___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node252.cluster Date: Thu Jan 13 07:28:42 2022 Arch: x86_64 Pid: 187205 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: 81.87 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 O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199381 -0.029720 20.151314 ( 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 0.064651 -0.028292 23.367548 ( 0.0000, 0.0000, 0.0000) 9 O 3.240932 -0.036396 22.748193 ( 0.0000, 0.0000, 0.0000) 10 O 1.242776 1.540674 21.415292 ( 0.0000, 0.0000, 0.0000) 11 O 5.163878 1.541955 21.446523 ( 0.0000, 0.0000, 0.0000) 12 O 0.115625 -0.023133 25.989720 ( 0.0000, 0.0000, 0.0000) 13 O 4.504032 1.563946 24.696162 ( 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 3.215003 3.090983 20.157020 ( 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 0.083199 3.132901 23.428999 ( 0.0000, 0.0000, 0.0000) 23 O 3.251576 3.112411 22.617401 ( 0.0000, 0.0000, 0.0000) 24 O 1.253456 4.637127 21.378374 ( 0.0000, 0.0000, 0.0000) 25 O 5.176466 4.640297 21.440051 ( 0.0000, 0.0000, 0.0000) 26 O 0.019127 3.058041 25.814434 ( 0.0000, 0.0000, 0.0000) 27 O 4.475028 4.699988 24.512878 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197777 6.223628 20.190206 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.111376 6.149354 23.404460 ( 0.0000, 0.0000, 0.0000) 37 O 3.155352 6.188861 22.613512 ( 0.0000, 0.0000, 0.0000) 38 O 1.243802 7.751842 21.422999 ( 0.0000, 0.0000, 0.0000) 39 O 5.158733 7.754226 21.439915 ( 0.0000, 0.0000, 0.0000) 40 O 0.123258 6.185299 25.793121 ( 0.0000, 0.0000, 0.0000) 41 O 4.562445 7.776296 24.700556 ( 0.0000, 0.0000, 0.0000) 42 O 2.052003 7.726327 24.737346 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001502 -0.018746 21.419888 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204122 1.458479 21.430508 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.285739 -0.053590 24.915871 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071554 1.472940 24.764712 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.015941 3.100071 21.445786 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213865 4.680837 21.397069 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.255748 3.033699 24.471915 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.046455 4.638202 24.740348 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.022335 6.202609 21.451852 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191859 7.754275 21.472217 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.116564 7.839462 24.748287 ( 0.0000, 0.0000, 0.0000) 69 O 3.477785 6.278435 26.794501 ( 0.0000, 0.0000, 0.0000) 70 O 2.223093 4.010726 25.560129 ( 0.0000, 0.0000, 0.0000) 71 O 3.257779 0.019831 26.600198 ( 0.0000, 0.0000, 0.0000) 72 O 2.053516 1.476427 24.582757 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.349371 6.265442 25.162698 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:30:33 +0.44 +inf -650.968301 3 1 iter: 2 07:31:29 +1.75 -1.05 -1933.825891 35 1 iter: 3 07:32:24 +0.10 -0.62 -593.710907 38 1 iter: 4 07:33:18 +1.12 -1.09 -644.911897 36 1 iter: 5 07:34:13 +1.16 -1.08 -658.952277 34 1 iter: 6 07:35:08 +0.60 -1.12 -588.401209 37 1 iter: 7 07:36:02 -0.32 -1.25 -543.216140 37 1 iter: 8 07:36:56 -0.89 -1.38 -547.607882 36 1 iter: 9 07:37:52 -0.70 -1.34 -562.611957 3 1 iter: 10 07:38:46 -1.09 -1.30 -537.749572 35 1 iter: 11 07:39:41 -1.17 -1.42 -532.090899 37 1 iter: 12 07:40:36 -1.44 -1.52 -530.391635 4 1 iter: 