___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node246.cluster Date: Sun Jan 30 13:26:49 2022 Arch: x86_64 Pid: 4016 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: -2960198.189405 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 83.84 MiB Calculator: 228.12 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 4.00 MiB Mixer: 0.59 MiB Hamiltonian: 1.28 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.69 MiB Arrays psit_nG: 144.84 MiB Eigensolver: 74.78 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 412 Bands to converge: occupied states only Number of valence electrons: 680 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set ORu O Ru O O O Ru O O O O Ru Ru O Ru OTi 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 3.196736 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 3.190164 2.950662 26.561205 ( 0.0000, 0.0000, 0.0000) 70 O 3.197148 0.163027 26.552165 ( 0.0000, 0.0000, 0.0000) 71 O 1.959894 1.562712 24.594547 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196232 6.206328 25.212094 ( 0.0000, 0.0000, 0.0000) 73 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 13:28:47 +0.43 +inf -628.578463 3 1 iter: 2 13:29:46 +1.51 -1.07 -1709.352791 34 1 iter: 3 13:30:46 -0.03 -0.67 -588.796155 36 1 iter: 4 13:31:46 +1.15 -1.12 -712.950265 2 1 iter: 5 13:32:46 +1.14 -1.05 -699.836671 37 1 iter: 6 13:33:46 +0.54 -1.06 -610.840539 35 1 iter: 7 13:34:46 -0.53 -1.19 -560.053812 38 1 iter: 8 13:35:46 -0.69 -1.26 -537.805704 38 1 iter: 9 13:36:47 -1.20 -1.44 -534.340545 34 1 iter: 10 13:37:47 -1.56 -1.47 -532.872554 36 1 iter: 11 13:38:47 -1.62 -1.49 -531.303519 35 1 iter: 12 13:39:47 -1.62 -1.53 -533.181769 4 1 iter: 13 13:40:47 -1.45 -1.51 -537.206417 3 1 iter: 14 13:41:47 -1.93 -1.47 -528.814037 4 1 iter: 15 13:42:47 -1.90 -1.67 -530.924301 4 1 iter: 16 13:43:47 -2.40 -1.64 -530.658063 3 1 iter: 17 13:44:47 -2.07 -1.66 -533.803524 3 1 iter: 18 13:45:47 -2.10 -1.67 -532.298626 36 1 iter: 19 13:46:47 -2.49 -1.76 -528.987994 4 1 iter: 20 13:47:47 -2.69 -2.01 -528.431271 4 1 iter: 21 13:48:47 -2.78 -2.10 -528.562668 3 1 iter: 22 13:49:47 -2.81 -2.23 -529.427061 3 1 iter: 23 13:50:47 -2.86 -2.04 -528.794345 3 1 iter: 24 13:51:47 -3.08 -2.17 -528.411019 4 1 iter: 25 13:52:47 -3.52 -2.51 -528.400421 3 1 iter: 26 13:53:47 -3.93 -2.60 -528.360958 3 1 iter: 27 13:54:47 -4.09 -2.69 -528.370393 2 1 iter: 28 13:55:47 -3.99 -2.70 -528.341869 3 1 iter: 29 13:56:47 -3.70 -2.88 -528.333880 3 1 iter: 30 13:57:47 -4.15 -3.00 -528.380779 3 1 iter: 31 13:58:47 -4.37 -2.73 -528.336267 3 1 iter: 32 13:59:47 -4.44 -3.14 -528.333537 3 1 iter: 33 14:00:47 -5.03 -3.22 -528.339444 3 1 iter: 34 14:01:47 -5.12 -3.14 -528.333943 3 1 iter: 35 14:02:47 -5.19 -3.26 -528.333533 3 1 iter: 36 14:03:47 -5.54 -3.28 -528.338433 3 1 iter: 37 14:04:46 -5.45 -3.21 -528.335124 3 1 iter: 38 14:05:46 -5.32 -3.39 -528.333636 3 1 iter: 39 14:06:46 -5.35 -3.37 -528.337355 3 1 iter: 40 14:07:46 -5.54 -3.38 -528.334382 3 1 iter: 41 14:08:46 -5.57 -3.47 -528.334838 3 1 iter: 42 14:09:46 -5.56 -3.70 -528.335586 3 1 iter: 43 14:10:46 -5.89 -3.71 -528.334755 3 1 iter: 44 14:11:46 -6.21 -3.86 -528.334235 2 1 iter: 45 14:12:46 -6.43 -3.92 -528.335799 2 1 iter: 46 14:13:45 -6.86 -3.78 -528.334656 2 1 iter: 47 14:14:45 -7.03 -4.01 -528.334788 2 1 iter: 48 14:15:43 -6.62 -4.01 -528.335053 3 1 iter: 49 14:16:38 -6.68 -4.02 -528.334998 2 1 iter: 50 14:17:36 -6.75 -4.07 -528.334663 2 1 iter: 51 14:18:36 -6.71 -4.23 -528.335101 2 1 iter: 52 14:19:36 -6.90 -4.10 -528.334413 2 1 iter: 53 14:20:36 -6.71 -4.25 -528.334439 2 1 iter: 54 14:21:36 -7.02 -4.52 -528.334618 2 1 iter: 55 14:22:36 -7.06 -4.62 -528.334714 2 1 iter: 56 14:23:36 -7.36 -4.55 -528.334539 2 1 iter: 57 14:24:36 -7.59 -4.66 -528.334768 2 1 Converged after 57 iterations. Dipole moment: (-60.155337, -51.615082, -0.190046) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +398.993919 Potential: -564.547814 External: +0.000000 XC: -385.345677 Entropy (-ST): -1.958991 Local: +23.544299 -------------------------- Free energy: -529.314264 Extrapolated: -528.334768 Dipole-layer corrected work functions: 5.685019, 6.261602 eV Fermi level: -5.97331 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.05753 0.46595 0 339 -6.01934 0.40872 0 340 -5.99525 0.36975 0 341 -5.91828 0.24386 1 338 -6.03242 0.42908 1 339 -6.00041 0.37823 1 340 -5.97763 0.34054 1 341 -5.94715 0.28997 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00007 -0.00392 -0.32153 1 O 0.00024 0.02877 0.51357 2 O -0.45753 0.00384 -0.66524 3 O 0.45762 0.00385 -0.66518 4 O 0.00530 0.05276 -0.11351 5 O -0.00238 0.00412 0.41107 6 O -0.05380 -0.02468 -0.05956 7 O 0.05310 -0.02472 -0.06168 8 O -0.01967 0.03463 -0.11935 9 O 0.01855 -0.15469 0.22739 10 O 0.11933 -0.05587 -0.00828 11 O -0.11324 -0.05891 -0.00355 12 O 0.01549 0.07629 0.16180 13 O -0.12415 0.04679 0.08628 14 O -0.00004 -0.00139 -0.34183 15 O 0.00033 0.00587 0.48713 16 O -0.45530 -0.00769 -0.66200 17 O 0.45538 -0.00781 -0.66207 18 O 0.00147 0.00468 0.14895 19 O -0.00216 -0.07334 0.29781 20 O -0.07446 0.02529 -0.02540 21 O 0.07436 0.02708 -0.02562 22 O -0.01416 -0.05793 -0.04321 23 O 0.00683 -0.07146 -0.06473 24 O 0.17761 0.08652 0.03213 25 O -0.18044 0.07846 0.04576 26 O 0.01121 -0.04602 0.25707 27 O -0.40683 0.57760 0.77731 28 O 0.40146 0.57330 0.78425 29 O -0.00014 0.00487 -0.31390 30 O -0.00050 0.00749 0.56110 31 O -0.46018 0.00167 -0.65616 32 O 0.46020 0.00177 -0.65618 33 O -0.00188 0.00959 -1.05384 34 O 0.00075 0.04572 0.45397 35 O -0.05472 -0.01268 -0.03169 36 O 0.05447 -0.01449 -0.03194 37 O -0.01149 0.05113 -0.05027 38 O -0.02277 -0.32029 1.23658 39 O -0.30674 0.02956 -0.07679 40 O 0.30920 0.03202 -0.06532 41 O 0.01026 0.02291 0.31027 42 O -0.48195 -0.61584 0.80977 43 O 0.48285 -0.61087 0.81980 44 O 0.00004 0.03106 1.42303 45 O 0.00024 -0.00801 1.44552 46 O 0.00017 -0.01805 1.41321 47 Ru -0.00009 0.00448 1.62519 48 Ru -0.00058 -0.04524 -2.39430 49 Ru -0.00044 0.12497 0.14658 50 Ru 0.00164 -0.03042 -0.37037 51 Ru 0.00013 0.14023 0.13831 52 Ru 0.00915 -0.18627 -0.21635 53 Ru -0.00492 0.50872 -0.87288 54 Ru -0.00423 -0.04423 -0.15230 55 Ru -0.00002 -0.00033 1.62960 56 Ru -0.00043 0.04987 -2.42289 57 Ru -0.00076 -0.08111 0.30687 58 Ru 0.00057 0.09010 -0.35513 59 Ru 0.00107 0.01714 0.11382 60 Ru 0.00079 0.46819 0.12959 61 Ru 0.00312 -0.45647 -0.78858 62 Ru -0.01027 0.43926 -0.56394 63 Ru -0.00010 -0.00104 1.62291 64 Ru -0.00008 -0.02148 -2.39194 65 Ru 0.00169 -0.11851 0.28619 66 Ru 0.00085 -0.04838 -0.31557 67 Ru -0.00219 -0.16510 0.08099 68 Ru -0.00170 -0.39384 -0.54694 69 O 0.00893 0.04473 0.65922 70 O 0.00448 -0.02245 0.62440 71 O 0.11469 0.05488 0.08052 72 Ru 0.01639 -0.02069 -3.36253 73 Ti 0.00142 0.02805 0.68285 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O Ru O O O Ru O O O O Ru Ru O Ru OTi 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 3.196799 0.001927 20.160717 ( 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 0.002055 -0.037271 23.388490 ( 0.0000, 0.0000, 0.0000) 9 O 3.195210 -0.017721 22.749530 ( 0.0000, 0.0000, 0.0000) 10 O 1.249136 1.546494 21.424222 ( 0.0000, 0.0000, 0.0000) 11 O 5.143998 1.546540 21.424801 ( 0.0000, 0.0000, 0.0000) 12 O -0.002063 0.031743 25.778451 ( 0.0000, 0.0000, 0.0000) 13 O 4.434932 1.565408 24.595283 ( 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 3.196842 3.103948 20.168900 ( 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 0.001616 3.130170 23.357596 ( 0.0000, 0.0000, 0.0000) 23 O 3.195164 3.118543 22.730093 ( 0.0000, 0.0000, 0.0000) 24 O 1.236850 4.663874 21.410726 ( 0.0000, 0.0000, 0.0000) 25 O 5.158397 4.664146 21.410208 ( 0.0000, 0.0000, 0.0000) 26 O -0.001849 3.078038 25.942521 ( 0.0000, 0.0000, 0.0000) 27 O 4.425699 4.645572 24.732393 ( 0.0000, 0.0000, 0.0000) 28 O 1.970204 4.648095 24.733015 ( 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 3.198638 6.218139 20.164623 ( 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 0.001175 6.242536 23.387120 ( 0.0000, 0.0000, 0.0000) 38 O 3.199624 6.214073 22.567445 ( 0.0000, 0.0000, 0.0000) 39 O 1.231650 7.777407 21.409687 ( 0.0000, 0.0000, 0.0000) 40 O 5.163641 7.777475 21.409205 ( 0.0000, 0.0000, 0.0000) 41 O -0.002717 6.186766 25.768829 ( 0.0000, 0.0000, 0.0000) 42 O 4.418665 7.770043 24.745838 ( 0.0000, 0.0000, 0.0000) 43 O 1.976105 7.769571 24.746484 ( 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 -0.000536 0.002590 21.425947 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195835 1.547046 21.470996 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197691 -0.020945 24.863582 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000975 1.604327 24.690313 ( 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 -0.000651 3.106682 21.407168 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197358 4.657787 21.454455 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198153 3.119749 24.875183 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000778 4.577369 24.739856 ( 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 0.000039 6.218159 21.441665 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000199 7.784377 24.714051 ( 0.0000, 0.0000, 0.0000) 69 O 3.190270 2.951194 26.569046 ( 0.0000, 0.0000, 0.0000) 70 O 3.197202 0.162760 26.559592 ( 0.0000, 0.0000, 0.0000) 71 O 1.961258 1.563365 24.595505 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196427 6.206081 25.172096 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197434 7.784367 21.462448 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:27:02 -1.90 +inf -530.267958 3 1 iter: 2 14:28:02 -1.02 -1.94 -699.020143 36 1 iter: 3 14:29:03 -1.37 -1.07 -531.426326 36 1 iter: 4 14:30:04 -1.73 -1.94 -528.981385 3 1 iter: 5 14:31:05 -2.49 -2.33 -528.821366 3 1 iter: 6 14:32:06 -2.72 -2.48 -528.659896 3 1 iter: 7 14:33:06 -2.89 -2.80 -528.658713 3 1 iter: 8 14:34:06 -3.29 -2.65 -528.616401 3 1 iter: 9 14:35:07 -3.66 -3.07 -528.633594 3 1 iter: 10 14:36:07 -3.76 -2.93 -528.611563 3 1 iter: 11 14:37:07 -4.09 -3.08 -528.620211 2 1 iter: 12 14:38:07 -4.22 -3.10 -528.631788 3 1 iter: 13 14:39:07 -4.40 -2.94 -528.620728 3 1 iter: 14 14:40:08 -4.46 -3.09 -528.612750 3 1 iter: 15 14:41:09 -4.74 -3.20 -528.606986 3 1 iter: 16 14:42:09 -5.10 -3.72 -528.605699 2 1 iter: 17 14:43:09 -5.46 -3.85 -528.608428 3 1 iter: 18 14:44:10 -5.46 -3.60 -528.605931 2 1 iter: 19 14:45:11 -5.73 -3.89 -528.606086 2 1 iter: 20 14:46:11 -6.04 -3.91 -528.606466 2 1 iter: 21 14:47:12 -6.27 -4.09 -528.606725 2 1 iter: 22 14:48:13 -6.30 -4.09 -528.606613 2 1 iter: 23 14:49:13 -6.44 -4.18 -528.606817 2 1 iter: 24 14:50:14 -6.69 -4.24 -528.607476 2 1 iter: 25 14:51:15 -7.06 -4.17 -528.606919 2 1 iter: 26 14:52:16 -7.15 -4.42 -528.607096 2 1 iter: 27 14:53:17 -7.09 -4.46 -528.607357 1 1 iter: 28 14:54:17 -7.32 -4.28 -528.607187 2 1 iter: 29 14:55:17 -7.46 -4.31 -528.607135 2 1 Converged after 29 iterations. Dipole moment: (-60.138706, -52.091477, -0.220952) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +395.798357 Potential: -562.058454 External: +0.000000 XC: -384.983490 Entropy (-ST): -1.937661 Local: +23.605283 -------------------------- Free energy: -529.575965 Extrapolated: -528.607135 Dipole-layer corrected work functions: 5.683603, 6.353952 eV Fermi level: -6.01878 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.10288 0.46579 0 339 -6.06701 0.41220 0 340 -6.04242 0.37256 0 341 -5.94913 0.22174 1 338 -6.07667 0.42722 1 339 -6.04520 0.37712 1 340 -6.02440 0.34270 1 341 -5.99446 0.29301 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 -0.00749 -0.32338 1 O 0.00021 0.03007 0.51394 2 O -0.45812 0.00372 -0.66156 3 O 0.45820 0.00373 -0.66151 4 O 0.00586 -0.01444 -0.02864 5 O -0.00234 0.01050 0.40506 6 O -0.05349 -0.02211 -0.05990 7 O 0.05285 -0.02218 -0.06191 8 O -0.01807 0.02025 -0.10328 9 O 0.01821 -0.22504 0.19465 10 O 0.09741 -0.05416 -0.00141 11 O -0.09219 -0.05718 0.00378 12 O 0.01411 0.02020 -0.00247 13 O -0.06513 0.02296 0.06297 14 O -0.00003 0.00075 -0.34517 15 O 0.00035 0.00410 0.48668 16 O -0.45543 -0.00733 -0.65844 17 O 0.45551 -0.00745 -0.65851 18 O 0.00078 0.03300 0.16821 19 O -0.00218 -0.06876 0.30140 20 O -0.07006 0.01705 -0.03455 21 O 0.06997 0.01884 -0.03471 22 O -0.01301 -0.04030 -0.06293 23 O 0.00684 -0.01394 -0.06695 24 O 0.15067 0.08295 0.04955 25 O -0.15299 0.07609 0.06073 26 O 0.01139 -0.01034 0.08951 27 O -0.24832 0.46914 0.73059 28 O 0.23292 0.45793 0.72957 29 O -0.00013 0.00605 -0.31666 30 O -0.00051 0.00467 0.55861 31 O -0.46009 0.00165 -0.65264 32 O 0.46011 0.00174 -0.65267 33 O -0.00708 0.06623 -0.74885 34 O 0.00055 0.03782 0.45267 35 O -0.04633 -0.00561 -0.04214 36 O 0.04614 -0.00740 -0.04229 37 O -0.01062 0.02668 -0.01255 38 O -0.00357 -0.20335 1.22182 39 O -0.16711 0.01425 -0.05535 40 O 0.16710 0.01559 -0.04505 41 O 0.00940 0.03059 0.18497 42 O -0.31753 -0.50695 0.73792 43 O 0.31520 -0.50123 0.74922 44 O 0.00003 0.03425 1.42830 45 O 0.00025 -0.01023 1.45040 46 O 0.00016 -0.01748 1.42005 47 Ru -0.00009 0.00361 1.63122 48 Ru -0.00055 -0.04522 -2.39072 49 Ru -0.00039 0.11449 0.13206 50 Ru 0.00154 -0.03113 -0.36549 51 Ru 0.00053 0.14543 0.09108 52 Ru 0.00807 -0.10470 -0.24444 53 Ru -0.00484 0.46578 -0.10939 54 Ru -0.00438 -0.01117 -0.01484 55 Ru -0.00002 0.00056 1.63617 56 Ru -0.00043 0.05330 -2.42238 57 Ru -0.00083 -0.07623 0.32269 58 Ru 0.00053 0.08872 -0.35115 59 Ru 0.00123 0.01440 0.08259 60 Ru 0.00016 0.27064 0.04767 61 Ru -0.00237 -0.38556 -0.10378 62 Ru -0.00696 0.25315 -0.33964 63 Ru -0.00010 -0.00124 1.62911 64 Ru -0.00004 -0.02407 -2.39439 65 Ru 0.00165 -0.11979 0.21187 66 Ru 0.00077 -0.04672 -0.30990 67 Ru -0.00171 -0.15126 -0.01669 68 Ru -0.00108 -0.23319 -0.30476 69 O 0.00624 0.10003 0.03634 70 O 0.00382 -0.08394 -0.00693 71 O 0.05578 0.03287 0.05778 72 Ru 0.01998 -0.01555 -3.33598 73 Ti 0.00124 0.02787 0.54651 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O Ru O O O Ru O O O O Ru Ru O Ru OTi 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 3.196867 0.001940 20.160140 ( 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 0.001834 -0.036989 23.387209 ( 0.0000, 0.0000, 0.0000) 9 O 3.195429 -0.020219 22.751950 ( 0.0000, 0.0000, 0.0000) 10 O 1.250362 1.545841 21.424186 ( 0.0000, 0.0000, 0.0000) 11 O 5.142837 1.545851 21.424826 ( 0.0000, 0.0000, 0.0000) 12 O -0.001890 0.032140 25.778876 ( 0.0000, 0.0000, 0.0000) 13 O 4.433989 1.565748 24.596101 ( 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 3.196854 3.104265 20.170860 ( 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 0.001457 3.129639 23.356898 ( 0.0000, 0.0000, 0.0000) 23 O 3.195246 3.118217 22.729298 ( 0.0000, 0.0000, 0.0000) 24 O 1.238728 4.664877 21.411271 ( 0.0000, 0.0000, 0.0000) 25 O 5.156490 4.665063 21.410894 ( 0.0000, 0.0000, 0.0000) 26 O -0.001713 3.077816 25.944055 ( 0.0000, 0.0000, 0.0000) 27 O 4.422289 4.651486 24.741265 ( 0.0000, 0.0000, 0.0000) 28 O 1.973458 4.653894 24.741898 ( 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 3.198568 6.218775 20.154817 ( 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 0.001046 6.242923 23.386865 ( 0.0000, 0.0000, 0.0000) 38 O 3.199528 6.211316 22.582109 ( 0.0000, 0.0000, 0.0000) 39 O 1.229264 7.777620 21.408965 ( 0.0000, 0.0000, 0.0000) 40 O 5.166034 7.777708 21.408610 ( 0.0000, 0.0000, 0.0000) 41 O -0.002603 6.187111 25.771389 ( 0.0000, 0.0000, 0.0000) 42 O 4.414410 7.763674 24.754868 ( 0.0000, 0.0000, 0.0000) 43 O 1.980341 7.763269 24.755646 ( 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 -0.000531 0.004316 21.427168 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195934 1.545568 21.468148 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197633 -0.015252 24.860161 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000923 1.604102 24.689755 ( 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 -0.000637 3.106862 21.408243 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197362 4.661573 21.455252 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198140 3.114938 24.872048 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000686 4.580913 24.735171 ( 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 0.000017 6.216311 21.441736 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000213 7.781142 24.709734 ( 0.0000, 0.0000, 0.0000) 69 O 3.190353 2.952238 26.571203 ( 0.0000, 0.0000, 0.0000) 70 O 3.197249 0.161925 26.561255 ( 0.0000, 0.0000, 0.0000) 71 O 1.962088 1.563819 24.596259 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196657 6.205881 25.132097 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197450 7.784701 21.469366 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:57:44 -2.05 +inf -529.672665 3 1 iter: 2 14:58:45 -1.41 -2.08 -619.378759 36 1 iter: 3 14:59:46 -1.70 -1.22 -530.200371 34 1 iter: 4 15:00:44 -2.37 -2.07 -528.995571 4 1 iter: 5 15:01:38 -2.82 -2.53 -528.907989 3 1 iter: 6 15:02:37 -3.30 -2.69 -528.859193 3 1 iter: 7 15:03:38 -3.50 -2.96 -528.837273 3 1 iter: 8 15:04:38 -4.23 -3.05 -528.861306 2 1 iter: 9 15:05:38 -4.35 -2.90 -528.835633 2 1 iter: 10 15:06:39 -4.65 -3.35 -528.852415 3 1 iter: 11 15:07:39 -4.47 -2.99 -528.832464 3 1 iter: 12 15:08:39 -4.70 -3.49 -528.840821 3 1 iter: 13 15:09:39 -4.87 -3.15 -528.832727 3 1 iter: 14 15:10:40 -5.33 -3.68 -528.833081 2 1 iter: 15 15:11:40 -5.41 -3.63 -528.830551 2 1 iter: 16 15:12:40 -5.86 -3.68 -528.831553 2 1 iter: 17 15:13:41 -5.94 -3.97 -528.831308 2 1 iter: 18 15:14:41 -6.08 -4.06 -528.831375 2 1 iter: 19 15:15:41 -6.40 -3.98 -528.831099 2 1 iter: 20 15:16:41 -6.41 -3.92 -528.832345 2 1 iter: 21 15:17:41 -6.44 -3.97 -528.831718 2 1 iter: 22 15:18:41 -6.51 -4.33 -528.831478 2 1 iter: 23 15:19:40 -6.66 -4.26 -528.831753 2 1 iter: 24 15:20:40 -6.90 -4.57 -528.831773 2 1 iter: 25 15:21:41 -7.01 -4.55 -528.831602 2 1 iter: 26 15:22:41 -7.24 -4.29 -528.832168 2 1 iter: 27 15:23:42 -7.24 -4.33 -528.831577 2 1 iter: 28 15:24:42 -7.67 -4.50 -528.831669 2 1 Converged after 28 iterations. Dipole moment: (-60.125141, -52.388194, -0.234540) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +394.842089 Potential: -561.345614 External: +0.000000 XC: -384.979069 Entropy (-ST): -1.914302 Local: +23.608076 -------------------------- Free energy: -529.788820 Extrapolated: -528.831669 Dipole-layer corrected work functions: 5.684957, 6.396530 eV Fermi level: -6.04074 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.12376 0.46426 0 339 -6.09080 0.41507 0 340 -6.06556 0.37448 0 341 -5.97118 0.22186 1 338 -6.09724 0.42506 1 339 -6.07069 0.38287 1 340 -6.04649 0.34292 1 341 -6.01717 0.29422 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 -0.01006 -0.32190 1 O 0.00019 0.03090 0.51494 2 O -0.45887 0.00362 -0.66324 3 O 0.45894 0.00363 -0.66320 4 O 0.00575 -0.06137 0.02576 5 O -0.00231 0.01629 0.40370 6 O -0.05540 -0.02026 -0.05682 7 O 0.05480 -0.02036 -0.05873 8 O -0.01599 0.01520 -0.08238 9 O 0.01744 -0.27044 0.14834 10 O 0.07821 -0.04866 0.00057 11 O -0.07272 -0.05060 0.00576 12 O 0.01251 -0.02073 -0.09333 13 O -0.01931 0.00761 0.05945 14 O -0.00002 0.00193 -0.34525 15 O 0.00036 0.00231 0.48699 16 O -0.45583 -0.00704 -0.66045 17 O 0.45590 -0.00717 -0.66052 18 O -0.00061 0.05552 0.16614 19 O -0.00218 -0.06516 0.30822 20 O -0.06769 0.01064 -0.03927 21 O 0.06761 0.01238 -0.03944 22 O -0.01182 -0.03327 -0.06492 23 O 0.00657 0.03254 -0.07870 24 O 0.12662 0.07588 0.06130 25 O -0.12897 0.07001 0.07042 26 O 0.01078 0.01406 -0.00773 27 O -0.08824 0.30823 0.63739 28 O 0.07723 0.30275 0.63326 29 O -0.00011 0.00710 -0.31612 30 O -0.00048 0.00156 0.55705 31 O -0.46022 0.00167 -0.65472 32 O 0.46023 0.00177 -0.65475 33 O -0.01095 0.10472 -0.41643 34 O 0.00041 0.03090 0.45107 35 O -0.04007 0.00030 -0.04925 36 O 0.03993 -0.00140 -0.04934 37 O -0.00957 0.00795 0.01164 38 O -0.01156 -0.10576 1.25869 39 O -0.07405 0.00029 -0.03439 40 O 0.07304 0.00106 -0.02590 41 O 0.01110 0.03110 0.10562 42 O -0.20666 -0.33876 0.71653 43 O 0.20487 -0.33152 0.72266 44 O 0.00002 0.03688 1.42108 45 O 0.00024 -0.01188 1.44349 46 O 0.00015 -0.01711 1.41412 47 Ru -0.00009 0.00286 1.63231 48 Ru -0.00052 -0.04490 -2.39766 49 Ru -0.00034 0.10401 0.12249 50 Ru 0.00145 -0.03155 -0.36304 51 Ru 0.00057 0.12903 0.05690 52 Ru 0.00716 -0.05591 -0.23756 53 Ru -0.00465 0.36335 0.11632 54 Ru -0.00467 0.00809 0.02989 55 Ru -0.00002 0.00139 1.63805 56 Ru -0.00042 0.05538 -2.43237 57 Ru -0.00089 -0.07001 0.33258 58 Ru 0.00051 0.08650 -0.34917 59 Ru 0.00120 0.01211 0.06040 60 Ru -0.00008 0.13151 0.01888 61 Ru -0.00479 -0.28222 0.08423 62 Ru -0.00495 0.13911 -0.19814 63 Ru -0.00010 -0.00149 1.63042 64 Ru -0.00002 -0.02542 -2.40720 65 Ru 0.00149 -0.11873 0.15106 66 Ru 0.00070 -0.04450 -0.30554 67 Ru -0.00154 -0.12454 -0.07881 68 Ru -0.00063 -0.13575 -0.14806 69 O 0.00768 0.11215 -0.13639 70 O 0.00343 -0.09256 -0.16139 71 O 0.01054 0.01773 0.05455 72 Ru 0.01745 -0.05525 -3.31615 73 Ti 0.00109 0.05502 0.43597 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O Ru O O O Ru O O O O Ru Ru O Ru OTi 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 3.196934 0.001529 20.160041 ( 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 0.001633 -0.036740 23.386132 ( 0.0000, 0.0000, 0.0000) 9 O 3.195641 -0.023131 22.753914 ( 0.0000, 0.0000, 0.0000) 10 O 1.251412 1.545244 21.424162 ( 0.0000, 0.0000, 0.0000) 11 O 5.141856 1.545230 21.424862 ( 0.0000, 0.0000, 0.0000) 12 O -0.001733 0.032166 25.778532 ( 0.0000, 0.0000, 0.0000) 13 O 4.433466 1.565955 24.596917 ( 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 3.196851 3.104792 20.172777 ( 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 0.001309 3.129158 23.356203 ( 0.0000, 0.0000, 0.0000) 23 O 3.195325 3.118323 22.728371 ( 0.0000, 0.0000, 0.0000) 24 O 1.240386 4.665810 21.411923 ( 0.0000, 0.0000, 0.0000) 25 O 5.154802 4.665921 21.411668 ( 0.0000, 0.0000, 0.0000) 26 O -0.001584 3.077812 25.944760 ( 0.0000, 0.0000, 0.0000) 27 O 4.420413 4.655795 24.749209 ( 0.0000, 0.0000, 0.0000) 28 O 1.975240 4.658161 24.749828 ( 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 3.198462 6.219759 20.148221 ( 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 0.000926 6.243139 23.386823 ( 0.0000, 0.0000, 0.0000) 38 O 3.199314 6.209462 22.597270 ( 0.0000, 0.0000, 0.0000) 39 O 1.227698 7.777701 21.408442 ( 0.0000, 0.0000, 0.0000) 40 O 5.167599 7.777803 21.408195 ( 0.0000, 0.0000, 0.0000) 41 O -0.002467 6.187452 25.773262 ( 0.0000, 0.0000, 0.0000) 42 O 4.411129 7.758990 24.763806 ( 0.0000, 0.0000, 0.0000) 43 O 1.983613 7.758668 24.764656 ( 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 -0.000526 0.005860 21.428083 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196026 1.544506 21.465406 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197576 -0.010611 24.858118 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000868 1.604042 24.689491 ( 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 -0.000623 3.107021 21.409122 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197364 4.664116 21.455852 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198108 3.111153 24.869987 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000610 4.583477 24.731711 ( 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 -0.000004 6.214731 21.441258 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000224 7.778742 24.706787 ( 0.0000, 0.0000, 0.0000) 69 O 3.190455 2.953341 26.572361 ( 0.0000, 0.0000, 0.0000) 70 O 3.197294 0.161081 26.562132 ( 0.0000, 0.0000, 0.0000) 71 O 1.962505 1.564139 24.597014 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196853 6.205230 25.092102 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197464 7.785339 21.475284 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:27:07 -2.12 +inf -530.318134 3 1 iter: 2 15:28:07 -1.27 -2.07 -638.864492 38 1 iter: 3 15:29:03 -1.60 -1.19 -530.644121 36 1 iter: 4 15:29:59 -2.16 -2.09 -529.753635 3 1 iter: 5 15:30:59 -2.86 -2.19 -529.163598 3 1 iter: 6 15:31:59 -3.12 -2.58 -529.055397 3 1 iter: 7 15:32:59 -3.43 -3.21 -529.067076 2 1 iter: 8 15:33:59 -4.08 -2.94 -529.068439 3 1 iter: 9 15:34:59 -4.25 -2.79 -529.044875 2 1 iter: 10 15:35:59 -4.40 -3.23 -529.046661 3 1 iter: 11 15:36:59 -4.52 -3.25 -529.046212 3 1 iter: 12 15:37:59 -4.54 -3.23 -529.039011 2 1 iter: 13 15:38:59 -4.88 -3.60 -529.038137 3 1 iter: 14 15:40:00 -5.08 -3.69 -529.038361 3 1 iter: 15 15:41:00 -5.19 -3.72 -529.036485 3 1 iter: 16 15:42:01 -5.67 -3.49 -529.037449 3 1 iter: 17 15:43:01 -5.70 -3.74 -529.037968 3 1 iter: 18 15:44:01 -6.09 -3.77 -529.036832 2 1 iter: 19 15:45:01 -6.51 -3.86 -529.036939 2 1 iter: 20 15:46:02 -6.49 -3.98 -529.037287 2 1 iter: 21 15:47:02 -6.64 -4.18 -529.036854 2 1 iter: 22 15:48:02 -6.65 -3.98 -529.037498 2 1 iter: 23 15:49:02 -6.88 -4.18 -529.037659 2 1 iter: 24 15:50:02 -7.01 -4.18 -529.037227 2 1 iter: 25 15:51:03 -6.94 -4.19 -529.037427 2 1 iter: 26 15:52:03 -7.16 -4.47 -529.037514 2 1 iter: 27 15:53:03 -7.15 -4.56 -529.037386 2 1 iter: 28 15:54:03 -7.17 -4.42 -529.037688 2 1 iter: 29 15:55:03 -7.05 -4.36 -529.037837 2 1 iter: 30 15:56:03 -7.13 -4.26 -529.037334 2 1 iter: 31 15:57:04 -7.47 -4.28 -529.037518 2 1 Converged after 31 iterations. Dipole moment: (-60.114494, -52.504007, -0.244813) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +394.502610 Potential: -561.136037 External: +0.000000 XC: -385.072004 Entropy (-ST): -1.889084 Local: +23.612455 -------------------------- Free energy: -529.982060 Extrapolated: -529.037518 Dipole-layer corrected work functions: 5.684426, 6.427169 eV Fermi level: -6.05580 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13828 0.46351 0 339 -6.10686 0.41663 0 340 -6.08199 0.37673 0 341 -5.98634 0.22202 1 338 -6.11182 0.42433 1 339 -6.08958 0.38911 1 340 -6.06040 0.34101 1 341 -6.03292 0.29537 Gap: 0.027 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 -0.01244 -0.32209 1 O 0.00016 0.03060 0.51475 2 O -0.45909 0.00344 -0.66238 3 O 0.45916 0.00345 -0.66235 4 O 0.00520 -0.09220 0.05821 5 O -0.00227 0.02174 0.40173 6 O -0.05756 -0.01904 -0.05444 7 O 0.05700 -0.01919 -0.05627 8 O -0.01386 0.01228 -0.06298 9 O 0.01600 -0.28886 0.10729 10 O 0.06167 -0.04224 0.00054 11 O -0.05561 -0.04249 0.00508 12 O 0.01101 -0.04397 -0.14841 13 O 0.01415 -0.00283 0.04889 14 O -0.00002 0.00290 -0.34685 15 O 0.00039 0.00086 0.48602 16 O -0.45577 -0.00662 -0.65982 17 O 0.45584 -0.00674 -0.65988 18 O -0.00151 0.06816 0.15745 19 O -0.00217 -0.06239 0.31444 20 O -0.06615 0.00631 -0.04466 21 O 0.06605 0.00796 -0.04494 22 O -0.01050 -0.02968 -0.06064 23 O 0.00597 0.06292 -0.08110 24 O 0.10817 0.06972 0.06941 25 O -0.11130 0.06504 0.07705 26 O 0.00978 0.02713 -0.06725 27 O -0.00086 0.18689 0.58021 28 O -0.00251 0.18669 0.58459 29 O -0.00011 0.00813 -0.31752 30 O -0.00044 -0.00140 0.55526 31 O -0.45990 0.00164 -0.65410 32 O 0.45991 0.00173 -0.65414 33 O -0.00740 0.13117 -0.21904 34 O 0.00025 0.02468 0.44659 35 O -0.03602 0.00474 -0.05706 36 O 0.03591 0.00317 -0.05714 37 O -0.00849 -0.00432 0.02008 38 O -0.01503 -0.05383 1.24239 39 O -0.01154 -0.01283 -0.01674 40 O 0.00984 -0.01269 -0.01005 41 O 0.01194 0.02954 0.05556 42 O -0.06289 -0.20418 0.60058 43 O 0.06299 -0.19802 0.60338 44 O 0.00002 0.03865 1.42350 45 O 0.00024 -0.01308 1.44609 46 O 0.00014 -0.01680 1.41791 47 Ru -0.00008 0.00199 1.63476 48 Ru -0.00049 -0.04505 -2.39643 49 Ru -0.00031 0.09417 0.11467 50 Ru 0.00138 -0.03239 -0.36209 51 Ru 0.00069 0.10764 0.03354 52 Ru 0.00651 -0.02250 -0.22198 53 Ru -0.00439 0.27996 0.26330 54 Ru -0.00495 0.01946 0.05372 55 Ru -0.00002 0.00214 1.64127 56 Ru -0.00042 0.05747 -2.43237 57 Ru -0.00099 -0.06285 0.33890 58 Ru 0.00050 0.08417 -0.34924 59 Ru 0.00120 0.01035 0.04367 60 Ru -0.00055 0.04128 0.01609 61 Ru -0.00591 -0.20674 0.20032 62 Ru -0.00335 0.05952 -0.08680 63 Ru -0.00009 -0.00154 1.63340 64 Ru -0.00000 -0.02603 -2.40923 65 Ru 0.00132 -0.11519 0.11116 66 Ru 0.00066 -0.04178 -0.30382 67 Ru -0.00131 -0.09726 -0.11520 68 Ru -0.00023 -0.06592 -0.02672 69 O 0.00750 0.11024 -0.23005 70 O 0.00319 -0.08582 -0.23656 71 O -0.02224 0.00662 0.04407 72 Ru 0.01573 -0.07437 -3.41284 73 Ti 0.00081 0.07838 0.33693 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi 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 3.196993 0.000938 20.160128 ( 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 0.001455 -0.036510 23.385235 ( 0.0000, 0.0000, 0.0000) 9 O 3.195834 -0.026034 22.755506 ( 0.0000, 0.0000, 0.0000) 10 O 1.252313 1.544718 21.424130 ( 0.0000, 0.0000, 0.0000) 11 O 5.141029 1.544695 21.424883 ( 0.0000, 0.0000, 0.0000) 12 O -0.001591 0.032058 25.777896 ( 0.0000, 0.0000, 0.0000) 13 O 4.433182 1.566091 24.597628 ( 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 3.105379 20.174547 ( 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 0.001176 3.128702 23.355586 ( 0.0000, 0.0000, 0.0000) 23 O 3.195397 3.118620 22.727465 ( 0.0000, 0.0000, 0.0000) 24 O 1.241870 4.666671 21.412611 ( 0.0000, 0.0000, 0.0000) 25 O 5.153280 4.666716 21.412464 ( 0.0000, 0.0000, 0.0000) 26 O -0.001467 3.077877 25.945113 ( 0.0000, 0.0000, 0.0000) 27 O 4.419108 4.659093 24.756548 ( 0.0000, 0.0000, 0.0000) 28 O 1.976532 4.661468 24.757251 ( 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 3.198404 6.220885 20.143057 ( 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 0.000818 6.243271 23.386804 ( 0.0000, 0.0000, 0.0000) 38 O 3.199071 6.207945 22.611825 ( 0.0000, 0.0000, 0.0000) 39 O 1.226562 7.777679 21.408063 ( 0.0000, 0.0000, 0.0000) 40 O 5.168730 7.777791 21.407908 ( 0.0000, 0.0000, 0.0000) 41 O -0.002329 6.187762 25.774790 ( 0.0000, 0.0000, 0.0000) 42 O 4.409101 7.755449 24.771420 ( 0.0000, 0.0000, 0.0000) 43 O 1.985654 7.755193 24.772315 ( 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 -0.000520 0.007169 21.428824 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196110 1.543677 21.462901 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197524 -0.006743 24.856731 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000812 1.604045 24.689309 ( 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 -0.000610 3.107164 21.409864 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197362 4.666036 21.456511 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198073 3.108017 24.868383 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000548 4.585478 24.729089 ( 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 6.213417 21.440590 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000231 7.776846 24.704730 ( 0.0000, 0.0000, 0.0000) 69 O 3.190553 2.954338 26.573245 ( 0.0000, 0.0000, 0.0000) 70 O 3.197336 0.160384 26.562906 ( 0.0000, 0.0000, 0.0000) 71 O 1.962692 1.564377 24.597664 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197029 6.204462 25.052110 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197475 7.786155 21.480314 ( 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 15:59:20 -2.13 +inf -530.500135 3 1 iter: 2 16:00:21 -1.29 -2.07 -641.571043 35 1 iter: 3 16:01:21 -1.61 -1.18 -530.606833 35 1 iter: 4 16:02:21 -2.19 -2.12 -529.824172 3 1 iter: 5 16:03:21 -2.89 -2.22 -529.336593 3 1 iter: 6 16:04:21 -3.17 -2.62 -529.248833 3 1 iter: 7 16:05:21 -3.49 -3.21 -529.253627 2 1 iter: 8 16:06:21 -4.15 -3.02 -529.255397 3 1 iter: 9 16:07:21 -4.40 -2.84 -529.237814 2 1 iter: 10 16:08:21 -4.60 -3.24 -529.237982 3 1 iter: 11 16:09:21 -4.61 -3.30 -529.238546 3 1 iter: 12 16:10:21 -4.65 -3.26 -529.234008 2 1 iter: 13 16:11:21 -5.02 -3.51 -529.232151 3 1 iter: 14 16:12:21 -5.20 -3.72 -529.232097 3 1 iter: 15 16:13:21 -5.29 -3.70 -529.230509 2 1 iter: 16 16:14:21 -5.96 -3.83 -529.231199 2 1 iter: 17 16:15:21 -5.87 -3.98 -529.231380 3 1 iter: 18 16:16:21 -6.24 -3.81 -529.230644 3 1 iter: 19 16:17:21 -6.59 -3.93 -529.230946 2 1 iter: 20 16:18:21 -6.61 -4.21 -529.230918 2 1 iter: 21 16:19:21 -6.54 -4.17 -529.230907 2 1 iter: 22 16:20:19 -6.68 -4.31 -529.231273 2 1 iter: 23 16:21:13 -6.97 -4.48 -529.231063 2 1 iter: 24 16:22:12 -7.13 -4.42 -529.230890 2 1 iter: 25 16:23:12 -7.36 -4.13 -529.231153 2 1 iter: 26 16:24:12 -7.89 -4.64 -529.231081 2 1 Converged after 26 iterations. Dipole moment: (-60.106211, -52.529943, -0.253242) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +394.393916 Potential: -561.106877 External: +0.000000 XC: -385.203059 Entropy (-ST): -1.864605 Local: +23.617241 -------------------------- Free energy: -530.163383 Extrapolated: -529.231081 Dipole-layer corrected work functions: 5.684666, 6.452980 eV Fermi level: -6.06882 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.15065 0.46258 0 339 -6.12043 0.41749 0 340 -6.09617 0.37862 0 341 -5.99922 0.22179 1 338 -6.12508 0.42470 1 339 -6.10483 0.39270 1 340 -6.07243 0.33934 1 341 -6.04625 0.29587 Gap: 0.026 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 -0.01409 -0.32119 1 O 0.00014 0.03067 0.51533 2 O -0.45919 0.00335 -0.66256 3 O 0.45926 0.00336 -0.66253 4 O 0.00479 -0.11651 0.08426 5 O -0.00225 0.02659 0.40031 6 O -0.06013 -0.01799 -0.05069 7 O 0.05961 -0.01820 -0.05246 8 O -0.01232 0.00996 -0.04809 9 O 0.01483 -0.30372 0.07905 10 O 0.04716 -0.03812 0.00041 11 O -0.04102 -0.03716 0.00418 12 O 0.00991 -0.05548 -0.18380 13 O 0.03363 -0.01172 0.04111 14 O -0.00001 0.00324 -0.34734 15 O 0.00042 -0.00096 0.48559 16 O -0.45565 -0.00644 -0.66039 17 O 0.45572 -0.00657 -0.66045 18 O -0.00183 0.07628 0.15777 19 O -0.00217 -0.05973 0.32070 20 O -0.06531 0.00253 -0.04806 21 O 0.06520 0.00413 -0.04840 22 O -0.00934 -0.02714 -0.05451 23 O 0.00547 0.09091 -0.07558 24 O 0.09654 0.06716 0.07639 25 O -0.10029 0.06349 0.08284 26 O 0.00901 0.03171 -0.10862 27 O 0.03563 0.10078 0.53963 28 O -0.04241 0.09574 0.53870 29 O -0.00010 0.00907 -0.31745 30 O -0.00042 -0.00485 0.55275 31 O -0.45948 0.00175 -0.65469 32 O 0.45948 0.00184 -0.65472 33 O -0.00496 0.14569 -0.08802 34 O 0.00009 0.01897 0.44369 35 O -0.03276 0.00884 -0.06261 36 O 0.03268 0.00737 -0.06268 37 O -0.00762 -0.01398 0.03214 38 O -0.00433 0.01094 1.34478 39 O 0.03832 -0.02329 -0.00168 40 O -0.04047 -0.02368 0.00359 41 O 0.01234 0.02840 0.02098 42 O 0.03856 -0.11756 0.49234 43 O -0.03662 -0.11113 0.49207 44 O 0.00002 0.04028 1.42313 45 O 0.00023 -0.01420 1.44602 46 O 0.00014 -0.01669 1.41862 47 Ru -0.00008 0.00157 1.63438 48 Ru -0.00047 -0.04518 -2.39808 49 Ru -0.00028 0.08542 0.10875 50 Ru 0.00132 -0.03273 -0.36093 51 Ru 0.00083 0.08438 0.01302 52 Ru 0.00590 0.00348 -0.19808 53 Ru -0.00393 0.20147 0.38782 54 Ru -0.00517 0.02767 0.07091 55 Ru -0.00002 0.00259 1.64181 56 Ru -0.00041 0.05883 -2.43500 57 Ru -0.00112 -0.05537 0.34561 58 Ru 0.00049 0.08133 -0.34871 59 Ru 0.00119 0.00953 0.02668 60 Ru -0.00092 -0.03644 0.00841 61 Ru -0.00636 -0.14409 0.30073 62 Ru -0.00151 -0.00764 0.01738 63 Ru -0.00009 -0.00178 1.63330 64 Ru 0.00002 -0.02569 -2.41346 65 Ru 0.00124 -0.11039 0.08004 66 Ru 0.00061 -0.03911 -0.30141 67 Ru -0.00120 -0.07057 -0.13864 68 Ru 0.00015 -0.00144 0.07788 69 O 0.00729 0.10909 -0.29197 70 O 0.00310 -0.07984 -0.28488 71 O -0.04114 -0.00287 0.03639 72 Ru 0.01455 -0.06785 -3.37726 73 Ti 0.00061 0.09736 0.25223 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi 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 3.197050 0.000188 20.160369 ( 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 0.001284 -0.036287 23.384432 ( 0.0000, 0.0000, 0.0000) 9 O 3.196020 -0.029045 22.756936 ( 0.0000, 0.0000, 0.0000) 10 O 1.253119 1.544212 21.424092 ( 0.0000, 0.0000, 0.0000) 11 O 5.140297 1.544190 21.424889 ( 0.0000, 0.0000, 0.0000) 12 O -0.001455 0.031927 25.777107 ( 0.0000, 0.0000, 0.0000) 13 O 4.432982 1.566171 24.598292 ( 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 3.196831 3.106009 20.176362 ( 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 0.001050 3.128248 23.355034 ( 0.0000, 0.0000, 0.0000) 23 O 3.195465 3.119121 22.726629 ( 0.0000, 0.0000, 0.0000) 24 O 1.243315 4.667537 21.413355 ( 0.0000, 0.0000, 0.0000) 25 O 5.151791 4.667524 21.413311 ( 0.0000, 0.0000, 0.0000) 26 O -0.001355 3.077929 25.945275 ( 0.0000, 0.0000, 0.0000) 27 O 4.417799 4.661883 24.763753 ( 0.0000, 0.0000, 0.0000) 28 O 1.977768 4.664194 24.764464 ( 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 3.198373 6.222083 20.138489 ( 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 0.000715 6.243346 23.386871 ( 0.0000, 0.0000, 0.0000) 38 O 3.198960 6.206924 22.627849 ( 0.0000, 0.0000, 0.0000) 39 O 1.225718 7.777581 21.407791 ( 0.0000, 0.0000, 0.0000) 40 O 5.169568 7.777699 21.407717 ( 0.0000, 0.0000, 0.0000) 41 O -0.002186 6.188063 25.776170 ( 0.0000, 0.0000, 0.0000) 42 O 4.407761 7.752380 24.778161 ( 0.0000, 0.0000, 0.0000) 43 O 1.987026 7.752196 24.779077 ( 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 -0.000513 0.008281 21.429436 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196192 1.542989 21.460614 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197475 -0.003452 24.855951 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000753 1.604089 24.689177 ( 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 -0.000597 3.107306 21.410487 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197357 4.667473 21.457156 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198039 3.105285 24.867232 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000499 4.587070 24.727198 ( 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 6.212310 21.439814 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000236 7.775376 24.703371 ( 0.0000, 0.0000, 0.0000) 69 O 3.190649 2.955306 26.574038 ( 0.0000, 0.0000, 0.0000) 70 O 3.197378 0.159766 26.563695 ( 0.0000, 0.0000, 0.0000) 71 O 1.962797 1.564554 24.598268 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197198 6.203842 25.012115 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197485 7.787132 21.484793 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:26:37 -2.16 +inf -531.121801 3 1 iter: 2 16:27:38 -1.14 -2.01 -673.475287 37 1 iter: 3 16:28:38 -1.54 -1.11 -531.473793 37 1 iter: 4 16:29:38 -2.09 -1.97 -529.967144 3 1 iter: 5 16:30:38 -2.67 -2.26 -529.503950 3 1 iter: 6 16:31:39 -3.03 -2.73 -529.443462 3 1 iter: 7 16:32:39 -3.49 -3.14 -529.429101 2 1 iter: 8 16:33:39 -3.89 -3.30 -529.429433 3 1 iter: 9 16:34:39 -4.10 -3.21 -529.429975 2 1 iter: 10 16:35:39 -4.25 -3.17 -529.498322 3 1 iter: 11 16:36:40 -4.27 -2.59 -529.423764 3 1 iter: 12 16:37:40 -4.60 -3.29 -529.419502 3 1 iter: 13 16:38:40 -4.78 -3.56 -529.420930 2 1 iter: 14 16:39:40 -4.99 -3.50 -529.418145 3 1 iter: 15 16:40:41 -5.18 -3.52 -529.417589 3 1 iter: 16 16:41:41 -5.52 -3.84 -529.419056 2 1 iter: 17 16:42:41 -5.83 -3.77 -529.417691 2 1 iter: 18 16:43:41 -5.89 -3.87 -529.417635 2 1 iter: 19 16:44:41 -6.43 -3.95 -529.418045 2 1 iter: 20 16:45:40 -6.44 -4.13 -529.418171 2 1 iter: 21 16:46:40 -6.49 -4.29 -529.417789 2 1 iter: 22 16:47:40 -6.70 -3.86 -529.417991 2 1 iter: 23 16:48:41 -6.71 -4.21 -529.418150 2 1 iter: 24 16:49:41 -7.15 -4.46 -529.418025 2 1 iter: 25 16:50:41 -7.47 -4.29 -529.418155 2 1 Converged after 25 iterations. Dipole moment: (-60.099248, -52.481385, -0.260197) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +394.456185 Potential: -561.230289 External: +0.000000 XC: -385.351069 Entropy (-ST): -1.842171 Local: +23.628103 -------------------------- Free energy: -530.339241 Extrapolated: -529.418155 Dipole-layer corrected work functions: 5.684921, 6.474336 eV Fermi level: -6.07963 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16078 0.46161 0 339 -6.13153 0.41795 0 340 -6.10800 0.38031 0 341 -6.00972 0.22134 1 338 -6.13645 0.42557 1 339 -6.11628 0.39375 1 340 -6.08252 0.33815 1 341 -6.05720 0.29610 Gap: 0.025 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.01588 -0.32044 1 O 0.00012 0.03003 0.51738 2 O -0.45962 0.00316 -0.66256 3 O 0.45968 0.00319 -0.66253 4 O 0.00437 -0.13387 0.10465 5 O -0.00221 0.03050 0.39895 6 O -0.06196 -0.01723 -0.04672 7 O 0.06147 -0.01748 -0.04843 8 O -0.01116 0.00928 -0.03752 9 O 0.01397 -0.31218 0.05904 10 O 0.03519 -0.03498 0.00121 11 O -0.02932 -0.03328 0.00424 12 O 0.00893 -0.06130 -0.20672 13 O 0.04379 -0.01960 0.03438 14 O -0.00001 0.00388 -0.34777 15 O 0.00045 -0.00229 0.48631 16 O -0.45590 -0.00608 -0.66066 17 O 0.45597 -0.00620 -0.66072 18 O -0.00160 0.08234 0.16349 19 O -0.00216 -0.05714 0.32657 20 O -0.06395 -0.00042 -0.05126 21 O 0.06385 0.00114 -0.05163 22 O -0.00840 -0.02546 -0.04932 23 O 0.00494 0.11320 -0.06765 24 O 0.08932 0.06692 0.08144 25 O -0.09314 0.06402 0.08662 26 O 0.00827 0.03129 -0.13877 27 O 0.08242 0.02378 0.45081 28 O -0.09307 0.01590 0.44336 29 O -0.00010 0.00996 -0.31787 30 O -0.00042 -0.00855 0.54981 31 O -0.45941 0.00175 -0.65495 32 O 0.45941 0.00184 -0.65498 33 O -0.00374 0.14966 0.04452 34 O -0.00007 0.01411 0.44325 35 O -0.02923 0.01235 -0.06792 36 O 0.02920 0.01097 -0.06794 37 O -0.00685 -0.02316 0.04440 38 O -0.00319 0.06503 1.48896 39 O 0.07849 -0.03357 0.01100 40 O -0.08066 -0.03427 0.01491 41 O 0.01250 0.02812 -0.00844 42 O 0.10658 -0.04982 0.39294 43 O -0.10532 -0.04463 0.39350 44 O 0.00002 0.04174 1.42105 45 O 0.00022 -0.01523 1.44434 46 O 0.00013 -0.01689 1.41781 47 Ru -0.00007 0.00094 1.63363 48 Ru -0.00045 -0.04552 -2.40028 49 Ru -0.00024 0.07755 0.10208 50 Ru 0.00127 -0.03319 -0.36012 51 Ru 0.00081 0.06099 -0.00241 52 Ru 0.00538 0.02520 -0.17393 53 Ru -0.00331 0.13398 0.49592 54 Ru -0.00516 0.03209 0.08361 55 Ru -0.00001 0.00313 1.64186 56 Ru -0.00039 0.06044 -2.43754 57 Ru -0.00123 -0.04699 0.34990 58 Ru 0.00047 0.07859 -0.34906 59 Ru 0.00107 0.00867 0.01311 60 Ru -0.00105 -0.10202 -0.00072 61 Ru -0.00702 -0.09531 0.39132 62 Ru -0.00037 -0.05104 0.11649 63 Ru -0.00008 -0.00188 1.63314 64 Ru 0.00004 -0.02531 -2.41807 65 Ru 0.00121 -0.10496 0.05841 66 Ru 0.00054 -0.03663 -0.29951 67 Ru -0.00121 -0.04553 -0.15305 68 Ru 0.00045 0.04139 0.17179 69 O 0.00695 0.10630 -0.33500 70 O 0.00306 -0.07294 -0.31683 71 O -0.05067 -0.01139 0.02981 72 Ru 0.01321 -0.05261 -3.38788 73 Ti 0.00051 0.11966 0.17952 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi 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 3.197103 -0.000608 20.160673 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.001119 -0.036055 23.383670 ( 0.0000, 0.0000, 0.0000) 9 O 3.196202 -0.032041 22.758301 ( 0.0000, 0.0000, 0.0000) 10 O 1.253866 1.543719 21.424059 ( 0.0000, 0.0000, 0.0000) 11 O 5.139622 1.543702 21.424895 ( 0.0000, 0.0000, 0.0000) 12 O -0.001323 0.031831 25.776322 ( 0.0000, 0.0000, 0.0000) 13 O 4.432762 1.566214 24.598922 ( 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 3.196827 3.106648 20.178243 ( 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 0.000928 3.127793 23.354527 ( 0.0000, 0.0000, 0.0000) 23 O 3.195530 3.119718 22.725880 ( 0.0000, 0.0000, 0.0000) 24 O 1.244752 4.668418 21.414116 ( 0.0000, 0.0000, 0.0000) 25 O 5.150311 4.668351 21.414167 ( 0.0000, 0.0000, 0.0000) 26 O -0.001248 3.077925 25.945384 ( 0.0000, 0.0000, 0.0000) 27 O 4.416643 4.664322 24.770250 ( 0.0000, 0.0000, 0.0000) 28 O 1.978805 4.666537 24.770902 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198350 6.223218 20.134503 ( 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 0.000616 6.243378 23.387007 ( 0.0000, 0.0000, 0.0000) 38 O 3.198851 6.206191 22.645193 ( 0.0000, 0.0000, 0.0000) 39 O 1.225023 7.777426 21.407581 ( 0.0000, 0.0000, 0.0000) 40 O 5.170260 7.777548 21.407581 ( 0.0000, 0.0000, 0.0000) 41 O -0.002045 6.188362 25.777457 ( 0.0000, 0.0000, 0.0000) 42 O 4.406640 7.749542 24.784236 ( 0.0000, 0.0000, 0.0000) 43 O 1.988165 7.749415 24.785193 ( 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 -0.000506 0.009226 21.429989 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196271 1.542385 21.458523 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197432 -0.000539 24.855536 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000696 1.604127 24.689049 ( 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 -0.000585 3.107446 21.411042 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197352 4.668628 21.457763 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198004 3.102764 24.866393 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000455 4.588558 24.725857 ( 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 -0.000059 6.211360 21.439047 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000239 7.774041 24.702478 ( 0.0000, 0.0000, 0.0000) 69 O 3.190742 2.956227 26.574893 ( 0.0000, 0.0000, 0.0000) 70 O 3.197421 0.159223 26.564603 ( 0.0000, 0.0000, 0.0000) 71 O 1.962927 1.564690 24.598839 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197359 6.203424 24.972118 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197494 7.788257 21.488900 ( 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 16:53:06 -2.16 +inf -531.441942 3 1 iter: 2 16:54:05 -1.11 -1.99 -686.202806 38 1 iter: 3 16:54:59 -1.53 -1.09 -532.379453 36 1 iter: 4 16:55:58 -2.03 -1.88 -529.864750 3 1 iter: 5 16:56:58 -2.58 -2.48 -529.660622 3 1 iter: 6 16:57:58 -3.06 -2.78 -529.627151 3 1 iter: 7 16:58:58 -3.46 -3.13 -529.612776 3 1 iter: 8 16:59:58 -3.81 -3.19 -529.619698 2 1 iter: 9 17:00:58 -4.23 -3.01 -529.613326 3 1 iter: 10 17:01:58 -4.43 -2.98 -529.610290 3 1 iter: 11 17:02:57 -4.50 -3.00 -529.605277 3 1 iter: 12 17:03:57 -4.85 -3.33 -529.601197 3 1 iter: 13 17:04:57 -4.89 -3.27 -529.600068 3 1 iter: 14 17:05:57 -5.02 -3.54 -529.598699 3 1 iter: 15 17:06:57 -5.30 -3.70 -529.598673 2 1 iter: 16 17:07:57 -5.87 -3.77 -529.598788 2 1 iter: 17 17:08:57 -5.61 -3.59 -529.601072 2 1 iter: 18 17:09:58 -5.82 -3.52 -529.598696 2 1 iter: 19 17:10:58 -6.31 -3.98 -529.599058 3 1 iter: 20 17:11:58 -6.38 -4.05 -529.598818 2 1 iter: 21 17:12:58 -6.50 -4.16 -529.599000 2 1 iter: 22 17:13:58 -6.51 -4.29 -529.598761 2 1 iter: 23 17:14:58 -6.49 -4.09 -529.599539 2 1 iter: 24 17:15:58 -6.71 -3.99 -529.598827 2 1 iter: 25 17:16:58 -6.81 -4.21 -529.599080 2 1 iter: 26 17:17:58 -7.02 -4.26 -529.598944 2 1 iter: 27 17:18:58 -7.28 -4.42 -529.599017 2 1 iter: 28 17:19:58 -7.62 -4.55 -529.599009 2 1 Converged after 28 iterations. Dipole moment: (-60.092466, -52.399156, -0.266454) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +394.308356 Potential: -561.155320 External: +0.000000 XC: -385.478457 Entropy (-ST): -1.824181 Local: +23.638503 -------------------------- Free energy: -530.511100 Extrapolated: -529.599009 Dipole-layer corrected work functions: 5.684351, 6.492749 eV Fermi level: -6.08855 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16924 0.46096 0 339 -6.14065 0.41825 0 340 -6.11775 0.38166 0 341 -6.01810 0.22055 1 338 -6.14589 0.42636 1 339 -6.12496 0.39335 1 340 -6.09074 0.33699 1 341 -6.06629 0.29639 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.01736 -0.31963 1 O 0.00011 0.02958 0.51767 2 O -0.46001 0.00302 -0.66254 3 O 0.46008 0.00305 -0.66251 4 O 0.00380 -0.14968 0.11772 5 O -0.00216 0.03349 0.39834 6 O -0.06457 -0.01656 -0.04237 7 O 0.06411 -0.01685 -0.04403 8 O -0.00967 0.00638 -0.02246 9 O 0.01116 -0.29099 0.03450 10 O 0.02217 -0.02833 0.00042 11 O -0.01688 -0.02616 0.00276 12 O 0.00762 -0.07083 -0.21979 13 O 0.06174 -0.02621 0.01944 14 O -0.00001 0.00435 -0.34814 15 O 0.00046 -0.00356 0.48439 16 O -0.45608 -0.00578 -0.66093 17 O 0.45614 -0.00590 -0.66099 18 O -0.00047 0.08564 0.15601 19 O -0.00214 -0.05467 0.33333 20 O -0.06305 -0.00309 -0.05363 21 O 0.06296 -0.00156 -0.05400 22 O -0.00724 -0.02134 -0.04119 23 O 0.00415 0.12408 -0.06139 24 O 0.07803 0.06158 0.07970 25 O -0.08141 0.05954 0.08325 26 O 0.00730 0.03529 -0.15988 27 O 0.14542 -0.07188 0.30967 28 O -0.15670 -0.08003 0.30043 29 O -0.00009 0.01069 -0.31821 30 O -0.00041 -0.01268 0.54634 31 O -0.45917 0.00176 -0.65526 32 O 0.45916 0.00185 -0.65529 33 O -0.00324 0.14939 0.19813 34 O -0.00019 0.01013 0.43949 35 O -0.02590 0.01560 -0.07262 36 O 0.02591 0.01429 -0.07260 37 O -0.00590 -0.03026 0.04636 38 O -0.00789 0.10989 1.47315 39 O 0.11424 -0.04307 0.02248 40 O -0.11638 -0.04402 0.02501 41 O 0.01184 0.02771 -0.03050 42 O 0.17412 0.02466 0.29227 43 O -0.17278 0.02749 0.29534 44 O 0.00002 0.04304 1.42470 45 O 0.00020 -0.01594 1.44817 46 O 0.00012 -0.01725 1.42297 47 Ru -0.00007 0.00036 1.63400 48 Ru -0.00044 -0.04570 -2.39801 49 Ru -0.00021 0.06963 0.09641 50 Ru 0.00123 -0.03368 -0.36005 51 Ru 0.00083 0.04510 -0.01512 52 Ru 0.00497 0.04343 -0.15267 53 Ru -0.00282 0.07703 0.59167 54 Ru -0.00515 0.03535 0.09166 55 Ru -0.00001 0.00372 1.64332 56 Ru -0.00037 0.06188 -2.43494 57 Ru -0.00130 -0.03838 0.35568 58 Ru 0.00046 0.07588 -0.35030 59 Ru 0.00099 0.00816 0.00066 60 Ru -0.00120 -0.14130 -0.00424 61 Ru -0.00779 -0.05355 0.46928 62 Ru 0.00027 -0.08555 0.19753 63 Ru -0.00008 -0.00210 1.63416 64 Ru 0.00005 -0.02457 -2.41776 65 Ru 0.00118 -0.09884 0.04047 66 Ru 0.00049 -0.03429 -0.29884 67 Ru -0.00122 -0.02867 -0.16226 68 Ru 0.00058 0.07565 0.24952 69 O 0.00646 0.09720 -0.37665 70 O 0.00288 -0.06077 -0.34722 71 O -0.06776 -0.01913 0.01521 72 Ru 0.01114 -0.01115 -3.34145 73 Ti 0.00040 0.12950 0.11709 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi 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 3.197153 -0.001471 20.160980 ( 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 -0.035845 23.383002 ( 0.0000, 0.0000, 0.0000) 9 O 3.196356 -0.034717 22.759549 ( 0.0000, 0.0000, 0.0000) 10 O 1.254544 1.543278 21.424011 ( 0.0000, 0.0000, 0.0000) 11 O 5.139008 1.543264 21.424882 ( 0.0000, 0.0000, 0.0000) 12 O -0.001199 0.031698 25.775600 ( 0.0000, 0.0000, 0.0000) 13 O 4.432643 1.566231 24.599416 ( 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 3.196839 3.107282 20.180055 ( 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 0.000813 3.127365 23.354091 ( 0.0000, 0.0000, 0.0000) 23 O 3.195588 3.120295 22.725179 ( 0.0000, 0.0000, 0.0000) 24 O 1.246143 4.669261 21.414826 ( 0.0000, 0.0000, 0.0000) 25 O 5.148884 4.669145 21.414961 ( 0.0000, 0.0000, 0.0000) 26 O -0.001147 3.077935 25.945507 ( 0.0000, 0.0000, 0.0000) 27 O 4.415882 4.666156 24.775473 ( 0.0000, 0.0000, 0.0000) 28 O 1.979440 4.668273 24.776057 ( 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 3.198323 6.224279 20.131415 ( 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 0.000523 6.243385 23.387093 ( 0.0000, 0.0000, 0.0000) 38 O 3.198670 6.205657 22.662096 ( 0.0000, 0.0000, 0.0000) 39 O 1.224454 7.777214 21.407423 ( 0.0000, 0.0000, 0.0000) 40 O 5.170828 7.777340 21.407490 ( 0.0000, 0.0000, 0.0000) 41 O -0.001914 6.188665 25.778730 ( 0.0000, 0.0000, 0.0000) 42 O 4.405784 7.747030 24.789710 ( 0.0000, 0.0000, 0.0000) 43 O 1.989039 7.746936 24.790752 ( 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 -0.000500 0.010118 21.430511 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196349 1.541832 21.456547 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197391 0.002154 24.855511 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000638 1.604157 24.688899 ( 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 -0.000573 3.107589 21.411543 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197347 4.669795 21.458396 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197964 3.100356 24.865856 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000409 4.590017 24.724880 ( 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 -0.000079 6.210454 21.438308 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000243 7.772763 24.701906 ( 0.0000, 0.0000, 0.0000) 69 O 3.190832 2.957047 26.575689 ( 0.0000, 0.0000, 0.0000) 70 O 3.197464 0.158800 26.565515 ( 0.0000, 0.0000, 0.0000) 71 O 1.962962 1.564789 24.599276 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197504 6.203534 24.932118 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197504 7.789394 21.492792 ( 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 17:22:15 -2.18 +inf -531.048831 3 1 iter: 2 17:23:15 -1.31 -2.07 -645.287897 36 1 iter: 3 17:24:15 -1.62 -1.17 -530.647519 36 1 iter: 4 17:25:15 -2.26 -2.19 -530.185138 3 1 iter: 5 17:26:15 -2.90 -2.30 -529.853240 3 1 iter: 6 17:27:15 -3.23 -2.67 -529.786223 3 1 iter: 7 17:28:15 -3.51 -3.20 -529.780731 3 1 iter: 8 17:29:16 -4.17 -3.16 -529.784734 3 1 iter: 9 17:30:16 -4.41 -2.92 -529.773586 3 1 iter: 10 17:31:16 -4.40 -3.17 -529.774347 3 1 iter: 11 17:32:16 -4.61 -3.27 -529.774953 3 1 iter: 12 17:33:16 -4.82 -3.19 -529.768942 3 1 iter: 13 17:34:16 -4.88 -3.48 -529.769975 3 1 iter: 14 17:35:16 -5.07 -3.45 -529.767339 3 1 iter: 15 17:36:16 -5.40 -3.85 -529.766698 2 1 iter: 16 17:37:16 -6.01 -3.73 -529.767126 2 1 iter: 17 17:38:16 -6.10 -4.10 -529.767056 2 1 iter: 18 17:39:17 -6.42 -4.11 -529.766982 2 1 iter: 19 17:40:17 -6.64 -4.20 -529.766986 2 1 iter: 20 17:41:17 -6.63 -4.22 -529.767488 2 1 iter: 21 17:42:22 -6.77 -4.02 -529.767079 2 1 iter: 22 17:43:22 -6.86 -4.42 -529.767160 2 1 iter: 23 17:44:22 -7.01 -4.29 -529.767148 2 1 iter: 24 17:45:22 -7.09 -4.48 -529.767276 2 1 iter: 25 17:46:22 -7.34 -4.72 -529.767164 2 1 iter: 26 17:47:22 -7.80 -4.42 -529.767250 2 1 Converged after 26 iterations. Dipole moment: (-60.085826, -52.316386, -0.272208) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +394.519803 Potential: -561.397677 External: +0.000000 XC: -385.636674 Entropy (-ST): -1.810647 Local: +23.652622 -------------------------- Free energy: -530.672574 Extrapolated: -529.767250 Dipole-layer corrected work functions: 5.683881, 6.509738 eV Fermi level: -6.09681 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17693 0.46016 0 339 -6.14903 0.41844 0 340 -6.12673 0.38283 0 341 -6.02577 0.21967 1 338 -6.15444 0.42681 1 339 -6.13265 0.39244 1 340 -6.09857 0.33627 1 341 -6.07464 0.29654 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.01860 -0.31803 1 O 0.00009 0.02943 0.52134 2 O -0.46006 0.00286 -0.66155 3 O 0.46012 0.00289 -0.66153 4 O 0.00335 -0.16068 0.12928 5 O -0.00212 0.03658 0.39947 6 O -0.06664 -0.01591 -0.03758 7 O 0.06620 -0.01623 -0.03917 8 O -0.00844 0.00315 -0.00978 9 O 0.00773 -0.27924 0.01804 10 O 0.01097 -0.02438 0.00100 11 O -0.00621 -0.02199 0.00277 12 O 0.00658 -0.07580 -0.23581 13 O 0.07134 -0.03274 0.00929 14 O -0.00001 0.00465 -0.34754 15 O 0.00047 -0.00494 0.48556 16 O -0.45599 -0.00548 -0.66027 17 O 0.45605 -0.00560 -0.66033 18 O 0.00091 0.08598 0.15192 19 O -0.00213 -0.05216 0.34133 20 O -0.06203 -0.00549 -0.05523 21 O 0.06195 -0.00400 -0.05561 22 O -0.00628 -0.01649 -0.03111 23 O 0.00361 0.13562 -0.05341 24 O 0.06936 0.06088 0.07987 25 O -0.07270 0.05975 0.08206 26 O 0.00651 0.03607 -0.18911 27 O 0.18335 -0.13630 0.19254 28 O -0.19276 -0.14249 0.18679 29 O -0.00009 0.01144 -0.31733 30 O -0.00041 -0.01708 0.54573 31 O -0.45869 0.00180 -0.65459 32 O 0.45868 0.00188 -0.65463 33 O -0.00265 0.14389 0.32458 34 O -0.00031 0.00594 0.43930 35 O -0.02247 0.01858 -0.07693 36 O 0.02250 0.01734 -0.07687 37 O -0.00514 -0.03748 0.05337 38 O -0.00591 0.18137 1.49607 39 O 0.14520 -0.05239 0.03388 40 O -0.14752 -0.05370 0.03532 41 O 0.01102 0.02713 -0.05269 42 O 0.22901 0.08648 0.20819 43 O -0.22677 0.09192 0.21117 44 O 0.00002 0.04394 1.41928 45 O 0.00019 -0.01656 1.44326 46 O 0.00012 -0.01768 1.41850 47 Ru -0.00007 -0.00005 1.63412 48 Ru -0.00042 -0.04599 -2.39266 49 Ru -0.00019 0.06262 0.09292 50 Ru 0.00118 -0.03413 -0.35837 51 Ru 0.00092 0.02557 -0.02662 52 Ru 0.00438 0.06106 -0.12588 53 Ru -0.00224 0.02839 0.68432 54 Ru -0.00508 0.03854 0.10629 55 Ru -0.00001 0.00407 1.64448 56 Ru -0.00035 0.06268 -2.42909 57 Ru -0.00135 -0.02981 0.36232 58 Ru 0.00045 0.07315 -0.35001 59 Ru 0.00098 0.00817 -0.01075 60 Ru -0.00140 -0.18159 -0.01737 61 Ru -0.00842 -0.01423 0.54659 62 Ru 0.00075 -0.12539 0.27744 63 Ru -0.00008 -0.00223 1.63487 64 Ru 0.00006 -0.02310 -2.41461 65 Ru 0.00115 -0.09231 0.02903 66 Ru 0.00045 -0.03208 -0.29681 67 Ru -0.00106 -0.01015 -0.16726 68 Ru 0.00070 0.11303 0.33045 69 O 0.00607 0.08913 -0.40822 70 O 0.00280 -0.04841 -0.36555 71 O -0.07662 -0.02661 0.00528 72 Ru 0.00688 -0.04927 -3.18632 73 Ti 0.00022 0.13654 0.05827 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197201 -0.002402 20.161321 ( 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 0.000801 -0.035658 23.382389 ( 0.0000, 0.0000, 0.0000) 9 O 3.196479 -0.037323 22.760799 ( 0.0000, 0.0000, 0.0000) 10 O 1.255186 1.542840 21.423967 ( 0.0000, 0.0000, 0.0000) 11 O 5.138427 1.542827 21.424871 ( 0.0000, 0.0000, 0.0000) 12 O -0.001076 0.031562 25.774809 ( 0.0000, 0.0000, 0.0000) 13 O 4.432538 1.566210 24.599847 ( 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 3.196871 3.107907 20.181909 ( 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 0.000699 3.126965 23.353740 ( 0.0000, 0.0000, 0.0000) 23 O 3.195646 3.120920 22.724524 ( 0.0000, 0.0000, 0.0000) 24 O 1.247559 4.670159 21.415546 ( 0.0000, 0.0000, 0.0000) 25 O 5.147432 4.669998 21.415759 ( 0.0000, 0.0000, 0.0000) 26 O -0.001046 3.077928 25.945462 ( 0.0000, 0.0000, 0.0000) 27 O 4.415241 4.667757 24.779854 ( 0.0000, 0.0000, 0.0000) 28 O 1.979980 4.669805 24.780436 ( 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 3.198295 6.225257 20.128971 ( 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 0.000429 6.243353 23.387217 ( 0.0000, 0.0000, 0.0000) 38 O 3.198504 6.205754 22.679758 ( 0.0000, 0.0000, 0.0000) 39 O 1.223999 7.776925 21.407331 ( 0.0000, 0.0000, 0.0000) 40 O 5.171281 7.777054 21.407462 ( 0.0000, 0.0000, 0.0000) 41 O -0.001788 6.188981 25.779977 ( 0.0000, 0.0000, 0.0000) 42 O 4.405119 7.744710 24.794907 ( 0.0000, 0.0000, 0.0000) 43 O 1.989733 7.744693 24.796040 ( 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 -0.000492 0.010915 21.431011 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196428 1.541343 21.454708 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197353 0.004755 24.856050 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000579 1.604192 24.688847 ( 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 -0.000560 3.107746 21.412003 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197340 4.670898 21.458929 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197918 3.098016 24.865772 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000360 4.591337 24.724355 ( 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 -0.000099 6.209607 21.437588 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000247 7.771620 24.701825 ( 0.0000, 0.0000, 0.0000) 69 O 3.190922 2.957815 26.576456 ( 0.0000, 0.0000, 0.0000) 70 O 3.197508 0.158487 26.566511 ( 0.0000, 0.0000, 0.0000) 71 O 1.962984 1.564845 24.599649 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197607 6.203050 24.892121 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197512 7.790568 21.496558 ( 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 17:49:37 -2.17 +inf -530.686830 3 1 iter: 2 17:50:37 -1.55 -2.17 -603.447944 33 1 iter: 3 17:51:36 -1.83 -1.27 -530.666052 36 1 iter: 4 17:52:37 -2.42 -2.18 -530.158599 3 1 iter: 5 17:53:36 -3.23 -2.45 -529.978501 3 1 iter: 6 17:54:36 -3.55 -2.80 -529.942176 3 1 iter: 7 17:55:36 -3.81 -3.22 -529.938997 2 1 iter: 8 17:56:36 -4.50 -3.20 -529.951006 3 1 iter: 9 17:57:36 -4.84 -2.85 -529.935615 2 1 iter: 10 17:58:36 -4.61 -3.09 -529.935689 2 1 iter: 11 17:59:36 -4.81 -3.18 -529.930746 3 1 iter: 12 18:00:36 -4.77 -3.41 -529.930841 3 1 iter: 13 18:01:36 -5.09 -3.45 -529.928954 3 1 iter: 14 18:02:36 -5.42 -3.56 -529.928804 2 1 iter: 15 18:03:36 -5.22 -3.58 -529.931322 2 1 iter: 16 18:04:36 -5.44 -3.15 -529.927054 2 1 iter: 17 18:05:36 -5.87 -4.01 -529.927264 2 1 iter: 18 18:06:42 -6.32 -4.23 -529.927063 2 1 iter: 19 18:07:42 -6.69 -4.03 -529.927319 2 1 iter: 20 18:08:42 -6.72 -4.27 -529.927410 2 1 iter: 21 18:09:42 -6.77 -4.29 -529.927576 2 1 iter: 22 18:10:42 -6.88 -4.36 -529.927249 2 1 iter: 23 18:11:42 -6.87 -4.20 -529.927473 2 1 iter: 24 18:12:42 -7.15 -4.75 -529.927465 2 1 iter: 25 18:13:42 -7.58 -4.84 -529.927393 2 1 Converged after 25 iterations. Dipole moment: (-60.079001, -52.221064, -0.276574) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +394.759377 Potential: -561.657928 External: +0.000000 XC: -385.790307 Entropy (-ST): -1.801566 Local: +23.662248 -------------------------- Free energy: -530.828176 Extrapolated: -529.927393 Dipole-layer corrected work functions: 5.684427, 6.523529 eV Fermi level: -6.10398 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18328 0.45899 0 339 -6.15637 0.41871 0 340 -6.13451 0.38382 0 341 -6.03215 0.21852 1 338 -6.16160 0.42680 1 339 -6.13914 0.39135 1 340 -6.10565 0.33612 1 341 -6.08167 0.29630 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.01978 -0.31743 1 O 0.00008 0.02917 0.52317 2 O -0.46034 0.00266 -0.66204 3 O 0.46040 0.00270 -0.66202 4 O 0.00293 -0.16943 0.13980 5 O -0.00207 0.03913 0.39903 6 O -0.06885 -0.01534 -0.03391 7 O 0.06843 -0.01569 -0.03542 8 O -0.00725 -0.00120 0.00181 9 O 0.00490 -0.26631 0.00069 10 O -0.00013 -0.01998 0.00121 11 O 0.00441 -0.01749 0.00251 12 O 0.00555 -0.08124 -0.24385 13 O 0.07757 -0.03816 -0.00074 14 O -0.00001 0.00512 -0.34788 15 O 0.00047 -0.00607 0.48546 16 O -0.45609 -0.00506 -0.66102 17 O 0.45614 -0.00517 -0.66108 18 O 0.00216 0.08501 0.14586 19 O -0.00211 -0.04953 0.34769 20 O -0.06170 -0.00729 -0.05715 21 O 0.06164 -0.00586 -0.05750 22 O -0.00534 -0.01206 -0.02185 23 O 0.00318 0.14301 -0.04404 24 O 0.06026 0.05952 0.07757 25 O -0.06355 0.05926 0.07870 26 O 0.00573 0.03791 -0.20847 27 O 0.20890 -0.18692 0.09178 28 O -0.21803 -0.19195 0.08834 29 O -0.00008 0.01205 -0.31765 30 O -0.00040 -0.02152 0.54270 31 O -0.45829 0.00175 -0.65535 32 O 0.45827 0.00183 -0.65539 33 O -0.00245 0.13802 0.42559 34 O -0.00044 0.00207 0.43836 35 O -0.02001 0.02096 -0.08128 36 O 0.02006 0.01981 -0.08119 37 O -0.00437 -0.04288 0.06066 38 O -0.00501 0.22509 1.52309 39 O 0.17364 -0.06115 0.04357 40 O -0.17614 -0.06275 0.04403 41 O 0.01009 0.02601 -0.06926 42 O 0.26869 0.14204 0.11975 43 O -0.26724 0.14603 0.12099 44 O 0.00002 0.04451 1.41664 45 O 0.00018 -0.01677 1.44085 46 O 0.00011 -0.01819 1.41701 47 Ru -0.00007 -0.00061 1.63251 48 Ru -0.00040 -0.04617 -2.39375 49 Ru -0.00017 0.05542 0.08845 50 Ru 0.00113 -0.03459 -0.35845 51 Ru 0.00092 0.00436 -0.03517 52 Ru 0.00379 0.07717 -0.09891 53 Ru -0.00152 -0.02211 0.75554 54 Ru -0.00503 0.03867 0.10798 55 Ru -0.00001 0.00454 1.64389 56 Ru -0.00032 0.06345 -2.42964 57 Ru -0.00133 -0.02078 0.36583 58 Ru 0.00043 0.07041 -0.35169 59 Ru 0.00087 0.00817 -0.01960 60 Ru -0.00149 -0.21970 -0.03204 61 Ru -0.00860 0.02074 0.60280 62 Ru 0.00120 -0.15299 0.34431 63 Ru -0.00008 -0.00234 1.63398 64 Ru 0.00007 -0.02154 -2.41839 65 Ru 0.00112 -0.08529 0.02361 66 Ru 0.00042 -0.03000 -0.29615 67 Ru -0.00095 0.00912 -0.16849 68 Ru 0.00076 0.14204 0.40086 69 O 0.00544 0.08212 -0.42552 70 O 0.00278 -0.03584 -0.37027 71 O -0.08208 -0.03299 -0.00447 72 Ru 0.00381 -0.04853 -3.08450 73 Ti 0.00003 0.15341 0.00189 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197248 -0.003371 20.161696 ( 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 0.000645 -0.035513 23.381838 ( 0.0000, 0.0000, 0.0000) 9 O 3.196576 -0.039811 22.761993 ( 0.0000, 0.0000, 0.0000) 10 O 1.255770 1.542424 21.423923 ( 0.0000, 0.0000, 0.0000) 11 O 5.137900 1.542408 21.424859 ( 0.0000, 0.0000, 0.0000) 12 O -0.000956 0.031405 25.774040 ( 0.0000, 0.0000, 0.0000) 13 O 4.432421 1.566160 24.600203 ( 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 3.196920 3.108501 20.183745 ( 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 0.000588 3.126597 23.353470 ( 0.0000, 0.0000, 0.0000) 23 O 3.195702 3.121543 22.723948 ( 0.0000, 0.0000, 0.0000) 24 O 1.248956 4.671082 21.416234 ( 0.0000, 0.0000, 0.0000) 25 O 5.145999 4.670881 21.416521 ( 0.0000, 0.0000, 0.0000) 26 O -0.000948 3.077925 25.945350 ( 0.0000, 0.0000, 0.0000) 27 O 4.414619 