13 07:41:31 -1.74 -1.56 -530.133748 3 1 iter: 14 07:42:25 -1.83 -1.57 -529.891349 3 1 iter: 15 07:43:20 -1.81 -1.61 -531.448127 4 1 iter: 16 07:44:15 -1.86 -1.62 -534.375779 4 1 iter: 17 07:45:09 -1.98 -1.60 -529.226015 4 1 iter: 18 07:46:04 -1.89 -1.80 -540.872226 2 1 iter: 19 07:46:58 -2.07 -1.52 -529.384996 4 1 iter: 20 07:47:53 -2.43 -2.02 -529.230200 3 1 iter: 21 07:48:48 -2.66 -2.13 -531.217027 3 1 iter: 22 07:49:43 -2.96 -1.86 -529.915502 3 1 iter: 23 07:50:38 -3.13 -2.04 -529.860763 3 1 iter: 24 07:51:33 -3.03 -2.04 -529.081635 3 1 iter: 25 07:52:28 -3.21 -2.46 -529.069113 3 1 iter: 26 07:53:22 -3.48 -2.54 -529.048009 3 1 iter: 27 07:54:16 -3.48 -2.60 -529.005695 3 1 iter: 28 07:55:11 -3.60 -2.78 -529.007983 3 1 iter: 29 07:56:06 -4.11 -2.69 -529.000032 2 1 iter: 30 07:57:03 -4.13 -2.86 -528.985215 3 1 iter: 31 07:57:57 -4.17 -3.03 -528.997140 3 1 iter: 32 07:58:52 -4.47 -2.99 -528.988695 2 1 iter: 33 07:59:47 -4.98 -3.14 -528.993279 2 1 iter: 34 08:00:42 -4.80 -3.10 -528.996484 2 1 iter: 35 08:01:36 -5.03 -2.90 -528.988246 3 1 iter: 36 08:02:32 -4.99 -3.22 -528.988290 3 1 iter: 37 08:03:26 -5.00 -3.30 -528.992625 2 1 iter: 38 08:04:20 -5.14 -3.34 -528.989515 3 1 iter: 39 08:05:15 -5.16 -3.54 -528.992865 3 1 iter: 40 08:06:09 -5.20 -3.51 -528.988486 2 1 iter: 41 08:07:04 -5.45 -3.45 -528.992227 3 1 iter: 42 08:07:59 -5.81 -3.53 -528.989770 3 1 iter: 43 08:08:54 -6.23 -3.99 -528.989341 2 1 iter: 44 08:09:49 -6.38 -4.07 -528.989559 2 1 iter: 45 08:10:44 -6.56 -4.28 -528.989626 2 1 iter: 46 08:11:38 -6.56 -4.28 -528.989508 2 1 iter: 47 08:12:35 -6.44 -4.39 -528.990137 2 1 iter: 48 08:13:30 -6.93 -4.23 -528.989762 2 1 iter: 49 08:14:24 -6.92 -4.60 -528.989581 2 1 iter: 50 08:15:19 -7.72 -4.72 -528.989661 2 1 Converged after 50 iterations. Dipole moment: (-87.804013, -36.370209, -0.486725) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +411.977188 Potential: -575.335025 External: +0.000000 XC: -388.446884 Entropy (-ST): -1.795190 Local: +23.712656 -------------------------- Free energy: -529.887256 Extrapolated: -528.989661 Dipole-layer corrected work functions: 5.685055, 7.161736 eV Fermi level: -6.42340 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.50647 0.46434 0 339 -6.47194 0.41268 0 340 -6.41456 0.31862 0 341 -6.34407 0.20764 1 338 -6.48903 0.43895 1 339 -6.45114 0.37928 1 340 -6.42121 0.32969 1 341 -6.39893 0.29276 No gap Forces in eV/Ang: 0 O 0.00230 0.00396 -0.33501 1 O 0.00241 0.00860 0.53145 2 O -0.45250 -0.00359 -0.66330 3 O 0.45217 -0.00179 -0.66486 4 O 0.01590 -0.07965 -0.08591 5 O -0.03659 -0.03420 0.46870 6 O -0.00272 -0.00892 -0.07543 7 O 0.01291 0.00781 -0.05656 8 O -0.06618 0.04797 0.23754 9 O -0.03961 -0.07275 0.23732 10 O 0.20272 -0.06491 0.01715 11 O -0.03514 -0.07456 -0.03878 12 O -0.08009 0.07806 -0.10592 13 O -0.32635 -0.28333 -0.08227 14 O 0.00230 -0.00296 -0.32969 15 O -0.00066 0.03838 0.42538 16 O -0.45612 -0.00248 -0.65346 17 O 0.45554 -0.00250 -0.65555 18 O -0.04037 -0.16676 0.01651 19 O -0.06819 -0.08594 0.46354 20 O -0.05632 -0.00120 -0.01431 21 O 0.05240 -0.01443 -0.01059 22 O -0.01366 -0.05807 -0.09665 23 O -0.22145 -0.22152 0.04475 24 O 0.09302 0.08790 0.10528 25 O -0.02345 0.22329 -0.12333 26 O -0.38034 -0.06680 -0.05296 27 O -0.38607 -0.49765 0.12737 28 O -0.00275 -0.01145 -0.32644 29 O -0.00974 0.00514 0.51883 30 O -0.44802 0.00574 -0.65895 31 O 0.45236 0.00383 -0.65695 32 O 0.03809 -0.05415 -0.41055 33 O -0.03572 -0.01302 0.49723 34 O -0.00852 -0.03762 -0.04834 35 O 0.00741 -0.03218 -0.03997 36 O 0.12710 0.18402 0.09502 37 O 0.05546 0.02247 -0.09153 38 O 0.08560 0.10068 -0.04015 39 O -0.01651 -0.11332 0.00747 40 O 0.02444 0.12607 -0.10811 41 O -0.20544 -0.03056 0.06031 42 O 0.12741 0.28171 -0.00971 43 O -0.00148 -0.00618 1.43812 44 O 0.00736 0.00795 1.42344 45 O -0.00223 0.00600 1.40914 46 Ru 0.00056 0.00798 1.62891 47 Ru -0.00861 0.00901 -2.40276 48 Ru -0.00705 -0.02271 0.08400 49 Ru -0.00309 0.09102 -0.30642 50 Ru 0.05793 0.03668 0.05539 51 Ru -0.03681 0.50250 -0.02501 52 Ru -0.22362 -0.37222 -0.33941 53 Ru 0.53058 0.14543 -0.12666 54 Ru -0.00379 -0.00429 1.63910 55 Ru 0.00032 0.00837 -2.34845 56 Ru 0.01598 -0.14393 0.30468 57 Ru 0.01274 0.01022 -0.24526 58 Ru 0.08235 -0.22163 -0.04206 59 Ru 0.00680 -0.05581 0.01385 60 Ru 0.28923 0.85429 0.48339 61 Ru 0.45749 -0.54870 0.33386 62 Ru 0.00002 -0.00378 1.62946 63 Ru 0.00321 -0.03749 -2.39872 64 Ru 0.03405 0.05621 0.20597 65 Ru -0.00699 -0.07613 -0.31168 66 Ru -0.14997 -0.08639 -0.09243 67 Ru 0.25244 0.23313 -0.13434 68 Ru -0.03558 -0.06374 0.07342 69 O 0.01909 0.02115 -0.02147 70 O 0.14191 0.98081 -0.83595 71 O 0.07395 0.12401 0.17704 72 O -0.35258 -0.33933 0.24571 73 Ti 0.03253 -0.44189 0.46364 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199608 -0.030858 20.150087 ( 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 0.063706 -0.027607 23.370942 ( 0.0000, 0.0000, 0.0000) 9 O 3.240366 -0.037436 22.751583 ( 0.0000, 0.0000, 0.0000) 10 O 1.245672 1.539746 21.415537 ( 0.0000, 0.0000, 0.0000) 11 O 5.163376 1.540890 21.445969 ( 0.0000, 0.0000, 0.0000) 12 O 0.114481 -0.022018 25.988206 ( 0.0000, 0.0000, 0.0000) 13 O 4.499369 1.559899 24.694987 ( 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 3.214427 3.088601 20.157255 ( 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 0.083004 3.132071 23.427619 ( 0.0000, 0.0000, 0.0000) 23 O 3.248412 3.109246 22.618040 ( 0.0000, 0.0000, 0.0000) 24 O 1.254785 4.638382 21.379878 ( 0.0000, 0.0000, 0.0000) 25 O 5.176130 4.643487 21.438289 ( 0.0000, 0.0000, 0.0000) 26 O 0.013693 3.057087 25.813677 ( 0.0000, 0.0000, 0.0000) 27 O 4.469513 4.692879 24.514697 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198321 6.222854 20.184341 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.113192 6.151983 23.405817 ( 0.0000, 0.0000, 0.0000) 37 O 3.156144 6.189182 22.612204 ( 0.0000, 0.0000, 0.0000) 38 O 1.245025 7.753281 21.422425 ( 0.0000, 0.0000, 0.0000) 39 O 5.158497 7.752607 21.440021 ( 0.0000, 0.0000, 0.0000) 40 O 0.123607 6.187100 25.791576 ( 0.0000, 0.0000, 0.0000) 41 O 4.559510 7.775860 24.701417 ( 0.0000, 0.0000, 0.0000) 42 O 2.053823 7.730351 24.737207 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002329 -0.018222 21.420679 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203596 1.465658 21.430151 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.282544 -0.058908 24.911022 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.079134 1.475018 24.762903 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.017117 3.096904 21.445185 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213962 4.680040 21.397266 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.259880 3.045903 24.478820 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.039919 4.630363 24.745118 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.020192 6.201375 21.450532 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195465 7.757606 21.470298 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.116056 