4.669213 24.783493 ( 0.0000, 0.0000, 0.0000) 28 O 1.980506 4.671211 24.784117 ( 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 3.198262 6.226142 20.126995 ( 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 0.000338 6.243297 23.387391 ( 0.0000, 0.0000, 0.0000) 38 O 3.198341 6.206134 22.697953 ( 0.0000, 0.0000, 0.0000) 39 O 1.223672 7.776565 21.407293 ( 0.0000, 0.0000, 0.0000) 40 O 5.171604 7.776694 21.407485 ( 0.0000, 0.0000, 0.0000) 41 O -0.001672 6.189295 25.781216 ( 0.0000, 0.0000, 0.0000) 42 O 4.404516 7.742608 24.799608 ( 0.0000, 0.0000, 0.0000) 43 O 1.990352 7.742655 24.800813 ( 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 -0.000484 0.011566 21.431505 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196503 1.540928 21.453054 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197321 0.007134 24.856970 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000519 1.604196 24.688737 ( 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 -0.000548 3.107913 21.412437 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197333 4.671879 21.459320 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197872 3.095775 24.865954 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000309 4.592610 24.724189 ( 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 -0.000117 6.208866 21.436928 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000252 7.770564 24.702170 ( 0.0000, 0.0000, 0.0000) 69 O 3.191008 2.958534 26.577294 ( 0.0000, 0.0000, 0.0000) 70 O 3.197554 0.158291 26.567683 ( 0.0000, 0.0000, 0.0000) 71 O 1.963023 1.564866 24.599947 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197681 6.202532 24.852125 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197519 7.791910 21.500096 ( 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 18:15:51 -2.13 +inf -531.834942 3 1 iter: 2 18:16:51 -1.15 -2.00 -677.776179 37 1 iter: 3 18:17:51 -1.55 -1.10 -531.892017 35 1 iter: 4 18:18:51 -2.11 -1.97 -530.405422 3 1 iter: 5 18:19:51 -2.62 -2.39 -530.142208 3 1 iter: 6 18:20:51 -3.07 -2.78 -530.102506 3 1 iter: 7 18:21:51 -3.49 -3.19 -530.084659 2 1 iter: 8 18:22:51 -3.89 -3.22 -530.082852 3 1 iter: 9 18:23:51 -4.04 -3.17 -530.082021 3 1 iter: 10 18:24:51 -4.32 -3.42 -530.079668 2 1 iter: 11 18:25:51 -4.50 -3.53 -530.081707 2 1 iter: 12 18:26:51 -4.72 -3.34 -530.090372 3 1 iter: 13 18:27:51 -4.54 -2.94 -530.080881 2 1 iter: 14 18:28:51 -4.75 -3.35 -530.076405 3 1 iter: 15 18:29:51 -5.15 -3.47 -530.076110 3 1 iter: 16 18:30:51 -5.44 -3.74 -530.076598 2 1 iter: 17 18:31:51 -5.69 -3.87 -530.076252 2 1 iter: 18 18:32:51 -5.94 -4.15 -530.076343 2 1 iter: 19 18:33:51 -6.24 -4.23 -530.076545 2 1 iter: 20 18:34:51 -6.45 -4.17 -530.076262 2 1 iter: 21 18:35:51 -6.64 -4.17 -530.076338 2 1 iter: 22 18:36:51 -6.84 -4.20 -530.076469 2 1 iter: 23 18:37:51 -6.88 -4.44 -530.076411 2 1 iter: 24 18:38:51 -6.98 -4.64 -530.076389 2 1 iter: 25 18:39:51 -7.32 -4.66 -530.076529 2 1 iter: 26 18:40:46 -7.31 -4.64 -530.076303 2 1 iter: 27 18:41:43 -7.59 -4.51 -530.076403 2 1 Converged after 27 iterations. Dipole moment: (-60.071753, -52.104377, -0.280635) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +395.039029 Potential: -561.935554 External: +0.000000 XC: -385.950160 Entropy (-ST): -1.795779 Local: +23.668172 -------------------------- Free energy: -530.974293 Extrapolated: -530.076403 Dipole-layer corrected work functions: 5.684514, 6.535935 eV Fermi level: -6.11022 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18865 0.45773 0 339 -6.16260 0.41868 0 340 -6.14171 0.38538 0 341 -6.03789 0.21776 1 338 -6.16768 0.42654 1 339 -6.14493 0.39061 1 340 -6.11201 0.33631 1 341 -6.08796 0.29638 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.02089 -0.31759 1 O 0.00007 0.02894 0.52423 2 O -0.46100 0.00257 -0.66214 3 O 0.46105 0.00260 -0.66213 4 O 0.00249 -0.17629 0.14822 5 O -0.00201 0.04117 0.40004 6 O -0.07051 -0.01488 -0.02998 7 O 0.07013 -0.01524 -0.03139 8 O -0.00590 -0.00766 0.01540 9 O 0.00290 -0.24275 -0.01510 10 O -0.01235 -0.01452 0.00138 11 O 0.01616 -0.01194 0.00213 12 O 0.00449 -0.08653 -0.24613 13 O 0.08711 -0.04298 -0.01364 14 O -0.00001 0.00554 -0.34872 15 O 0.00045 -0.00749 0.48436 16 O -0.45655 -0.00476 -0.66137 17 O 0.45659 -0.00488 -0.66143 18 O 0.00286 0.07970 0.13120 19 O -0.00209 -0.04694 0.35451 20 O -0.06076 -0.00883 -0.05861 21 O 0.06071 -0.00748 -0.05893 22 O -0.00429 -0.00539 -0.01063 23 O 0.00265 0.14387 -0.03429 24 O 0.04583 0.05575 0.07420 25 O -0.04864 0.05632 0.07421 26 O 0.00485 0.04086 -0.22144 27 O 0.22755 -0.23339 -0.00716 28 O -0.23711 -0.23581 -0.00804 29 O -0.00007 0.01268 -0.31867 30 O -0.00038 -0.02572 0.53958 31 O -0.45832 0.00171 -0.65571 32 O 0.45831 0.00177 -0.65574 33 O -0.00210 0.13304 0.52052 34 O -0.00055 -0.00151 0.43674 35 O -0.01690 0.02311 -0.08529 36 O 0.01696 0.02204 -0.08517 37 O -0.00351 -0.04636 0.06415 38 O -0.00484 0.24244 1.39074 39 O 0.20038 -0.06995 0.05368 40 O -0.20307 -0.07175 0.05313 41 O 0.00896 0.02400 -0.08191 42 O 0.30044 0.19538 0.01572 43 O -0.29898 0.19711 0.01194 44 O 0.00002 0.04507 1.41498 45 O 0.00017 -0.01704 1.43939 46 O 0.00010 -0.01879 1.41658 47 Ru -0.00007 -0.00108 1.63171 48 Ru -0.00038 -0.04653 -2.39538 49 Ru -0.00015 0.04873 0.08286 50 Ru 0.00108 -0.03519 -0.35891 51 Ru 0.00093 -0.01233 -0.04129 52 Ru 0.00321 0.09235 -0.07265 53 Ru -0.00094 -0.06513 0.82423 54 Ru -0.00493 0.03841 0.11533 55 Ru -0.00001 0.00499 1.64387 56 Ru -0.00029 0.06415 -2.43044 57 Ru -0.00125 -0.01198 0.36862 58 Ru 0.00041 0.06775 -0.35395 59 Ru 0.00078 0.00878 -0.02700 60 Ru -0.00154 -0.23860 -0.03872 61 Ru -0.00873 0.05203 0.65549 62 Ru 0.00149 -0.17680 0.40574 63 Ru -0.00007 -0.00250 1.63391 64 Ru 0.00008 -0.01979 -2.42246 65 Ru 0.00108 -0.07843 0.01865 66 Ru 0.00039 -0.02797 -0.29673 67 Ru -0.00088 0.02292 -0.16608 68 Ru 0.00070 0.16746 0.46280 69 O 0.00439 0.07182 -0.44318 70 O 0.00271 -0.02172 -0.37555 71 O -0.09082 -0.03886 -0.01701 72 Ru 0.00125 -0.03694 -2.85514 73 Ti -0.00013 0.16455 -0.05264 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197295 -0.004451 20.162157 ( 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 0.000490 -0.035444 23.381383 ( 0.0000, 0.0000, 0.0000) 9 O 3.196661 -0.042172 22.763159 ( 0.0000, 0.0000, 0.0000) 10 O 1.256278 1.542032 21.423879 ( 0.0000, 0.0000, 0.0000) 11 O 5.137447 1.542011 21.424843 ( 0.0000, 0.0000, 0.0000) 12 O -0.000837 0.031188 25.773251 ( 0.0000, 0.0000, 0.0000) 13 O 4.432377 1.566065 24.600439 ( 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 3.196980 3.109048 20.185526 ( 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 0.000478 3.126286 23.353306 ( 0.0000, 0.0000, 0.0000) 23 O 3.195759 3.122154 22.723437 ( 0.0000, 0.0000, 0.0000) 24 O 1.250296 4.672034 21.416919 ( 0.0000, 0.0000, 0.0000) 25 O 5.144627 4.671799 21.417276 ( 0.0000, 0.0000, 0.0000) 26 O -0.000850 3.077960 25.945153 ( 0.0000, 0.0000, 0.0000) 27 O 4.414016 4.670475 24.786420 ( 0.0000, 0.0000, 0.0000) 28 O 1.980999 4.672458 24.787132 ( 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 3.198223 6.227019 20.125654 ( 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 0.000249 6.243221 23.387597 ( 0.0000, 0.0000, 0.0000) 38 O 3.198168 6.206558 22.715357 ( 0.0000, 0.0000, 0.0000) 39 O 1.223551 7.776091 21.407344 ( 0.0000, 0.0000, 0.0000) 40 O 5.171719 7.776220 21.407593 ( 0.0000, 0.0000, 0.0000) 41 O -0.001562 6.189610 25.782478 ( 0.0000, 0.0000, 0.0000) 42 O 4.404004 7.740775 24.803618 ( 0.0000, 0.0000, 0.0000) 43 O 1.990881 7.740861 24.804828 ( 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 -0.000476 0.012128 21.432011 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196579 1.540618 21.451531 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197292 0.009374 24.858647 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000455 1.604182 24.688699 ( 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 -0.000536 3.108106 21.412854 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197325 4.672899 21.459668 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197822 3.093591 24.866673 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000253 4.593816 24.724526 ( 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 -0.000137 6.208161 21.436296 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000259 7.769619 24.703074 ( 0.0000, 0.0000, 0.0000) 69 O 3.191086 2.959196 26.578016 ( 0.0000, 0.0000, 0.0000) 70 O 3.197603 0.158228 26.568886 ( 0.0000, 0.0000, 0.0000) 71 O 1.962989 1.564837 24.600126 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197735 6.202117 24.812127 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197524 7.793442 21.503431 ( 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 18:44:00 -2.15 +inf -531.657729 3 1 iter: 2 18:45:01 -1.27 -2.04 -657.450088 37 1 iter: 3 18:46:01 -1.60 -1.14 -531.054212 36 1 iter: 4 18:47:01 -2.25 -2.16 -530.456237 3 1 iter: 5 18:48:01 -2.77 -2.44 -530.262164 3 1 iter: 6 18:49:02 -3.19 -2.84 -530.230753 3 1 iter: 7 18:50:02 -3.65 -3.23 -530.218893 3 1 iter: 8 18:51:02 -4.15 -3.27 -530.220381 3 1 iter: 9 18:52:02 -4.29 -3.05 -530.214637 3 1 iter: 10 18:53:02 -4.38 -3.41 -530.227062 2 1 iter: 11 18:54:02 -4.77 -3.03 -530.215266 3 1 iter: 12 18:55:02 -5.03 -3.31 -530.213489 3 1 iter: 13 18:56:02 -4.91 -3.59 -530.211863 2 1 iter: 14 18:57:02 -4.93 -3.69 -530.211119 3 1 iter: 15 18:58:02 -5.34 -3.67 -530.210898 3 1 iter: 16 18:59:02 -5.63 -3.95 -530.210911 2 1 iter: 17 19:00:02 -5.71 -4.04 -530.210427 2 1 iter: 18 19:01:02 -5.98 -3.67 -530.211723 2 1 iter: 19 19:02:02 -6.41 -3.76 -530.210782 2 1 iter: 20 19:03:02 -6.71 -4.30 -530.211122 2 1 iter: 21 19:04:02 -6.84 -4.02 -530.210799 2 1 iter: 22 19:05:02 -6.95 -4.29 -530.210740 2 1 iter: 23 19:06:02 -6.98 -4.47 -530.210907 2 1 iter: 24 19:07:02 -7.08 -4.62 -530.210860 2 1 iter: 25 19:08:02 -7.24 -4.79 -530.210748 2 1 iter: 26 19:09:00 -7.71 -4.45 -530.210879 2 1 Converged after 26 iterations. Dipole moment: (-60.064523, -51.963994, -0.284102) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +395.617630 Potential: -562.461749 External: +0.000000 XC: -386.140810 Entropy (-ST): -1.792210 Local: +23.670155 -------------------------- Free energy: -531.106985 Extrapolated: -530.210879 Dipole-layer corrected work functions: 5.683611, 6.545551 eV Fermi level: -6.11458 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.19240 0.45686 0 339 -6.16703 0.41880 0 340 -6.14705 0.38698 0 341 -6.04168 0.21694 1 338 -6.17175 0.42610 1 339 -6.14931 0.39064 1 340 -6.11658 0.33667 1 341 -6.09275 0.29709 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.02178 -0.31574 1 O 0.00006 0.02922 0.52732 2 O -0.46096 0.00241 -0.66120 3 O 0.46102 0.00245 -0.66120 4 O 0.00209 -0.18188 0.15516 5 O -0.00196 0.04248 0.40244 6 O -0.07240 -0.01469 -0.02468 7 O 0.07204 -0.01506 -0.02599 8 O -0.00475 -0.01368 0.02577 9 O 0.00182 -0.22694 -0.02507 10 O -0.02229 -0.01051 0.00130 11 O 0.02567 -0.00778 0.00145 12 O 0.00357 -0.09072 -0.24232 13 O 0.08953 -0.04689 -0.02295 14 O -0.00002 0.00580 -0.34733 15 O 0.00042 -0.00936 0.48618 16 O -0.45633 -0.00445 -0.66072 17 O 0.45636 -0.00456 -0.66078 18 O 0.00355 0.07492 0.11694 19 O -0.00206 -0.04418 0.36210 20 O -0.06059 -0.00979 -0.05773 21 O 0.06057 -0.00854 -0.05801 22 O -0.00336 0.00161 0.00083 23 O 0.00215 0.14517 -0.02628 24 O 0.02949 0.05107 0.06999 25 O -0.03181 0.05244 0.06910 26 O 0.00405 0.04456 -0.23223 27 O 0.23481 -0.26119 -0.09027 28 O -0.24512 -0.26060 -0.08737 29 O -0.00007 0.01326 -0.31741 30 O -0.00036 -0.02981 0.53920 31 O -0.45767 0.00169 -0.65509 32 O 0.45766 0.00176 -0.65513 33 O -0.00182 0.12836 0.58535 34 O -0.00065 -0.00486 0.43689 35 O -0.01480 0.02495 -0.08735 36 O 0.01487 0.02397 -0.08722 37 O -0.00280 -0.04950 0.06946 38 O -0.00181 0.28113 1.26402 39 O 0.22118 -0.07734 0.06115 40 O -0.22404 -0.07928 0.05969 41 O 0.00785 0.02148 -0.08931 42 O 0.31583 0.23301 -0.08934 43 O -0.31333 0.23227 -0.09613 44 O 0.00002 0.04563 1.41590 45 O 0.00016 -0.01725 1.44022 46 O 0.00009 -0.01935 1.41868 47 Ru -0.00007 -0.00147 1.63219 48 Ru -0.00036 -0.04677 -2.38601 49 Ru -0.00013 0.04133 0.08150 50 Ru 0.00102 -0.03593 -0.35697 51 Ru 0.00087 -0.02746 -0.04629 52 Ru 0.00260 0.10591 -0.04605 53 Ru -0.00042 -0.10659 0.86461 54 Ru -0.00471 0.03595 0.11724 55 Ru -0.00001 0.00524 1.64511 56 Ru -0.00027 0.06464 -2.42035 57 Ru -0.00114 -0.00251 0.37313 58 Ru 0.00040 0.06516 -0.35357 59 Ru 0.00067 0.00906 -0.03432 60 Ru -0.00152 -0.26518 -0.04969 61 Ru -0.00880 0.08323 0.68608 62 Ru 0.00169 -0.19338 0.45964 63 Ru -0.00007 -0.00255 1.63503 64 Ru 0.00008 -0.01797 -2.41533 65 Ru 0.00102 -0.07137 0.02366 66 Ru 0.00037 -0.02597 -0.29469 67 Ru -0.00071 0.03413 -0.16172 68 Ru 0.00068 0.18698 0.51461 69 O 0.00318 0.06342 -0.44109 70 O 0.00258 -0.01051 -0.35978 71 O -0.09258 -0.04372 -0.02599 72 Ru -0.00115 -0.02356 -2.58891 73 Ti -0.00026 0.19579 -0.11611 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197342 -0.005685 20.162736 ( 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 0.000333 -0.035454 23.380994 ( 0.0000, 0.0000, 0.0000) 9 O 3.196747 -0.044574 22.764358 ( 0.0000, 0.0000, 0.0000) 10 O 1.256727 1.541645 21.423831 ( 0.0000, 0.0000, 0.0000) 11 O 5.137055 1.541619 21.424822 ( 0.0000, 0.0000, 0.0000) 12 O -0.000717 0.030891 25.772449 ( 0.0000, 0.0000, 0.0000) 13 O 4.432340 1.565921 24.600590 ( 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 3.197054 3.109575 20.187280 ( 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 0.000368 3.126044 23.353259 ( 0.0000, 0.0000, 0.0000) 23 O 3.195815 3.122804 22.722964 ( 0.0000, 0.0000, 0.0000) 24 O 1.251544 4.673013 21.417607 ( 0.0000, 0.0000, 0.0000) 25 O 5.143353 4.672749 21.418030 ( 0.0000, 0.0000, 0.0000) 26 O -0.000753 3.078062 25.944815 ( 0.0000, 0.0000, 0.0000) 27 O 4.413364 4.671695 24.788760 ( 0.0000, 0.0000, 0.0000) 28 O 1.981521 4.673708 24.789627 ( 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 3.198178 6.227929 20.124772 ( 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 0.000159 6.243111 23.387888 ( 0.0000, 0.0000, 0.0000) 38 O 3.198027 6.207449 22.732281 ( 0.0000, 0.0000, 0.0000) 39 O 1.223640 7.775495 21.407472 ( 0.0000, 0.0000, 0.0000) 40 O 5.171620 7.775621 21.407774 ( 0.0000, 0.0000, 0.0000) 41 O -0.001457 6.189923 25.783797 ( 0.0000, 0.0000, 0.0000) 42 O 4.403469 7.739102 24.806809 ( 0.0000, 0.0000, 0.0000) 43 O 1.991449 7.739196 24.807979 ( 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 -0.000467 0.012604 21.432524 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196654 1.540435 21.450153 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197266 0.011428 24.860998 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000389 1.604128 24.688700 ( 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 -0.000525 3.108322 21.413237 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197318 4.673739 21.459886 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197766 3.091520 24.867868 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000194 4.594977 24.725449 ( 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 -0.000156 6.207476 21.435668 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000267 7.768781 24.704597 ( 0.0000, 0.0000, 0.0000) 69 O 3.191154 2.959842 26.578742 ( 0.0000, 0.0000, 0.0000) 70 O 3.197655 0.158260 26.570293 ( 0.0000, 0.0000, 0.0000) 71 O 1.962950 1.564755 24.600219 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197769 6.201831 24.772128 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197529 7.795533 21.506342 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:11:10 -2.15 +inf -530.578300 3 1 iter: 2 19:12:10 -2.07 -2.42 -553.997271 36 1 iter: 3 19:13:11 -2.32 -1.44 -530.725924 4 1 iter: 4 19:14:10 -2.89 -2.32 -530.373417 4 1 iter: 5 19:15:10 -3.70 -2.89 -530.342451 3 1 iter: 6 19:16:10 -4.18 -3.30 -530.340244 2 1 iter: 7 19:17:11 -4.61 -3.26 -530.333839 3 1 iter: 8 19:18:10 -4.70 -3.35 -530.331679 3 1 iter: 9 19:19:10 -4.77 -3.41 -530.337967 3 1 iter: 10 19:20:11 -4.98 -3.17 -530.331421 3 1 iter: 11 19:21:11 -5.07 -3.55 -530.328644 3 1 iter: 12 19:22:10 -5.19 -3.60 -530.329200 2 1 iter: 13 19:23:10 -5.37 -3.87 -530.328950 3 1 iter: 14 19:24:10 -5.42 -3.86 -530.328169 2 1 iter: 15 19:25:10 -6.00 -3.67 -530.328099 2 1 iter: 16 19:26:11 -6.20 -3.95 -530.328602 2 1 iter: 17 19:27:11 -6.64 -4.16 -530.328438 2 1 iter: 18 19:28:11 -6.73 -4.30 -530.328434 2 1 iter: 19 19:29:11 -6.77 -4.20 -530.328840 2 1 iter: 20 19:30:10 -7.20 -4.12 -530.328640 2 1 iter: 21 19:31:10 -6.81 -4.34 -530.328327 2 1 iter: 22 19:32:10 -7.01 -4.28 -530.328631 2 1 iter: 23 19:33:11 -7.02 -4.57 -530.328483 2 1 iter: 24 19:34:11 -7.27 -4.76 -530.328417 2 1 iter: 25 19:35:07 -7.81 -4.50 -530.328405 2 1 Converged after 25 iterations. Dipole moment: (-60.057149, -51.775912, -0.285582) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +396.434388 Potential: -563.180592 External: +0.000000 XC: -386.352907 Entropy (-ST): -1.790670 Local: +23.666041 -------------------------- Free energy: -531.223740 Extrapolated: -530.328405 Dipole-layer corrected work functions: 5.684282, 6.550712 eV Fermi level: -6.11750 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.19433 0.45545 0 339 -6.17006 0.41898 0 340 -6.15095 0.38857 0 341 -6.04375 0.21571 1 338 -6.17405 0.42516 1 339 -6.15246 0.39102 1 340 -6.12019 0.33783 1 341 -6.09573 0.29720 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.02252 -0.31584 1 O 0.00005 0.02910 0.52816 2 O -0.46164 0.00229 -0.66145 3 O 0.46169 0.00232 -0.66146 4 O 0.00172 -0.18860 0.16154 5 O -0.00190 0.04331 0.40385 6 O -0.07449 -0.01465 -0.02116 7 O 0.07416 -0.01502 -0.02234 8 O -0.00367 -0.02033 0.03739 9 O 0.00125 -0.21788 -0.02740 10 O -0.03144 -0.00593 0.00175 11 O 0.03451 -0.00302 0.00131 12 O 0.00279 -0.09366 -0.23312 13 O 0.08761 -0.04923 -0.02888 14 O -0.00002 0.00619 -0.34793 15 O 0.00037 -0.01148 0.48771 16 O -0.45672 -0.00407 -0.66122 17 O 0.45675 -0.00417 -0.66128 18 O 0.00386 0.06908 0.10113 19 O -0.00203 -0.04145 0.36797 20 O -0.06096 -0.01033 -0.05841 21 O 0.06095 -0.00918 -0.05864 22 O -0.00244 0.00909 0.01520 23 O 0.00153 0.14276 -0.01393 24 O 0.00964 0.04543 0.06623 25 O -0.01136 0.04763 0.06453 26 O 0.00322 0.04869 -0.23846 27 O 0.23255 -0.28058 -0.16325 28 O -0.24328 -0.27853 -0.15699 29 O -0.00006 0.01359 -0.31821 30 O -0.00034 -0.03334 0.53685 31 O -0.45756 0.00160 -0.65562 32 O 0.45755 0.00166 -0.65566 33 O -0.00152 0.12206 0.63745 34 O -0.00076 -0.00807 0.43633 35 O -0.01406 0.02655 -0.09038 36 O 0.01413 0.02567 -0.09024 37 O -0.00214 -0.05123 0.07697 38 O -0.00218 0.26451 1.06101 39 O 0.24024 -0.08610 0.06794 40 O -0.24315 -0.08815 0.06553 41 O 0.00668 0.01905 -0.09130 42 O 0.31821 0.26152 -0.18494 43 O -0.31543 0.25948 -0.19092 44 O 0.00002 0.04584 1.41682 45 O 0.00016 -0.01738 1.44063 46 O 0.00008 -0.01975 1.42082 47 Ru -0.00007 -0.00190 1.63206 48 Ru -0.00034 -0.04650 -2.38699 49 Ru -0.00010 0.03357 0.07538 50 Ru 0.00096 -0.03670 -0.35866 51 Ru 0.00077 -0.04687 -0.04810 52 Ru 0.00197 0.11630 -0.01688 53 Ru 0.00016 -0.14811 0.87389 54 Ru -0.00446 0.03116 0.10390 55 Ru -0.00001 0.00562 1.64569 56 Ru -0.00023 0.06461 -2.42105 57 Ru -0.00099 0.00735 0.37138 58 Ru 0.00038 0.06251 -0.35700 59 Ru 0.00057 0.00829 -0.03810 60 Ru -0.00139 -0.28129 -0.06094 61 Ru -0.00877 0.11507 0.69160 62 Ru 0.00175 -0.20171 0.49268 63 Ru -0.00007 -0.00265 1.63559 64 Ru 0.00008 -0.01600 -2.41886 65 Ru 0.00094 -0.06432 0.02946 66 Ru 0.00035 -0.02401 -0.29594 67 Ru -0.00058 0.05036 -0.15272 68 Ru 0.00075 0.19932 0.54438 69 O 0.00201 0.05581 -0.42484 70 O 0.00240 -0.00200 -0.32981 71 O -0.09012 -0.04700 -0.03163 72 Ru -0.00314 0.02355 -2.16601 73 Ti -0.00032 0.23972 -0.19054 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197393 -0.007279 20.163573 ( 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 0.000166 -0.035579 23.380719 ( 0.0000, 0.0000, 0.0000) 9 O 3.196844 -0.047347 22.765726 ( 0.0000, 0.0000, 0.0000) 10 O 1.257109 1.541260 21.423789 ( 0.0000, 0.0000, 0.0000) 11 O 5.136734 1.541231 21.424802 ( 0.0000, 0.0000, 0.0000) 12 O -0.000588 0.030450 25.771527 ( 0.0000, 0.0000, 0.0000) 13 O 4.432304 1.565707 24.600684 ( 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 3.197140 3.110126 20.189092 ( 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 0.000253 3.125888 23.353400 ( 0.0000, 0.0000, 0.0000) 23 O 3.195872 3.123559 22.722581 ( 0.0000, 0.0000, 0.0000) 24 O 1.252668 4.674062 21.418370 ( 0.0000, 0.0000, 0.0000) 25 O 5.142208 4.673776 21.418859 ( 0.0000, 0.0000, 0.0000) 26 O -0.000650 3.078285 25.944204 ( 0.0000, 0.0000, 0.0000) 27 O 4.412660 4.672827 24.790545 ( 0.0000, 0.0000, 0.0000) 28 O 1.982064 4.674897 24.791646 ( 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 3.198123 6.228962 20.124647 ( 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 0.000063 6.242946 23.388372 ( 0.0000, 0.0000, 0.0000) 38 O 3.197863 6.208191 22.748605 ( 0.0000, 0.0000, 0.0000) 39 O 1.224118 7.774663 21.407728 ( 0.0000, 0.0000, 0.0000) 40 O 5.171128 7.774785 21.408078 ( 0.0000, 0.0000, 0.0000) 41 O -0.001351 6.190257 25.785228 ( 0.0000, 0.0000, 0.0000) 42 O 4.402920 7.737611 24.809176 ( 0.0000, 0.0000, 0.0000) 43 O 1.992038 7.737700 24.810315 ( 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 -0.000459 0.012892 21.433073 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196732 1.540428 21.448929 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197243 0.013213 24.864314 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000316 1.604016 24.688579 ( 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 -0.000512 3.108557 21.413620 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197311 4.674354 21.459911 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197697 3.089622 24.869744 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000127 4.596094 24.727074 ( 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 -0.000175 6.206914 21.434992 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000276 7.768076 24.706895 ( 0.0000, 0.0000, 0.0000) 69 O 3.191215 2.960541 26.579389 ( 0.0000, 0.0000, 0.0000) 70 O 3.197712 0.158351 26.571929 ( 0.0000, 0.0000, 0.0000) 71 O 1.962902 1.564602 24.600249 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197785 6.202239 24.732130 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197534 7.798676 21.508528 ( 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 19:37:19 -2.12 +inf -532.094506 3 1 iter: 2 19:38:19 -1.20 -2.01 -669.777859 38 1 iter: 3 19:39:19 -1.57 -1.12 -531.644279 37 1 iter: 4 19:40:19 -2.17 -2.06 -530.702471 3 1 iter: 5 19:41:19 -2.70 -2.41 -530.476312 3 1 iter: 6 19:42:19 -3.12 -2.81 -530.445051 3 1 iter: 7 19:43:19 -3.61 -3.20 -530.431070 2 1 iter: 8 19:44:19 -4.00 -3.22 -530.429743 3 1 iter: 9 19:45:19 -4.15 -3.10 -530.426787 3 1 iter: 10 19:46:19 -4.18 -3.41 -530.456451 2 1 iter: 11 19:47:19 -4.54 -2.86 -530.426209 3 1 iter: 12 19:48:19 -4.88 -3.44 -530.424358 3 1 iter: 13 19:49:19 -4.88 -3.63 -530.424370 3 1 iter: 14 19:50:19 -4.86 -3.58 -530.423361 3 1 iter: 15 19:51:19 -5.19 -3.60 -530.422068 2 1 iter: 16 19:52:19 -5.47 -3.82 -530.423252 2 1 iter: 17 19:53:19 -5.72 -3.73 -530.422293 2 1 iter: 18 19:54:19 -5.71 -4.06 -530.421756 2 1 iter: 19 19:55:19 -6.37 -4.10 -530.422324 2 1 iter: 20 19:56:18 -6.61 -4.18 -530.422229 2 1 iter: 21 19:57:12 -6.85 -4.20 -530.422015 2 1 iter: 22 19:58:12 -7.14 -4.29 -530.422231 2 1 iter: 23 19:59:12 -7.06 -4.35 -530.422236 2 1 iter: 24 20:00:12 -7.04 -4.41 -530.421988 2 1 iter: 25 20:01:12 -7.20 -4.42 -530.422265 2 1 iter: 26 20:02:12 -7.36 -4.61 -530.422220 2 1 iter: 27 20:03:12 -7.45 -4.63 -530.422100 2 1 Converged after 27 iterations. Dipole moment: (-60.049369, -51.471078, -0.286005) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +397.659235 Potential: -564.230494 External: +0.000000 XC: -386.619272 Entropy (-ST): -1.789937 Local: +23.663400 -------------------------- Free energy: -531.317068 Extrapolated: -530.422100 Dipole-layer corrected work functions: 5.684479, 6.552194 eV Fermi level: -6.11834 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.19396 0.45369 0 339 -6.17057 0.41846 0 340 -6.15313 0.39075 0 341 -6.04412 0.21502 1 338 -6.17420 0.42409 1 339 -6.15384 0.39190 1 340 -6.12171 0.33896 1 341 -6.09697 0.29786 Gap: 0.025 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.02309 -0.31605 1 O 0.00004 0.02870 0.52972 2 O -0.46209 0.00232 -0.66140 3 O 0.46214 0.00235 -0.66141 4 O 0.00129 -0.19145 0.15952 5 O -0.00183 0.04333 0.40884 6 O -0.07548 -0.01506 -0.01616 7 O 0.07519 -0.01542 -0.01721 8 O -0.00235 -0.03005 0.04870 9 O 0.00025 -0.19461 -0.02699 10 O -0.03855 -0.00150 0.00083 11 O 0.04148 0.00160 -0.00017 12 O 0.00195 -0.09173 -0.21358 13 O 0.08406 -0.05043 -0.03466 14 O -0.00002 0.00644 -0.34841 15 O 0.00032 -0.01412 0.49079 16 O -0.45684 -0.00378 -0.66144 17 O 0.45687 -0.00388 -0.66150 18 O 0.00375 0.05790 0.07160 19 O -0.00198 -0.03867 0.37595 20 O -0.06023 -0.01033 -0.05783 21 O 0.06024 -0.00931 -0.05803 22 O -0.00135 0.01969 0.03123 23 O 0.00058 0.13559 -0.00319 24 O -0.01602 0.03603 0.06027 25 O 0.01454 0.03917 0.05806 26 O 0.00224 0.05136 -0.23889 27 O 0.21834 -0.28989 -0.23219 28 O -0.22640 -0.28737 -0.22592 29 O -0.00006 0.01384 -0.31915 30 O -0.00031 -0.03645 0.53680 31 O -0.45748 0.00141 -0.65585 32 O 0.45747 0.00147 -0.65589 33 O -0.00107 0.11242 0.67266 34 O -0.00086 -0.01103 0.43631 35 O -0.01219 0.02806 -0.09287 36 O 0.01226 0.02728 -0.09273 37 O -0.00136 -0.04914 0.07936 38 O -0.00302 0.24176 0.67691 39 O 0.24893 -0.09427 0.07179 40 O -0.25178 -0.09637 0.06835 41 O 0.00518 0.01615 -0.08474 42 O 0.31000 0.28970 -0.26573 43 O -0.30761 0.28698 -0.27000 44 O 0.00001 0.04570 1.41176 45 O 0.00015 -0.01740 1.43561 46 O 0.00007 -0.01995 1.41660 47 Ru -0.00006 -0.00238 1.63122 48 Ru -0.00031 -0.04609 -2.38616 49 Ru -0.00008 0.02613 0.06618 50 Ru 0.00089 -0.03771 -0.35837 51 Ru 0.00071 -0.06272 -0.04855 52 Ru 0.00131 0.12320 0.01651 53 Ru 0.00066 -0.18252 0.85446 54 Ru -0.00417 0.02415 0.09507 55 Ru -0.00001 0.00610 1.64510 56 Ru -0.00021 0.06443 -2.42036 57 Ru -0.00081 0.01764 0.37016 58 Ru 0.00036 0.05988 -0.35861 59 Ru 0.00054 0.00779 -0.04205 60 Ru -0.00123 -0.27313 -0.06213 61 Ru -0.00861 0.14996 0.67072 62 Ru 0.00155 -0.20436 0.51460 63 Ru -0.00007 -0.00281 1.63538 64 Ru 0.00009 -0.01402 -2.42048 65 Ru 0.00086 -0.05741 0.04025 66 Ru 0.00034 -0.02204 -0.29632 67 Ru -0.00043 0.06196 -0.13866 68 Ru 0.00090 0.20323 0.55468 69 O 0.00062 0.04385 -0.38681 70 O 0.00214 0.00536 -0.28100 71 O -0.08601 -0.04945 -0.03704 72 Ru -0.00468 -0.01806 -1.58991 73 Ti -0.00040 0.28680 -0.27384 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197449 -0.009490 20.164771 ( 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 -0.035932 23.380617 ( 0.0000, 0.0000, 0.0000) 9 O 3.196953 -0.050615 22.767367 ( 0.0000, 0.0000, 0.0000) 10 O 1.257416 1.540860 21.423729 ( 0.0000, 0.0000, 0.0000) 11 O 5.136503 1.540834 21.424760 ( 0.0000, 0.0000, 0.0000) 12 O -0.000443 0.029812 25.770393 ( 0.0000, 0.0000, 0.0000) 13 O 4.432321 1.565370 24.600678 ( 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 3.197241 3.110688 20.190867 ( 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 0.000131 3.125911 23.353835 ( 0.0000, 0.0000, 0.0000) 23 O 3.195927 3.124526 22.722272 ( 0.0000, 0.0000, 0.0000) 24 O 1.253553 4.675198 21.419272 ( 0.0000, 0.0000, 0.0000) 25 O 5.141300 4.674905 21.419830 ( 0.0000, 0.0000, 0.0000) 26 O -0.000538 3.078689 25.943098 ( 0.0000, 0.0000, 0.0000) 27 O 4.411876 4.673776 24.791540 ( 0.0000, 0.0000, 0.0000) 28 O 1.982688 4.675918 24.792914 ( 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 3.198057 6.230233 20.125831 ( 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 -0.000042 6.242723 23.389105 ( 0.0000, 0.0000, 0.0000) 38 O 3.197659 6.208910 22.762216 ( 0.0000, 0.0000, 0.0000) 39 O 1.225163 7.773430 21.408171 ( 0.0000, 0.0000, 0.0000) 40 O 5.170062 7.773542 21.408559 ( 0.0000, 0.0000, 0.0000) 41 O -0.001242 6.190635 25.786899 ( 0.0000, 0.0000, 0.0000) 42 O 4.402460 7.736579 24.810579 ( 0.0000, 0.0000, 0.0000) 43 O 1.992540 7.736649 24.811709 ( 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 -0.000448 0.012953 21.433653 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196817 1.540703 21.447956 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197224 0.014651 24.869319 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000227 1.603813 24.688485 ( 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 -0.000497 3.108837 21.413967 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197304 4.674846 21.459807 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197604 3.088092 24.872770 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000046 4.597078 24.729959 ( 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 -0.000196 6.206472 21.434182 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000282 7.767581 24.710445 ( 0.0000, 0.0000, 0.0000) 69 O 3.191265 2.961298 26.579925 ( 0.0000, 0.0000, 0.0000) 70 O 3.197778 0.158497 26.573915 ( 0.0000, 0.0000, 0.0000) 71 O 1.962791 1.564322 24.600171 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197785 6.201944 24.692131 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197538 7.803565 21.509431 ( 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 20:05:28 -2.09 +inf -532.002131 3 1 iter: 2 20:06:28 -1.26 -2.04 -658.179175 37 1 iter: 3 20:07:28 -1.59 -1.14 -531.197959 36 1 iter: 4 20:08:28 -2.24 -2.19 -530.718711 3 1 iter: 5 20:09:28 -2.78 -2.44 -530.534530 3 1 iter: 6 20:10:28 -3.18 -2.86 -530.511506 3 1 iter: 7 20:11:28 -3.69 -3.18 -530.499957 3 1 iter: 8 20:12:28 -4.15 -3.28 -530.500324 3 1 iter: 9 20:13:27 -4.28 -3.04 -530.495442 3 1 iter: 10 20:14:28 -4.33 -3.38 -530.521356 3 1 iter: 11 20:15:28 -4.68 -2.89 -530.495279 3 1 iter: 12 20:16:27 -5.07 -3.47 -530.493366 3 1 iter: 13 20:17:27 -5.03 -3.65 -530.492176 2 1 iter: 14 20:18:27 -4.98 -3.67 -530.491985 3 1 iter: 15 20:19:27 -5.27 -3.76 -530.491000 2 1 iter: 16 20:20:27 -5.63 -3.61 -530.491827 2 1 iter: 17 20:21:23 -5.77 -4.01 -530.491605 2 1 iter: 18 20:22:19 -6.07 -4.06 -530.490958 2 1 iter: 19 20:23:19 -6.68 -4.15 -530.491377 2 1 iter: 20 20:24:19 -6.92 -4.31 -530.491388 2 1 iter: 21 20:25:19 -7.17 -4.26 -530.491275 2 1 iter: 22 20:26:19 -7.27 -4.39 -530.491293 2 1 iter: 23 20:27:19 -7.03 -4.48 -530.491605 2 1 iter: 24 20:28:19 -7.11 -4.20 -530.491106 2 1 iter: 25 20:29:19 -7.39 -4.46 -530.491360 2 1 iter: 26 20:30:19 -7.60 -4.72 -530.491333 2 1 Converged after 26 iterations. Dipole moment: (-60.041361, -50.994888, -0.284593) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +399.326454 Potential: -565.637048 External: +0.000000 XC: -386.939837 Entropy (-ST): -1.789683 Local: +23.653939 -------------------------- Free energy: -531.386175 Extrapolated: -530.491333 Dipole-layer corrected work functions: 5.683520, 6.546949 eV Fermi level: -6.11523 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18957 0.45183 0 339 -6.16684 0.41749 0 340 -6.15151 0.39314 0 341 -6.04049 0.21426 1 338 -6.17078 0.42360 1 339 -6.15139 0.39294 1 340 -6.11931 0.34012 1 341 -6.09479 0.29938 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.02349 -0.31455 1 O 0.00003 0.02806 0.53068 2 O -0.46228 0.00227 -0.66024 3 O 0.46232 0.00230 -0.66026 4 O 0.00101 -0.18853 0.14947 5 O -0.00174 0.04205 0.41514 6 O -0.07764 -0.01622 -0.00949 7 O 0.07740 -0.01657 -0.01037 8 O -0.00099 -0.03955 0.05924 9 O -0.00094 -0.16580 -0.01545 10 O -0.04358 0.00194 0.00127 11 O 0.04637 0.00512 -0.00037 12 O 0.00093 -0.08222 -0.17406 13 O 0.06901 -0.04885 -0.03529 14 O -0.00002 0.00665 -0.34684 15 O 0.00026 -0.01759 0.49531 16 O -0.45657 -0.00347 -0.66062 17 O 0.45659 -0.00356 -0.66068 18 