7.838552 24.749336 ( 0.0000, 0.0000, 0.0000) 69 O 3.478058 6.278737 26.794194 ( 0.0000, 0.0000, 0.0000) 70 O 2.225120 4.024737 25.548187 ( 0.0000, 0.0000, 0.0000) 71 O 3.258836 0.021603 26.602728 ( 0.0000, 0.0000, 0.0000) 72 O 2.048479 1.471580 24.586268 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.349836 6.259129 25.169321 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:17:30 -2.23 +inf -529.102078 3 1 iter: 2 08:18:24 -3.03 -2.91 -529.123909 3 1 iter: 3 08:19:19 -3.39 -2.67 -529.493298 3 1 iter: 4 08:20:14 -3.75 -2.30 -529.098642 3 1 iter: 5 08:21:08 -4.16 -2.84 -529.076031 3 1 iter: 6 08:22:03 -4.59 -3.31 -529.076371 2 1 iter: 7 08:22:58 -4.74 -3.32 -529.072444 3 1 iter: 8 08:23:53 -4.82 -3.24 -529.073242 2 1 iter: 9 08:24:48 -4.82 -3.57 -529.072976 2 1 iter: 10 08:25:44 -5.03 -3.65 -529.072673 3 1 iter: 11 08:26:38 -5.27 -3.57 -529.072496 3 1 iter: 12 08:27:35 -5.54 -3.71 -529.074761 3 1 iter: 13 08:28:29 -6.06 -3.64 -529.072097 2 1 iter: 14 08:29:24 -6.21 -4.02 -529.073276 2 1 iter: 15 08:30:19 -6.37 -3.86 -529.073065 2 1 iter: 16 08:31:13 -6.50 -3.94 -529.072452 2 1 iter: 17 08:32:08 -6.74 -4.22 -529.072594 2 1 iter: 18 08:33:03 -6.97 -4.03 -529.072844 2 1 iter: 19 08:33:57 -6.51 -4.10 -529.071424 2 1 iter: 20 08:34:52 -6.80 -3.98 -529.072097 2 1 iter: 21 08:35:48 -6.78 -4.51 -529.071948 2 1 iter: 22 08:36:42 -6.81 -4.50 -529.071834 2 1 iter: 23 08:37:37 -7.25 -4.33 -529.072033 2 1 iter: 24 08:38:32 -7.44 -4.67 -529.072124 2 1 Converged after 24 iterations. Dipole moment: (-88.020082, -36.128707, -0.484197) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +410.585758 Potential: -574.158162 External: +0.000000 XC: -388.354595 Entropy (-ST): -1.798075 Local: +23.753913 -------------------------- Free energy: -529.971161 Extrapolated: -529.072124 Dipole-layer corrected work functions: 5.684967, 7.153979 eV Fermi level: -6.41947 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.50306 0.46507 0 339 -6.46793 0.41256 0 340 -6.41598 0.32752 0 341 -6.34074 0.20850 1 338 -6.48455 0.43813 1 339 -6.44511 0.37582 1 340 -6.41735 0.32980 1 341 -6.39376 0.29071 No gap Forces in eV/Ang: 0 O 0.00223 0.00179 -0.33269 1 O 0.00287 0.00661 0.52937 2 O -0.45358 -0.00355 -0.66474 3 O 0.45319 -0.00190 -0.66640 4 O 0.02583 -0.00296 -0.05505 5 O -0.03429 -0.03362 0.47574 6 O 0.00079 -0.00893 -0.07832 7 O 0.01024 0.00620 -0.05873 8 O -0.04739 0.02610 0.20145 9 O -0.04773 -0.02999 0.15471 10 O 0.15641 -0.07360 0.02229 11 O -0.03006 -0.05893 -0.03652 12 O -0.08337 0.06917 -0.12405 13 O -0.25099 -0.18465 -0.10003 14 O 0.00171 -0.00443 -0.32792 15 O -0.00032 0.03685 0.43083 16 O -0.45677 -0.00232 -0.65477 17 O 0.45607 -0.00251 -0.65720 18 O -0.03945 -0.13306 0.01484 19 O -0.06179 -0.09519 0.47292 20 O -0.05233 -0.00509 -0.01620 21 O 0.04927 -0.01736 -0.01260 22 O 0.00129 -0.06238 -0.08160 23 O -0.19007 -0.15776 0.12600 24 O 0.05984 0.05453 0.09788 25 O -0.01649 0.13664 -0.11001 26 O -0.33527 -0.11859 0.01174 27 O -0.14775 -0.40681 0.12997 28 O -0.00256 -0.01211 -0.32425 29 O -0.00982 0.00440 0.51545 30 O -0.44928 0.00586 -0.66051 31 O 0.45347 0.00391 -0.65854 32 O 0.04189 -0.03184 -0.26918 33 O -0.04058 -0.01394 0.48882 34 O -0.00635 -0.03544 -0.05223 35 O 0.00491 -0.02977 -0.04539 36 O 0.10534 0.12596 0.07134 37 O 0.06039 0.04894 -0.13176 38 O 0.05212 0.06459 -0.04056 39 O 0.02527 -0.08245 0.00499 40 O 0.02592 0.07746 -0.09582 41 O -0.13411 -0.07616 0.05846 42 O 0.07175 0.15385 -0.00604 43 