O 0.00328 0.04523 0.04423 19 O -0.00192 -0.03569 0.38387 20 O -0.06094 -0.00928 -0.05520 21 O 0.06096 -0.00842 -0.05536 22 O -0.00018 0.03116 0.04907 23 O -0.00046 0.12638 0.01014 24 O -0.04188 0.02493 0.05412 25 O 0.04049 0.02879 0.05150 26 O 0.00121 0.05097 -0.21878 27 O 0.19181 -0.29507 -0.29646 28 O -0.19716 -0.29242 -0.29127 29 O -0.00005 0.01395 -0.31825 30 O -0.00027 -0.03901 0.53765 31 O -0.45704 0.00132 -0.65500 32 O 0.45703 0.00137 -0.65504 33 O -0.00060 0.09815 0.67470 34 O -0.00095 -0.01365 0.43664 35 O -0.01269 0.02914 -0.09341 36 O 0.01274 0.02850 -0.09327 37 O -0.00055 -0.04425 0.08216 38 O -0.00124 0.20320 0.13119 39 O 0.24041 -0.10175 0.07115 40 O -0.24322 -0.10384 0.06676 41 O 0.00346 0.01152 -0.06272 42 O 0.28130 0.29327 -0.32698 43 O -0.27978 0.29039 -0.33034 44 O 0.00001 0.04565 1.41593 45 O 0.00015 -0.01781 1.43880 46 O 0.00005 -0.01965 1.42173 47 Ru -0.00006 -0.00282 1.63221 48 Ru -0.00027 -0.04562 -2.37682 49 Ru -0.00006 0.01774 0.05443 50 Ru 0.00081 -0.03928 -0.35782 51 Ru 0.00060 -0.07959 -0.04334 52 Ru 0.00062 0.12412 0.05845 53 Ru 0.00108 -0.22058 0.77141 54 Ru -0.00377 0.01209 0.07357 55 Ru -0.00001 0.00635 1.64615 56 Ru -0.00018 0.06422 -2.41068 57 Ru -0.00061 0.02840 0.36922 58 Ru 0.00035 0.05743 -0.35998 59 Ru 0.00051 0.00572 -0.03938 60 Ru -0.00111 -0.26181 -0.06672 61 Ru -0.00790 0.17686 0.59566 62 Ru 0.00134 -0.19020 0.50833 63 Ru -0.00006 -0.00281 1.63709 64 Ru 0.00009 -0.01184 -2.41214 65 Ru 0.00076 -0.04915 0.06744 66 Ru 0.00032 -0.01994 -0.29613 67 Ru -0.00023 0.07442 -0.11295 68 Ru 0.00107 0.19343 0.53178 69 O -0.00094 0.03176 -0.30666 70 O 0.00183 0.01176 -0.19383 71 O -0.07044 -0.04915 -0.03731 72 Ru -0.00580 -0.00508 -0.97003 73 Ti -0.00040 0.35400 -0.36469 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197518 -0.012656 20.166499 ( 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 -0.000218 -0.036638 23.380811 ( 0.0000, 0.0000, 0.0000) 9 O 3.197071 -0.054653 22.769552 ( 0.0000, 0.0000, 0.0000) 10 O 1.257599 1.540426 21.423676 ( 0.0000, 0.0000, 0.0000) 11 O 5.136417 1.540411 21.424717 ( 0.0000, 0.0000, 0.0000) 12 O -0.000282 0.028952 25.769112 ( 0.0000, 0.0000, 0.0000) 13 O 4.432278 1.564852 24.600595 ( 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 3.197356 3.111297 20.192689 ( 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 0.000001 3.126231 23.354755 ( 0.0000, 0.0000, 0.0000) 23 O 3.195975 3.125913 22.722131 ( 0.0000, 0.0000, 0.0000) 24 O 1.254049 4.676443 21.420428 ( 0.0000, 0.0000, 0.0000) 25 O 5.140773 4.676163 21.421056 ( 0.0000, 0.0000, 0.0000) 26 O -0.000416 3.079337 25.941412 ( 0.0000, 0.0000, 0.0000) 27 O 4.411024 4.674143 24.791170 ( 0.0000, 0.0000, 0.0000) 28 O 1.983367 4.676366 24.792840 ( 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 3.197973 6.231856 20.129053 ( 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 -0.000157 6.242417 23.390296 ( 0.0000, 0.0000, 0.0000) 38 O 3.197464 6.209597 22.769227 ( 0.0000, 0.0000, 0.0000) 39 O 1.226968 7.771548 21.408870 ( 0.0000, 0.0000, 0.0000) 40 O 5.168223 7.771644 21.409278 ( 0.0000, 0.0000, 0.0000) 41 O -0.001128 6.191052 25.789065 ( 0.0000, 0.0000, 0.0000) 42 O 4.402124 7.736092 24.810618 ( 0.0000, 0.0000, 0.0000) 43 O 1.992910 7.736138 24.811752 ( 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 -0.000436 0.012578 21.434309 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196908 1.541418 21.447575 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197208 0.015227 24.876470 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000118 1.603416 24.688309 ( 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 -0.000477 3.109148 21.414328 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197295 4.674829 21.459357 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197478 3.087171 24.877177 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000050 4.597905 24.734684 ( 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 -0.000219 6.206323 21.433259 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000283 7.767397 24.715749 ( 0.0000, 0.0000, 0.0000) 69 O 3.191296 2.962178 26.580605 ( 0.0000, 0.0000, 0.0000) 70 O 3.197856 0.158694 26.576720 ( 0.0000, 0.0000, 0.0000) 71 O 1.962722 1.563856 24.599999 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197764 6.201743 24.652132 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197543 7.811606 21.507944 ( 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 20:32:36 -2.04 +inf -530.682351 3 1 iter: 2 20:33:36 -2.33 -2.56 -540.984157 4 1 iter: 3 20:34:36 -2.57 -1.57 -530.857874 4 1 iter: 4 20:35:36 -3.13 -2.37 -530.566958 4 1 iter: 5 20:36:36 -3.83 -2.97 -530.562604 3 1 iter: 6 20:37:36 -4.39 -3.00 -530.541917 3 1 iter: 7 20:38:36 -4.62 -3.40 -530.543400 2 1 iter: 8 20:39:36 -5.09 -3.05 -530.540203 3 1 iter: 9 20:40:36 -4.97 -3.49 -530.536772 3 1 iter: 10 20:41:36 -5.09 -3.52 -530.538798 3 1 iter: 11 20:42:36 -5.15 -3.57 -530.536552 3 1 iter: 12 20:43:36 -5.28 -3.76 -530.537072 2 1 iter: 13 20:44:36 -5.06 -3.79 -530.547240 2 1 iter: 14 20:45:36 -5.18 -2.96 -530.535467 2 1 iter: 15 20:46:35 -5.58 -3.65 -530.535439 2 1 iter: 16 20:47:29 -5.81 -3.83 -530.536550 2 1 iter: 17 20:48:29 -6.49 -4.13 -530.535997 2 1 iter: 18 20:49:29 -6.74 -4.30 -530.536332 2 1 iter: 19 20:50:29 -6.74 -4.29 -530.536278 2 1 iter: 20 20:51:29 -6.56 -4.39 -530.535884 2 1 iter: 21 20:52:29 -7.02 -4.16 -530.536138 2 1 iter: 22 20:53:29 -7.44 -4.62 -530.536177 2 1 Converged after 22 iterations. Dipole moment: (-60.033233, -50.233317, -0.279612) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.490398 Potential: -567.459319 External: +0.000000 XC: -387.314908 Entropy (-ST): -1.789572 Local: +23.642437 -------------------------- Free energy: -531.430963 Extrapolated: -530.536177 Dipole-layer corrected work functions: 5.684323, 6.532643 eV Fermi level: -6.10848 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.18108 0.44927 0 339 -6.15899 0.41577 0 340 -6.14596 0.39507 0 341 -6.03275 0.21282 1 338 -6.16414 0.42377 1 339 -6.14475 0.39313 1 340 -6.11343 0.34157 1 341 -6.08868 0.30043 Gap: 0.025 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.02349 -0.31436 1 O 0.00001 0.02645 0.53120 2 O -0.46263 0.00231 -0.66069 3 O 0.46266 0.00234 -0.66072 4 O 0.00087 -0.19083 0.13436 5 O -0.00164 0.03890 0.42380 6 O -0.07957 -0.01811 -0.00318 7 O 0.07938 -0.01844 -0.00387 8 O -0.00010 -0.04375 0.06756 9 O -0.00162 -0.14910 0.00899 10 O -0.04450 0.00221 0.00447 11 O 0.04710 0.00530 0.00213 12 O 0.00014 -0.06982 -0.12363 13 O 0.04518 -0.04644 -0.02348 14 O -0.00002 0.00691 -0.34647 15 O 0.00019 -0.02120 0.50170 16 O -0.45629 -0.00326 -0.66142 17 O 0.45631 -0.00334 -0.66147 18 O 0.00245 0.03043 0.02761 19 O -0.00186 -0.03298 0.39296 20 O -0.06221 -0.00699 -0.05208 21 O 0.06224 -0.00629 -0.05221 22 O 0.00077 0.03675 0.07025 23 O -0.00165 0.11447 0.01503 24 O -0.06426 0.01278 0.04709 25 O 0.06301 0.01710 0.04412 26 O 0.00024 0.05194 -0.19585 27 O 0.15455 -0.29044 -0.34966 28 O -0.15915 -0.28665 -0.34261 29 O -0.00004 0.01356 -0.31890 30 O -0.00022 -0.04057 0.53997 31 O -0.45675 0.00123 -0.65577 32 O 0.45675 0.00127 -0.65580 33 O -0.00038 0.07898 0.64145 34 O -0.00104 -0.01560 0.44176 35 O -0.01478 0.02952 -0.09362 36 O 0.01483 0.02904 -0.09349 37 O 0.00003 -0.03786 0.08967 38 O -0.00157 0.13376 -0.28354 39 O 0.21080 -0.11122 0.06557 40 O -0.21384 -0.11345 0.06091 41 O 0.00215 0.00804 -0.02668 42 O 0.24448 0.28645 -0.36364 43 O -0.24341 0.28408 -0.36765 44 O 0.00001 0.04510 1.41351 45 O 0.00014 -0.01826 1.43513 46 O 0.00003 -0.01883 1.41946 47 Ru -0.00006 -0.00302 1.62985 48 Ru -0.00023 -0.04397 -2.37643 49 Ru -0.00002 0.00951 0.02930 50 Ru 0.00071 -0.04083 -0.35847 51 Ru 0.00035 -0.09295 -0.03315 52 Ru -0.00009 0.11590 0.10742 53 Ru 0.00142 -0.24259 0.60886 54 Ru -0.00311 -0.00339 0.03108 55 Ru -0.00001 0.00648 1.64360 56 Ru -0.00016 0.06272 -2.41006 57 Ru -0.00036 0.03815 0.36353 58 Ru 0.00033 0.05451 -0.36287 59 Ru 0.00040 -0.00011 -0.02891 60 Ru -0.00096 -0.26038 -0.08160 61 Ru -0.00651 0.18797 0.46167 62 Ru 0.00113 -0.16073 0.45581 63 Ru -0.00005 -0.00292 1.63543 64 Ru 0.00009 -0.00951 -2.41175 65 Ru 0.00061 -0.04059 0.11044 66 Ru 0.00030 -0.01752 -0.29715 67 Ru -0.00005 0.08989 -0.07186 68 Ru 0.00105 0.16711 0.46710 69 O -0.00249 0.02706 -0.18934 70 O 0.00145 0.01067 -0.07065 71 O -0.04617 -0.04764 -0.02532 72 Ru -0.00659 0.01759 -0.19094 73 Ti -0.00041 0.46039 -0.46334 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197608 -0.017639 20.169120 ( 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 -0.000448 -0.037835 23.381545 ( 0.0000, 0.0000, 0.0000) 9 O 3.197208 -0.060241 22.772787 ( 0.0000, 0.0000, 0.0000) 10 O 1.257585 1.539895 21.423713 ( 0.0000, 0.0000, 0.0000) 11 O 5.136561 1.539909 21.424743 ( 0.0000, 0.0000, 0.0000) 12 O -0.000099 0.027700 25.767645 ( 0.0000, 0.0000, 0.0000) 13 O 4.432051 1.564013 24.600631 ( 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 3.197483 3.111954 20.194743 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000136 3.126956 23.356587 ( 0.0000, 0.0000, 0.0000) 23 O 3.196003 3.128033 22.722088 ( 0.0000, 0.0000, 0.0000) 24 O 1.253819 4.677768 21.421982 ( 0.0000, 0.0000, 0.0000) 25 O 5.140962 4.677533 21.422677 ( 0.0000, 0.0000, 0.0000) 26 O -0.000281 3.080493 25.938557 ( 0.0000, 0.0000, 0.0000) 27 O 4.410203 4.673265 24.788339 ( 0.0000, 0.0000, 0.0000) 28 O 1.983962 4.675613 24.790418 ( 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 3.197858 6.234010 20.135732 ( 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 -0.000287 6.241961 23.392421 ( 0.0000, 0.0000, 0.0000) 38 O 3.197243 6.209657 22.766978 ( 0.0000, 0.0000, 0.0000) 39 O 1.229807 7.768498 21.409937 ( 0.0000, 0.0000, 0.0000) 40 O 5.165316 7.768559 21.410342 ( 0.0000, 0.0000, 0.0000) 41 O -0.001003 6.191547 25.792129 ( 0.0000, 0.0000, 0.0000) 42 O 4.402277 7.736802 24.808444 ( 0.0000, 0.0000, 0.0000) 43 O 1.992786 7.736827 24.809557 ( 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 -0.000424 0.011469 21.435094 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197004 1.542817 21.448486 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197201 0.014349 24.886125 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000019 1.602658 24.687641 ( 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 -0.000452 3.109401 21.414817 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197282 4.673271 21.457971 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197309 3.087273 24.883224 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000160 4.598437 24.741812 ( 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 -0.000242 6.206862 21.432397 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000278 7.767683 24.723414 ( 0.0000, 0.0000, 0.0000) 69 O 3.191287 2.963448 26.581706 ( 0.0000, 0.0000, 0.0000) 70 O 3.197950 0.158764 26.581067 ( 0.0000, 0.0000, 0.0000) 71 O 1.962813 1.563064 24.599923 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197711 6.201932 24.618371 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197547 7.825942 21.501646 ( 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 20:55:45 -2.06 +inf -531.015609 3 1 iter: 2 20:56:46 -1.77 -2.29 -577.732041 36 1 iter: 3 20:57:46 -2.01 -1.34 -530.726764 36 1 iter: 4 20:58:46 -2.67 -2.51 -530.622400 4 1 iter: 5 20:59:46 -3.50 -2.80 -530.581731 3 1 iter: 6 21:00:46 -3.90 -3.21 -530.577783 3 1 iter: 7 21:01:46 -4.30 -3.37 -530.574531 2 1 iter: 8 21:02:46 -4.31 -3.29 -530.584196 3 1 iter: 9 21:03:46 -4.94 -3.13 -530.575689 2 1 iter: 10 21:04:46 -5.11 -3.40 -530.574609 3 1 iter: 11 21:05:46 -5.30 -3.55 -530.573603 3 1 iter: 12 21:06:46 -5.40 -3.46 -530.573976 3 1 iter: 13 21:07:45 -5.32 -3.61 -530.571487 2 1 iter: 14 21:08:41 -5.82 -3.55 -530.572609 2 1 iter: 15 21:09:38 -5.73 -3.92 -530.572044 2 1 iter: 16 21:10:39 -5.79 -4.07 -530.571928 2 1 iter: 17 21:11:39 -6.25 -3.89 -530.571985 2 1 iter: 18 21:12:39 -6.56 -4.12 -530.572465 2 1 iter: 19 21:13:39 -7.01 -4.25 -530.572151 2 1 iter: 20 21:14:39 -6.84 -4.25 -530.572580 2 1 iter: 21 21:15:39 -6.91 -4.29 -530.572584 2 1 iter: 22 21:16:38 -6.95 -4.31 -530.572364 2 1 iter: 23 21:17:38 -7.01 -4.44 -530.572455 2 1 iter: 24 21:18:38 -7.30 -4.52 -530.572577 2 1 iter: 25 21:19:39 -7.31 -4.59 -530.572276 2 1 iter: 26 21:20:39 -7.52 -4.56 -530.572390 2 1 Converged after 26 iterations. Dipole moment: (-60.025127, -48.948054, -0.271272) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.628203 Potential: -569.251545 External: +0.000000 XC: -387.678679 Entropy (-ST): -1.789590 Local: +23.624426 -------------------------- Free energy: -531.467185 Extrapolated: -530.572390 Dipole-layer corrected work functions: 5.684282, 6.507298 eV Fermi level: -6.09579 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16669 0.44679 0 339 -6.14430 0.41263 0 340 -6.13399 0.39624 0 341 -6.01876 0.21094 1 338 -6.15271 0.42572 1 339 -6.13172 0.39258 1 340 -6.10146 0.34278 1 341 -6.07677 0.30172 Gap: 0.025 eV Transition (v -> c): (s=0, k=2, n=340, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.02303 -0.31392 1 O -0.00002 0.02260 0.52981 2 O -0.46293 0.00273 -0.66018 3 O 0.46295 0.00276 -0.66022 4 O 0.00032 -0.15455 0.06904 5 O -0.00151 0.03351 0.43733 6 O -0.08288 -0.02160 0.00573 7 O 0.08275 -0.02191 0.00525 8 O 0.00122 -0.04664 0.07135 9 O -0.00151 -0.08051 0.05740 10 O -0.03679 0.00073 0.00876 11 O 0.03890 0.00357 0.00560 12 O -0.00109 -0.03356 -0.03905 13 O 0.01549 -0.03920 -0.00106 14 O -0.00002 0.00753 -0.34574 15 O 0.00012 -0.02337 0.50820 16 O -0.45578 -0.00297 -0.66101 17 O 0.45580 -0.00305 -0.66106 18 O 0.00102 0.00234 -0.01555 19 O -0.00177 -0.03127 0.40482 20 O -0.06518 -0.00306 -0.04603 21 O 0.06522 -0.00256 -0.04616 22 O 0.00206 0.03944 0.08176 23 O -0.00337 0.08872 0.02005 24 O -0.07785 -0.01051 0.02740 25 O 0.07715 -0.00670 0.02363 26 O -0.00090 0.03773 -0.13770 27 O 0.10449 -0.27143 -0.38922 28 O -0.10896 -0.26556 -0.37873 29 O -0.00004 0.01240 -0.32025 30 O -0.00016 -0.04130 0.54465 31 O -0.45676 0.00065 -0.65534 32 O 0.45675 0.00068 -0.65537 33 O -0.00044 0.05452 0.51878 34 O -0.00109 -0.01594 0.44632 35 O -0.01967 0.02904 -0.09130 36 O 0.01969 0.02877 -0.09118 37 O 0.00085 -0.02372 0.08637 38 O -0.00100 0.07488 -0.70637 39 O 0.13742 -0.11378 0.04945 40 O -0.14023 -0.11612 0.04525 41 O 0.00022 0.00370 0.03588 42 O 0.18757 0.25866 -0.37000 43 O -0.18720 0.25766 -0.37573 44 O 0.00000 0.04385 1.41302 45 O 0.00014 -0.01810 1.43247 46 O 0.00002 -0.01755 1.41713 47 Ru -0.00005 -0.00372 1.62977 48 Ru -0.00018 -0.04104 -2.37157 49 Ru 0.00006 0.00299 -0.01936 50 Ru 0.00057 -0.04170 -0.35913 51 Ru 0.00003 -0.10226 -0.02015 52 Ru -0.00059 0.09383 0.16523 53 Ru 0.00141 -0.22510 0.36883 54 Ru -0.00230 -0.02617 -0.02295 55 Ru -0.00002 0.00768 1.64306 56 Ru -0.00015 0.06148 -2.40510 57 Ru -0.00009 0.04415 0.35695 58 Ru 0.00032 0.05234 -0.36679 59 Ru 0.00027 -0.00539 -0.01324 60 Ru -0.00077 -0.20298 -0.06087 61 Ru -0.00466 0.16627 0.25279 62 Ru 0.00055 -0.11649 0.33720 63 Ru -0.00004 -0.00358 1.63643 64 Ru 0.00009 -0.00882 -2.40417 65 Ru 0.00043 -0.03017 0.18667 66 Ru 0.00028 -0.01652 -0.29897 67 Ru -0.00002 0.09503 -0.01027 68 Ru 0.00086 0.12330 0.33746 69 O -0.00426 0.02054 -0.02521 70 O 0.00079 0.00966 0.09009 71 O -0.01596 -0.04236 -0.00252 72 Ru -0.00685 0.02372 0.35567 73 Ti -0.00059 0.56074 -0.53691 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi 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 3.197746 -0.026361 20.172926 ( 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 -0.000779 -0.040195 23.383360 ( 0.0000, 0.0000, 0.0000) 9 O 3.197428 -0.068922 22.779238 ( 0.0000, 0.0000, 0.0000) 10 O 1.257384 1.539013 21.423943 ( 0.0000, 0.0000, 0.0000) 11 O 5.136978 1.539092 21.424919 ( 0.0000, 0.0000, 0.0000) 12 O 0.000161 0.025931 25.766055 ( 0.0000, 0.0000, 0.0000) 13 O 4.431399 1.562446 24.601098 ( 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 3.197653 3.112611 20.197192 ( 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 -0.000313 3.128519 23.360287 ( 0.0000, 0.0000, 0.0000) 23 O 3.195990 3.131827 22.722217 ( 0.0000, 0.0000, 0.0000) 24 O 1.252491 4.679357 21.424401 ( 0.0000, 0.0000, 0.0000) 25 O 5.142225 4.679217 21.425154 ( 0.0000, 0.0000, 0.0000) 26 O -0.000090 3.082501 25.933503 ( 0.0000, 0.0000, 0.0000) 27 O 4.409188 4.669923 24.780421 ( 0.0000, 0.0000, 0.0000) 28 O 1.984564 4.672524 24.783242 ( 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 6.237639 20.148867 ( 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 -0.000473 6.241248 23.396559 ( 0.0000, 0.0000, 0.0000) 38 O 3.196946 6.209337 22.749345 ( 0.0000, 0.0000, 0.0000) 39 O 1.234425 7.762669 21.411763 ( 0.0000, 0.0000, 0.0000) 40 O 5.160565 7.762651 21.412136 ( 0.0000, 0.0000, 0.0000) 41 O -0.000833 6.192305 25.798098 ( 0.0000, 0.0000, 0.0000) 42 O 4.403260 7.739655 24.802184 ( 0.0000, 0.0000, 0.0000) 43 O 1.991831 7.739676 24.803197 ( 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 -0.000409 0.008790 21.436305 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197141 1.545585 21.452153 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197198 0.011414 24.901828 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000241 1.600924 24.685771 ( 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 -0.000412 3.109646 21.415722 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197257 4.669641 21.455405 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197023 3.088566 24.892694 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000332 4.598688 24.754072 ( 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 -0.000277 6.208584 21.431759 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000263 7.768707 24.736357 ( 0.0000, 0.0000, 0.0000) 69 O 3.191202 2.965724 26.584573 ( 0.0000, 0.0000, 0.0000) 70 O 3.198091 0.158669 26.589893 ( 0.0000, 0.0000, 0.0000) 71 O 1.963252 1.561522 24.600207 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197593 6.202443 24.578374 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197545 7.855153 21.485629 ( 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 21:22:55 -1.72 +inf -531.256116 3 1 iter: 2 21:23:55 -1.57 -2.20 -591.868036 36 1 iter: 3 21:24:55 -1.85 -1.30 -530.761728 35 1 iter: 4 21:25:55 -2.54 -2.53 -530.690592 3 1 iter: 5 21:26:55 -3.31 -2.69 -530.641034 3 1 iter: 6 21:27:55 -3.67 -2.98 -530.634368 3 1 iter: 7 21:28:55 -4.07 -3.20 -530.631383 3 1 iter: 8 21:29:57 -4.20 -3.22 -530.631129 3 1 iter: 9 21:30:52 -4.48 -3.36 -530.635537 2 1 iter: 10 21:31:52 -5.03 -3.18 -530.629513 2 1 iter: 11 21:32:52 -4.98 -3.25 -530.628018 3 1 iter: 12 21:33:52 -5.08 -3.23 -530.629362 3 1 iter: 13 21:34:52 -5.10 -3.59 -530.628731 3 1 iter: 14 21:35:52 -5.24 -3.72 -530.627582 2 1 iter: 15 21:36:52 -5.54 -3.59 -530.628664 2 1 iter: 16 21:37:52 -5.89 -3.85 -530.629154 2 1 iter: 17 21:38:52 -6.09 -3.84 -530.628088 2 1 iter: 18 21:39:53 -6.12 -3.95 -530.628457 2 1 iter: 19 21:40:53 -6.47 -4.04 -530.629038 2 1 iter: 20 21:41:53 -6.67 -3.98 -530.628582 2 1 iter: 21 21:42:54 -6.67 -4.25 -530.628418 2 1 iter: 22 21:43:54 -6.62 -4.25 -530.628813 2 1 iter: 23 21:44:54 -6.63 -4.45 -530.628522 2 1 iter: 24 21:45:54 -6.96 -4.63 -530.628535 2 1 iter: 25 21:46:54 -7.30 -4.52 -530.628724 2 1 iter: 26 21:47:54 -7.50 -4.56 -530.628831 2 1 Converged after 26 iterations. Dipole moment: (-60.013457, -46.645421, -0.258757) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.005481 Potential: -571.257040 External: +0.000000 XC: -388.089938 Entropy (-ST): -1.788244 Local: +23.606788 -------------------------- Free energy: -531.522954 Extrapolated: -530.628831 Dipole-layer corrected work functions: 5.683121, 6.468169 eV Fermi level: -6.07564 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.14622 0.44631 0 339 -6.11935 0.40504 0 340 -6.11413 0.39669 0 341 -5.99717 0.20887 1 338 -6.13468 0.42897 1 339 -6.11102 0.39168 1 340 -6.08207 0.34404 1 341 -6.05785 0.30375 Gap: 0.024 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.02181 -0.31303 1 O -0.00007 0.01596 0.52306 2 O -0.46319 0.00317 -0.65941 3 O 0.46319 0.00319 -0.65946 4 O -0.00059 -0.00756 -0.08701 5 O -0.00132 0.02231 0.46214 6 O -0.08788 -0.02836 0.02000 7 O 0.08785 -0.02865 0.01982 8 O 0.00278 -0.04261 0.06265 9 O -0.00059 0.05985 0.12171 10 O -0.01844 -0.00592 0.02021 11 O 0.01933 -0.00376 0.01624 12 O -0.00312 0.03510 0.10114 13 O -0.02635 -0.02636 0.03462 14 O -0.00003 0.00831 -0.34341 15 O 0.00002 -0.02574 0.51639 16 O -0.45447 -0.00314 -0.66038 17 O 0.45450 -0.00321 -0.66044 18 O -0.00109 -0.04431 -0.07138 19 O -0.00160 -0.03073 0.42517 20 O -0.07060 0.00391 -0.03403 21 O 0.07062 0.00409 -0.03423 22 O 0.00354 0.03289 0.07882 23 O -0.00392 0.03298 0.02684 24 O -0.08105 -0.04677 -0.00875 25 O 0.08121 -0.04472 -0.01369 26 O -0.00242 -0.00906 -0.01727 27 O 0.04754 -0.19802 -0.37732 28 O -0.03152 -0.20440 -0.39839 29 O -0.00003 0.01023 -0.32103 30 O -0.00005 -0.03903 0.55015 31 O -0.45670 0.00039 -0.65460 32 O 0.45669 0.00041 -0.65462 33 O 0.00024 -0.01318 0.25507 34 O -0.00113 -0.01419 0.45768 35 O -0.02937 0.02754 -0.08463 36 O 0.02935 0.02758 -0.08453 37 O 0.00172 -0.00203 0.07368 38 O 0.00453 0.01006 -0.86324 39 O -0.00726 -0.08958 0.03085 40 O 0.00525 -0.09179 0.02878 41 O -0.00226 -0.00437 0.12366 42 O 0.08097 0.16510 -0.32315 43 O -0.08240 0.16798 -0.32964 44 O 0.00000 0.04256 1.41808 45 O 0.00014 -0.01988 1.43333 46 O -0.00001 -0.01372 1.41800 47 Ru -0.00004 -0.00373 1.62836 48 Ru -0.00010 -0.03636 -2.36244 49 Ru 0.00018 0.00155 -0.12620 50 Ru 0.00038 -0.04187 -0.35686 51 Ru -0.00041 -0.10402 0.00074 52 Ru -0.00126 0.05240 0.24653 53 Ru 0.00109 -0.15039 0.02158 54 Ru -0.00079 -0.05814 -0.08062 55 Ru -0.00002 0.00813 1.64056 56 Ru -0.00015 0.05796 -2.39244 57 Ru 0.00025 0.04362 0.35252 58 Ru 0.00033 0.04983 -0.36848 59 Ru 0.00016 -0.01608 0.01413 60 Ru -0.00046 -0.08741 -0.02259 61 Ru -0.00164 0.08851 -0.05518 62 Ru -0.00082 -0.03394 0.12024 63 Ru -0.00003 -0.00421 1.63645 64 Ru 0.00009 -0.00787 -2.38498 65 Ru 0.00008 -0.01560 0.33158 66 Ru 0.00026 -0.01640 -0.29801 67 Ru 0.00002 0.08147 0.09571 68 Ru 0.00021 0.03843 0.09429 69 O -0.00679 0.02103 0.19888 70 O -0.00029 0.01216 0.30475 71 O 0.02644 -0.03256 0.03391 72 Ru -0.00632 0.06271 0.81018 73 Ti -0.00094 0.61574 -0.52750 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru Oi O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197867 -0.033608 20.174650 ( 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 -0.001043 -0.042852 23.385672 ( 0.0000, 0.0000, 0.0000) 9 O 3.197648 -0.075744 22.786901 ( 0.0000, 0.0000, 0.0000) 10 O 1.257089 1.538063 21.424493 ( 0.0000, 0.0000, 0.0000) 11 O 5.137477 1.538222 21.425376 ( 0.0000, 0.0000, 0.0000) 12 O 0.000353 0.024948 25.766060 ( 0.0000, 0.0000, 0.0000) 13 O 4.430418 1.560722 24.602154 ( 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 3.197770 3.112542 20.198418 ( 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 -0.000429 3.130316 23.364437 ( 0.0000, 0.0000, 0.0000) 23 O 3.195938 3.135528 22.722608 ( 0.0000, 0.0000, 0.0000) 24 O 1.250271 4.680055 21.426393 ( 0.0000, 0.0000, 0.0000) 25 O 5.144393 4.680014 21.427135 ( 0.0000, 0.0000, 0.0000) 26 O 0.000053 3.084049 25.928917 ( 0.0000, 0.0000, 0.0000) 27 O 4.408954 4.664971 24.769553 ( 0.0000, 0.0000, 0.0000) 28 O 1.984765 4.667596 24.772486 ( 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 3.197446 6.240606 20.162811 ( 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 -0.000620 6.240637 23.401260 ( 0.0000, 0.0000, 0.0000) 38 O 3.196822 6.208921 22.722833 ( 0.0000, 0.0000, 0.0000) 39 O 1.238024 7.756461 21.413739 ( 0.0000, 0.0000, 0.0000) 40 O 5.156817 7.756343 21.414074 ( 0.0000, 0.0000, 0.0000) 41 O -0.000710 6.192928 25.805162 ( 0.0000, 0.0000, 0.0000) 42 O 4.404748 7.743695 24.793485 ( 0.0000, 0.0000, 0.0000) 43 O 1.990330 7.743789 24.794333 ( 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 -0.000401 0.005241 21.437433 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197247 1.548690 21.458634 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197202 0.007529 24.916524 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000446 1.598585 24.683252 ( 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 -0.000372 3.109598 21.416837 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197229 4.665442 21.452767 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196743 3.090389 24.900801 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000499 4.598533 24.765779 ( 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 6.210963 21.432578 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000249 7.769962 24.748267 ( 0.0000, 0.0000, 0.0000) 69 O 3.191029 2.968334 26.588888 ( 0.0000, 0.0000, 0.0000) 70 O 3.198208 0.158456 26.600787 ( 0.0000, 0.0000, 0.0000) 71 O 1.964035 1.559744 24.601091 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197443 6.203812 24.552918 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197531 7.889319 21.464829 ( 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 21:50:09 -1.75 +inf -531.672704 3 1 iter: 2 21:51:04 -1.28 -2.06 -636.646425 36 1 iter: 3 21:52:03 -1.56 -1.18 -532.157850 28 1 iter: 4 21:53:03 -2.10 -2.08 -530.893068 3 1 iter: 5 21:54:03 -2.57 -2.48 -530.714552 3 1 iter: 6 21:55:03 -2.95 -2.87 -530.693034 3 1 iter: 7 21:56:03 -3.27 -2.94 -530.681769 3 1 iter: 8 21:57:03 -3.81 -2.99 -530.715063 3 1 iter: 9 21:58:03 -3.91 -2.82 -530.678106 3 1 iter: 10 21:59:03 -4.19 -3.26 -530.682248 3 1 iter: 11 22:00:03 -4.31 -3.24 -530.699116 3 1 iter: 12 22:01:03 -4.52 -2.94 -530.679122 3 1 iter: 13 22:02:03 -4.61 -3.45 -530.675071 3 1 iter: 14 22:03:03 -5.07 -3.55 -530.677386 3 1 iter: 15 22:04:03 -5.15 -3.74 -530.675434 2 1 iter: 16 22:05:03 -5.51 -3.76 -530.675795 2 1 iter: 17 22:06:03 -5.79 -3.89 -530.676615 2 1 iter: 18 22:07:03 -6.10 -4.09 -530.676361 2 1 iter: 19 22:08:03 -6.29 -4.11 -530.676454 2 1 iter: 20 22:09:03 -6.29 -4.13 -530.676387 2 1 iter: 21 22:10:03 -6.43 -4.29 -530.676923 2 1 iter: 22 22:11:03 -6.74 -4.19 -530.676575 2 1 iter: 23 22:12:03 -7.01 -4.54 -530.676635 2 1 iter: 24 22:13:03 -7.21 -4.62 -530.676819 2 1 iter: 25 22:14:03 -7.38 -4.37 -530.676580 2 1 iter: 26 22:15:03 -7.61 -4.62 -530.676620 2 1 Converged after 26 iterations. Dipole moment: (-60.001747, -44.527907, -0.248104) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.059971 Potential: -572.180008 External: +0.000000 XC: -388.274121 Entropy (-ST): -1.786504 Local: +23.610791 -------------------------- Free energy: -531.569872 Extrapolated: -530.676620 Dipole-layer corrected work functions: 5.683841, 6.436566 eV Fermi level: -6.06020 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13247 0.44880 0 339 -6.09971 0.39834 0 340 -6.09751 0.39480 0 341 -5.98000 0.20639 1 338 -6.12045 0.43081 1 339 -6.09631 0.39287 1 340 -6.06771 0.34584 1 341 -6.04255 0.30398 Gap: 0.025 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.02030 -0.31395 1 O -0.00011 0.00885 0.51593 2 O -0.46465 0.00348 -0.66139 3 O 0.46464 0.00350 -0.66145 4 O -0.00074 0.24207 -0.28900 5 O -0.00115 0.00835 0.48487 6 O -0.09250 -0.03453 0.03231 7 O 0.09253 -0.03479 0.03239 8 O 0.00267 -0.03131 0.04301 9 O -0.00135 0.16142 0.15764 10 O 0.00246 -0.00911 0.03618 11 O -0.00316 -0.00787 0.03211 12 O -0.00457 0.08785 0.20815 13 O -0.04973 -0.01502 0.06805 14 O -0.00003 0.00905 -0.34261 15 O -0.00005 -0.02519 0.52435 16 O -0.45445 -0.00346 -0.66222 17 O 0.45449 -0.00351 -0.66227 18 O -0.00246 -0.07879 -0.11162 19 O -0.00140 -0.03333 0.44387 20 O -0.07621 0.01038 -0.02097 21 O 0.07619 0.01027 -0.02128 22 O 0.00400 0.01329 0.05835 23 O -0.00265 -0.04727 0.02781 24 O -0.06900 -0.07302 -0.04067 25 O 0.06986 -0.07257 -0.04614 26 O -0.00287 -0.05181 0.09227 27 O 0.03150 -0.09116 -0.29039 28 O -0.00856 -0.10581 -0.31886 29 O -0.00003 0.00751 -0.32289 30 O 0.00006 -0.03365 0.55389 31 O -0.45797 0.00018 -0.65634 32 O 0.45796 0.00019 -0.65636 33 O 0.00227 -0.09455 0.01937 34 O -0.00114 -0.00973 0.47331 35 O -0.03842 0.02493 -0.07631 36 O 0.03837 0.02526 -0.07626 37 O 0.00191 0.01318 0.05282 38 O -0.00123 -0.01648 -0.64778 39 O -0.10901 -0.03215 0.02385 40 O 0.10759 -0.03353 0.02294 41 O -0.00405 -0.00850 0.16124 42 O -0.02128 0.05953 -0.25209 43 O 0.01955 0.06359 -0.25413 44 O 0.00001 0.04082 1.42092 45 O 0.00014 -0.02206 1.43173 46 O -0.00003 -0.00906 1.41537 47 Ru -0.00004 -0.00356 1.62477 48 Ru -0.00005 -0.03101 -2.36525 49 Ru 0.00030 0.01357 -0.27076 50 Ru 0.00023 -0.03927 -0.35436 51 Ru -0.00076 -0.08953 0.01430 52 Ru -0.00153 0.01227 0.28264 53 Ru 0.00082 -0.03386 -0.21435 54 Ru 0.00082 -0.07574 -0.11089 55 Ru -0.00002 0.00858 1.63590 56 Ru -0.00018 0.05321 -2.39055 57 Ru 0.00048 0.03278 0.35109 58 Ru 0.00033 0.04947 -0.36785 59 Ru 0.00017 -0.02728 0.03029 60 Ru -0.00020 0.05649 0.01886 61 Ru 0.00261 -0.01567 -0.26936 62 Ru -0.00029 0.03653 -0.10667 63 Ru -0.00002 -0.00481 1.63394 64 Ru 0.00008 -0.00854 -2.37534 65 Ru -0.00027 -0.00891 0.46978 66 Ru 0.00024 -0.01992 -0.29718 67 Ru -0.00010 0.04057 0.18426 68 Ru -0.00093 -0.04078 -0.15477 69 O -0.00672 0.03776 0.32953 70 O 0.00102 0.01483 0.41634 71 O 0.05015 -0.02265 0.06898 72 Ru -0.00278 0.02394 0.79257 73 Ti -0.00082 0.30725 -0.21756 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OOi O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.197912 -0.032444 20.170572 ( 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 -0.001103 -0.044618 23.387532 ( 0.0000, 0.0000, 0.0000) 9 O 3.197722 -0.076540 22.792705 ( 0.0000, 0.0000, 0.0000) 10 O 1.256875 1.537509 21.425443 ( 0.0000, 0.0000, 0.0000) 11 O 5.137767 1.537732 21.426216 ( 0.0000, 0.0000, 0.0000) 12 O 0.000346 0.025682 25.768722 ( 0.0000, 0.0000, 0.0000) 13 O 4.429516 1.559558 24.603775 ( 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 3.111337 20.197086 ( 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 -0.000402 3.131389 23.367144 ( 0.0000, 0.0000, 0.0000) 23 O 3.195875 3.136603 22.723195 ( 0.0000, 0.0000, 0.0000) 24 O 1.247866 4.679024 21.426687 ( 0.0000, 0.0000, 0.0000) 25 O 5.146787 4.679043 21.427316 ( 0.0000, 0.0000, 0.0000) 26 O 0.000067 3.084039 25.927546 ( 0.0000, 0.0000, 0.0000) 27 O 4.410605 4.660486 24.759950 ( 0.0000, 0.0000, 0.0000) 28 O 1.983475 4.662828 24.762405 ( 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 3.197382 6.240526 20.171350 ( 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 -0.000647 6.240435 23.404485 ( 0.0000, 0.0000, 0.0000) 38 O 3.196787 6.209041 22.700013 ( 0.0000, 0.0000, 0.0000) 39 O 1.238618 7.753213 21.415218 ( 0.0000, 0.0000, 0.0000) 40 O 5.156117 7.753023 21.415506 ( 0.0000, 0.0000, 0.0000) 41 O -0.000721 6.193082 25.810191 ( 0.0000, 0.0000, 0.0000) 42 O 4.406059 7.747376 24.785005 ( 0.0000, 0.0000, 0.0000) 43 O 1.988977 7.747582 24.785760 ( 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 -0.000409 0.002123 21.437860 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197259 1.550751 21.466296 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197218 0.004834 24.923055 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000521 1.596451 24.680957 ( 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 -0.000350 3.109043 21.417651 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197209 4.663387 21.451508 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196644 3.091494 24.903033 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000548 4.597956 24.770143 ( 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 -0.000318 6.212788 21.435584 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000255 7.770745 24.751927 ( 0.0000, 0.0000, 0.0000) 69 O 3.190834 2.970518 26.593280 ( 0.0000, 0.0000, 0.0000) 70 O 3.198281 0.158277 26.609577 ( 0.0000, 0.0000, 0.0000) 71 O 1.964858 1.558437 