O -0.00122 -0.00441 1.43290 44 O 0.00776 0.00759 1.41769 45 O -0.00238 0.00701 1.40409 46 Ru 0.00036 0.00696 1.63393 47 Ru -0.00900 0.00962 -2.40929 48 Ru -0.00909 -0.02983 0.08464 49 Ru -0.00374 0.08844 -0.30833 50 Ru 0.05709 0.01354 0.06187 51 Ru -0.01901 0.29983 -0.00767 52 Ru -0.17042 -0.21584 -0.01170 53 Ru 0.31055 0.04791 -0.10775 54 Ru -0.00381 -0.00412 1.64354 55 Ru 0.00047 0.01013 -2.35707 56 Ru 0.01538 -0.14875 0.28840 57 Ru 0.01317 0.01545 -0.25034 58 Ru 0.06447 -0.11696 -0.04081 59 Ru -0.00537 0.00355 0.00179 60 Ru 0.39756 0.36315 0.18760 61 Ru 0.37977 -0.33311 0.26528 62 Ru -0.00007 -0.00341 1.63442 63 Ru 0.00313 -0.03852 -2.40660 64 Ru 0.03315 0.05544 0.18546 65 Ru -0.00409 -0.07380 -0.31127 66 Ru -0.06225 -0.03540 -0.02386 67 Ru 0.17769 0.13269 -0.09862 68 Ru -0.03390 -0.09049 0.05907 69 O 0.04316 0.01398 0.23166 70 O -0.14467 1.13040 -0.65197 71 O 0.06003 0.09066 -0.12122 72 O -0.22059 -0.13556 0.20437 73 Ti -0.04615 -0.39628 0.16382 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200326 -0.031547 20.148150 ( 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 0.062100 -0.026633 23.377428 ( 0.0000, 0.0000, 0.0000) 9 O 3.238959 -0.038692 22.756992 ( 0.0000, 0.0000, 0.0000) 10 O 1.250851 1.537547 21.416184 ( 0.0000, 0.0000, 0.0000) 11 O 5.162410 1.538953 21.444827 ( 0.0000, 0.0000, 0.0000) 12 O 0.111939 -0.019818 25.984527 ( 0.0000, 0.0000, 0.0000) 13 O 4.491051 1.553442 24.692045 ( 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 3.213204 3.084240 20.157725 ( 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 0.082927 3.130183 23.424988 ( 0.0000, 0.0000, 0.0000) 23 O 3.242313 3.103890 22.621287 ( 0.0000, 0.0000, 0.0000) 24 O 1.256887 4.640322 21.382951 ( 0.0000, 0.0000, 0.0000) 25 O 5.175568 4.648371 21.434797 ( 0.0000, 0.0000, 0.0000) 26 O 0.003016 3.053839 25.813534 ( 0.0000, 0.0000, 0.0000) 27 O 4.463104 4.679642 24.518680 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199582 6.221699 20.174949 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.116606 6.156315 23.408199 ( 0.0000, 0.0000, 0.0000) 37 O 3.157965 6.190483 22.608460 ( 0.0000, 0.0000, 0.0000) 38 O 1.246891 7.755551 21.421179 ( 0.0000, 0.0000, 0.0000) 39 O 5.158950 7.749827 21.440194 ( 0.0000, 0.0000, 0.0000) 40 O 0.124394 6.189865 25.788529 ( 0.0000, 0.0000, 0.0000) 41 O 4.554823 7.773870 24.703232 ( 0.0000, 0.0000, 0.0000) 42 O 2.056467 7.736087 24.736992 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004094 -0.017625 21.422534 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202872 1.476472 21.429779 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.276881 -0.066775 24.908107 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.090414 1.477254 24.759437 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.019242 3.092486 21.443919 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213891 4.679686 21.397416 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.271279 3.060917 24.486905 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.027617 4.618423 24.753823 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.017591 6.199887 21.449262 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201521 7.762476 21.466982 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.114999 7.835973 24.751267 ( 0.0000, 0.0000, 0.0000) 69 O 3.479199 6.279223 26.799355 ( 0.0000, 0.0000, 0.0000) 70 O 2.222899 4.058385 25.526673 ( 0.0000, 0.0000, 0.0000) 71 O 3.260793 0.024655 26.601320 ( 0.0000, 0.0000, 0.0000) 72 O 2.040656 1.465816 24.592884 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.349028 6.246568 25.176704 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:40:43 -1.84 +inf -529.921388 3 1 iter: 2 08:41:38 -1.56 -2.18 -595.000721 36 1 iter: 3 08:42:33 -1.81 -1.28 -529.270371 37 1 iter: 4 08:43:27 -2.59 -2.58 -529.221672 3 1 iter: 5 08:44:23 -3.18 -2.74 -529.195524 3 1 iter: 6 08:45:18 -3.54 -2.93 -529.192089 3 1 iter: 7 08:46:13 -4.08 -3.14 -529.187176 2 1 iter: 8 08:47:08 -4.11 -3.17 -529.183202 3 1 iter: 9 08:48:03 -4.11 -3.31 -529.193165 3 1 iter: 10 08:48:57 -4.65 -3.09 -529.182315 2 1 iter: 11 08:49:52 -4.78 -3.40 -529.183590 3 1 iter: 12 08:50:47 -4.82 -3.21 -529.185438 3 1 iter: 13 08:51:42 -4.95 -3.43 -529.182228 3 1 iter: 14 08:52:36 -5.11 -3.63 -529.180789 2 1 iter: 15 08:53:31 -5.67 -3.89 -529.182424 2 1 iter: 16 08:54:25 -5.90 -3.68 -529.180730 2 1 iter: 17 08:55:20 -6.15 -3.93 -529.181009 2 1 iter: 18 08:56:15 -6.21 -3.90 -529.181392 3 1 iter: 19 08:57:09 -6.43 -3.96 -529.181514 2 1 iter: 20 08:58:04 -6.39 -3.97 -529.180662 2 1 iter: 21 08:59:00 -6.43 -4.07 -529.181206 2 1 iter: 22 08:59:55 -6.51 -4.33 -529.180789 2 1 iter: 23 09:00:49 -6.61 -4.23 -529.180668 2 1 iter: 24 09:01:45 -6.97 -4.27 -529.180844 2 1 iter: 25 09:02:39 -7.08 -4.24 -529.181167 2 1 iter: 26 09:03:33 -7.39 -4.42 -529.180834 2 1 iter: 27 09:04:28 -7.64 -4.52 -529.181005 2 1 Converged after 27 iterations. Dipole moment: (-88.324916, -35.954048, -0.480786) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +409.152830 Potential: -572.987350 External: +0.000000 XC: -388.206120 Entropy (-ST): -1.802068 Local: +23.760669 -------------------------- Free energy: -530.082039 Extrapolated: -529.181005 Dipole-layer corrected work functions: 5.684394, 7.143059 eV Fermi level: -6.41373 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49910 0.46756 0 339 -6.46270 0.41337 0 340 -6.41950 0.34296 0 341 -6.33656 0.21075 1 338 -6.47949 0.43916 1 339 -6.43549 0.36946 1 340 -6.40913 0.32567 1 341 -6.38543 0.28648 No gap Forces in eV/Ang: 0 O 0.00219 -0.00183 -0.33089 1 O 0.00356 0.00365 0.52075 2 O -0.45365 -0.00290 -0.66455 3 O 0.45309 -0.00165 -0.66626 4 O 0.04007 0.08923 -0.00782 5 O -0.02990 -0.03233 0.48695 6 O 0.00371 -0.00821 -0.08103 7 O 0.00846 0.00385 -0.06084 8 O -0.02975 -0.00736 0.13140 9 O -0.05453 0.03027 0.00683 10 O 0.06165 -0.06981 0.02110 11 O -0.01193 -0.02612 -0.02735 12 O -0.08966 0.05676 -0.14071 13 O -0.10433 -0.08720 -0.09130 14 O 0.00074 -0.00675 -0.32814 15 O 0.00004 0.03455 0.43430 16 O -0.45603 -0.00254 -0.65430 17 O 0.45507 -0.00305 -0.65717 18 O -0.03520 -0.06605 0.01076 19 O -0.04995 -0.10939 0.48488 20 O -0.04929 -0.01290 -0.01740 21 O 0.04750 -0.02271 -0.01307 22 O 0.01888 -0.05988 -0.05259 23 O -0.12107 -0.05325 0.16480 24 O 0.00498 0.01547 0.07717 25 O 0.00394 0.01469 -0.07136 26 O -0.31423 -0.19873 0.10196 27 O 0.16963 -0.23524 0.12242 28 O -0.00230 -0.01257 -0.32235 29 O -0.01016 0.00298 0.50600 30 O -0.44929 0.00611 -0.66029 31 O 0.45331 0.00422 -0.65846 32 O 0.05186 0.00342 -0.10134 33 O -0.04354 -0.01496 0.47838 34 O -0.00436 -0.03106 -0.05730 35 O 0.00254 -0.02523 -0.05248 36 O 0.06961 0.04482 0.03437 37 O 0.07642 0.08327 -0.17006 38 O 0.01027 0.01643 -0.03843 39 O 0.08279 -0.03012 0.00412 40 O 0.01821 0.01333 -0.05655 41 O -0.06682 -0.13873 0.06680 42 O -0.01055 -0.02870 0.01486 43 O -0.00065 -0.00024 1.43614 44 O 0.00811 0.00672 1.41973 45 O -0.00264 0.00739 1.40764 46 Ru 0.00007 0.00635 