24.602659 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197361 6.204448 24.556237 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197511 7.908651 21.451861 ( 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 22:17:20 -2.20 +inf -531.903833 3 1 iter: 2 22:18:20 -1.27 -2.03 -652.071221 35 1 iter: 3 22:19:16 -1.51 -1.15 -532.220925 36 1 iter: 4 22:20:12 -2.01 -2.08 -530.918588 4 1 iter: 5 22:21:12 -2.54 -2.50 -530.761597 3 1 iter: 6 22:22:12 -2.99 -2.86 -530.751612 3 1 iter: 7 22:23:12 -3.16 -2.89 -530.718510 3 1 iter: 8 22:24:12 -3.82 -2.93 -530.728383 3 1 iter: 9 22:25:12 -4.00 -3.03 -530.712005 3 1 iter: 10 22:26:12 -4.31 -3.23 -530.725539 3 1 iter: 11 22:27:12 -4.65 -3.05 -530.724310 3 1 iter: 12 22:28:12 -4.80 -3.07 -530.716234 3 1 iter: 13 22:29:12 -4.90 -3.32 -530.710925 3 1 iter: 14 22:30:12 -5.22 -3.61 -530.709993 2 1 iter: 15 22:31:12 -5.62 -3.92 -530.710121 2 1 iter: 16 22:32:12 -5.64 -3.91 -530.709504 2 1 iter: 17 22:33:12 -6.16 -4.12 -530.710526 2 1 iter: 18 22:34:12 -6.19 -3.89 -530.709429 2 1 iter: 19 22:35:12 -6.44 -4.08 -530.709245 2 1 iter: 20 22:36:12 -6.60 -3.96 -530.709923 2 1 iter: 21 22:37:12 -6.64 -4.10 -530.709698 2 1 iter: 22 22:38:12 -7.03 -4.55 -530.709890 2 1 iter: 23 22:39:12 -7.49 -4.79 -530.709902 2 1 Converged after 23 iterations. Dipole moment: (-59.993824, -44.026134, -0.248848) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +405.503817 Potential: -570.932861 External: +0.000000 XC: -388.025902 Entropy (-ST): -1.784483 Local: +23.637285 -------------------------- Free energy: -531.602144 Extrapolated: -530.709902 Dipole-layer corrected work functions: 5.683856, 6.438838 eV Fermi level: -6.06135 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.13586 0.45208 0 339 -6.09977 0.39659 0 340 -6.09684 0.39188 0 341 -5.98061 0.20563 1 338 -6.12170 0.43098 1 339 -6.10025 0.39736 1 340 -6.06964 0.34715 1 341 -6.04325 0.30325 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.01943 -0.31427 1 O -0.00014 0.00551 0.50671 2 O -0.46502 0.00358 -0.66244 3 O 0.46500 0.00360 -0.66250 4 O -0.00134 0.34891 -0.32287 5 O -0.00110 -0.00391 0.49653 6 O -0.09263 -0.03541 0.03198 7 O 0.09267 -0.03570 0.03214 8 O 0.00222 -0.02210 0.01309 9 O -0.00171 0.23115 0.14046 10 O 0.01324 -0.01141 0.05133 11 O -0.01541 -0.01080 0.04849 12 O -0.00483 0.08855 0.19591 13 O -0.04146 -0.00658 0.07245 14 O -0.00003 0.00847 -0.34151 15 O -0.00004 -0.02254 0.52641 16 O -0.45422 -0.00412 -0.66286 17 O 0.45427 -0.00417 -0.66289 18 O -0.00254 -0.07840 -0.10140 19 O -0.00125 -0.04012 0.45161 20 O -0.07858 0.01363 -0.01441 21 O 0.07852 0.01344 -0.01482 22 O 0.00334 -0.01424 0.01414 23 O -0.00193 -0.08118 0.04433 24 O -0.03714 -0.06855 -0.04639 25 O 0.03760 -0.06910 -0.05044 26 O -0.00264 -0.07578 0.11412 27 O -0.04124 -0.00373 -0.18048 28 O 0.03925 -0.01474 -0.20212 29 O -0.00002 0.00582 -0.32248 30 O 0.00008 -0.02891 0.55528 31 O -0.45836 0.00038 -0.65708 32 O 0.45834 0.00040 -0.65709 33 O 0.00223 -0.09347 -0.16862 34 O -0.00109 -0.00362 0.49166 35 O -0.04282 0.02005 -0.06863 36 O 0.04275 0.02050 -0.06859 37 O 0.00127 0.01431 0.02628 38 O 0.00055 -0.02775 -0.06109 39 O -0.12190 0.02067 0.01160 40 O 0.12107 0.01985 0.01124 41 O -0.00456 -0.00419 0.13162 42 O -0.06178 -0.01332 -0.18477 43 O 0.06040 -0.01188 -0.18809 44 O 0.00001 0.04001 1.42217 45 O 0.00014 -0.02263 1.43017 46 O -0.00003 -0.00782 1.41106 47 Ru -0.00004 -0.00273 1.62513 48 Ru -0.00005 -0.02997 -2.37109 49 Ru 0.00036 0.04418 -0.37091 50 Ru 0.00019 -0.03489 -0.34852 51 Ru -0.00093 -0.03972 0.01477 52 Ru -0.00110 -0.02771 0.19562 53 Ru 0.00044 0.06924 -0.16329 54 Ru 0.00169 -0.06306 -0.06527 55 Ru -0.00001 0.00811 1.63551 56 Ru -0.00021 0.05025 -2.39015 57 Ru 0.00045 0.01274 0.35759 58 Ru 0.00033 0.05341 -0.35959 59 Ru 0.00019 -0.03646 0.02849 60 Ru -0.00021 0.11912 0.03339 61 Ru 0.00510 -0.10246 -0.21515 62 Ru 0.00201 0.04812 -0.18074 63 Ru -0.00002 -0.00499 1.63458 64 Ru 0.00008 -0.00851 -2.37070 65 Ru -0.00032 -0.01306 0.54870 66 Ru 0.00024 -0.02647 -0.29309 67 Ru -0.00019 -0.02680 0.18722 68 Ru -0.00148 -0.05746 -0.20586 69 O -0.00324 0.06922 0.23446 70 O 0.00131 -0.03306 0.29182 71 O 0.04177 -0.01363 0.07527 72 Ru 0.00093 -0.00063 0.17948 73 Ti -0.00058 0.16005 -0.01906 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru O Ru OOi O Ru O 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 3.197908 -0.025654 20.163132 ( 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 -0.001077 -0.045918 23.388737 ( 0.0000, 0.0000, 0.0000) 9 O 3.197723 -0.072914 22.797727 ( 0.0000, 0.0000, 0.0000) 10 O 1.256889 1.537057 21.426917 ( 0.0000, 0.0000, 0.0000) 11 O 5.137749 1.537331 21.427588 ( 0.0000, 0.0000, 0.0000) 12 O 0.000242 0.027325 25.772716 ( 0.0000, 0.0000, 0.0000) 13 O 4.428698 1.558767 24.605817 ( 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 3.197696 3.109502 20.194662 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000320 3.131637 23.368552 ( 0.0000, 0.0000, 0.0000) 23 O 3.195808 3.135932 22.724313 ( 0.0000, 0.0000, 0.0000) 24 O 1.245910 4.677246 21.426093 ( 0.0000, 0.0000, 0.0000) 25 O 5.148740 4.677292 21.426583 ( 0.0000, 0.0000, 0.0000) 26 O 0.000021 3.082782 25.928143 ( 0.0000, 0.0000, 0.0000) 27 O 4.411371 4.657467 24.751922 ( 0.0000, 0.0000, 0.0000) 28 O 1.982748 4.659492 24.753767 ( 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 3.197380 6.239159 20.173994 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000630 6.240454 23.406655 ( 0.0000, 0.0000, 0.0000) 38 O 3.196823 6.209149 22.689287 ( 0.0000, 0.0000, 0.0000) 39 O 1.237455 7.752044 21.416265 ( 0.0000, 0.0000, 0.0000) 40 O 5.157203 7.751799 21.416512 ( 0.0000, 0.0000, 0.0000) 41 O -0.000805 6.193111 25.814286 ( 0.0000, 0.0000, 0.0000) 42 O 4.406587 7.749808 24.777110 ( 0.0000, 0.0000, 0.0000) 43 O 1.988405 7.750091 24.777733 ( 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 -0.000429 -0.000058 21.438061 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197238 1.551547 21.473301 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197234 0.004422 24.926307 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000526 1.594470 24.679315 ( 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 -0.000336 3.108052 21.418375 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197192 4.663554 21.451235 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196675 3.090614 24.902888 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000506 4.597569 24.770038 ( 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 -0.000325 6.213172 21.439939 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000282 7.770915 24.751204 ( 0.0000, 0.0000, 0.0000) 69 O 3.190688 2.973130 26.597138 ( 0.0000, 0.0000, 0.0000) 70 O 3.198338 0.157227 26.616615 ( 0.0000, 0.0000, 0.0000) 71 O 1.965646 1.557453 24.604735 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197352 6.204528 24.559647 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197491 7.920911 21.444691 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:41:29 -2.51 +inf -531.709266 3 1 iter: 2 22:42:29 -1.37 -2.06 -636.289955 35 1 iter: 3 22:43:29 -1.60 -1.19 -531.893805 35 1 iter: 4 22:44:29 -2.20 -2.13 -530.911664 4 1 iter: 5 22:45:29 -2.72 -2.53 -530.767907 3 1 iter: 6 22:46:28 -3.25 -2.97 -530.759315 3 1 iter: 7 22:47:22 -3.45 -2.99 -530.731474 3 1 iter: 8 22:48:22 -4.20 -3.10 -530.744437 3 1 iter: 9 22:49:22 -4.34 -3.09 -530.730334 3 1 iter: 10 22:50:22 -4.71 -3.50 -530.739355 3 1 iter: 11 22:51:22 -5.00 -3.17 -530.736973 3 1 iter: 12 22:52:23 -5.10 -3.22 -530.733709 3 1 iter: 13 22:53:22 -5.23 -3.42 -530.729502 3 1 iter: 14 22:54:23 -5.47 -3.79 -530.728787 2 1 iter: 15 22:55:22 -5.94 -4.08 -530.729387 2 1 iter: 16 22:56:23 -5.86 -3.91 -530.728254 2 1 iter: 17 22:57:22 -6.33 -4.00 -530.728813 2 1 iter: 18 22:58:22 -6.54 -4.32 -530.729313 2 1 iter: 19 22:59:22 -6.59 -4.05 -530.728538 2 1 iter: 20 23:00:22 -6.83 -4.20 -530.728906 2 1 iter: 21 23:01:22 -7.28 -4.66 -530.728806 2 1 iter: 22 23:02:22 -7.51 -4.78 -530.728905 2 1 Converged after 22 iterations. Dipole moment: (-59.985461, -44.725360, -0.255115) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.670623 Potential: -569.435439 External: +0.000000 XC: -387.731311 Entropy (-ST): -1.782558 Local: +23.658501 -------------------------- Free energy: -531.620184 Extrapolated: -530.728905 Dipole-layer corrected work functions: 5.683561, 6.457557 eV Fermi level: -6.07056 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.14631 0.45388 0 339 -6.11049 0.39901 0 340 -6.10475 0.38977 0 341 -5.98980 0.20561 1 338 -6.13095 0.43103 1 339 -6.11084 0.39958 1 340 -6.07946 0.34816 1 341 -6.05180 0.30215 Gap: 0.028 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.01948 -0.31468 1 O -0.00016 0.00446 0.49912 2 O -0.46515 0.00355 -0.66198 3 O 0.46513 0.00359 -0.66203 4 O -0.00216 0.27172 -0.16968 5 O -0.00113 -0.01135 0.50087 6 O -0.08843 -0.03207 0.02043 7 O 0.08844 -0.03240 0.02055 8 O 0.00157 -0.01150 -0.00683 9 O -0.00144 0.21866 0.08902 10 O 0.01614 -0.01171 0.06109 11 O -0.01946 -0.01138 0.06054 12 O -0.00437 0.04143 0.11774 13 O -0.01641 -0.00518 0.06412 14 O -0.00004 0.00754 -0.34132 15 O 0.00000 -0.02096 0.52693 16 O -0.45429 -0.00451 -0.66214 17 O 0.45434 -0.00455 -0.66218 18 O -0.00186 -0.04818 -0.04017 19 O -0.00114 -0.04906 0.45272 20 O -0.07841 0.01384 -0.01422 21 O 0.07831 0.01369 -0.01470 22 O 0.00224 -0.03853 -0.02541 23 O -0.00078 -0.07632 0.05137 24 O -0.00520 -0.05420 -0.03048 25 O 0.00515 -0.05528 -0.03294 26 O -0.00251 -0.06480 0.07690 27 O -0.06159 0.03585 -0.11070 28 O 0.06105 0.03154 -0.12207 29 O -0.00002 0.00464 -0.32204 30 O 0.00008 -0.02680 0.55539 31 O -0.45841 0.00045 -0.65641 32 O 0.45838 0.00047 -0.65642 33 O 0.00193 -0.05734 -0.22102 34 O -0.00099 0.00005 0.51215 35 O -0.04398 0.01723 -0.06423 36 O 0.04390 0.01769 -0.06418 37 O 0.00077 0.00397 0.00916 38 O 0.00370 0.01978 0.18464 39 O -0.06057 0.04169 0.00601 40 O 0.06036 0.04198 0.00571 41 O -0.00488 -0.00422 0.06723 42 O -0.06557 -0.03440 -0.12764 43 O 0.06482 -0.03253 -0.13217 44 O 0.00002 0.03906 1.42262 45 O 0.00015 -0.02242 1.42939 46 O -0.00003 -0.00832 1.40731 47 Ru -0.00004 -0.00236 1.62831 48 Ru -0.00007 -0.03083 -2.37712 49 Ru 0.00039 0.07332 -0.46185 50 Ru 0.00021 -0.03065 -0.34406 51 Ru -0.00105 0.02335 0.00899 52 Ru -0.00084 -0.03296 0.06846 53 Ru -0.00024 0.09330 -0.02729 54 Ru 0.00219 -0.03155 0.00648 55 Ru -0.00001 0.00785 1.63808 56 Ru -0.00024 0.05000 -2.39206 57 Ru 0.00034 -0.00205 0.36229 58 Ru 0.00033 0.06008 -0.34982 59 Ru -0.00006 -0.04087 0.01562 60 Ru -0.00027 0.10075 0.01254 61 Ru 0.00315 -0.10906 -0.07330 62 Ru 0.00166 0.02613 -0.14609 63 Ru -0.00002 -0.00496 1.63754 64 Ru 0.00009 -0.00853 -2.37140 65 Ru -0.00029 -0.01918 0.57300 66 Ru 0.00027 -0.03458 -0.28887 67 Ru -0.00027 -0.07115 0.12801 68 Ru -0.00127 -0.03596 -0.13157 69 O -0.00001 0.09439 0.07869 70 O 0.00163 -0.06021 0.13226 71 O 0.01716 -0.01147 0.06738 72 Ru 0.00050 -0.01106 -0.14176 73 Ti -0.00017 0.15163 0.04682 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru 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 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 3.197870 -0.015776 20.154505 ( 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 -0.001049 -0.047521 23.389886 ( 0.0000, 0.0000, 0.0000) 9 O 3.197718 -0.066460 22.804289 ( 0.0000, 0.0000, 0.0000) 10 O 1.257144 1.536345 21.429523 ( 0.0000, 0.0000, 0.0000) 11 O 5.137442 1.536681 21.430095 ( 0.0000, 0.0000, 0.0000) 12 O 0.000084 0.029088 25.777829 ( 0.0000, 0.0000, 0.0000) 13 O 4.427838 1.557737 24.608925 ( 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 3.197615 3.107181 20.192228 ( 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 3.131183 23.369531 ( 0.0000, 0.0000, 0.0000) 23 O 3.195733 3.134424 22.726324 ( 0.0000, 0.0000, 0.0000) 24 O 1.243955 4.674741 21.425320 ( 0.0000, 0.0000, 0.0000) 25 O 5.150684 4.674801 21.425641 ( 0.0000, 0.0000, 0.0000) 26 O -0.000053 3.080726 25.929177 ( 0.0000, 0.0000, 0.0000) 27 O 4.411260 4.654674 24.741690 ( 0.0000, 0.0000, 0.0000) 28 O 1.982956 4.656382 24.742850 ( 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 3.197395 6.237458 20.174217 ( 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 -0.000616 6.240366 23.409230 ( 0.0000, 0.0000, 0.0000) 38 O 3.196918 6.210210 22.681644 ( 0.0000, 0.0000, 0.0000) 39 O 1.236269 7.751206 21.417566 ( 0.0000, 0.0000, 0.0000) 40 O 5.158301 7.750913 21.417761 ( 0.0000, 0.0000, 0.0000) 41 O -0.000958 6.193112 25.819381 ( 0.0000, 0.0000, 0.0000) 42 O 4.406406 7.752138 24.766833 ( 0.0000, 0.0000, 0.0000) 43 O 1.988541 7.752544 24.767216 ( 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 -0.000467 -0.001617 21.438397 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197214 1.552099 21.480866 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197240 0.005247 24.931683 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000508 1.592092 24.678245 ( 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 -0.000321 3.106348 21.419296 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197167 4.664683 21.450775 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196713 3.088219 24.903569 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000454 4.597231 24.768983 ( 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 -0.000340 6.212258 21.445840 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000327 7.770932 24.750166 ( 0.0000, 0.0000, 0.0000) 69 O 3.190558 2.977720 26.601153 ( 0.0000, 0.0000, 0.0000) 70 O 3.198434 0.154993 26.625252 ( 0.0000, 0.0000, 0.0000) 71 O 1.966477 1.556128 24.607919 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197328 6.204359 24.555415 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197469 7.938302 21.437098 ( 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 23:04:38 -2.35 +inf -531.546345 3 1 iter: 2 23:05:33 -1.45 -2.11 -619.388504 4 1 iter: 3 23:06:31 -1.65 -1.23 -531.513474 37 1 iter: 4 23:07:31 -2.27 -2.22 -530.903238 4 1 iter: 5 23:08:31 -2.78 -2.55 -530.778379 3 1 iter: 6 23:09:31 -3.28 -2.94 -530.766370 3 1 iter: 7 23:10:31 -3.53 -3.06 -530.745410 3 1 iter: 8 23:11:32 -4.22 -3.22 -530.764116 3 1 iter: 9 23:12:32 -4.39 -3.02 -530.747377 3 1 iter: 10 23:13:32 -4.72 -3.45 -530.754484 3 1 iter: 11 23:14:32 -4.95 -3.18 -530.753726 3 1 iter: 12 23:15:31 -5.08 -3.17 -530.749256 3 1 iter: 13 23:16:32 -5.18 -3.40 -530.744651 3 1 iter: 14 23:17:32 -5.45 -3.92 -530.744123 2 1 iter: 15 23:18:32 -5.96 -3.99 -530.745282 2 1 iter: 16 23:19:31 -5.77 -3.85 -530.743553 2 1 iter: 17 23:20:31 -6.13 -3.76 -530.744353 2 1 iter: 18 23:21:31 -6.37 -4.22 -530.744821 2 1 iter: 19 23:22:31 -6.68 -4.12 -530.744550 2 1 iter: 20 23:23:30 -6.75 -4.33 -530.744249 2 1 iter: 21 23:24:25 -7.15 -4.49 -530.744506 2 1 iter: 22 23:25:25 -7.51 -4.72 -530.744358 2 1 Converged after 22 iterations. Dipole moment: (-59.968320, -45.995480, -0.261144) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.179046 Potential: -568.225336 External: +0.000000 XC: -387.489198 Entropy (-ST): -1.779889 Local: +23.681075 -------------------------- Free energy: -531.634303 Extrapolated: -530.744358 Dipole-layer corrected work functions: 5.683657, 6.475946 eV Fermi level: -6.07980 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.15661 0.45541 0 339 -6.12240 0.40328 0 340 -6.11273 0.38773 0 341 -5.99876 0.20521 1 338 -6.14056 0.43159 1 339 -6.12030 0.39993 1 340 -6.08923 0.34903 1 341 -6.06019 0.30076 Gap: 0.029 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.02031 -0.31524 1 O -0.00015 0.00278 0.49021 2 O -0.46565 0.00351 -0.66230 3 O 0.46563 0.00355 -0.66235 4 O -0.00176 0.23226 -0.01830 5 O -0.00122 -0.01533 0.50781 6 O -0.08190 -0.02724 0.00512 7 O 0.08187 -0.02760 0.00513 8 O 0.00090 -0.00047 -0.01770 9 O -0.00106 0.15145 0.00244 10 O 0.02129 -0.00637 0.06465 11 O -0.02565 -0.00619 0.06696 12 O -0.00359 -0.01458 0.02557 13 O 0.00693 -0.00517 0.05222 14 O -0.00005 0.00665 -0.34213 15 O 0.00004 -0.01965 0.52870 16 O -0.45454 -0.00479 -0.66215 17 O 0.45459 -0.00483 -0.66218 18 O -0.00110 -0.00567 0.03531 19 O -0.00102 -0.06123 0.45517 20 O -0.07751 0.01206 -0.01734 21 O 0.07737 0.01198 -0.01788 22 O 0.00102 -0.05867 -0.05378 23 O 0.00101 -0.05640 0.05208 24 O 0.02364 -0.03835 -0.00683 25 O -0.02343 -0.03996 -0.00780 26 O -0.00221 -0.03334 0.02316 27 O -0.02157 0.04619 -0.10919 28 O 0.01663 0.04925 -0.11649 29 O -0.00002 0.00355 -0.32112 30 O 0.00006 -0.02540 0.55527 31 O -0.45858 0.00042 -0.65649 32 O 0.45855 0.00045 -0.65650 33 O 0.00145 -0.01244 -0.21296 34 O -0.00090 0.00039 0.53818 35 O -0.04544 0.01727 -0.05966 36 O 0.04535 0.01770 -0.05963 37 O 0.00026 -0.01246 -0.00610 38 O 0.00034 0.04267 0.26211 39 O 0.01812 0.05013 0.00193 40 O -0.01771 0.05147 0.00162 41 O -0.00475 -0.00570 -0.00287 42 O -0.05806 -0.05606 -0.02547 43 O 0.05669 -0.05488 -0.02896 44 O 0.00002 0.03833 1.42407 45 O 0.00016 -0.02276 1.42997 46 O -0.00002 -0.00917 1.40462 47 Ru -0.00004 -0.00237 1.63094 48 Ru -0.00011 -0.03195 -2.38409 49 Ru 0.00037 0.10781 -0.57676 50 Ru 0.00025 -0.02563 -0.34029 51 Ru -0.00102 0.06017 0.00444 52 Ru -0.00100 -0.00954 -0.05277 53 Ru -0.00048 0.06486 0.06429 54 Ru 0.00222 0.00774 0.07353 55 Ru -0.00000 0.00802 1.64028 56 Ru -0.00026 0.05047 -2.39580 57 Ru 0.00021 -0.01596 0.36952 58 Ru 0.00033 0.07028 -0.33812 59 Ru -0.00053 -0.03646 -0.00093 60 Ru -0.00022 0.06331 -0.02231 61 Ru 0.00180 -0.06191 0.01570 62 Ru 0.00147 0.00085 -0.09701 63 Ru -0.00002 -0.00501 1.63979 64 Ru 0.00008 -0.00836 -2.37443 65 Ru -0.00022 -0.02688 0.59177 66 Ru 0.00031 -0.04650 -0.28267 67 Ru -0.00037 -0.08007 0.03870 68 Ru -0.00099 -0.01635 -0.04558 69 O 0.00464 0.08610 -0.04836 70 O 0.00181 -0.06086 -0.00333 71 O -0.00745 -0.01041 0.05258 72 Ru 0.00110 -0.01127 -0.25531 73 Ti -0.00025 0.08857 0.11842 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru 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 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 3.197809 -0.004456 20.148454 ( 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 -0.001000 -0.048511 23.390308 ( 0.0000, 0.0000, 0.0000) 9 O 3.197686 -0.059193 22.808291 ( 0.0000, 0.0000, 0.0000) 10 O 1.257725 1.535806 21.432476 ( 0.0000, 0.0000, 0.0000) 11 O 5.136736 1.536188 21.433030 ( 0.0000, 0.0000, 0.0000) 12 O -0.000099 0.029953 25.781655 ( 0.0000, 0.0000, 0.0000) 13 O 4.427463 1.556988 24.611974 ( 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 3.197533 3.105582 20.191281 ( 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 -0.000126 3.129700 23.369066 ( 0.0000, 0.0000, 0.0000) 23 O 3.195706 3.132313 22.728627 ( 0.0000, 0.0000, 0.0000) 24 O 1.243139 4.672279 21.424642 ( 0.0000, 0.0000, 0.0000) 25 O 5.151499 4.672313 21.424827 ( 0.0000, 0.0000, 0.0000) 26 O -0.000153 3.078755 25.930353 ( 0.0000, 0.0000, 0.0000) 27 O 4.411130 4.653525 24.732704 ( 0.0000, 0.0000, 0.0000) 28 O 1.983077 4.655094 24.733246 ( 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 3.197445 6.236061 20.170275 ( 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 -0.000594 6.240051 23.410694 ( 0.0000, 0.0000, 0.0000) 38 O 3.196963 6.211770 22.681374 ( 0.0000, 0.0000, 0.0000) 39 O 1.235829 7.751730 21.418429 ( 0.0000, 0.0000, 0.0000) 40 O 5.158695 7.751433 21.418582 ( 0.0000, 0.0000, 0.0000) 41 O -0.001154 6.192963 25.822452 ( 0.0000, 0.0000, 0.0000) 42 O 4.405341 7.752717 24.759786 ( 0.0000, 0.0000, 0.0000) 43 O 1.989549 7.753226 24.759942 ( 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 -0.000512 -0.001504 21.438647 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197172 1.552331 21.484760 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197236 0.006802 24.935735 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000449 1.590768 24.679002 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000324 3.104532 21.419828 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197147 4.666603 21.450086 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196781 3.085722 24.903723 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000386 4.596923 24.766169 ( 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 -0.000356 6.210214 21.450356 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000375 7.770661 24.748369 ( 0.0000, 0.0000, 0.0000) 69 O 3.190572 2.982222 26.602986 ( 0.0000, 0.0000, 0.0000) 70 O 3.198528 0.152471 26.630869 ( 0.0000, 0.0000, 0.0000) 71 O 1.966826 1.555080 24.611018 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197333 6.204007 24.549633 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197448 7.950606 21.434695 ( 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 23:27:41 -2.60 +inf -530.765543 3 1 iter: 2 23:28:41 -3.00 -2.90 -532.009117 3 1 iter: 3 23:29:41 -3.16 -2.08 -531.017326 3 1 iter: 4 23:30:42 -3.81 -2.36 -530.768030 3 1 iter: 5 23:31:42 -4.55 -2.97 -530.758881 3 1 iter: 6 23:32:42 -4.95 -3.48 -530.755395 2 1 iter: 7 23:33:42 -5.08 -3.49 -530.755367 3 1 iter: 8 23:34:42 -5.08 -3.65 -530.757979 3 1 iter: 9 23:35:42 -5.39 -3.47 -530.756227 2 1 iter: 10 23:36:42 -5.64 -3.64 -530.754880 3 1 iter: 11 23:37:42 -5.46 -3.61 -530.755837 3 1 iter: 12 23:38:42 -5.44 -3.87 -530.753949 3 1 iter: 13 23:39:42 -5.96 -3.77 -530.754210 2 1 iter: 14 23:40:42 -6.42 -3.80 -530.754586 2 1 iter: 15 23:41:42 -6.61 -4.18 -530.754374 2 1 iter: 16 23:42:42 -6.78 -3.94 -530.754417 2 1 iter: 17 23:43:37 -6.80 -4.16 -530.754780 2 1 iter: 18 23:44:35 -7.15 -4.30 -530.754573 2 1 iter: 19 23:45:35 -7.20 -4.20 -530.754582 2 1 iter: 20 23:46:35 -7.09 -4.15 -530.755099 2 1 iter: 21 23:47:35 -7.17 -4.35 -530.754879 2 1 iter: 22 23:48:35 -7.15 -4.50 -530.754917 2 1 iter: 23 23:49:35 -7.40 -4.54 -530.755038 2 1 Converged after 23 iterations. Dipole moment: (-59.948269, -47.592157, -0.265733) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.433489 Potential: -567.625748 External: +0.000000 XC: -387.370338 Entropy (-ST): -1.776744 Local: +23.695931 -------------------------- Free energy: -531.643410 Extrapolated: -530.755038 Dipole-layer corrected work functions: 5.683247, 6.489459 eV Fermi level: -6.08635 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16381 0.45634 0 339 -6.13089 0.40636 0 340 -6.11917 0.38754 0 341 -6.00538 0.20530 1 338 -6.14748 0.43216 1 339 -6.12598 0.39853 1 340 -6.09614 0.34964 1 341 -6.06638 0.30016 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.02207 -0.31766 1 O -0.00012 0.00254 0.48568 2 O -0.46558 0.00348 -0.66136 3 O 0.46559 0.00349 -0.66140 4 O -0.00123 0.09968 0.11772 5 O -0.00136 -0.01179 0.51350 6 O -0.07559 -0.02098 -0.00789 7 O 0.07551 -0.02137 -0.00803 8 O -0.00007 0.01320 -0.01598 9 O -0.00061 0.03214 -0.04986 10 O 0.02190 0.00350 0.05248 11 O -0.02481 0.00417 0.05499 12 O -0.00208 -0.05960 -0.04216 13 O 0.01929 -0.00527 0.04125 14 O -0.00005 0.00637 -0.34571 15 O 0.00008 -0.01965 0.52814 16 O -0.45432 -0.00501 -0.66104 17 O 0.45437 -0.00507 -0.66106 18 O -0.00022 0.03657 0.07756 19 O -0.00100 -0.07135 0.45682 20 O -0.07587 0.00797 -0.02148 21 O 0.07571 0.00799 -0.02203 22 O -0.00008 -0.06706 -0.05148 23 O 0.00294 -0.01746 0.02732 24 O 0.03413 -0.02057 0.01165 25 O -0.03387 -0.02228 0.01221 26 O -0.00172 0.01874 -0.02063 27 O -0.00100 0.03805 -0.06153 28 O -0.00494 0.04102 -0.06769 29 O -0.00003 0.00347 -0.32182 30 O 0.00002 -0.02588 0.55455 31 O -0.45793 0.00048 -0.65544 32 O 0.45791 0.00050 -0.65544 33 O 0.00074 0.02160 -0.11782 34 O -0.00085 -0.00323 0.55984 35 O -0.04415 0.02118 -0.05781 36 O 0.04405 0.02154 -0.05780 37 O -0.00047 -0.02123 -0.01259 38 O 0.00042 0.05493 0.12838 39 O 0.07194 0.02925 -0.00024 40 O -0.07149 0.03070 -0.00044 41 O -0.00404 -0.00863 -0.06839 42 O -0.03849 -0.04342 0.04001 43 O 0.03719 -0.04300 0.03980 44 O 0.00002 0.03908 1.42820 45 O 0.00016 -0.02406 1.43438 46 O -0.00000 -0.01099 1.40677 47 Ru -0.00005 -0.00237 1.63147 48 Ru -0.00014 -0.03335 -2.38559 49 Ru 0.00032 0.13362 -0.64374 50 Ru 0.00033 -0.02303 -0.33853 51 Ru -0.00088 0.05495 0.00854 52 Ru -0.00135 0.03343 -0.10545 53 Ru -0.00065 0.00065 0.10678 54 Ru 0.00146 0.03164 0.10957 55 Ru -0.00000 0.00819 1.64085 56 Ru -0.00027 0.05242 -2.39642 57 Ru 0.00008 -0.02256 0.37832 58 Ru 0.00034 0.07994 -0.32971 59 Ru -0.00086 -0.02612 -0.00831 60 Ru -0.00013 0.01924 -0.04063 61 Ru -0.00029 0.01096 0.04461 62 Ru 0.00056 -0.02255 -0.03507 63 Ru -0.00003 -0.00508 1.63983 64 Ru 0.00008 -0.00852 -2.37580 65 Ru -0.00010 -0.03481 0.58334 66 Ru 0.00035 -0.05591 -0.27871 67 Ru -0.00032 -0.04502 -0.03665 68 Ru -0.00062 -0.00618 0.03719 69 O 0.00202 0.05459 -0.11777 70 O 0.00293 -0.06220 -0.06622 71 O -0.01987 -0.00887 0.03652 72 Ru 0.00058 -0.01520 -0.20635 73 Ti -0.00039 0.07322 0.12642 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197767 0.001269 20.148233 ( 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 -0.000990 -0.048632 23.390199 ( 0.0000, 0.0000, 0.0000) 9 O 3.197667 -0.056117 22.809007 ( 0.0000, 0.0000, 0.0000) 10 O 1.258347 1.535671 21.434432 ( 0.0000, 0.0000, 0.0000) 11 O 5.136025 1.536083 21.435019 ( 0.0000, 0.0000, 0.0000) 12 O -0.000196 0.029285 25.782506 ( 0.0000, 0.0000, 0.0000) 13 O 4.427574 1.556636 24.613832 ( 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 3.197504 3.105632 20.192274 ( 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 -0.000097 3.127989 23.368099 ( 0.0000, 0.0000, 0.0000) 23 O 3.195749 3.131253 22.729894 ( 0.0000, 0.0000, 0.0000) 24 O 1.243461 4.671056 21.424598 ( 0.0000, 0.0000, 0.0000) 25 O 5.151181 4.671051 21.424748 ( 0.0000, 0.0000, 0.0000) 26 O -0.000217 3.078393 25.930581 ( 0.0000, 0.0000, 0.0000) 27 O 4.410870 4.653847 24.728393 ( 0.0000, 0.0000, 0.0000) 28 O 1.983239 4.655412 24.728610 ( 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 3.197480 6.235891 20.166667 ( 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 -0.000598 6.239593 23.411006 ( 0.0000, 0.0000, 0.0000) 38 O 3.196970 6.213185 22.683310 ( 0.0000, 0.0000, 0.0000) 39 O 1.236771 7.752336 21.418733 ( 0.0000, 0.0000, 0.0000) 40 O 5.157745 7.752062 21.418870 ( 0.0000, 0.0000, 0.0000) 41 O -0.001292 6.192755 25.822576 ( 0.0000, 0.0000, 0.0000) 42 O 4.404141 7.752081 24.757940 ( 0.0000, 0.0000, 0.0000) 43 O 1.990710 7.752634 24.758012 ( 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 -0.000543 -0.000613 21.438977 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197136 1.552993 21.484487 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197223 0.007350 24.938311 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000405 1.590772 24.680987 ( 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 -0.000341 3.103442 21.419934 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197137 4.667848 21.449231 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196802 3.084975 24.903773 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000359 4.596642 24.764418 ( 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 -0.000368 6.208774 21.451453 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000404 7.770250 24.748231 ( 0.0000, 0.0000, 0.0000) 69 O 3.190603 2.984708 26.602409 ( 0.0000, 0.0000, 0.0000) 70 O 3.198618 0.150558 26.632663 ( 0.0000, 0.0000, 0.0000) 71 O 1.966692 1.554554 24.612802 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197338 6.203630 24.543160 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197433 7.956639 21.436040 ( 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 23:51:51 -3.10 +inf -530.770130 3 1 iter: 2 23:52:51 -3.11 -2.94 -532.735252 3 1 iter: 3 23:53:51 -3.26 -1.98 -530.775251 3 1 iter: 4 23:54:51 -4.10 -2.99 -530.766800 3 1 iter: 5 23:55:51 -4.95 -3.23 -530.764856 3 1 iter: 6 23:56:51 -5.08 -3.48 -530.760910 2 1 iter: 7 23:57:51 -5.53 -3.84 -530.761434 2 1 iter: 8 23:58:46 -5.51 -3.89 -530.761155 2 1 iter: 9 23:59:36 -5.67 -4.00 -530.760867 2 1 iter: 10 00:00:28 -5.77 -4.04 -530.760049 2 1 iter: 11 00:01:20 -6.00 -3.91 -530.762792 3 1 iter: 12 00:02:11 -6.06 -3.73 -530.760679 2 1 iter: 13 00:03:03 -6.24 -4.05 -530.760492 2 1 iter: 14 00:03:55 -6.83 -4.18 -530.760662 2 1 iter: 15 00:04:47 -7.28 -4.38 -530.760683 2 1 iter: 16 00:05:38 -7.57 -4.42 -530.760782 2 1 Converged after 16 iterations. Dipole moment: (-59.932422, -48.320477, -0.265133) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.836440 Potential: -567.974652 External: +0.000000 XC: -387.435289 Entropy (-ST): -1.775554 Local: +23.700496 -------------------------- Free energy: -531.648558 Extrapolated: -530.760782 Dipole-layer corrected work functions: 5.683419, 6.487809 eV Fermi level: -6.08561 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16280 0.45594 0 339 -6.13083 0.40744 0 340 -6.11869 0.38797 0 341 -6.00422 0.20471 1 338 -6.14695 0.43247 1 339 -6.12446 0.39727 1 340 -6.09545 0.34972 1 341 -6.06552 0.29996 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.02277 -0.31811 1 O -0.00010 0.00291 0.48522 2 O -0.46600 0.00332 -0.66093 3 O 0.46601 0.00334 -0.66097 4 O -0.00106 0.07374 0.08929 5 O -0.00152 -0.00661 0.51976 6 O -0.07351 -0.01764 -0.01339 7 O 0.07342 -0.01801 -0.01365 8 O -0.00056 0.00836 0.00184 9 O -0.00030 0.04276 -0.03860 10 O 0.01567 0.01468 0.04205 11 O -0.01814 0.01580 0.04422 12 O -0.00181 -0.05239 -0.03464 13 O 0.00914 -0.00884 0.06087 14 O -0.00005 0.00630 -0.34702 15 O 0.00009 -0.02046 0.52802 16 O -0.45462 -0.00509 -0.66067 17 O 0.45467 -0.00514 -0.66069 18 O -0.00019 0.03951 0.05032 19 O -0.00102 -0.07870 0.45811 20 O -0.07445 0.00373 -0.02715 21 O 0.07429 0.00384 -0.02768 22 O -0.00034 -0.06808 -0.03194 23 O 0.00389 -0.01925 0.01870 24 O 0.01839 -0.01283 0.00902 25 O -0.01828 -0.01414 0.00966 26 O -0.00139 0.02682 -0.01088 27 O 0.00254 0.02639 -0.04721 28 O -0.00414 0.02544 -0.05153 29 O -0.00003 0.00341 -0.32130 30 O 0.00000 -0.02670 0.55288 31 O -0.45800 0.00067 -0.65504 32 O 0.45798 0.00069 -0.65505 33 O 0.00090 0.00047 -0.06642 34 O -0.00083 -0.00595 0.55780 35 O -0.04532 0.02656 -0.05606 36 O 0.04522 0.02682 -0.05607 37 O -0.00087 -0.02137 -0.01560 38 O 0.00187 0.04065 -0.03220 39 O 0.06879 0.01602 -0.00185 40 O -0.06873 0.01699 -0.00200 41 O -0.00425 -0.01366 -0.05657 42 O -0.01740 -0.03337 0.03892 43 O 0.01640 -0.03259 0.03954 44 O 0.00001 0.04059 1.42696 45 O 0.00016 -0.02586 1.43385 46 O 0.00000 -0.01195 1.40565 47 Ru -0.00005 -0.00255 1.63279 48 Ru -0.00016 -0.03405 -2.38663 49 Ru 0.00030 0.13796 -0.64319 50 Ru 0.00038 -0.02319 -0.34011 51 Ru -0.00069 0.02069 0.00853 52 Ru -0.00113 0.06610 -0.08330 53 Ru -0.00049 -0.03879 0.04647 54 Ru 0.00058 0.02804 0.07740 55 Ru -0.00000 0.00834 1.64265 56 Ru -0.00026 0.05367 -2.39834 57 Ru 0.00005 -0.02098 0.38256 58 Ru 0.00036 0.08222 -0.33035 59 Ru -0.00084 -0.01026 -0.01244 60 Ru 0.00006 0.00888 -0.04107 61 Ru -0.00148 0.04683 -0.00766 62 Ru -0.00032 -0.02369 -0.02752 63 Ru -0.00003 -0.00501 1.64104 64 Ru 0.00008 -0.00862 -2.37912 65 Ru -0.00003 -0.03542 0.57301 66 Ru 0.00038 -0.05860 -0.27553 67 Ru -0.00035 0.01044 -0.06791 68 Ru -0.00027 -0.00719 0.03060 69 O -0.00244 0.06262 -0.07485 70 O 0.00363 -0.07759 -0.01217 71 O -0.01047 -0.01404 0.05472 72 Ru -0.00033 -0.01419 -0.03937 73 Ti -0.00021 0.04653 0.10204 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru OORu OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197664 0.013709 20.148032 ( 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 -0.000967 -0.048794 23.390316 ( 0.0000, 0.0000, 0.0000) 9 O 3.197616 -0.048614 22.809934 ( 0.0000, 0.0000, 0.0000) 10 O 1.259636 1.535852 21.438707 ( 0.0000, 0.0000, 0.0000) 11 O 5.134521 1.536347 21.439381 ( 0.0000, 0.0000, 0.0000) 12 O -0.000426 0.027529 25.783996 ( 0.0000, 0.0000, 0.0000) 13 O 4.427766 1.555787 24.618724 ( 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 3.197434 3.106214 20.194153 ( 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 -0.000035 3.123615 