1.63435 47 Ru -0.00941 0.01104 -2.40831 48 Ru -0.01146 -0.03373 0.08804 49 Ru -0.00547 0.08391 -0.30707 50 Ru 0.04711 -0.01201 0.06143 51 Ru 0.01116 -0.00651 0.02452 52 Ru -0.06243 -0.01427 0.10290 53 Ru -0.01344 -0.05803 -0.06616 54 Ru -0.00376 -0.00383 1.64329 55 Ru 0.00102 0.01197 -2.35924 56 Ru 0.01491 -0.15831 0.27318 57 Ru 0.01369 0.02333 -0.25561 58 Ru 0.02799 0.01865 -0.03244 59 Ru -0.01232 0.05306 -0.01427 60 Ru 0.34048 -0.12520 -0.05115 61 Ru 0.34554 -0.06745 0.14918 62 Ru -0.00016 -0.00381 1.63449 63 Ru 0.00291 -0.03963 -2.40565 64 Ru 0.03189 0.04991 0.14998 65 Ru 0.00006 -0.07046 -0.30708 66 Ru 0.05633 0.02337 0.06524 67 Ru 0.06046 0.02285 -0.04118 68 Ru -0.04623 -0.13241 0.02133 69 O 0.06149 0.02280 0.27299 70 O -0.41800 1.28423 -0.58844 71 O 0.04710 0.06221 -0.19477 72 O -0.01910 0.10863 0.16563 73 Ti -0.16745 -0.35933 0.07947 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201176 -0.031220 20.146811 ( 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 0.060730 -0.026067 23.382879 ( 0.0000, 0.0000, 0.0000) 9 O 3.237535 -0.039239 22.760524 ( 0.0000, 0.0000, 0.0000) 10 O 1.254750 1.535495 21.416780 ( 0.0000, 0.0000, 0.0000) 11 O 5.161698 1.537465 21.443836 ( 0.0000, 0.0000, 0.0000) 12 O 0.109414 -0.017833 25.980809 ( 0.0000, 0.0000, 0.0000) 13 O 4.484715 1.548221 24.689359 ( 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 3.212077 3.080806 20.158131 ( 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 0.083041 3.128404 23.422784 ( 0.0000, 0.0000, 0.0000) 23 O 3.237234 3.099902 22.624722 ( 0.0000, 0.0000, 0.0000) 24 O 1.258295 4.641775 21.385669 ( 0.0000, 0.0000, 0.0000) 25 O 5.175269 4.651736 21.431888 ( 0.0000, 0.0000, 0.0000) 26 O -0.007122 3.049808 25.814391 ( 0.0000, 0.0000, 0.0000) 27 O 4.460396 4.668840 24.522420 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200915 6.220981 20.167690 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.119496 6.159599 23.410082 ( 0.0000, 0.0000, 0.0000) 37 O 3.159915 6.192112 22.604456 ( 0.0000, 0.0000, 0.0000) 38 O 1.248238 7.757214 21.420005 ( 0.0000, 0.0000, 0.0000) 39 O 5.160019 7.747738 21.440356 ( 0.0000, 0.0000, 0.0000) 40 O 0.125051 6.191831 25.786061 ( 0.0000, 0.0000, 0.0000) 41 O 4.550990 7.771262 24.705093 ( 0.0000, 0.0000, 0.0000) 42 O 2.058102 7.739599 24.737042 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005672 -0.017319 21.424303 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202515 1.483487 21.429789 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.272665 -0.072169 24.905981 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.097694 1.478293 24.756578 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.020870 3.089702 21.442800 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213763 4.679835 21.397384 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.281296 3.070346 24.492363 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.016002 4.609775 24.760905 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.016383 6.199079 21.449009 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.206047 7.766013 21.464429 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.113818 7.833016 24.752684 ( 0.0000, 0.0000, 0.0000) 69 O 3.480477 6.279822 26.804264 ( 0.0000, 0.0000, 0.0000) 70 O 2.217955 4.092448 25.506294 ( 0.0000, 0.0000, 0.0000) 71 O 3.262550 0.027316 26.599727 ( 0.0000, 0.0000, 0.0000) 72 O 2.035361 1.462881 24.598872 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.346891 6.234814 