23.365984 ( 0.0000, 0.0000, 0.0000) 23 O 3.195901 3.128664 22.732554 ( 0.0000, 0.0000, 0.0000) 24 O 1.244004 4.668476 21.424443 ( 0.0000, 0.0000, 0.0000) 25 O 5.150646 4.668381 21.424522 ( 0.0000, 0.0000, 0.0000) 26 O -0.000367 3.078024 25.931256 ( 0.0000, 0.0000, 0.0000) 27 O 4.410560 4.654567 24.719573 ( 0.0000, 0.0000, 0.0000) 28 O 1.983417 4.656013 24.719080 ( 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 3.197577 6.234935 20.159275 ( 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 -0.000614 6.238421 23.411238 ( 0.0000, 0.0000, 0.0000) 38 O 3.197069 6.216359 22.684405 ( 0.0000, 0.0000, 0.0000) 39 O 1.239331 7.753767 21.419240 ( 0.0000, 0.0000, 0.0000) 40 O 5.155166 7.753543 21.419341 ( 0.0000, 0.0000, 0.0000) 41 O -0.001639 6.192029 25.822038 ( 0.0000, 0.0000, 0.0000) 42 O 4.402070 7.750655 24.754580 ( 0.0000, 0.0000, 0.0000) 43 O 1.992695 7.751309 24.754510 ( 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 -0.000613 0.000830 21.439632 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197045 1.555713 21.483303 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197195 0.007224 24.942648 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000317 1.591121 24.685427 ( 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 -0.000384 3.101400 21.419836 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197124 4.670254 21.447059 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196816 3.084768 24.902741 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000311 4.595581 24.760321 ( 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 -0.000395 6.207059 21.452255 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000459 7.769423 24.747761 ( 0.0000, 0.0000, 0.0000) 69 O 3.190544 2.990653 26.600734 ( 0.0000, 0.0000, 0.0000) 70 O 3.198852 0.145350 26.636522 ( 0.0000, 0.0000, 0.0000) 71 O 1.966438 1.553256 24.617454 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197332 6.202690 24.535459 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197404 7.967595 21.439996 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:07:34 -2.57 +inf -530.884584 2 1 iter: 2 00:08:26 -2.36 -2.58 -544.489377 3 1 iter: 3 00:09:18 -2.58 -1.52 -530.782182 4 1 iter: 4 00:10:10 -3.32 -3.03 -530.773594 3 1 iter: 5 00:11:02 -3.89 -3.36 -530.770762 3 1 iter: 6 00:11:54 -4.40 -3.27 -530.769502 3 1 iter: 7 00:12:46 -4.77 -3.51 -530.767535 2 1 iter: 8 00:13:38 -4.73 -3.48 -530.781309 3 1 iter: 9 00:14:30 -5.31 -3.10 -530.771035 2 1 iter: 10 00:15:21 -5.28 -3.44 -530.770151 2 1 iter: 11 00:16:13 -5.35 -3.54 -530.768151 3 1 iter: 12 00:17:05 -5.60 -3.58 -530.768776 3 1 iter: 13 00:17:57 -5.71 -3.81 -530.767081 2 1 iter: 14 00:18:50 -6.27 -3.91 -530.768423 2 1 iter: 15 00:19:41 -6.20 -3.88 -530.767187 2 1 iter: 16 00:20:33 -6.44 -4.04 -530.767198 2 1 iter: 17 00:21:25 -6.56 -4.01 -530.767420 2 1 iter: 18 00:22:17 -6.72 -4.29 -530.767874 2 1 iter: 19 00:23:08 -7.23 -4.40 -530.767595 2 1 iter: 20 00:24:00 -7.02 -4.47 -530.767896 2 1 iter: 21 00:24:52 -7.37 -4.42 -530.767756 2 1 iter: 22 00:25:44 -7.41 -4.69 -530.767854 2 1 Converged after 22 iterations. Dipole moment: (-59.892272, -49.806151, -0.265229) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.146394 Potential: -568.233736 External: +0.000000 XC: -387.504656 Entropy (-ST): -1.772010 Local: +23.710150 -------------------------- Free energy: -531.653859 Extrapolated: -530.767854 Dipole-layer corrected work functions: 5.682929, 6.487612 eV Fermi level: -6.08527 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16249 0.45599 0 339 -6.13079 0.40791 0 340 -6.11934 0.38957 0 341 -6.00356 0.20426 1 338 -6.14704 0.43313 1 339 -6.12266 0.39494 1 340 -6.09568 0.35066 1 341 -6.06549 0.30047 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.02444 -0.31698 1 O -0.00006 0.00261 0.48655 2 O -0.46582 0.00302 -0.66094 3 O 0.46584 0.00303 -0.66096 4 O -0.00063 -0.00789 0.06780 5 O -0.00169 0.00331 0.52898 6 O -0.07056 -0.01171 -0.01956 7 O 0.07040 -0.01207 -0.01997 8 O -0.00114 0.00801 0.00981 9 O -0.00007 0.02669 -0.03715 10 O 0.00316 0.02446 0.01668 11 O -0.00402 0.02554 0.01717 12 O -0.00062 -0.04547 -0.03465 13 O -0.00462 -0.00960 0.08600 14 O -0.00005 0.00699 -0.34771 15 O 0.00011 -0.02135 0.52756 16 O -0.45400 -0.00479 -0.66077 17 O 0.45405 -0.00485 -0.66079 18 O 0.00030 0.05172 0.00917 19 O -0.00111 -0.08483 0.45893 20 O -0.07293 -0.00138 -0.02965 21 O 0.07277 -0.00116 -0.03015 22 O -0.00086 -0.07408 0.00006 23 O 0.00454 0.02347 -0.01017 24 O -0.00871 0.00637 0.00704 25 O 0.00847 0.00553 0.00779 26 O -0.00107 0.04061 -0.00095 27 O 0.01432 0.01092 -0.02283 28 O -0.00892 0.00884 -0.02544 29 O -0.00004 0.00394 -0.31890 30 O -0.00005 -0.02775 0.54618 31 O -0.45662 0.00061 -0.65494 32 O 0.45661 0.00064 -0.65494 33 O 0.00018 -0.02196 0.02558 34 O -0.00087 -0.01034 0.56393 35 O -0.04205 0.03464 -0.05383 36 O 0.04194 0.03480 -0.05389 37 O -0.00120 -0.01503 -0.02411 38 O 0.00251 0.02837 -0.17770 39 O 0.05556 -0.00921 -0.00081 40 O -0.05535 -0.00936 -0.00102 41 O -0.00487 -0.02124 -0.07199 42 O 0.02663 -0.02074 0.04984 43 O -0.02570 -0.02027 0.05166 44 O 0.00000 0.04332 1.42875 45 O 0.00016 -0.02892 1.43723 46 O 0.00001 -0.01412 1.40818 47 Ru -0.00005 -0.00334 1.63175 48 Ru -0.00019 -0.03571 -2.38247 49 Ru 0.00013 0.15877 -0.64236 50 Ru 0.00056 -0.02624 -0.34338 51 Ru -0.00031 -0.01973 0.03668 52 Ru -0.00063 0.07028 -0.02097 53 Ru -0.00022 -0.07122 0.01826 54 Ru -0.00131 0.01235 0.03403 55 Ru -0.00000 0.00891 1.64243 56 Ru -0.00025 0.05780 -2.39734 57 Ru -0.00006 -0.01860 0.38584 58 Ru 0.00038 0.08871 -0.32710 59 Ru -0.00090 0.01183 0.00784 60 Ru 0.00040 -0.02559 -0.02966 61 Ru -0.00142 0.05927 -0.06558 62 Ru -0.00157 -0.00938 -0.01919 63 Ru -0.00003 -0.00469 1.63949 64 Ru 0.00008 -0.01019 -2.38015 65 Ru 0.00021 -0.04772 0.57334 66 Ru 0.00041 -0.06244 -0.27628 67 Ru 0.00000 0.04858 -0.08209 68 Ru -0.00033 -0.02350 0.03439 69 O -0.00667 0.06554 -0.03567 70 O 0.00534 -0.10950 0.02158 71 O 0.00227 -0.01542 0.07802 72 Ru -0.00107 0.00139 0.05830 73 Ti -0.00030 0.04218 0.09513 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru O Ru OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197559 0.025326 20.148824 ( 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 -0.000980 -0.048966 23.390699 ( 0.0000, 0.0000, 0.0000) 9 O 3.197575 -0.041117 22.810699 ( 0.0000, 0.0000, 0.0000) 10 O 1.260894 1.536399 21.443167 ( 0.0000, 0.0000, 0.0000) 11 O 5.133056 1.536995 21.443917 ( 0.0000, 0.0000, 0.0000) 12 O -0.000648 0.025034 25.784954 ( 0.0000, 0.0000, 0.0000) 13 O 4.427746 1.554685 24.625232 ( 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 3.197380 3.107695 20.196038 ( 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 0.000003 3.118061 23.364263 ( 0.0000, 0.0000, 0.0000) 23 O 3.196126 3.126971 22.734921 ( 0.0000, 0.0000, 0.0000) 24 O 1.244138 4.666145 21.424498 ( 0.0000, 0.0000, 0.0000) 25 O 5.150510 4.665954 21.424518 ( 0.0000, 0.0000, 0.0000) 26 O -0.000527 3.078423 25.931740 ( 0.0000, 0.0000, 0.0000) 27 O 4.410517 4.655156 24.709806 ( 0.0000, 0.0000, 0.0000) 28 O 1.983436 4.656448 24.708560 ( 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 3.197662 6.233640 20.153480 ( 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 -0.000658 6.237016 23.411301 ( 0.0000, 0.0000, 0.0000) 38 O 3.197205 6.219994 22.681308 ( 0.0000, 0.0000, 0.0000) 39 O 1.242897 7.754587 21.419883 ( 0.0000, 0.0000, 0.0000) 40 O 5.151579 7.754399 21.419940 ( 0.0000, 0.0000, 0.0000) 41 O -0.002065 6.190955 25.820582 ( 0.0000, 0.0000, 0.0000) 42 O 4.400751 7.749119 24.751501 ( 0.0000, 0.0000, 0.0000) 43 O 1.993955 7.749881 24.751317 ( 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 -0.000685 0.001574 21.441183 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196953 1.559625 21.482601 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197167 0.005698 24.948277 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000273 1.591408 24.690082 ( 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 -0.000441 3.099636 21.420115 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197117 4.671835 21.444347 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196800 3.085478 24.900924 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000303 4.594501 24.756575 ( 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 -0.000422 6.206285 21.451870 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000521 7.768138 24.748552 ( 0.0000, 0.0000, 0.0000) 69 O 3.190354 2.997877 26.598867 ( 0.0000, 0.0000, 0.0000) 70 O 3.199192 0.138126 26.641436 ( 0.0000, 0.0000, 0.0000) 71 O 1.966340 1.551604 24.623576 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197300 6.201969 24.526750 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197367 7.981178 21.444558 ( 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 00:27:40 -2.47 +inf -531.012896 3 1 iter: 2 00:28:32 -1.93 -2.36 -561.852759 3 1 iter: 3 00:29:24 -2.13 -1.39 -530.932274 4 1 iter: 4 00:30:16 -2.95 -2.53 -530.817899 3 1 iter: 5 00:31:08 -3.42 -2.84 -530.800846 3 1 iter: 6 00:31:59 -3.85 -2.91 -530.778105 3 1 iter: 7 00:32:51 -4.23 -3.37 -530.772915 3 1 iter: 8 00:33:43 -4.85 -3.56 -530.777224 2 1 iter: 9 00:34:35 -4.81 -3.36 -530.771731 3 1 iter: 10 00:35:27 -5.19 -3.43 -530.772437 3 1 iter: 11 00:36:19 -5.39 -3.77 -530.771573 3 1 iter: 12 00:37:10 -5.60 -3.79 -530.772004 3 1 iter: 13 00:38:02 -5.71 -3.87 -530.771335 2 1 iter: 14 00:38:55 -5.95 -3.82 -530.772177 2 1 iter: 15 00:39:46 -6.44 -4.20 -530.771825 2 1 iter: 16 00:40:38 -6.58 -4.14 -530.772213 2 1 iter: 17 00:41:30 -6.93 -4.27 -530.771951 2 1 iter: 18 00:42:22 -7.16 -4.30 -530.772082 2 1 iter: 19 00:43:14 -7.20 -4.37 -530.771940 2 1 iter: 20 00:44:06 -7.26 -4.34 -530.772410 2 1 iter: 21 00:44:57 -7.29 -4.30 -530.772139 2 1 iter: 22 00:45:49 -7.21 -4.62 -530.772321 2 1 iter: 23 00:46:41 -7.27 -4.61 -530.772190 2 1 iter: 24 00:47:33 -7.34 -4.47 -530.772315 2 1 iter: 25 00:48:24 -7.49 -4.79 -530.772225 2 1 Converged after 25 iterations. Dipole moment: (-59.839023, -50.939838, -0.264113) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.628958 Potential: -568.635896 External: +0.000000 XC: -387.606140 Entropy (-ST): -1.769604 Local: +23.725654 -------------------------- Free energy: -531.657027 Extrapolated: -530.772225 Dipole-layer corrected work functions: 5.683509, 6.484806 eV Fermi level: -6.08416 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16108 0.45557 0 339 -6.12987 0.40821 0 340 -6.11899 0.39082 0 341 -6.00155 0.20299 1 338 -6.14659 0.43413 1 339 -6.12039 0.39307 1 340 -6.09521 0.35174 1 341 -6.06437 0.30046 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.02540 -0.31539 1 O -0.00001 0.00167 0.48868 2 O -0.46616 0.00317 -0.66261 3 O 0.46618 0.00317 -0.66263 4 O 0.00007 -0.09516 0.00571 5 O -0.00189 0.01114 0.54934 6 O -0.06711 -0.00528 -0.02508 7 O 0.06690 -0.00560 -0.02566 8 O -0.00191 0.00917 0.02668 9 O 0.00056 0.01513 0.01101 10 O -0.02562 0.02236 -0.02406 11 O 0.03138 0.02096 -0.02876 12 O 0.00097 -0.02654 -0.02560 13 O -0.02416 -0.01431 0.10189 14 O -0.00005 0.00817 -0.34840 15 O 0.00012 -0.02072 0.52615 16 O -0.45378 -0.00456 -0.66249 17 O 0.45382 -0.00462 -0.66250 18 O 0.00075 0.04980 -0.05044 19 O -0.00125 -0.08995 0.46530 20 O -0.07109 -0.00752 -0.03453 21 O 0.07093 -0.00717 -0.03501 22 O -0.00151 -0.05267 0.04661 23 O 0.00387 0.07981 -0.04917 24 O -0.03367 0.02822 0.00106 25 O 0.03308 0.02827 0.00204 26 O -0.00008 0.05762 0.01526 27 O 0.03455 -0.01830 0.02522 28 O -0.03793 -0.01724 0.03018 29 O -0.00004 0.00378 -0.31798 30 O -0.00010 -0.02905 0.54365 31 O -0.45572 0.00017 -0.65648 32 O 0.45572 0.00020 -0.65648 33 O -0.00104 -0.01152 0.11421 34 O -0.00088 -0.01105 0.56953 35 O -0.04111 0.04349 -0.05033 36 O 0.04101 0.04351 -0.05045 37 O -0.00150 0.00827 -0.03664 38 O 0.00091 -0.00079 -0.27716 39 O -0.00096 -0.03701 -0.00555 40 O 0.00324 -0.03852 -0.00664 41 O -0.00462 -0.03375 -0.06368 42 O 0.06251 -0.00952 0.06426 43 O -0.06147 -0.01132 0.06645 44 O -0.00001 0.04567 1.42674 45 O 0.00015 -0.03083 1.43622 46 O 0.00001 -0.01684 1.40601 47 Ru -0.00006 -0.00416 1.63123 48 Ru -0.00020 -0.03606 -2.38491 49 Ru 0.00001 0.17431 -0.63555 50 Ru 0.00070 -0.02982 -0.34503 51 Ru -0.00027 -0.04774 0.04651 52 Ru -0.00015 0.07030 0.02747 53 Ru 0.00047 -0.06937 -0.02675 54 Ru -0.00275 -0.01253 -0.01249 55 Ru -0.00000 0.01037 1.64293 56 Ru -0.00023 0.06027 -2.40334 57 Ru -0.00011 -0.01509 0.38480 58 Ru 0.00041 0.09108 -0.32842 59 Ru -0.00065 0.01853 0.01600 60 Ru 0.00084 -0.00386 -0.02080 61 Ru -0.00143 0.04958 -0.10479 62 Ru -0.00185 -0.00519 -0.04058 63 Ru -0.00004 -0.00524 1.63887 64 Ru 0.00008 -0.01164 -2.38685 65 Ru 0.00040 -0.05675 0.57983 66 Ru 0.00043 -0.06202 -0.27927 67 Ru 0.00002 0.06344 -0.07552 68 Ru -0.00039 -0.03578 -0.00713 69 O -0.00143 0.07244 -0.00833 70 O 0.00216 -0.12148 0.05739 71 O 0.02382 -0.01642 0.09456 72 Ru -0.00045 0.00601 0.12575 73 Ti -0.00012 -0.02518 0.06574 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru O Ru OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197537 0.025615 20.150480 ( 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 -0.001017 -0.048680 23.391048 ( 0.0000, 0.0000, 0.0000) 9 O 3.197572 -0.039839 22.810205 ( 0.0000, 0.0000, 0.0000) 10 O 1.260810 1.536960 21.443707 ( 0.0000, 0.0000, 0.0000) 11 O 5.133175 1.537556 21.444420 ( 0.0000, 0.0000, 0.0000) 12 O -0.000672 0.023658 25.784047 ( 0.0000, 0.0000, 0.0000) 13 O 4.427528 1.554284 24.628062 ( 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 3.197391 3.109176 20.196235 ( 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 -0.000023 3.115831 23.364357 ( 0.0000, 0.0000, 0.0000) 23 O 3.196254 3.127964 22.734608 ( 0.0000, 0.0000, 0.0000) 24 O 1.243945 4.666279 21.424675 ( 0.0000, 0.0000, 0.0000) 25 O 5.150695 4.666063 21.424716 ( 0.0000, 0.0000, 0.0000) 26 O -0.000561 3.079682 25.931818 ( 0.0000, 0.0000, 0.0000) 27 O 4.411009 4.655345 24.708711 ( 0.0000, 0.0000, 0.0000) 28 O 1.982849 4.656648 24.707416 ( 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 3.197667 6.233416 20.153802 ( 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 -0.000695 6.236738 23.410498 ( 0.0000, 0.0000, 0.0000) 38 O 3.197260 6.220973 22.677799 ( 0.0000, 0.0000, 0.0000) 39 O 1.244179 7.754324 21.419844 ( 0.0000, 0.0000, 0.0000) 40 O 5.150335 7.754130 21.419878 ( 0.0000, 0.0000, 0.0000) 41 O -0.002229 6.190178 25.818510 ( 0.0000, 0.0000, 0.0000) 42 O 4.401412 7.748334 24.752729 ( 0.0000, 0.0000, 0.0000) 43 O 1.993298 7.749081 24.752579 ( 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 -0.000704 0.001281 21.442236 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196929 1.561699 21.481794 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197166 0.004071 24.949342 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000305 1.591628 24.691417 ( 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 -0.000468 3.099634 21.420288 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197130 4.671910 21.443284 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196765 3.086764 24.899309 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000334 4.594082 24.755431 ( 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 -0.000427 6.207110 21.449839 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000538 7.767359 24.749173 ( 0.0000, 0.0000, 0.0000) 69 O 3.190297 3.000345 26.597417 ( 0.0000, 0.0000, 0.0000) 70 O 3.199306 0.134637 26.642268 ( 0.0000, 0.0000, 0.0000) 71 O 1.966525 1.551062 24.626181 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197285 6.201915 24.526142 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197358 7.982576 21.447568 ( 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 00:50:20 -3.45 +inf -530.783820 3 1 iter: 2 00:51:12 -3.86 -3.34 -530.924312 3 1 iter: 3 00:52:04 -4.06 -2.46 -530.804210 3 1 iter: 4 00:52:56 -4.66 -2.90 -530.779661 3 1 iter: 5 00:53:47 -5.56 -3.57 -530.776067 3 1 iter: 6 00:54:39 -5.83 -3.96 -530.775525 2 1 iter: 7 00:55:31 -6.00 -3.97 -530.774791 2 1 iter: 8 00:56:23 -6.25 -3.76 -530.775616 2 1 iter: 9 00:57:15 -6.21 -4.19 -530.775882 2 1 iter: 10 00:58:07 -6.66 -4.18 -530.775532 2 1 iter: 11 00:58:59 -6.63 -4.06 -530.775622 2 1 iter: 12 00:59:51 -6.63 -4.34 -530.775990 2 1 iter: 13 01:00:43 -6.96 -4.32 -530.775686 2 1 iter: 14 01:01:35 -7.23 -4.57 -530.775928 2 1 iter: 15 01:02:27 -7.53 -4.42 -530.775858 2 1 Converged after 15 iterations. Dipole moment: (-59.816072, -50.822591, -0.263995) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.944488 Potential: -568.902549 External: +0.000000 XC: -387.659162 Entropy (-ST): -1.769499 Local: +23.726116 -------------------------- Free energy: -531.660607 Extrapolated: -530.775858 Dipole-layer corrected work functions: 5.682841, 6.483778 eV Fermi level: -6.08331 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16042 0.45584 0 339 -6.12796 0.40653 0 340 -6.11865 0.39163 0 341 -6.00076 0.20307 1 338 -6.14611 0.43470 1 339 -6.11951 0.39301 1 340 -6.09462 0.35217 1 341 -6.06382 0.30096 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 -0.02493 -0.31645 1 O -0.00000 0.00128 0.48911 2 O -0.46618 0.00298 -0.66109 3 O 0.46621 0.00298 -0.66111 4 O 0.00019 -0.07187 -0.02861 5 O -0.00193 0.01063 0.55793 6 O -0.06805 -0.00517 -0.02192 7 O 0.06785 -0.00543 -0.02255 8 O -0.00225 -0.00405 0.02472 9 O 0.00104 0.03307 0.03502 10 O -0.02636 0.02136 -0.02847 11 O 0.03077 0.01940 -0.03348 12 O 0.00113 -0.01308 -0.00425 13 O -0.02601 -0.01885 0.10137 14 O -0.00006 0.00854 -0.34850 15 O 0.00010 -0.02039 0.52519 16 O -0.45376 -0.00447 -0.66102 17 O 0.45380 -0.00454 -0.66104 18 O 0.00042 0.03177 -0.06075 19 O -0.00124 -0.09023 0.46739 20 O -0.06978 -0.00815 -0.03784 21 O 0.06962 -0.00779 -0.03828 22 O -0.00134 -0.04512 0.04484 23 O 0.00287 0.06766 -0.02941 24 O -0.03667 0.02753 -0.00476 25 O 0.03677 0.02798 -0.00447 26 O 0.00048 0.03737 0.02658 27 O 0.02444 -0.01496 0.01084 28 O -0.02923 -0.01273 0.01433 29 O -0.00004 0.00369 -0.31807 30 O -0.00011 -0.02876 0.54128 31 O -0.45562 0.00031 -0.65499 32 O 0.45562 0.00034 -0.65499 33 O -0.00094 -0.02867 0.07166 34 O -0.00088 -0.00696 0.56070 35 O -0.04314 0.04476 -0.04690 36 O 0.04302 0.04471 -0.04707 37 O -0.00121 0.01549 -0.04514 38 O 0.00006 -0.00265 -0.18597 39 O -0.02846 -0.02852 -0.00822 40 O 0.03021 -0.02932 -0.00977 41 O -0.00506 -0.03664 -0.03557 42 O 0.03790 -0.01098 0.04692 43 O -0.03768 -0.01308 0.04953 44 O -0.00001 0.04627 1.42865 45 O 0.00015 -0.03142 1.43826 46 O 0.00001 -0.01682 1.40851 47 Ru -0.00005 -0.00413 1.63186 48 Ru -0.00020 -0.03647 -2.38111 49 Ru 0.00004 0.17143 -0.60585 50 Ru 0.00070 -0.03241 -0.34172 51 Ru 0.00032 -0.04480 0.02977 52 Ru 0.00095 0.03337 0.03858 53 Ru 0.00039 -0.02450 -0.03847 54 Ru -0.00205 -0.02799 -0.01764 55 Ru -0.00001 0.01014 1.64369 56 Ru -0.00022 0.06000 -2.39907 57 Ru -0.00009 -0.01476 0.37959 58 Ru 0.00046 0.08799 -0.33197 59 Ru 0.00037 0.02158 0.01622 60 Ru 0.00043 0.02366 -0.00454 61 Ru -0.00181 0.00583 -0.08370 62 Ru -0.00171 -0.00514 -0.04599 63 Ru -0.00004 -0.00498 1.63967 64 Ru 0.00007 -0.01125 -2.38287 65 Ru 0.00041 -0.05403 0.59497 66 Ru 0.00042 -0.05752 -0.27887 67 Ru 0.00032 0.05201 -0.03478 68 Ru 0.00008 -0.02959 -0.04873 69 O 0.00431 0.09557 -0.00739 70 O -0.00132 -0.11278 0.06589 71 O 0.02824 -0.02025 0.10192 72 Ru -0.00077 0.00006 0.07855 73 Ti 0.00026 -0.04302 0.04511 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru O Ru OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197395 0.033513 20.154157 ( 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 -0.001186 -0.048260 23.392984 ( 0.0000, 0.0000, 0.0000) 9 O 3.197557 -0.028930 22.810627 ( 0.0000, 0.0000, 0.0000) 10 O 1.260536 1.539575 21.447526 ( 0.0000, 0.0000, 0.0000) 11 O 5.133515 1.540161 21.448013 ( 0.0000, 0.0000, 0.0000) 12 O -0.000885 0.017772 25.782309 ( 0.0000, 0.0000, 0.0000) 13 O 4.426188 1.551671 24.643921 ( 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 3.197382 3.115078 20.195981 ( 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 -0.000092 3.104154 23.364556 ( 0.0000, 0.0000, 0.0000) 23 O 3.196841 3.131503 22.734948 ( 0.0000, 0.0000, 0.0000) 24 O 1.242327 4.665695 21.424863 ( 0.0000, 0.0000, 0.0000) 25 O 5.152307 4.665361 21.424903 ( 0.0000, 0.0000, 0.0000) 26 O -0.000763 3.084245 25.933419 ( 0.0000, 0.0000, 0.0000) 27 O 4.413281 4.655628 24.698422 ( 0.0000, 0.0000, 0.0000) 28 O 1.980031 4.656962 24.696489 ( 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 3.197724 6.230687 20.151844 ( 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 -0.000851 6.235593 23.406532 ( 0.0000, 0.0000, 0.0000) 38 O 3.197524 6.226674 22.663660 ( 0.0000, 0.0000, 0.0000) 39 O 1.248931 7.753720 21.419873 ( 0.0000, 0.0000, 0.0000) 40 O 5.145735 7.753524 21.419740 ( 0.0000, 0.0000, 0.0000) 41 O -0.003185 6.185923 25.810452 ( 0.0000, 0.0000, 0.0000) 42 O 4.403346 7.744861 24.754801 ( 0.0000, 0.0000, 0.0000) 43 O 1.991315 7.745555 24.754749 ( 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 -0.000791 -0.000120 21.446790 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196833 1.570599 21.480241 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197156 -0.001448 24.955613 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000397 1.591363 24.698360 ( 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 -0.000556 3.098913 21.421379 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197167 4.674547 21.438466 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196605 3.090189 24.891885 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000442 4.591550 24.747712 ( 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 -0.000444 6.209936 21.443658 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000621 7.763670 24.749025 ( 0.0000, 0.0000, 0.0000) 69 O 3.190307 3.016089 26.590684 ( 0.0000, 0.0000, 0.0000) 70 O 3.199743 0.116080 26.649252 ( 0.0000, 0.0000, 0.0000) 71 O 1.967835 1.547634 24.641320 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197197 6.201082 24.520859 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197322 7.993542 21.460853 ( 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 01:04:24 -2.10 +inf -530.893183 3 1 iter: 2 01:05:16 -2.22 -2.55 -542.832051 4 1 iter: 3 01:06:08 -2.52 -1.59 -530.838234 4 1 iter: 4 01:06:59 -3.36 -2.71 -530.813247 3 1 iter: 5 01:07:51 -3.82 -2.91 -530.788797 3 1 iter: 6 01:08:43 -4.09 -3.12 -530.782783 2 1 iter: 7 01:09:35 -4.85 -3.22 -530.783035 2 1 iter: 8 01:10:27 -4.85 -3.41 -530.781944 2 1 iter: 9 01:11:18 -4.90 -3.55 -530.780659 2 1 iter: 10 01:12:10 -5.22 -3.54 -530.783157 3 1 iter: 11 01:13:02 -5.41 -3.61 -530.782036 3 1 iter: 12 01:13:55 -5.45 -3.56 -530.780929 2 1 iter: 13 01:14:47 -5.58 -3.71 -530.782625 2 1 iter: 14 01:15:38 -5.93 -3.74 -530.781987 2 1 iter: 15 01:16:30 -6.35 -3.95 -530.781749 2 1 iter: 16 01:17:22 -6.53 -4.03 -530.782089 2 1 iter: 17 01:18:14 -6.78 -4.07 -530.781874 2 1 iter: 18 01:19:06 -6.55 -3.94 -530.781163 2 1 iter: 19 01:19:58 -6.83 -4.06 -530.781816 2 1 iter: 20 01:20:50 -7.05 -4.18 -530.781467 2 1 iter: 21 01:21:42 -6.81 -4.40 -530.781444 2 1 iter: 22 01:22:33 -6.72 -4.56 -530.781403 2 1 iter: 23 01:23:25 -6.99 -4.45 -530.781244 2 1 iter: 24 01:24:17 -7.25 -4.48 -530.781221 2 1 iter: 25 01:25:09 -7.39 -4.48 -530.781820 2 1 iter: 26 01:26:01 -7.30 -4.28 -530.781316 2 1 iter: 27 01:26:53 -7.56 -4.70 -530.781337 2 1 Converged after 27 iterations. Dipole moment: (-59.698827, -51.080633, -0.264843) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.713203 Potential: -569.536660 External: +0.000000 XC: -387.819517 Entropy (-ST): -1.769761 Local: +23.746518 -------------------------- Free energy: -531.666217 Extrapolated: -530.781337 Dipole-layer corrected work functions: 5.683537, 6.487047 eV Fermi level: -6.08529 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16226 0.45563 0 339 -6.12888 0.40486 0 340 -6.12217 0.39410 0 341 -6.00196 0.20197 1 338 -6.14950 0.43682 1 339 -6.12083 0.39195 1 340 -6.09767 0.35393 1 341 -6.06552 0.30049 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 -0.02304 -0.31338 1 O 0.00006 -0.00060 0.49601 2 O -0.46700 0.00286 -0.66168 3 O 0.46701 0.00285 -0.66168 4 O 0.00120 -0.13850 -0.08721 5 O -0.00175 0.01073 0.58677 6 O -0.06772 -0.00066 -0.02604 7 O 0.06746 -0.00082 -0.02679 8 O -0.00274 -0.01300 0.01534 9 O 0.00179 -0.03787 0.08896 10 O -0.03413 -0.01426 -0.05279 11 O 0.03615 -0.01587 -0.05794 12 O 0.00263 -0.00105 0.04271 13 O 0.00652 -0.01668 0.00680 14 O -0.00005 0.01014 -0.34783 15 O 0.00006 -0.01894 0.52189 16 O -0.45415 -0.00406 -0.66183 17 O 0.45417 -0.00413 -0.66183 18 O 0.00039 -0.01731 -0.09457 19 O -0.00133 -0.08259 0.47539 20 O -0.06777 -0.01037 -0.04365 21 O 0.06760 -0.00993 -0.04408 22 O -0.00189 0.00761 0.04862 23 O -0.00061 0.07160 -0.00409 24 O -0.02413 0.03871 -0.02098 25 O 0.02558 0.04067 -0.02159 26 O 0.00006 0.00205 0.01986 27 O 0.00487 0.00200 0.01944 28 O -0.00728 0.00717 0.02236 29 O -0.00005 0.00256 -0.32148 30 O -0.00014 -0.02918 0.53426 31 O -0.45518 0.00007 -0.65539 32 O 0.45520 0.00011 -0.65538 33 O -0.00161 -0.03067 0.02897 34 O -0.00080 0.00203 0.53884 35 O -0.04211 0.05055 -0.04400 36 O 0.04198 0.05034 -0.04432 37 O -0.00038 0.05147 -0.03104 38 O -0.00008 -0.01475 -0.00215 39 O -0.10017 -0.01246 -0.01177 40 O 0.09937 -0.01200 -0.01250 41 O 0.00293 -0.02359 0.00648 42 O -0.02087 -0.00531 0.01318 43 O 0.01823 -0.00805 0.01611 44 O -0.00003 0.04810 1.42458 45 O 0.00013 -0.03273 1.43608 46 O 0.00000 -0.01844 1.40623 47 Ru -0.00004 -0.00435 1.63149 48 Ru -0.00019 -0.03706 -2.38549 49 Ru -0.00017 0.17907 -0.54649 50 Ru 0.00078 -0.04499 -0.33728 51 Ru 0.00230 0.00467 -0.00622 52 Ru 0.00372 -0.06439 0.04123 53 Ru 0.00167 0.06139 0.00048 54 Ru -0.00123 -0.05841 -0.05295 55 Ru -0.00001 0.01030 1.64475 56 Ru -0.00017 0.06081 -2.40389 57 Ru -0.00002 -0.00381 0.35914 58 Ru 0.00059 0.07391 -0.33679 59 Ru 0.00176 0.00907 0.01535 60 Ru 0.00097 0.09060 -0.01178 61 Ru 0.00060 -0.08367 -0.03283 62 Ru -0.00455 -0.00648 -0.04389 63 Ru -0.00004 -0.00476 1.64034 64 Ru 0.00005 -0.01173 -2.38960 65 Ru 0.00052 -0.06724 0.63659 66 Ru 0.00044 -0.03601 -0.28732 67 Ru 0.00085 -0.01867 0.03293 68 Ru -0.00076 -0.03448 -0.10004 69 O 0.02887 0.10742 -0.00927 70 O 0.00011 -0.03448 0.04281 71 O 0.00356 -0.00208 0.01201 72 Ru -0.00043 -0.00340 -0.01265 73 Ti 0.00053 -0.06520 -0.05794 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru O Ru OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197451 0.026629 20.153264 ( 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 -0.048324 23.393049 ( 0.0000, 0.0000, 0.0000) 9 O 3.197594 -0.032572 22.811017 ( 0.0000, 0.0000, 0.0000) 10 O 1.259574 1.539333 21.444997 ( 0.0000, 0.0000, 0.0000) 11 O 5.134578 1.539862 21.445394 ( 0.0000, 0.0000, 0.0000) 12 O -0.000760 0.018576 25.782111 ( 0.0000, 0.0000, 0.0000) 13 O 4.426309 1.551883 24.641568 ( 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 3.197412 3.114512 20.194104 ( 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 -0.000134 3.106277 23.365853 ( 0.0000, 0.0000, 0.0000) 23 O 3.196759 3.133239 22.733877 ( 0.0000, 0.0000, 0.0000) 24 O 1.241929 4.667239 21.424631 ( 0.0000, 0.0000, 0.0000) 25 O 5.152724 4.666969 21.424691 ( 0.0000, 0.0000, 0.0000) 26 O -0.000698 3.084286 25.933363 ( 0.0000, 0.0000, 0.0000) 27 O 4.413524 4.655333 24.702724 ( 0.0000, 0.0000, 0.0000) 28 O 1.979803 4.656787 24.701134 ( 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 3.197673 6.230719 20.155029 ( 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 -0.000839 6.236728 23.405948 ( 0.0000, 0.0000, 0.0000) 38 O 3.197482 6.225203 22.664672 ( 0.0000, 0.0000, 0.0000) 39 O 1.246552 7.753198 21.419451 ( 0.0000, 0.0000, 0.0000) 40 O 5.148111 7.752994 21.419323 ( 0.0000, 0.0000, 0.0000) 41 O -0.002991 6.185983 25.810668 ( 0.0000, 0.0000, 0.0000) 42 O 4.403929 7.745505 24.756465 ( 0.0000, 0.0000, 0.0000) 43 O 1.990732 7.746119 24.756512 ( 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 -0.000731 -0.000513 21.446136 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196917 1.568423 21.480881 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197188 -0.000469 24.953458 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000436 1.590620 24.695946 ( 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 -0.000512 3.099908 21.421439 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197182 4.674669 21.439391 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196607 3.089230 24.892255 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000506 4.591761 24.748970 ( 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 -0.000421 6.210367 21.443751 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000601 7.763843 24.747800 ( 0.0000, 0.0000, 0.0000) 69 O 3.190714 3.014589 26.590933 ( 0.0000, 0.0000, 0.0000) 70 O 3.199614 0.118281 26.647445 ( 0.0000, 0.0000, 0.0000) 71 O 1.967884 1.548231 24.639182 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197194 6.201356 24.524840 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197344 7.986752 21.458605 ( 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 01:28:49 -3.10 +inf -530.860583 3 1 iter: 2 01:29:40 -2.61 -2.69 -539.380620 3 1 iter: 3 01:30:33 -2.75 -1.61 -530.808853 4 1 iter: 4 01:31:24 -3.54 -2.99 -530.797953 3 1 iter: 5 01:32:16 -4.24 -3.24 -530.792136 3 1 iter: 6 01:33:08 -4.92 -3.32 -530.785143 2 1 iter: 7 01:34:00 -5.34 -3.63 -530.784342 2 1 iter: 8 01:34:52 -5.38 -3.59 -530.783930 2 1 iter: 9 01:35:43 -5.38 -3.89 -530.785855 2 1 iter: 10 01:36:35 -5.99 -3.53 -530.783663 2 1 iter: 11 01:37:27 -6.24 -3.82 -530.783788 3 1 iter: 12 01:38:19 -6.09 -3.86 -530.784182 2 1 iter: 13 01:39:11 -5.89 -3.82 -530.784083 2 1 iter: 14 01:40:03 -6.11 -3.85 -530.783256 2 1 iter: 15 01:40:55 -6.64 -4.43 -530.783374 2 1 iter: 16 01:41:46 -6.96 -4.37 -530.783207 2 1 iter: 17 01:42:38 -7.16 -4.55 -530.783224 2 1 iter: 18 01:43:30 -7.65 -4.61 -530.783207 2 1 Converged after 18 iterations. Dipole moment: (-59.718346, -50.460051, -0.265778) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.465506 Potential: -569.327642 External: +0.000000 XC: -387.772529 Entropy (-ST): -1.770891 Local: +23.736903 -------------------------- Free energy: -531.668652 Extrapolated: -530.783207 Dipole-layer corrected work functions: 5.683278, 6.489626 eV Fermi level: -6.08645 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16366 0.45598 0 339 -6.13015 0.40503 0 340 -6.12295 0.39349 0 341 -6.00362 0.20267 1 338 -6.15054 0.43664 1 339 -6.12257 0.39289 1 340 -6.09851 0.35341 1 341 -6.06653 0.30024 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 -0.02225 -0.31377 1 O 0.00004 -0.00084 0.49411 2 O -0.46730 0.00284 -0.66131 3 O 0.46731 0.00282 -0.66131 4 O 0.00068 -0.06750 -0.04721 5 O -0.00149 0.00568 0.57433 6 O -0.06971 -0.00492 -0.02337 7 O 0.06947 -0.00508 -0.02398 8 O -0.00203 -0.01314 0.00003 9 O 0.00149 -0.01846 0.05571 10 O -0.00273 -0.00914 -0.03062 11 O 0.00322 -0.01053 -0.03461 12 O 0.00219 -0.00902 0.02758 13 O 0.00837 -0.01711 0.00639 14 O -0.00005 0.00959 -0.34678 15 O 0.00006 -0.01886 0.52216 16 O -0.45465 -0.00405 -0.66135 17 O 0.45468 -0.00412 -0.66135 18 O 0.00029 -0.02137 -0.04791 19 O -0.00116 -0.07843 0.47072 20 O -0.06750 -0.00630 -0.04364 21 O 0.06732 -0.00595 -0.04409 22 O -0.00172 -0.00375 0.01212 23 O 0.00032 0.04148 0.00925 24 O -0.00410 0.02511 -0.01324 25 O 0.00576 0.02687 -0.01408 26 O 0.00030 -0.00856 0.00464 27 O -0.00360 0.00004 -0.00345 28 O -0.00061 0.00392 -0.00014 29 O -0.00004 0.00257 -0.32092 30 O -0.00011 -0.02885 0.53602 31 O -0.45606 0.00013 -0.65505 32 O 0.45607 0.00018 -0.65504 33 O -0.00106 -0.02923 -0.01341 34 O -0.00075 0.00409 0.53496 35 O -0.04312 0.04441 -0.04472 36 O 0.04298 0.04428 -0.04501 37 O -0.00021 0.03699 -0.02421 38 O -0.00026 -0.00510 0.05230 39 O -0.05453 0.00358 -0.00566 40 O 0.05447 0.00412 -0.00714 41 O 0.00160 -0.01553 -0.00793 42 O -0.03315 -0.01278 0.00237 43 O 0.03024 -0.01392 0.00517 44 O -0.00003 0.04642 1.42638 45 O 0.00012 -0.03104 1.43707 46 O 0.00000 -0.01696 1.40787 47 Ru -0.00004 -0.00397 1.63242 48 Ru -0.00018 -0.03667 -2.38521 49 Ru -0.00013 0.17236 -0.55636 50 Ru 0.00068 -0.04258 -0.33607 51 Ru 0.00167 0.02353 -0.01308 52 Ru 0.00268 -0.06274 0.00233 53 Ru 0.00128 0.04116 0.02424 54 Ru 0.00081 -0.03417 -0.01511 55 Ru -0.00001 0.00975 1.64521 56 Ru -0.00017 0.05940 -2.40142 57 Ru -0.00003 -0.00712 0.35467 58 Ru 0.00055 0.07297 -0.33702 59 Ru 0.00141 0.00273 0.01122 60 Ru 0.00083 0.04198 -0.01492 61 Ru 0.00126 -0.05880 -0.02642 62 Ru -0.00334 -0.00835 -0.03040 63 Ru -0.00003 -0.00469 1.64117 64 Ru 0.00005 -0.01076 -2.38681 65 Ru 0.00040 -0.06255 0.64031 66 Ru 0.00039 -0.03712 -0.28610 67 Ru 0.00066 -0.03152 0.02909 68 Ru -0.00095 -0.01966 -0.05504 69 O 0.02825 0.10540 -0.00846 70 O 0.00054 -0.03122 0.03417 71 O -0.00043 -0.00697 0.01653 72 Ru -0.00013 -0.00823 -0.05645 73 Ti 0.00073 -0.02944 -0.01864 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru O Ru OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197475 0.023118 20.152396 ( 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 -0.001281 -0.048552 23.393289 ( 0.0000, 0.0000, 0.0000) 9 O 3.197634 -0.033574 22.812247 ( 0.0000, 0.0000, 0.0000) 10 O 1.259124 1.539280 21.443739 ( 0.0000, 0.0000, 0.0000) 11 O 5.135089 1.539764 21.444001 ( 0.0000, 0.0000, 0.0000) 12 O -0.000686 0.018158 25.782327 ( 0.0000, 0.0000, 0.0000) 13 O 4.426437 1.551394 24.642092 ( 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 3.197431 3.114416 20.192425 ( 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 -0.000191 3.106056 23.366663 ( 0.0000, 0.0000, 0.0000) 23 O 3.196785 3.135136 22.733594 ( 0.0000, 0.0000, 0.0000) 24 O 1.241533 4.668292 21.424334 ( 0.0000, 0.0000, 0.0000) 25 O 5.153157 4.668073 21.424383 ( 0.0000, 0.0000, 0.0000) 26 O -0.000685 3.084597 25.933423 ( 0.0000, 0.0000, 0.0000) 27 O 4.413887 4.655005 24.703306 ( 0.0000, 0.0000, 0.0000) 28 O 1.979329 4.656575 24.701869 ( 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 3.197637 6.230000 20.156423 ( 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 -0.000853 6.237764 23.405013 ( 0.0000, 0.0000, 0.0000) 38 O 3.197486 6.225096 22.664416 ( 0.0000, 0.0000, 0.0000) 39 O 1.245151 7.752912 21.419236 ( 0.0000, 0.0000, 0.0000) 40 O 5.149523 7.752711 21.419065 ( 0.0000, 0.0000, 0.0000) 41 O -0.002958 6.185366 25.809824 ( 0.0000, 0.0000, 0.0000) 42 O 4.403934 7.745416 24.757133 ( 0.0000, 0.0000, 0.0000) 43 O 1.990668 7.745975 24.757277 ( 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 -0.000683 -0.000408 21.446040 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196991 1.567288 21.481127 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197226 -0.000103 24.953943 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000446 1.589685 24.695276 ( 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 -0.000478 3.100281 21.421764 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197209 4.675460 21.438955 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196619 3.088289 24.891308 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000607 4.591376 24.748491 ( 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 -0.000401 6.210273 21.443661 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000622 7.763286 24.746653 ( 0.0000, 0.0000, 0.0000) 69 O 3.191413 3.017344 26.590329 ( 0.0000, 0.0000, 0.0000) 70 O 3.199628 0.116961 26.648065 ( 0.0000, 0.0000, 0.0000) 71 O 1.967965 1.548021 24.639903 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197180 6.201263 24.524848 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197362 7.984796 21.458255 ( 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 01:45:26 -3.77 +inf -530.790879 3 1 iter: 2 01:46:19 -3.99 -3.35 -530.939697 3 1 iter: 3 01:47:11 -4.19 -2.45 -530.794211 3 1 iter: 4 01:48:03 -4.81 -3.15 -530.786602 3 1 iter: 5 01:48:55 -5.83 -3.69 -530.784574 3 1 iter: 6 01:49:47 -6.17 -4.05 -530.784078 2 1 iter: 7 01:50:39 -6.22 -4.02 -530.784005 2 1 iter: 8 01:51:31 -6.14 -4.10 -530.784773 2 1 iter: 9 01:52:23 -6.56 -4.17 -530.784274 2 1 iter: 10 01:53:14 -6.65 -4.27 -530.784699 2 1 iter: 11 01:54:06 -6.63 -4.11 -530.784543 2 1 iter: 12 01:54:58 -6.93 -4.58 -530.784357 2 1 iter: 13 01:55:50 -7.22 -4.64 -530.784419 2 1 iter: 14 01:56:42 -7.82 -4.81 -530.784543 2 1 Converged after 14 iterations. Dipole moment: (-59.715508, -50.075632, -0.266989) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.427569 Potential: -569.297264 External: +0.000000 XC: -387.765532 Entropy (-ST): -1.771017 Local: +23.736191 -------------------------- Free energy: -531.670052 Extrapolated: -530.784543 Dipole-layer corrected work functions: 5.683170, 6.493193 eV Fermi level: -6.08818 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16565 0.45636 0 339 -6.13203 0.40527 0 340 -6.12475 0.39361 0 341 -6.00580 0.20331 1 338 -6.15236 0.43678 1 339 -6.12434 0.39295 1 340 -6.09989 0.35283 1 341 -6.06806 0.29992 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 -0.02167 -0.31448 1 O 0.00004 -0.00083 0.49306 2 O -0.46663 0.00288 -0.66125 3 O 0.46664 0.00287 -0.66125 4 O 0.00028 -0.03992 -0.02703 5 O -0.00117 0.00512 0.57053 6 O -0.07032 -0.00695 -0.02277 7 O 0.07008 -0.00712 -0.02328 8 O -0.00128 -0.00883 -0.00590 9 O 0.00111 -0.01140 0.03904 10 O 0.01491 -0.00918 -0.01728 11 O -0.01474 -0.01020 -0.02010 12 O 0.00202 -0.01892 0.01544 13 O 0.00606 -0.01947 0.00521 14 O -0.00004 0.00891 -0.34756 15 O 0.00006 -0.01914 0.52090 16 O -0.45404 -0.00426 -0.66134 17 O 0.45407 -0.00431 -0.66133 18 O 0.00012 -0.02311 -0.01245 19 O -0.00101 -0.07526 0.47061 20 O -0.06627 -0.00481 -0.04437 21 O 0.06609 -0.00453 -0.04482 22 O -0.00170 -0.00632 -0.00920 23 O 0.00071 0.01618 0.00787 24 O 0.00968 0.01217 -0.00691 25 O -0.00832 0.01377 -0.00777 26 O 0.00062 -0.01306 -0.00269 27 O -0.01038 0.00604 -0.01738 28 O 0.00800 0.00638 -0.01387 29 O -0.00004 0.00287 -0.32140 30 O -0.00008 -0.02913 0.53597 31 O -0.45567 0.00035 -0.65505 32 O 0.45568 0.00038 -0.65504 33 O -0.00074 -0.01275 -0.03313 34 O -0.00065 0.00334 0.52882 35 O -0.04261 0.04125 -0.04522 36 O 0.04246 0.04119 -0.04550 37 O -0.00027 0.02466 -0.01768 38 O -0.00029 0.00048 0.05808 39 O -0.02284 0.01392 -0.00102 40 O 0.02273 0.01434 -0.00227 41 O 0.00220 -0.00730 -0.01195 42 O -0.03431 -0.01716 -0.00380 43 O 0.03206 -0.01754 -0.00129 44 O -0.00002 0.04574 1.42667 45 O 0.00011 -0.03027 1.43708 46 O -0.00000 -0.01611 1.40812 47 Ru -0.00003 -0.00331 1.63144 48 Ru -0.00016 -0.03641 -2.38606 49 Ru -0.00014 0.16903 -0.56490 50 Ru 0.00061 -0.04138 -0.33492 51 Ru 0.00116 0.02229 -0.02048 52 Ru 0.00172 -0.04389 -0.01180 53 Ru 0.00115 0.02188 0.02216 54 Ru 0.00213 -0.02410 0.00693 55 Ru -0.00001 0.00908 1.64408 56 Ru -0.00017 0.05811 -2.40050 57 Ru -0.00005 -0.00921 0.35053 58 Ru 0.00052 0.07090 -0.33691 59 Ru 0.00118 -0.00024 0.00129 60 Ru 0.00076 0.00188 -0.00723 61 Ru 0.00094 -0.03806 -0.00773 62 Ru -0.00246 -0.01069 -0.00532 63 Ru -0.00003 -0.00475 1.63999 64 Ru 0.00004 -0.00959 -2.38609 65 Ru 0.00029 -0.05972 0.63544 66 Ru 0.00035 -0.03670 -0.28532 67 Ru 0.00065 -0.01659 0.02364 68 Ru -0.00066 -0.00354 -0.02445 69 O 0.02641 0.09784 -0.01303 70 O 0.00028 -0.03434 0.03485 71 O -0.00326 -0.00949 0.01348 72 Ru -0.00088 -0.01610 -0.04049 73 Ti 0.00073 -0.01286 -0.00471 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru O Ru OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197484 0.019543 20.150868 ( 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 -0.001415 -0.048991 23.393833 ( 0.0000, 0.0000, 0.0000) 9 O 3.197704 -0.033149 22.815155 ( 0.0000, 0.0000, 0.0000) 10 O 1.258929 1.539263 21.442609 ( 0.0000, 0.0000, 0.0000) 11 O 5.135369 1.539677 21.442602 ( 0.0000, 0.0000, 0.0000) 12 O -0.000590 0.016135 25.782952 ( 0.0000, 0.0000, 0.0000) 13 O 4.426613 1.549813 24.645450 ( 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 3.197451 3.114560 20.189981 ( 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 -0.000310 3.103701 23.367465 ( 0.0000, 0.0000, 0.0000) 23 O 3.196928 3.138344 22.733590 ( 0.0000, 0.0000, 0.0000) 24 O 1.241021 4.669594 21.423792 ( 0.0000, 0.0000, 0.0000) 25 O 5.153743 4.669459 21.423799 ( 0.0000, 0.0000, 0.0000) 26 O -0.000700 3.085320 25.933633 ( 0.0000, 0.0000, 0.0000) 27 O 4.414502 4.654657 24.701123 ( 0.0000, 0.0000, 0.0000) 28 O 1.978468 4.656350 24.699811 ( 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 3.197588 6.228461 20.157079 ( 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 -0.000901 6.239455 23.403037 ( 0.0000, 0.0000, 0.0000) 38 O 3.197533 6.226086 22.662786 ( 0.0000, 0.0000, 0.0000) 39 O 1.243698 7.752805 21.419060 ( 0.0000, 0.0000, 0.0000) 40 O 5.150998 7.752613 21.418784 ( 0.0000, 0.0000, 0.0000) 41 O -0.002999 6.183792 25.807380 ( 0.0000, 0.0000, 0.0000) 42 O 4.403414 7.744500 24.757525 ( 0.0000, 0.0000, 0.0000) 43 O 1.991049 7.744981 24.757846 ( 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 -0.000612 0.000063 21.446139 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197104 1.566439 21.481197 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197306 -0.000117 24.956661 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000419 1.587775 24.695778 ( 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 -0.000424 3.100413 21.422344 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197270 4.676951 21.437283 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196639 3.086729 24.888872 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000816 4.590111 24.746573 ( 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 -0.000365 6.210127 21.443339 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000684 7.761921 24.744781 ( 0.0000, 0.0000, 0.0000) 69 O 3.192962 3.026007 26.588283 ( 0.0000, 0.0000, 0.0000) 70 O 3.199762 0.111372 26.651349 ( 0.0000, 0.0000, 0.0000) 71 O 1.968092 1.546930 24.643522 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197120 6.200561 24.522556 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197392 7.985122 21.459308 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:58:38 -3.13 +inf -530.840473 3 1 iter: 2 01:59:29 -2.57 -2.65 -539.068139 3 1 iter: 3 02:00:21 -2.72 -1.67 -530.803586 3 1 iter: 4 02:01:13 -3.60 -3.17 -530.800361 3 1 iter: 5 02:02:05 -4.05 -3.12 -530.791352 3 1 iter: 6 02:02:57 -4.42 -3.50 -530.786605 3 1 iter: 7 02:03:49 -4.92 -3.72 -530.786329 2 1 iter: 8 02:04:41 -5.49 -3.84 -530.788218 2 1 iter: 9 02:05:33 -5.44 -3.63 -530.785806 2 1 iter: 10 02:06:25 -5.83 -3.79 -530.786285 2 1 iter: 11 02:07:17 -5.99 -4.13 -530.786358 2 1 iter: 12 02:08:09 -6.19 -4.17 -530.786000 3 1 iter: 13 02:09:00 -6.21 -3.99 -530.785933 2 1 iter: 14 02:09:52 -6.49 -4.12 -530.786291 2 1 iter: 15 02:10:44 -6.94 -4.48 -530.786064 2 1 iter: 16 02:11:36 -7.19 -4.51 -530.786284 2 1 iter: 17 02:12:28 -7.39 -4.54 -530.786226 2 1 iter: 18 02:13:20 -7.50 -4.69 -530.786215 2 1 Converged after 18 iterations. Dipole moment: (-59.696683, -49.541756, -0.268991) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.498156 Potential: -569.354922 External: +0.000000 XC: -387.781506 Entropy (-ST): -1.770874 Local: +23.737495 -------------------------- Free energy: -531.671652 Extrapolated: -530.786215 Dipole-layer corrected work functions: 5.682391, 6.498487 eV Fermi level: -6.09044 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16849 0.45719 0 339 -6.13474 0.40598 0 340 -6.12713 0.39380 0 341 -6.00843 0.20383 1 338 -6.15520 0.43765 1 339 -6.12647 0.39274 1 340 -6.10161 0.35193 1 341 -6.06994 0.29929 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 -0.02127 -0.31294 1 O 0.00005 -0.00220 0.49202 2 O -0.46682 0.00303 -0.66027 3 O 0.46683 0.00302 -0.66026 4 O -0.00021 -0.00586 0.00898 5 O -0.00072 0.00579 0.56738 6 O -0.07074 -0.00901 -0.02181 7 O 0.07053 -0.00913 -0.02226 8 O -0.00013 -0.00502 -0.01795 9 O 0.00058 -0.02406 0.00139 10 O 0.03115 -0.00687 -0.00418 11 O -0.03006 -0.00715 -0.00480 12 O 0.00152 -0.03322 0.00024 13 O -0.00177 -0.01694 0.00266 14 O -0.00004 0.00887 -0.34659 15 O 0.00005 -0.01827 0.52032 16 O -0.45423 -0.00403 -0.66015 17 O 0.45425 -0.00407 -0.66014 18 O -0.00026 -0.02836 0.04815 19 O -0.00075 -0.07183 0.47234 20 O -0.06483 -0.00396 -0.04645 21 O 0.06466 -0.00378 -0.04694 22 O -0.00139 -0.00288 -0.02833 23 O -0.00009 -0.04311 -0.00769 24 O 0.02582 -0.00951 -0.00047 25 O -0.02482 -0.00888 -0.00143 26 O 0.00118 -0.02486 -0.01701 27 O -0.01783 0.01284 -0.02440 28 O 0.01964 0.00569 -0.01892 29 O -0.00003 0.00317 -0.32081 30 O -0.00003 -0.03017 0.53382 31 O -0.45607 0.00008 -0.65390 32 O 0.45608 0.00008 -0.65388 33 O -0.00014 0.01938 -0.05952 34 O -0.00048 0.00367 0.51995 35 O -0.04253 0.03808 -0.04533 36 O 0.04238 0.03805 -0.04565 37 O 0.00022 -0.00341 -0.00054 38 O -0.00040 -0.00163 0.05340 39 O 0.01840 0.02524 -0.00051 40 O -0.01818 0.02566 -0.00074 41 O 0.00383 0.01367 -0.00059 42 O -0.02312 -0.01611 -0.01235 43 O 0.02289 -0.01564 -0.01067 44 O -0.00001 0.04473 1.42839 45 O 0.00008 -0.02855 1.43816 46 O -0.00000 -0.01559 1.40924 47 Ru -0.00001 -0.00345 1.63367 48 Ru -0.00014 -0.03614 -2.38370 49 Ru -0.00014 0.16618 -0.57868 50 Ru 0.00046 -0.04003 -0.33163 51 Ru 0.00019 0.01625 -0.02983 52 Ru 0.00082 -0.02730 -0.02541 53 Ru 0.00090 -0.01251 0.02804 54 Ru 0.00230 -0.01024 0.02132 55 Ru 0.00000 0.00945 1.64647 56 Ru -0.00015 0.05796 -2.39660 57 Ru -0.00007 -0.01088 0.34292 58 Ru 0.00047 0.06795 -0.33583 59 Ru 0.00065 -0.00336 -0.01422 60 Ru 0.00077 -0.04203 -0.00204 61 Ru 0.00171 -0.00491 0.00026 62 Ru -0.00125 -0.01120 0.01720 63 Ru -0.00002 -0.00508 1.64246 64 Ru 0.00003 -0.00935 -2.38238 65 Ru 0.00013 -0.05730 0.63381 66 Ru 0.00026 -0.03658 -0.28306 67 Ru 0.00064 0.00500 0.01101 68 Ru -0.00039 0.01145 0.00967 69 O 0.00906 0.06924 0.02460 70 O 0.00361 -0.03230 0.00987 71 O -0.00667 -0.00784 0.00418 72 Ru -0.00184 -0.01948 -0.01461 73 Ti 0.00075 0.00018 0.00587 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru O Ru OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197474 0.019330 20.150232 ( 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 -0.001466 -0.049247 23.393800 ( 0.0000, 0.0000, 0.0000) 9 O 3.197734 -0.032607 22.816487 ( 0.0000, 0.0000, 0.0000) 10 O 1.259411 1.539129 21.442543 ( 0.0000, 0.0000, 0.0000) 11 O 5.134920 1.539524 21.442428 ( 0.0000, 0.0000, 0.0000) 12 O -0.000556 0.014650 25.783460 ( 0.0000, 0.0000, 0.0000) 13 O 4.426694 1.548859 24.647308 ( 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 3.197447 3.114215 20.189858 ( 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 -0.000371 3.102290 23.367205 ( 0.0000, 0.0000, 0.0000) 23 O 3.196993 3.138675 22.733695 ( 0.0000, 0.0000, 0.0000) 24 O 1.241236 4.669670 21.423517 ( 0.0000, 0.0000, 0.0000) 25 O 5.153573 4.669566 21.423483 ( 0.0000, 0.0000, 0.0000) 26 O -0.000708 3.085174 25.933539 ( 0.0000, 0.0000, 0.0000) 27 O 4.414479 4.654763 24.698917 ( 0.0000, 0.0000, 0.0000) 28 O 1.978427 4.656377 24.697661 ( 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 3.197577 6.228066 20.155732 ( 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 -0.000917 6.239958 23.402341 ( 0.0000, 0.0000, 0.0000) 38 O 3.197556 6.226765 22.662852 ( 0.0000, 0.0000, 0.0000) 39 O 1.243585 7.753271 21.419034 ( 0.0000, 0.0000, 0.0000) 40 O 5.151120 7.753095 21.418712 ( 0.0000, 0.0000, 0.0000) 41 O -0.002984 6.183330 25.806411 ( 0.0000, 0.0000, 0.0000) 42 O 4.402696 7.743796 24.757051 ( 0.0000, 0.0000, 0.0000) 43 O 1.991702 7.744263 24.757446 ( 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 -0.000589 0.000654 21.445838 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197153 1.565949 21.480849 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197351 -0.000343 24.958704 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000371 1.586853 24.696651 ( 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 -0.000400 3.100158 21.422372 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197307 4.677271 21.436294 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196683 3.085982 24.887640 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000916 4.589345 24.745513 ( 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 -0.000344 6.209904 21.443495 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000724 7.761378 24.744063 ( 0.0000, 0.0000, 0.0000) 69 O 3.193681 3.031110 26.587866 ( 0.0000, 0.0000, 0.0000) 70 O 3.199919 0.108123 26.653255 ( 0.0000, 0.0000, 0.0000) 71 O 1.967989 1.546274 24.645446 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.197069 6.199921 24.520584 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197411 7.986570 21.460118 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:15:16 -3.45 +inf -531.169989 2 1 iter: 2 02:16:08 -1.78 -2.27 -577.730546 34 1 iter: 3 02:17:00 -2.08 -1.32 -531.541642 4 1 iter: 4 02:17:52 -2.73 -2.20 -530.883367 4 1 iter: 5 02:18:44 -3.26 -2.68 -530.838519 3 1 iter: 6 02:19:36 -3.58 -2.79 -530.796390 3 1 iter: 7 02:20:28 -3.93 -3.36 -530.787232 3 1 iter: 8 02:21:20 -4.64 -3.78 -530.791539 2 1 iter: 9 02:22:12 -4.83 -3.49 -530.788039 2 1 iter: 10 02:23:04 -5.20 -4.02 -530.788088 2 1 iter: 11 02:23:56 -5.52 -4.11 -530.787807 2 1 iter: 12 02:24:48 -5.80 -4.05 -530.787875 2 1 iter: 13 02:25:40 -6.01 -4.19 -530.787253 2 1 iter: 14 02:26:32 -6.38 -4.32 -530.787564 2 1 iter: 15 02:27:23 -6.55 -4.39 -530.787479 2 1 iter: 16 02:28:16 -6.65 -4.48 -530.787239 2 1 iter: 17 02:29:07 -7.00 -4.44 -530.787217 2 1 iter: 18 02:29:59 -7.30 -4.62 -530.787287 2 1 iter: 19 02:30:51 -7.38 -4.68 -530.787254 2 1 iter: 20 02:31:43 -7.47 -4.70 -530.787288 2 1 Converged after 20 iterations. Dipole moment: (-59.690728, -49.363398, -0.268925) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.514238 Potential: -569.366367 External: +0.000000 XC: -387.790455 Entropy (-ST): -1.770613 Local: +23.740603 -------------------------- Free energy: -531.672595 Extrapolated: -530.787288 Dipole-layer corrected work functions: 5.683810, 6.499705 eV Fermi level: -6.09176 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.16923 0.45637 0 339 -6.13682 0.40718 0 340 -6.12838 0.39370 0 341 -6.00940 0.20333 1 338 -6.15648 0.43759 1 339 -6.12753 0.39233 1 340 -6.10260 0.35139 1 341 -6.07070 0.29837 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 -0.02133 -0.31327 1 O 0.00006 -0.00230 0.49046 2 O -0.46734 0.00293 -0.66258 3 O 0.46735 0.00292 -0.66256 4 O -0.00014 -0.01085 0.00757 5 O -0.00064 0.00834 0.56671 6 O -0.06977 -0.00857 -0.02221 7 O 0.06959 -0.00867 -0.02273 8 O -0.00017 -0.00369 -0.01315 9 O 0.00064 -0.03181 -0.00373 10 O 0.02187 -0.00291 -0.00888 11 O -0.02020 -0.00341 -0.00944 12 O 0.00139 -0.03516 -0.00188 13 O -0.00868 -0.01777 0.01424 14 O -0.00003 0.00883 -0.34700 15 O 0.00006 -0.01836 0.51899 16 O -0.45461 -0.00408 -0.66247 17 O 0.45463 -0.00411 -0.66245 18 O 0.00000 -0.02401 0.03616 19 O -0.00065 -0.07232 0.47194 20 O -0.06451 -0.00561 -0.04719 21 O 0.06436 -0.00543 -0.04768 22 O -0.00138 -0.00273 -0.01843 23 O -0.00004 -0.04620 -0.00544 24 O 0.01784 -0.00696 -0.00021 25 O -0.01707 -0.00636 -0.00107 26 O 0.00064 -0.01829 -0.01750 27 O -0.00888 0.00747 -0.02488 28 O 0.01082 -0.00130 -0.01853 29 O -0.00002 0.00367 -0.32102 30 O -0.00002 -0.03041 0.53308 31 O -0.45645 0.00025 -0.65616 32 O 0.45645 0.00026 -0.65614 33 O -0.00004 0.01414 -0.03385 34 O -0.00041 0.00344 0.52070 35 O -0.04171 0.03967 -0.04656 36 O 0.04158 0.03961 -0.04690 37 O 0.00045 -0.00210 0.00169 38 O -0.00039 -0.00598 0.00693 39 O 0.01916 0.01857 -0.00215 40 O -0.01876 0.01886 -0.00220 41 O 0.00403 0.01360 -0.00138 42 O -0.00564 -0.01119 -0.00936 43 O 0.00587 -0.01197 -0.00788 44 O -0.00001 0.04510 1.42358 45 O 0.00008 -0.02882 1.43351 46 O -0.00000 -0.01540 1.40426 47 Ru -0.00001 -0.00344 1.63291 48 Ru -0.00013 -0.03633 -2.39325 49 Ru -0.00012 0.16419 -0.58381 50 Ru 0.00037 -0.03899 -0.33335 51 Ru -0.00033 -0.00069 -0.02923 52 Ru 0.00068 -0.02385 -0.01673 53 Ru 0.00088 -0.02963 0.00183 54 Ru -0.00045 -0.00792 0.00571 55 Ru 0.00000 0.00920 1.64582 56 Ru -0.00014 0.05771 -2.40562 57 Ru -0.00010 -0.01094 0.34626 58 Ru 0.00043 0.06735 -0.33679 59 Ru 0.00052 -0.00448 -0.02099 60 Ru 0.00076 -0.03412 0.00046 61 Ru 0.00181 0.01425 0.02034 62 Ru -0.00038 -0.00592 0.02257 63 Ru -0.00002 -0.00487 1.64154 64 Ru 0.00002 -0.00872 -2.39262 65 Ru 0.00005 -0.05912 0.62256 66 Ru 0.00021 -0.03741 -0.28395 67 Ru 0.00041 0.02105 0.00159 68 Ru -0.00001 0.00715 0.01087 69 O 0.00068 0.09042 0.02377 70 O 0.00797 -0.03828 0.01229 71 O 0.00135 -0.00861 0.01386 72 Ru -0.00216 -0.00908 0.02438 73 Ti 0.00078 -0.00334 0.00243 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru OORu OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197401 0.016466 20.146303 ( 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 -0.001879 -0.051003 23.394118 ( 0.0000, 0.0000, 0.0000) 9 O 3.197964 -0.028551 22.825941 ( 0.0000, 0.0000, 0.0000) 10 O 1.262127 1.538771 21.441693 ( 0.0000, 0.0000, 0.0000) 11 O 5.132514 1.538992 21.440740 ( 0.0000, 0.0000, 0.0000) 12 O -0.000306 0.003146 25.786430 ( 0.0000, 0.0000, 0.0000) 13 O 4.426713 1.541605 24.663147 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197438 3.112880 20.188007 ( 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 -0.000834 3.090858 23.366261 ( 0.0000, 0.0000, 0.0000) 23 O 3.197546 3.142206 22.734173 ( 0.0000, 0.0000, 0.0000) 24 O 1.241996 4.670777 21.421613 ( 0.0000, 0.0000, 0.0000) 25 O 5.153126 4.670899 21.421303 ( 0.0000, 0.0000, 0.0000) 26 O -0.000793 3.085307 25.932993 ( 0.0000, 0.0000, 0.0000) 27 O 4.415133 4.655230 24.682797 ( 0.0000, 0.0000, 0.0000) 28 O 1.977211 4.656256 24.681992 ( 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 3.197486 6.224662 20.148152 ( 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 -0.001048 6.243704 23.396584 ( 0.0000, 0.0000, 0.0000) 38 O 3.197752 6.231910 22.658766 ( 0.0000, 0.0000, 0.0000) 39 O 1.243059 7.755924 21.418670 ( 0.0000, 0.0000, 0.0000) 40 O 5.151745 7.755843 21.418001 ( 0.0000, 0.0000, 0.0000) 41 O -0.002983 6.179299 25.798107 ( 0.0000, 0.0000, 0.0000) 42 O 4.398883 7.738562 24.754791 ( 0.0000, 0.0000, 0.0000) 43 O 1.995065 7.738849 24.755764 ( 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 -0.000439 0.003688 21.444363 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197506 1.563552 21.478661 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197673 -0.003423 24.972872 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000170 1.580098 24.702723 ( 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 -0.000229 3.098568 21.422539 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197577 4.680097 21.428810 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196963 3.081836 24.878704 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001640 4.583732 24.737536 ( 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 -0.000199 6.209744 21.443053 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001000 7.756799 24.738897 ( 0.0000, 0.0000, 0.0000) 69 O 3.198571 3.070590 26.583687 ( 0.0000, 0.0000, 0.0000) 70 O 3.201238 0.082077 26.667536 ( 0.0000, 0.0000, 0.0000) 71 O 1.967889 1.541111 24.661639 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196674 6.195747 24.508158 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197548 7.996784 21.467257 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:33:39 -1.90 +inf -531.396292 2 1 iter: 2 02:34:31 -1.61 -2.22 -592.650159 34 1 iter: 3 02:35:22 -1.86 -1.30 -530.906546 37 1 iter: 4 02:36:14 -2.60 -2.56 -530.842464 3 1 iter: 5 02:37:05 -3.23 -2.72 -530.804834 3 1 iter: 6 02:37:56 -3.59 -2.91 -530.794567 3 1 iter: 7 02:38:48 -3.97 -3.24 -530.793705 3 1 iter: 8 02:39:39 -4.47 -3.36 -530.792302 2 1 iter: 9 02:40:30 -4.42 -3.20 -530.798971 3 1 iter: 10 02:41:21 -4.89 -3.19 -530.794685 2 1 iter: 11 02:42:12 -5.04 -3.39 -530.790682 3 1 iter: 12 02:43:04 -5.07 -3.38 -530.790978 3 1 iter: 13 02:43:55 -5.29 -3.78 -530.790942 2 1 iter: 14 02:44:46 -5.58 -3.96 -530.790150 2 1 iter: 15 02:45:37 -5.91 -3.73 -530.791957 2 1 iter: 16 02:46:29 -6.07 -3.77 -530.790954 2 1 iter: 17 02:47:20 -6.24 -4.13 -530.790805 2 1 iter: 18 02:48:11 -6.71 -4.10 -530.790763 2 1 iter: 19 02:49:02 -6.70 -4.08 -530.791207 2 1 iter: 20 02:49:54 -6.75 -4.20 -530.790812 2 1 iter: 21 02:50:45 -6.74 -4.42 -530.791013 2 1 iter: 22 02:51:36 -6.88 -4.59 -530.791103 2 1 iter: 23 02:52:28 -7.08 -4.60 -530.790950 2 1 iter: 24 02:53:19 -7.29 -4.68 -530.790846 2 1 iter: 25 02:54:11 -7.55 -4.31 -530.791059 2 1 Converged after 25 iterations. Dipole moment: (-59.628282, -47.453998, -0.274305) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.863575 Potential: -569.644326 External: +0.000000 XC: -387.872050 Entropy (-ST): -1.767153 Local: +23.745318 -------------------------- Free energy: -531.674635 Extrapolated: -530.791059 Dipole-layer corrected work functions: 5.683155, 6.515372 eV Fermi level: -6.09926 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17745 0.45739 0 339 -6.14497 0.40820 0 340 -6.13677 0.39511 0 341 -6.01734 0.20395 1 338 -6.16586 0.44040 1 339 -6.13313 0.38925 1 340 -6.10890 0.34938 1 341 -6.07728 0.29685 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 -0.02106 -0.31326 1 O 0.00012 -0.00517 0.48568 2 O -0.46687 0.00286 -0.66234 3 O 0.46689 0.00283 -0.66229 4 O 0.00038 0.01933 0.04978 5 O 0.00035 0.01946 0.55633 6 O -0.06782 -0.00963 -0.02248 7 O 0.06774 -0.00954 -0.02308 8 O 0.00209 0.01401 -0.02059 9 O 0.00032 -0.05225 -0.04349 10 O -0.00852 0.01107 -0.01204 11 O 0.01398 0.01037 -0.00791 12 O 0.00086 0.00167 -0.02790 13 O -0.06097 0.03346 0.01342 14 O -0.00002 0.00938 -0.34899 15 O 0.00011 -0.01737 0.51583 16 O -0.45356 -0.00383 -0.66210 17 O 0.45357 -0.00382 -0.66206 18 O 0.00099 -0.00792 0.04789 19 O 0.00018 -0.06651 0.47060 20 O -0.06146 -0.01098 -0.04982 21 O 0.06133 -0.01098 -0.05043 22 O 0.00212 0.00395 0.00930 23 O -0.00250 -0.12127 -0.04667 24 O -0.01417 -0.02684 0.00979 25 O 0.01431 -0.02910 0.00976 26 O -0.00015 -0.01894 -0.01781 27 O -0.00553 0.00762 -0.08803 28 O 0.01314 -0.01209 -0.07779 29 O -0.00001 0.00589 -0.32145 30 O 0.00009 -0.03357 0.52015 31 O -0.45533 0.00038 -0.65574 32 O 0.45532 0.00037 -0.65571 33 O 0.00081 0.05433 0.03947 34 O 0.00013 0.00579 0.50663 35 O -0.03457 0.04107 -0.05060 36 O 0.03447 0.04099 -0.05110 37 O 0.00213 -0.05851 0.02240 38 O -0.00115 -0.02960 -0.14246 39 O 0.04194 -0.00445 -0.00831 40 O -0.03972 -0.00494 -0.00657 41 O 0.00300 0.00939 0.02164 42 O 0.08897 0.03023 -0.00655 43 O -0.08600 0.03117 -0.00740 44 O -0.00001 0.04731 1.42945 45 O 0.00002 -0.02874 1.43796 46 O 0.00001 -0.01525 1.40973 47 Ru 0.00005 -0.00348 1.63124 48 Ru -0.00009 -0.03695 -2.39420 49 Ru -0.00023 0.16386 -0.61980 50 Ru -0.00010 -0.03638 -0.33639 51 Ru -0.00162 -0.05922 -0.00197 52 Ru -0.00180 0.00912 0.03651 53 Ru -0.00325 -0.11935 -0.05835 54 Ru -0.00966 0.00675 -0.01807 55 Ru 0.00003 0.00914 1.64519 56 Ru -0.00011 0.05919 -2.40435 57 Ru -0.00038 -0.01643 0.33770 58 Ru 0.00016 0.06597 -0.33388 59 Ru -0.00029 -0.00038 -0.03454 60 Ru 0.00002 -0.08508 0.03031 61 Ru -0.00230 0.09453 0.15829 62 Ru 0.00541 0.04364 0.06127 63 Ru -0.00001 -0.00499 1.63918 64 Ru -0.00002 -0.00789 -2.39535 65 Ru -0.00034 -0.06313 0.60264 66 Ru -0.00006 -0.04431 -0.28307 67 Ru 0.00012 0.07123 -0.03745 68 Ru 0.00132 -0.01108 0.06430 69 O -0.00849 0.02160 -0.11661 70 O 0.02501 -0.04659 0.07263 71 O 0.06239 0.02244 0.02295 72 Ru -0.00226 0.03242 0.14443 73 Ti 0.00015 0.00704 0.01622 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru OORu OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197393 0.019561 20.147159 ( 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 -0.001829 -0.050882 23.394009 ( 0.0000, 0.0000, 0.0000) 9 O 3.197946 -0.027978 22.825263 ( 0.0000, 0.0000, 0.0000) 10 O 1.262135 1.538948 21.442731 ( 0.0000, 0.0000, 0.0000) 11 O 5.132514 1.539204 21.441908 ( 0.0000, 0.0000, 0.0000) 12 O -0.000363 0.003773 25.786209 ( 0.0000, 0.0000, 0.0000) 13 O 4.425941 1.542323 24.663266 ( 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 3.197435 3.113116 20.189387 ( 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 -0.000763 3.090957 23.366222 ( 0.0000, 0.0000, 0.0000) 23 O 3.197503 3.140191 22.734004 ( 0.0000, 0.0000, 0.0000) 24 O 1.241754 4.669757 21.421991 ( 0.0000, 0.0000, 0.0000) 25 O 5.153335 4.669811 21.421692 ( 0.0000, 0.0000, 0.0000) 26 O -0.000802 3.085116 25.932853 ( 0.0000, 0.0000, 0.0000) 27 O 4.414867 4.655260 24.680900 ( 0.0000, 0.0000, 0.0000) 28 O 1.977593 4.656088 24.679996 ( 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 3.197510 6.225609 20.148236 ( 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 -0.001031 6.242305 23.397682 ( 0.0000, 0.0000, 0.0000) 38 O 3.197734 6.231758 22.655849 ( 0.0000, 0.0000, 0.0000) 39 O 1.244414 7.755568 21.418864 ( 0.0000, 0.0000, 0.0000) 40 O 5.150396 7.755474 21.418239 ( 0.0000, 0.0000, 0.0000) 41 O -0.003041 6.179675 25.799461 ( 0.0000, 0.0000, 0.0000) 42 O 4.399789 7.739120 24.753766 ( 0.0000, 0.0000, 0.0000) 43 O 1.994228 7.739472 24.754636 ( 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 -0.000489 0.002801 21.444887 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197436 1.564908 21.479568 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197603 -0.004634 24.972898 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000264 1.580685 24.702898 ( 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 -0.000260 3.098303 21.422334 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197548 4.679073 21.429215 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196902 3.083192 24.880784 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001519 4.584515 24.738425 ( 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 -0.000218 6.210366 21.442954 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000975 7.756934 24.740535 ( 0.0000, 0.0000, 0.0000) 69 O 3.197908 3.068362 26.583248 ( 0.0000, 0.0000, 0.0000) 70 O 3.201400 0.082545 26.668536 ( 0.0000, 0.0000, 0.0000) 71 O 1.968564 1.541386 24.661700 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196681 6.196249 24.507504 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197527 8.000525 21.466824 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:56:05 -3.49 +inf -530.814276 3 1 iter: 2 02:56:56 -2.92 -2.83 -534.567191 3 1 iter: 3 02:57:47 -3.02 -1.84 -530.808920 3 1 iter: 4 02:58:38 -3.86 -3.04 -530.800455 3 1 iter: 5 02:59:29 -4.56 -3.23 -530.796655 3 1 iter: 6 03:00:21 -4.79 -3.59 -530.792616 3 1 iter: 7 03:01:12 -5.37 -3.84 -530.793168 2 1 iter: 8 03:02:03 -5.78 -4.00 -530.793827 2 1 iter: 9 03:02:55 -5.86 -3.95 -530.793181 2 1 iter: 10 03:03:46 -6.12 -4.22 -530.793385 2 1 iter: 11 03:04:38 -6.44 -4.05 -530.793257 2 1 iter: 12 03:05:29 -6.50 -4.20 -530.792961 2 1 iter: 13 03:06:20 -6.56 -4.40 -530.792732 2 1 iter: 14 03:07:12 -7.11 -4.31 -530.793156 2 1 iter: 15 03:08:03 -7.29 -4.53 -530.792923 2 1 iter: 16 03:08:54 -7.51 -4.66 -530.792953 2 1 Converged after 16 iterations. Dipole moment: (-59.627933, -47.672506, -0.272528) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.992089 Potential: -569.761827 External: +0.000000 XC: -387.886562 Entropy (-ST): -1.767724 Local: +23.747210 -------------------------- Free energy: -531.676815 Extrapolated: -530.792953 Dipole-layer corrected work functions: 5.682995, 6.509823 eV Fermi level: -6.09641 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17446 0.45720 0 339 -6.14156 0.40733 0 340 -6.13369 0.39475 0 341 -6.01405 0.20333 1 338 -6.16300 0.44040 1 339 -6.13046 0.38955 1 340 -6.10651 0.35016 1 341 -6.07468 0.29726 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 -0.02099 -0.31318 1 O 0.00012 -0.00506 0.48658 2 O -0.46762 0.00290 -0.66159 3 O 0.46764 0.00288 -0.66154 4 O 0.00011 0.01721 0.00892 5 O 0.00023 0.01794 0.56491 6 O -0.06840 -0.00752 -0.02354 7 O 0.06829 -0.00743 -0.02411 8 O 0.00157 0.00883 -0.00974 9 O 0.00041 -0.03598 -0.01202 10 O -0.01869 0.00588 -0.02070 11 O 0.02139 0.00517 -0.01860 12 O 0.00169 0.00476 -0.01693 13 O -0.04922 0.02597 0.03028 14 O -0.00002 0.00986 -0.34846 15 O 0.00011 -0.01678 0.51697 16 O -0.45423 -0.00387 -0.66131 17 O 0.45425 -0.00387 -0.66126 18 O 0.00109 -0.01348 0.01187 19 O 0.00014 -0.07094 0.47043 20 O -0.06175 -0.01282 -0.05282 21 O 0.06160 -0.01277 -0.05337 22 O 0.00119 0.00378 0.01941 23 O -0.00159 -0.08423 -0.02414 24 O -0.01683 -0.01114 0.00252 25 O 0.01695 -0.01221 0.00218 26 O 0.00012 -0.00977 -0.01169 27 O -0.00407 0.01297 -0.07951 28 O 0.01140 -0.00084 -0.07034 29 O -0.00001 0.00510 -0.32119 30 O 0.00007 -0.03272 0.52110 31 O -0.45584 0.00030 -0.65492 32 O 0.45583 0.00030 -0.65488 33 O 0.00058 0.02646 0.02757 34 O 0.00011 0.00837 0.51091 35 O -0.03709 0.04376 -0.05032 36 O 0.03698 0.04364 -0.05079 37 O 0.00240 -0.02808 0.01043 38 O -0.00136 -0.01763 -0.07656 39 O 0.01600 -0.00127 -0.01164 40 O -0.01456 -0.00178 -0.01049 41 O 0.00362 0.00607 0.02967 42 O 0.06094 0.01321 -0.00063 43 O -0.06011 0.01266 -0.00017 44 O -0.00002 0.04788 1.42755 45 O 0.00003 -0.02966 1.43615 46 O 0.00001 -0.01598 1.40742 47 Ru 0.00004 -0.00368 1.63346 48 Ru -0.00009 -0.03660 -2.39341 49 Ru -0.00026 0.16704 -0.61349 50 Ru -0.00001 -0.03751 -0.33563 51 Ru -0.00035 -0.04243 -0.01024 52 Ru -0.00025 -0.00976 0.02780 53 Ru -0.00181 -0.05765 -0.02915 54 Ru -0.00741 0.00405 -0.02914 55 Ru 0.00002 0.00957 1.64747 56 Ru -0.00012 0.05909 -2.40436 57 Ru -0.00038 -0.01845 0.34291 58 Ru 0.00023 0.06665 -0.33625 59 Ru 0.00038 -0.00140 -0.02412 60 Ru -0.00002 -0.04061 0.02452 61 Ru -0.00116 0.05901 0.05761 62 Ru 0.00402 0.02919 0.03885 63 Ru -0.00000 -0.00511 1.64171 64 Ru -0.00001 -0.00865 -2.39458 65 Ru -0.00030 -0.06266 0.61343 66 Ru 0.00000 -0.04306 -0.28436 67 Ru 0.00021 0.04106 -0.02276 68 Ru 0.00155 -0.00897 0.02494 69 O -0.00565 0.05535 -0.02045 70 O 0.02659 -0.06201 0.03803 71 O 0.04841 0.01954 0.03986 72 Ru -0.00148 0.03734 0.09311 73 Ti 0.00004 -0.03696 0.00720 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ru Ru OO O O O Ru Ru OORu OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru OO OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197287 0.029315 20.146226 ( 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 -0.002022 -0.051983 23.394126 ( 0.0000, 0.0000, 0.0000) 9 O 3.198095 -0.021190 22.832213 ( 0.0000, 0.0000, 0.0000) 10 O 1.264100 1.539411 21.445767 ( 0.0000, 0.0000, 0.0000) 11 O 5.130870 1.539624 21.444637 ( 0.0000, 0.0000, 0.0000) 12 O -0.000333 -0.004486 25.788105 ( 0.0000, 0.0000, 0.0000) 13 O 4.422521 1.538543 24.680030 ( 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 3.197428 3.113009 20.192091 ( 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 -0.000910 3.079914 23.365818 ( 0.0000, 0.0000, 0.0000) 23 O 3.197882 3.136019 22.733712 ( 0.0000, 0.0000, 0.0000) 24 O 1.240945 4.666988 21.421543 ( 0.0000, 0.0000, 0.0000) 25 O 5.154308 4.666990 21.421015 ( 0.0000, 0.0000, 0.0000) 26 O -0.000928 3.084873 25.932021 ( 0.0000, 0.0000, 0.0000) 27 O 4.414621 4.655966 24.656885 ( 0.0000, 0.0000, 0.0000) 28 O 1.977791 4.655476 24.656033 ( 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 3.197520 6.225761 20.141867 ( 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 -0.001070 6.240485 23.396127 ( 0.0000, 0.0000, 0.0000) 38 O 3.197856 6.236383 22.639818 ( 0.0000, 0.0000, 0.0000) 39 O 1.248857 7.756510 21.419101 ( 0.0000, 0.0000, 0.0000) 40 O 5.146085 7.756442 21.418307 ( 0.0000, 0.0000, 0.0000) 41 O -0.003304 6.176856 25.796832 ( 0.0000, 0.0000, 0.0000) 42 O 4.400263 7.736257 24.747839 ( 0.0000, 0.0000, 0.0000) 43 O 1.993564 7.736683 24.748879 ( 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 -0.000515 0.001978 21.445874 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197510 1.568112 21.481518 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197620 -0.012026 24.987240 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000483 1.576457 24.709199 ( 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 -0.000208 3.095774 21.421938 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197686 4.678257 21.423603 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196900 3.084556 24.879073 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001717 4.582256 24.733712 ( 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 -0.000148 6.212496 21.441839 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001127 7.752705 24.741519 ( 0.0000, 0.0000, 0.0000) 69 O 3.200156 3.098302 26.577526 ( 0.0000, 0.0000, 0.0000) 70 O 3.203562 0.057839 26.686416 ( 0.0000, 0.0000, 0.0000) 71 O 1.971602 1.537711 24.678734 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196343 6.194749 24.493241 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197566 8.024234 21.472492 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:10:49 -1.90 +inf -530.811455 3 1 iter: 2 03:11:40 -2.79 -2.92 -530.832511 3 1 iter: 3 03:12:31 -3.39 -2.81 -530.877664 4 1 iter: 4 03:13:23 -3.56 -2.62 -530.963175 2 1 iter: 5 03:14:14 -3.94 -2.42 -530.800577 3 1 iter: 6 03:15:06 -4.63 -3.19 -530.795987 2 1 iter: 7 03:15:57 -4.65 -3.36 -530.793406 2 1 iter: 8 03:16:49 -4.71 -3.52 -530.794328 2 1 iter: 9 03:17:40 -4.96 -3.62 -530.795609 2 1 iter: 10 03:18:32 -5.14 -3.50 -530.798386 2 1 iter: 11 03:19:23 -5.21 -3.09 -530.793222 2 1 iter: 12 03:20:14 -5.68 -3.84 -530.792241 2 1 iter: 13 03:21:06 -6.22 -3.70 -530.792864 2 1 iter: 14 03:21:57 -6.31 -3.83 -530.792642 2 1 iter: 15 03:22:49 -6.21 -3.94 -530.793541 2 1 iter: 16 03:23:40 -6.76 -4.09 -530.792918 2 1 iter: 17 03:24:32 -6.51 -3.98 -530.793829 2 1 iter: 18 03:25:23 -6.65 -4.09 -530.792944 2 1 iter: 19 03:26:14 -6.87 -4.33 -530.793435 2 1 iter: 20 03:27:06 -7.25 -4.55 -530.793146 2 1 iter: 21 03:27:57 -7.69 -4.76 -530.793318 2 1 Converged after 21 iterations. Dipole moment: (-59.568827, -46.346824, -0.271572) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +404.317048 Potential: -569.994275 External: +0.000000 XC: -387.975674 Entropy (-ST): -1.766180 Local: +23.742674 -------------------------- Free energy: -531.676407 Extrapolated: -530.793318 Dipole-layer corrected work functions: 5.682731, 6.506657 eV Fermi level: -6.09469 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17310 0.45771 0 339 -6.13815 0.40463 0 340 -6.13267 0.39587 0 341 -6.01156 0.20224 1 338 -6.16308 0.44307 1 339 -6.12721 0.38705 1 340 -6.10549 0.35131 1 341 -6.07325 0.29773 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.02058 -0.31156 1 O 0.00019 -0.00876 0.48606 2 O -0.46769 0.00272 -0.66210 3 O 0.46772 0.00268 -0.66202 4 O 0.00130 -0.01233 -0.03544 5 O 0.00058 0.02079 0.57787 6 O -0.06545 -0.00224 -0.03037 7 O 0.06533 -0.00204 -0.03097 8 O 0.00239 0.00984 0.00797 9 O -0.00095 0.00290 0.05051 10 O -0.07166 -0.00629 -0.04670 11 O 0.06832 -0.00636 -0.04530 12 O 0.00080 0.06408 -0.00661 13 O 0.01069 0.00740 -0.00645 14 O -0.00003 0.01139 -0.34854 15 O 0.00013 -0.01391 0.52010 16 O -0.45346 -0.00347 -0.66175 17 O 0.45348 -0.00345 -0.66168 18 O 0.00189 -0.01521 -0.07628 19 O 0.00053 -0.07319 0.47036 20 O -0.06131 -0.01974 -0.05597 21 O 0.06115 -0.01970 -0.05656 22 O 0.00246 0.03523 0.06246 23 O -0.00388 -0.00749 -0.02101 24 O -0.03285 0.01432 -0.00513 25 O 0.03308 0.01397 -0.00492 26 O 0.00020 0.00785 -0.00093 27 O 0.04763 -0.01173 0.07677 28 O -0.04774 -0.01520 0.08164 29 O -0.00002 0.00415 -0.32086 30 O 0.00011 -0.03220 0.51017 31 O -0.45444 0.00005 -0.65522 32 O 0.45442 0.00005 -0.65516 33 O -0.00014 -0.01298 0.04931 34 O 0.00041 0.01652 0.50978 35 O -0.03412 0.05247 -0.04987 36 O 0.03400 0.05226 -0.05045 37 O 0.00266 -0.00243 -0.00206 38 O -0.00212 0.01913 -0.00702 39 O -0.04649 -0.00244 -0.01789 40 O 0.04685 -0.00345 -0.01582 41 O 0.00407 -0.02033 0.05810 42 O 0.03630 0.01460 0.02259 43 O -0.03812 0.01469 0.02366 44 O -0.00005 0.05084 1.43108 45 O -0.00000 -0.03244 1.43881 46 O 0.00002 -0.01786 1.40998 47 Ru 0.00006 -0.00464 1.63198 48 Ru -0.00006 -0.03669 -2.39409 49 Ru -0.00051 0.18467 -0.64034 50 Ru -0.00007 -0.04297 -0.33844 51 Ru 0.00249 -0.03630 0.00612 52 Ru 0.00174 -0.04084 0.04760 53 Ru -0.00141 0.04658 0.03418 54 Ru -0.00819 0.00170 -0.05751 55 Ru 0.00003 0.01068 1.64690 56 Ru -0.00013 0.06130 -2.40563 57 Ru -0.00051 -0.02739 0.33824 58 Ru 0.00018 0.06986 -0.33609 59 Ru 0.00154 0.01041 0.00932 60 Ru -0.00075 0.03660 0.03055 61 Ru -0.00078 0.00887 -0.09664 62 Ru 0.00333 0.02588 -0.02665 63 Ru 0.00000 -0.00511 1.64030 64 Ru -0.00002 -0.01050 -2.39743 65 Ru -0.00040 -0.06747 0.63735 66 Ru -0.00002 -0.04353 -0.28927 67 Ru 0.00039 -0.03079 -0.01192 68 Ru 0.00039 -0.01313 -0.03915 69 O -0.01401 0.02975 0.13850 70 O -0.00646 0.01976 -0.12510 71 O 0.00338 0.00563 0.01569 72 Ru 0.00275 0.07261 0.00319 73 Ti -0.00024 -0.09293 0.01495 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru OORu OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197363 0.023511 20.147019 ( 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 -0.001850 -0.051055 23.393802 ( 0.0000, 0.0000, 0.0000) 9 O 3.197997 -0.025973 22.827714 ( 0.0000, 0.0000, 0.0000) 10 O 1.262288 1.539161 21.443354 ( 0.0000, 0.0000, 0.0000) 11 O 5.132500 1.539393 21.442478 ( 0.0000, 0.0000, 0.0000) 12 O -0.000323 0.001425 25.786488 ( 0.0000, 0.0000, 0.0000) 13 O 4.423969 1.541582 24.669468 ( 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 3.197454 3.112770 20.190524 ( 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 -0.000772 3.087326 23.366562 ( 0.0000, 0.0000, 0.0000) 23 O 3.197583 3.137139 22.733198 ( 0.0000, 0.0000, 0.0000) 24 O 1.241108 4.668526 21.421898 ( 0.0000, 0.0000, 0.0000) 25 O 5.154042 4.668533 21.421516 ( 0.0000, 0.0000, 0.0000) 26 O -0.000831 3.084802 25.932386 ( 0.0000, 0.0000, 0.0000) 27 O 4.414771 4.655813 24.671625 ( 0.0000, 0.0000, 0.0000) 28 O 1.977797 4.655936 24.670901 ( 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 3.197521 6.226281 20.146245 ( 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 -0.000994 6.240964 23.397313 ( 0.0000, 0.0000, 0.0000) 38 O 3.197742 6.233182 22.649121 ( 0.0000, 0.0000, 0.0000) 39 O 1.246117 7.755942 21.418682 ( 0.0000, 0.0000, 0.0000) 40 O 5.148768 7.755843 21.418029 ( 0.0000, 0.0000, 0.0000) 41 O -0.003070 6.178690 25.799430 ( 0.0000, 0.0000, 0.0000) 42 O 4.400995 7.738339 24.751836 ( 0.0000, 0.0000, 0.0000) 43 O 1.992965 7.738741 24.752774 ( 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 -0.000487 0.001776 21.445204 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197460 1.565765 21.480920 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197561 -0.007782 24.977985 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000468 1.579304 24.704653 ( 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 -0.000228 3.097494 21.421975 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197588 4.677947 21.427880 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196866 3.084524 24.880444 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001503 4.584374 24.737191 ( 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 -0.000184 6.211468 21.442224 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001004 7.755309 24.741179 ( 0.0000, 0.0000, 0.0000) 69 O 3.198594 3.079196 26.581484 ( 0.0000, 0.0000, 0.0000) 70 O 3.202478 0.073048 26.674688 ( 0.0000, 0.0000, 0.0000) 71 O 1.970429 1.540501 24.668314 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196562 6.196591 24.503827 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197538 8.007978 21.469221 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:29:51 -2.26 +inf -530.827463 3 1 iter: 2 03:30:42 -2.77 -2.79 -533.691071 3 1 iter: 3 03:31:34 -3.07 -1.89 -530.800441 3 1 iter: 4 03:32:25 -3.74 -3.01 -530.814546 3 1 iter: 5 03:33:16 -4.41 -3.01 -530.797936 3 1 iter: 6 03:34:07 -4.70 -3.41 -530.794686 3 1 iter: 7 03:34:59 -5.16 -3.41 -530.795481 2 1 iter: 8 03:35:50 -5.20 -3.51 -530.799359 2 1 iter: 9 03:36:41 -5.51 -3.34 -530.796241 2 1 iter: 10 03:37:32 -5.36 -3.68 -530.795542 3 1 iter: 11 03:38:24 -5.42 -3.88 -530.797235 2 1 iter: 12 03:39:15 -5.79 -3.66 -530.796943 2 1 iter: 13 03:40:06 -6.01 -3.69 -530.795576 2 1 iter: 14 03:40:58 -6.48 -4.20 -530.796036 2 1 iter: 15 03:41:49 -6.70 -4.03 -530.795984 2 1 iter: 16 03:42:41 -6.86 -4.13 -530.795308 2 1 iter: 17 03:43:32 -6.98 -4.21 -530.795573 2 1 iter: 18 03:44:24 -6.93 -4.46 -530.795618 2 1 iter: 19 03:45:15 -6.84 -4.41 -530.795311 2 1 iter: 20 03:46:06 -7.48 -4.52 -530.795364 2 1 Converged after 20 iterations. Dipole moment: (-59.622146, -47.210500, -0.271741) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.989402 Potential: -569.743200 External: +0.000000 XC: -387.900326 Entropy (-ST): -1.768354 Local: +23.742937 -------------------------- Free energy: -531.679540 Extrapolated: -530.795364 Dipole-layer corrected work functions: 5.683123, 6.507561 eV Fermi level: -6.09534 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17339 0.45720 0 339 -6.13947 0.40571 0 340 -6.13277 0.39499 0 341 -6.01264 0.20285 1 338 -6.16256 0.44133 1 339 -6.12907 0.38902 1 340 -6.10589 0.35090 1 341 -6.07378 0.29753 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 -0.02082 -0.31293 1 O 0.00014 -0.00608 0.48804 2 O -0.46770 0.00265 -0.66200 3 O 0.46772 0.00262 -0.66194 4 O 0.00056 -0.00398 0.00212 5 O 0.00041 0.01612 0.56642 6 O -0.06751 -0.00563 -0.02743 7 O 0.06737 -0.00550 -0.02793 8 O 0.00190 0.00799 -0.00348 9 O -0.00018 -0.03450 0.00899 10 O -0.02649 0.00064 -0.02336 11 O 0.02715 0.00024 -0.02167 12 O 0.00093 0.02056 -0.01714 13 O -0.02279 0.02617 0.02243 14 O -0.00002 0.01079 -0.34818 15 O 0.00011 -0.01568 0.51983 16 O -0.45402 -0.00382 -0.66158 17 O 0.45404 -0.00381 -0.66152 18 O 0.00113 -0.01439 -0.01081 19 O 0.00033 -0.07292 0.46794 20 O -0.06132 -0.01511 -0.05588 21 O 0.06116 -0.01508 -0.05639 22 O 0.00144 0.00063 0.02564 23 O -0.00184 -0.04332 -0.01053 24 O -0.01113 -0.00212 -0.00070 25 O 0.01128 -0.00279 -0.00094 26 O 0.00042 -0.00135 -0.01229 27 O 0.02321 0.01506 -0.02929 28 O -0.00707 0.00840 -0.02000 29 O -0.00001 0.00406 -0.32157 30 O 0.00009 -0.03159 0.51918 31 O -0.45539 0.00043 -0.65518 32 O 0.45537 0.00043 -0.65513 33 O 0.00022 -0.00501 0.02480 34 O 0.00025 0.01437 0.51144 35 O -0.03712 0.04680 -0.05029 36 O 0.03699 0.04666 -0.05076 37 O 0.00272 -0.00982 0.00707 38 O -0.00195 -0.00586 -0.01134 39 O -0.00475 -0.00377 -0.01281 40 O 0.00550 -0.00420 -0.01182 41 O 0.00354 0.00537 0.03756 42 O 0.02991 0.01145 0.00735 43 O -0.03009 0.01153 0.00941 44 O -0.00004 0.04927 1.42903 45 O 0.00002 -0.03152 1.43744 46 O 0.00001 -0.01637 1.40876 47 Ru 0.00005 -0.00387 1.63296 48 Ru -0.00008 -0.03678 -2.39440 49 Ru -0.00040 0.17309 -0.61814 50 Ru -0.00000 -0.04013 -0.33695 51 Ru 0.00064 -0.01790 -0.00715 52 Ru 0.00042 -0.02343 0.01311 53 Ru -0.00059 0.00577 -0.02220 54 Ru -0.00457 0.01009 -0.02992 55 Ru 0.00002 0.00951 1.64723 56 Ru -0.00013 0.05954 -2.40465 57 Ru -0.00041 -0.02395 0.33703 58 Ru 0.00022 0.06719 -0.33883 59 Ru 0.00045 0.00135 -0.00640 60 Ru -0.00018 0.00023 0.01194 61 Ru 0.00062 0.03261 0.01681 62 Ru 0.00257 0.01604 0.00071 63 Ru -0.00000 -0.00475 1.64156 64 Ru -0.00000 -0.00922 -2.39557 65 Ru -0.00033 -0.06258 0.63116 66 Ru 0.00002 -0.04132 -0.28753 67 Ru 0.00028 0.00247 -0.01691 68 Ru 0.00052 0.00056 0.00486 69 O -0.00942 0.01616 0.02572 70 O -0.00130 -0.06995 0.00447 71 O 0.02402 0.02302 0.03883 72 Ru 0.00120 0.03107 0.01567 73 Ti -0.00010 -0.05466 0.00018 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru OORu OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197375 0.023022 20.147330 ( 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 -0.001816 -0.050862 23.393591 ( 0.0000, 0.0000, 0.0000) 9 O 3.197998 -0.026770 22.827755 ( 0.0000, 0.0000, 0.0000) 10 O 1.261868 1.539188 21.442753 ( 0.0000, 0.0000, 0.0000) 11 O 5.132949 1.539406 21.441906 ( 0.0000, 0.0000, 0.0000) 12 O -0.000289 0.001735 25.786017 ( 0.0000, 0.0000, 0.0000) 13 O 4.423471 1.542085 24.669785 ( 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 3.197477 3.112486 20.190544 ( 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 -0.000750 3.087352 23.366958 ( 0.0000, 0.0000, 0.0000) 23 O 3.197547 3.136209 22.732674 ( 0.0000, 0.0000, 0.0000) 24 O 1.240963 4.668530 21.421903 ( 0.0000, 0.0000, 0.0000) 25 O 5.154196 4.668523 21.421519 ( 0.0000, 0.0000, 0.0000) 26 O -0.000811 3.084709 25.932153 ( 0.0000, 0.0000, 0.0000) 27 O 4.415009 4.656238 24.671339 ( 0.0000, 0.0000, 0.0000) 28 O 1.977813 4.656208 24.670829 ( 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 3.197522 6.226460 20.146473 ( 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 -0.000946 6.240664 23.397266 ( 0.0000, 0.0000, 0.0000) 38 O 3.197707 6.232993 22.649040 ( 0.0000, 0.0000, 0.0000) 39 O 1.246043 7.755990 21.418383 ( 0.0000, 0.0000, 0.0000) 40 O 5.148866 7.755883 21.417749 ( 0.0000, 0.0000, 0.0000) 41 O -0.002996 6.178719 25.799929 ( 0.0000, 0.0000, 0.0000) 42 O 4.401598 7.738424 24.752330 ( 0.0000, 0.0000, 0.0000) 43 O 1.992359 7.738839 24.753319 ( 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 -0.000468 0.001476 21.445061 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197471 1.565236 21.481027 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197541 -0.007853 24.977659 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000547 1.579415 24.704256 ( 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 -0.000215 3.097640 21.421849 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197589 4.677533 21.428211 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196864 3.085106 24.880605 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001460 4.584728 24.737264 ( 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 -0.000173 6.211607 21.441772 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000994 7.755259 24.741262 ( 0.0000, 0.0000, 0.0000) 69 O 3.198578 3.079552 26.581574 ( 0.0000, 0.0000, 0.0000) 70 O 3.202513 0.071710 26.674631 ( 0.0000, 0.0000, 0.0000) 71 O 1.970950 1.540946 24.668982 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196575 6.197123 24.504566 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197539 8.006314 21.469664 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:48:00 -4.10 +inf -530.914601 3 1 iter: 2 03:48:51 -2.47 -2.59 -545.402873 4 1 iter: 3 03:49:42 -2.63 -1.51 -530.816768 4 1 iter: 4 03:50:34 -3.38 -2.96 -530.808712 3 1 iter: 5 03:51:25 -4.03 -3.23 -530.800133 3 1 iter: 6 03:52:16 -4.63 -3.68 -530.797053 2 1 iter: 7 03:53:07 -5.01 -3.75 -530.795957 2 1 iter: 8 03:53:59 -5.09 -3.69 -530.797261 2 1 iter: 9 03:54:50 -5.65 -3.92 -530.795210 2 1 iter: 10 03:55:41 -5.81 -3.80 -530.795976 2 1 iter: 11 03:56:32 -6.13 -4.30 -530.796120 2 1 iter: 12 03:57:24 -6.49 -4.33 -530.795560 2 1 iter: 13 03:58:15 -6.67 -4.47 -530.795550 2 1 iter: 14 03:59:06 -6.94 -4.64 -530.795470 2 1 iter: 15 03:59:58 -7.18 -4.65 -530.795455 2 1 iter: 16 04:00:50 -7.19 -4.64 -530.795832 2 1 iter: 17 04:01:41 -7.35 -4.27 -530.795737 2 1 iter: 18 04:02:32 -7.82 -4.69 -530.795571 2 1 Converged after 18 iterations. Dipole moment: (-59.636122, -47.068168, -0.272077) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.973819 Potential: -569.735339 External: +0.000000 XC: -387.893316 Entropy (-ST): -1.769075 Local: +23.743801 -------------------------- Free energy: -531.680109 Extrapolated: -530.795571 Dipole-layer corrected work functions: 5.682660, 6.508117 eV Fermi level: -6.09539 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17345 0.45720 0 339 -6.13890 0.40472 0 340 -6.13299 0.39528 0 341 -6.01300 0.20330 1 338 -6.16262 0.44134 1 339 -6.12910 0.38900 1 340 -6.10598 0.35097 1 341 -6.07400 0.29782 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.02044 -0.31228 1 O 0.00014 -0.00563 0.48608 2 O -0.46810 0.00267 -0.66188 3 O 0.46813 0.00263 -0.66182 4 O 0.00055 -0.00407 0.00262 5 O 0.00040 0.01441 0.56434 6 O -0.06733 -0.00602 -0.02780 7 O 0.06721 -0.00590 -0.02827 8 O 0.00202 0.00807 -0.00444 9 O -0.00042 -0.02871 0.01773 10 O -0.01834 -0.00523 -0.01683 11 O 0.01899 -0.00558 -0.01500 12 O -0.00005 0.01799 -0.01465 13 O -0.01446 0.02159 0.01573 14 O -0.00002 0.01041 -0.34751 15 O 0.00010 -0.01551 0.51811 16 O -0.45449 -0.00369 -0.66153 17 O 0.45451 -0.00368 -0.66148 18 O 0.00092 -0.01199 -0.01085 19 O 0.00033 -0.07036 0.46588 20 O -0.06201 -0.01455 -0.05413 21 O 0.06185 -0.01454 -0.05461 22 O 0.00182 -0.00090 0.01554 23 O -0.00202 -0.02782 -0.00270 24 O -0.00654 -0.00323 -0.00024 25 O 0.00671 -0.00364 -0.00030 26 O 0.00008 0.00334 -0.01061 27 O 0.01642 0.01402 -0.02759 28 O -0.00459 0.01006 -0.02023 29 O -0.00000 0.00394 -0.32116 30 O 0.00009 -0.03154 0.51790 31 O -0.45573 0.00029 -0.65513 32 O 0.45571 0.00029 -0.65508 33 O 0.00034 -0.00419 0.02794 34 O 0.00023 0.01326 0.50857 35 O -0.03619 0.04657 -0.05130 36 O 0.03607 0.04644 -0.05176 37 O 0.00275 -0.00545 0.00769 38 O -0.00191 -0.00450 0.00473 39 O -0.00507 -0.00616 -0.00870 40 O 0.00564 -0.00659 -0.00762 41 O 0.00340 0.00494 0.03607 42 O 0.01690 0.00749 0.00016 43 O -0.01658 0.00737 0.00212 44 O -0.00004 0.04890 1.43260 45 O 0.00002 -0.03099 1.44051 46 O 0.00002 -0.01645 1.41193 47 Ru 0.00005 -0.00402 1.63319 48 Ru -0.00007 -0.03653 -2.39299 49 Ru -0.00039 0.17162 -0.60836 50 Ru -0.00002 -0.04041 -0.33645 51 Ru 0.00065 -0.00974 -0.00628 52 Ru 0.00058 -0.02677 0.00798 53 Ru -0.00023 0.01974 -0.00809 54 Ru -0.00275 0.00754 -0.02271 55 Ru 0.00002 0.00983 1.64745 56 Ru -0.00013 0.05959 -2.40434 57 Ru -0.00037 -0.02356 0.34070 58 Ru 0.00022 0.06749 -0.33746 59 Ru 0.00050 0.00035 -0.00030 60 Ru -0.00015 0.00203 0.00965 61 Ru 0.00232 0.02765 0.01685 62 Ru 0.00298 0.00988 0.00655 63 Ru -0.00000 -0.00490 1.64177 64 Ru 0.00000 -0.00974 -2.39493 65 Ru -0.00032 -0.06289 0.63019 66 Ru 0.00001 -0.04089 -0.28829 67 Ru 0.00009 -0.00300 -0.00657 68 Ru -0.00000 0.00086 0.00278 69 O -0.00833 0.01781 0.03018 70 O -0.00232 -0.07019 -0.00527 71 O 0.01386 0.02040 0.03024 72 Ru 0.00192 0.02439 0.00329 73 Ti 0.00010 -0.04656 -0.00891 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru OO O O O Ru Ru OORu OOi O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197453 0.019908 20.147759 ( 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 -0.001665 -0.050257 23.392515 ( 0.0000, 0.0000, 0.0000) 9 O 3.198030 -0.031264 22.830528 ( 0.0000, 0.0000, 0.0000) 10 O 1.260268 1.538638 21.439667 ( 0.0000, 0.0000, 0.0000) 11 O 5.134752 1.538772 21.438908 ( 0.0000, 0.0000, 0.0000) 12 O -0.000122 0.002595 25.784421 ( 0.0000, 0.0000, 0.0000) 13 O 4.421147 1.543845 24.672126 ( 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 3.197594 3.110298 20.190232 ( 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 -0.000641 3.087029 23.368851 ( 0.0000, 0.0000, 0.0000) 23 O 3.197345 3.132130 22.730524 ( 0.0000, 0.0000, 0.0000) 24 O 1.240328 4.668484 21.421802 ( 0.0000, 0.0000, 0.0000) 25 O 5.154915 4.668453 21.421378 ( 0.0000, 0.0000, 0.0000) 26 O -0.000723 3.084151 25.930576 ( 0.0000, 0.0000, 0.0000) 27 O 4.416036 4.658064 24.667359 ( 0.0000, 0.0000, 0.0000) 28 O 1.977964 4.657241 24.667990 ( 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 3.197510 6.227226 20.148276 ( 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 -0.000683 6.239727 23.397276 ( 0.0000, 0.0000, 0.0000) 38 O 3.197495 6.232169 22.647688 ( 0.0000, 0.0000, 0.0000) 39 O 1.245311 7.755931 21.417141 ( 0.0000, 0.0000, 0.0000) 40 O 5.149705 7.755783 21.416590 ( 0.0000, 0.0000, 0.0000) 41 O -0.002525 6.178783 25.803234 ( 0.0000, 0.0000, 0.0000) 42 O 4.403730 7.738777 24.752967 ( 0.0000, 0.0000, 0.0000) 43 O 1.990198 7.739239 24.754261 ( 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 -0.000348 0.000292 21.443945 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197591 1.561389 21.482206 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197493 -0.007551 24.978605 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000886 1.578894 24.702226 ( 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 -0.000112 3.098074 21.421551 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197614 4.675568 21.429218 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196997 3.087468 24.881912 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001263 4.585987 24.738201 ( 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 -0.000109 6.211932 21.440729 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.001001 7.754748 24.741652 ( 0.0000, 0.0000, 0.0000) 69 O 3.198963 3.085481 26.583001 ( 0.0000, 0.0000, 0.0000) 70 O 3.202715 0.062428 26.676419 ( 0.0000, 0.0000, 0.0000) 71 O 1.973309 1.542768 24.673272 ( 0.0000, 0.0000, 0.0000) 72 Ru 3.196657 6.199422 24.504715 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197575 8.001318 21.469665 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:04:26 -3.03 +inf -530.829857 3 1 iter: 2 04:05:17 -2.68 -2.74 -536.755889 3 1 iter: 3 04:06:08 -2.84 -1.74 -530.804407 3 1 iter: 4 04:07:00 -3.75 -3.24 -530.803196 3 1 iter: 5 04:07:51 -4.13 -3.32 -530.796109 3 1 iter: 6 04:08:42 -4.57 -3.53 -530.795565 3 1 iter: 7 04:09:38 -5.17 -3.67 -530.795663 2 1 iter: 8 04:10:29 -5.43 -3.82 -530.796581 2 1 iter: 9 04:11:21 -5.58 -3.75 -530.795268 2 1 iter: 10 04:12:12 -5.91 -4.04 -530.796113 2 1 iter: 11 04:13:03 -6.00 -3.91 -530.795348 2 1 iter: 12 04:13:55 -6.08 -4.07 -530.795288 2 1 iter: 13 04:14:46 -6.34 -4.04 -530.795094 2 1 iter: 14 04:15:37 -6.86 -4.44 -530.795317 2 1 iter: 15 04:16:28 -7.09 -4.44 -530.795052 2 1 iter: 16 04:17:20 -7.37 -4.44 -530.795268 2 1 iter: 17 04:18:11 -7.47 -4.58 -530.795193 2 1 Converged after 17 iterations. Dipole moment: (-59.712572, -46.065304, -0.272685) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.673058 Potential: -569.481622 External: +0.000000 XC: -387.840376 Entropy (-ST): -1.772787 Local: +23.740141 -------------------------- Free energy: -531.681586 Extrapolated: -530.795193 Dipole-layer corrected work functions: 5.682485, 6.509789 eV Fermi level: -6.09614 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.17394 0.45683 0 339 -6.13819 0.40241 0 340 -6.13363 0.39510 0 341 -6.01443 0.20426 1 338 -6.16353 0.44159 1 339 -6.12990 0.38908 1 340 -6.10668 0.35089 1 341 -6.07490 0.29808 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=341, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.01936 -0.31168 1 O 0.00010 -0.00480 0.48597 2 O -0.46791 0.00267 -0.66080 3 O 0.46795 0.00264 -0.66075 4 O 0.00007 -0.00762 0.00301 5 O 0.00058 0.00608 0.54676 6 O -0.06811 -0.00878 -0.02844 7 O 0.06803 -0.00865 -0.02866 8 O 0.00284 0.00454 -0.00551 9 O -0.00235 0.00471 -0.01857 10 O 0.01565 -0.01494 0.01730 11 O -0.01440 -0.01431 0.01875 12 O -0.00399 0.00257 -0.01054 13 O 0.03162 0.00105 -0.00055 14 O -0.00002 0.00996 -0.34659 15 O 0.00006 -0.01472 0.52020 16 O -0.45448 -0.00359 -0.66050 17 O 0.45451 -0.00358 -0.66045 18 O -0.00042 -0.00052 0.00912 19 O 0.00057 -0.06517 0.45466 20 O -0.06434 -0.01228 -0.04986 21 O 0.06416 -0.01242 -0.05019 22 O 0.00275 -0.00630 -0.03931 23 O -0.00108 -0.00603 0.02519 24 O 0.01979 -0.01000 0.00227 25 O -0.02022 -0.01008 0.00326 26 O -0.00095 0.02015 -0.01011 27 O -0.00996 0.00354 0.02023 28 O -0.00140 0.01790 0.01446 29 O 0.00002 0.00274 -0.32208 30 O 0.00011 -0.03038 0.52000 31 O -0.45564 0.00018 -0.65410 32 O 0.45562 0.00017 -0.65405 33 O 0.00100 -0.02717 0.00758 34 O 0.00022 0.01253 0.49980 35 O -0.03588 0.04398 -0.05292 36 O 0.03576 0.04398 -0.05326 37 O 0.00267 0.01357 0.00919 38 O -0.00164 -0.00663 0.04442 39 O 0.01134 -0.00785 0.00419 40 O -0.01114 -0.00751 0.00534 41 O 0.00265 0.01321 0.01194 42 O -0.03186 -0.00390 -0.00860 43 O 0.03441 -0.00606 -0.00780 44 O -0.00006 0.04810 1.42969 45 O 0.00003 -0.03012 1.43694 46 O 0.00003 -0.01581 1.40780 47 Ru 0.00005 -0.00387 1.63398 48 Ru -0.00006 -0.03547 -2.39234 49 Ru -0.00042 0.16714 -0.59652 50 Ru -0.00012 -0.03883 -0.33943 51 Ru 0.00025 0.01260 -0.00336 52 Ru 0.00010 -0.01882 -0.02291 53 Ru 0.00065 0.03635 0.00732 54 Ru 0.00507 0.01256 0.00529 55 Ru 0.00002 0.00996 1.64822 56 Ru -0.00016 0.05881 -2.40409 57 Ru -0.00026 -0.02824 0.34416 58 Ru 0.00018 0.06634 -0.33888 59 Ru -0.00014 -0.00943 0.01303 60 Ru -0.00015 -0.00740 -0.02211 61 Ru 0.00824 0.03231 0.02170 62 Ru 0.00537 0.00719 -0.00102 63 Ru -0.00000 -0.00515 1.64319 64 Ru 0.00003 -0.01086 -2.39410 65 Ru -0.00034 -0.06303 0.64246 66 Ru -0.00001 -0.03919 -0.29310 67 Ru -0.00015 -0.01555 0.00958 68 Ru -0.00066 -0.00473 0.00810 69 O -0.00531 0.01351 0.01695 70 O -0.00244 -0.00960 -0.03380 71 O -0.04093 0.00224 -0.00010 72 Ru 0.00362 0.00570 -0.01812 73 Ti 0.00047 -0.02288 -0.00606 Writing to Ti-2_H-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.517 4.516 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 512.108 512.108 1.0% | Hamiltonian: 20.808 0.006 0.0% | Atomic: 2.907 0.033 0.0% | XC Correction: 2.874 2.874 0.0% | Calculate atomic Hamiltonians: 0.355 0.355 0.0% | Communicate: 8.721 8.721 0.0% | Hartree integrate/restrict: 0.120 0.120 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.147 2.025 0.0% | Communicate bwd 0: 0.578 0.578 0.0% | Communicate bwd 1: 0.647 0.647 0.0% | Communicate fwd 0: 0.536 0.536 0.0% | Communicate fwd 1: 0.652 0.652 0.0% | fft: 0.331 0.331 0.0% | fft2: 0.380 0.380 0.0% | XC 3D grid: 3.529 3.529 0.0% | vbar: 0.023 0.023 0.0% | LCAO initialization: 47.758 4.251 0.0% | LCAO eigensolver: 21.006 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.501 7.501 0.0% | Orbital Layouts: 13.433 13.433 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.049 0.049 0.0% | LCAO to grid: 19.326 19.326 0.0% | Set positions (LCAO WFS): 3.175 2.526 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: 0.344 0.344 0.0% | mktci: 0.300 0.300 0.0% | Redistribute: 0.048 0.048 0.0% | SCF-cycle: 51020.725 36.338 0.1% | Davidson: 50155.523 7985.018 14.9% |-----| Apply hamiltonian: 1032.833 1032.833 1.9% || Subspace diag: 7754.344 0.499 0.0% | calc_h_matrix: 2879.040 2004.367 3.7% || Apply hamiltonian: 874.673 874.673 1.6% || diagonalize: 388.158 388.158 0.7% | rotate_psi: 4486.646 4486.646 8.4% |--| calc. matrices: 20250.294 14352.867 26.8% |----------| Apply hamiltonian: 5897.427 5897.427 11.0% |---| diagonalize: 4168.502 4168.502 7.8% |--| rotate_psi: 8964.531 8964.531 16.8% |------| Density: 107.867 0.028 0.0% | Atomic density matrices: 11.903 11.903 0.0% | Mix: 3.709 3.709 0.0% | Multipole moments: 0.501 0.501 0.0% | Pseudo density: 91.725 91.704 0.2% | Symmetrize density: 0.022 0.022 0.0% | Hamiltonian: 490.893 0.144 0.0% | Atomic: 69.025 0.803 0.0% | XC Correction: 68.222 68.222 0.1% | Calculate atomic Hamiltonians: 7.867 7.867 0.0% | Communicate: 204.622 204.622 0.4% | Hartree integrate/restrict: 2.916 2.916 0.0% | Poisson: 121.819 48.250 0.1% | Communicate bwd 0: 13.583 13.583 0.0% | Communicate bwd 1: 15.049 15.049 0.0% | Communicate fwd 0: 12.718 12.718 0.0% | Communicate fwd 1: 15.147 15.147 0.0% | fft: 8.055 8.055 0.0% | fft2: 9.018 9.018 0.0% | XC 3D grid: 83.952 83.952 0.2% | vbar: 0.548 0.548 0.0% | Orthonormalize: 230.105 0.033 0.0% | calc_s_matrix: 39.913 39.913 0.1% | inverse-cholesky: 96.563 96.563 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 93.589 93.589 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1890.442 1890.442 3.5% || ------------------------------------------------------------------- Total: 53496.409 100.0% Memory usage: 503.48 MiB Date: Mon Jan 31 04:18:25 2022