25.183458 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:06:39 -2.03 +inf -529.552267 3 1 iter: 2 09:07:35 -1.95 -2.39 -558.617708 3 1 iter: 3 09:08:30 -2.22 -1.42 -529.336716 4 1 iter: 4 09:09:24 -2.82 -2.61 -529.295554 3 1 iter: 5 09:10:19 -3.62 -2.83 -529.269105 3 1 iter: 6 09:11:14 -3.93 -3.14 -529.269114 3 1 iter: 7 09:12:08 -4.49 -3.23 -529.266056 3 1 iter: 8 09:13:02 -4.31 -3.22 -529.272818 3 1 iter: 9 09:13:57 -4.51 -3.16 -529.268167 2 1 iter: 10 09:14:52 -4.73 -3.27 -529.263807 2 1 iter: 11 09:15:47 -4.90 -3.26 -529.261238 3 1 iter: 12 09:16:42 -5.24 -3.59 -529.266546 3 1 iter: 13 09:17:37 -5.39 -3.47 -529.261977 3 1 iter: 14 09:18:33 -5.82 -3.97 -529.261843 2 1 iter: 15 09:19:27 -5.99 -3.81 -529.262498 2 1 iter: 16 09:20:22 -6.44 -4.00 -529.262403 2 1 iter: 17 09:21:17 -6.56 -4.15 -529.262228 2 1 iter: 18 09:22:12 -6.37 -4.13 -529.263056 2 1 iter: 19 09:23:06 -6.70 -4.12 -529.262687 2 1 iter: 20 09:24:02 -6.59 -4.11 -529.261999 2 1 iter: 21 09:24:56 -6.74 -4.08 -529.262474 2 1 iter: 22 09:25:50 -6.86 -4.59 -529.262571 2 1 iter: 23 09:26:45 -7.22 -4.54 -529.262304 2 1 iter: 24 09:27:40 -7.63 -4.73 -529.262407 2 1 Converged after 24 iterations. Dipole moment: (-88.482364, -36.006049, -0.478776) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +408.146291 Potential: -572.173830 External: +0.000000 XC: -388.103669 Entropy (-ST): -1.804991 Local: +23.771295 -------------------------- Free energy: -530.164902 Extrapolated: -529.262407 Dipole-layer corrected work functions: 5.684190, 7.136757 eV Fermi level: -6.41047 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49683 0.46894 0 339 -6.46083 0.41553 0 340 -6.42297 0.35414 0 341 -6.33503 0.21323 1 338 -6.47746 0.44097 1 339 -6.42966 0.36521 1 340 -6.40158 0.31853 1 341 -6.37871 0.28084 No gap Forces in eV/Ang: 0 O 0.00233 -0.00482 -0.32987 1 O 0.00378 0.00060 0.51447 2 O -0.45417 -0.00276 -0.66475 3 O 0.45343 -0.00187 -0.66644 4 O 0.04950 0.13352 0.02150 5 O -0.02609 -0.03137 0.49604 6 O 0.00621 -0.00760 -0.08487 7 O 0.00649 0.00187 -0.06446 8 O -0.02770 -0.02964 0.06020 9 O -0.05160 0.06594 -0.08290 10 O -0.00851 -0.05468 0.01725 11 O 0.00545 -0.00101 -0.01403 12 O -0.09350 0.04925 -0.14461 13 O -0.01345 -0.03637 -0.09266 14 O 0.00014 -0.00836 -0.32856 15 O 0.00018 0.03277 0.43679 16 O -0.45583 -0.00227 -0.65430 17 O 0.45475 -0.00301 -0.65744 18 O -0.02990 -0.01311 0.01030 19 O -0.04011 -0.11929 0.49310 20 O -0.04725 -0.01968 -0.01987 21 O 0.04626 -0.02705 -0.01436 22 O 0.03209 -0.05470 -0.03286 23 O -0.07158 0.02763 0.19034 24 O -0.03182 -0.00572 0.05809 25 O 0.02531 -0.05738 -0.03460 26 O -0.31630 -0.22137 0.17172 27 O 0.40709 -0.10196 0.15816 28 O -0.00217 -0.01243 -0.32112 29 O -0.01050 0.00291 0.49913 30 O -0.44975 0.00625 -0.66023 31 O 0.45358 0.00448 -0.65853 32 O 0.04230 0.00855 0.01049 33 O -0.04204 -0.01532 0.47403 34 O -0.00240 -0.02689 -0.06310 35 O 0.00043 -0.02122 -0.05896 36 O 0.04983 0.00079 0.01065 37 O 0.08992 0.09896 -0.19204 38 O -0.01378 -0.01101 -0.03192 39 O 0.11656 0.00610 0.00838 40 O 0.00423 -0.02750 -0.02049 41 O -0.04999 -0.18236 0.07717 42 O -0.06821 -0.14651 0.03082 43 O -0.00018 0.00200 1.43807 44 O 0.00806 0.00581 1.42121 45 O -0.00279 0.00846 1.40952 46 Ru -0.00015 0.00493 1.63448 47 Ru -0.00935 0.01131 -2.40881 48 Ru -0.01216 -0.03275 0.08511 49 Ru -0.00701 0.07911 -0.30581 50 Ru 0.03299 -0.02266 0.05699 51 Ru 0.03334 -0.19571 0.05046 52 Ru 0.03295 0.10590 0.17932 53 Ru -0.23241 -0.10961 -0.01693 54 Ru -0.00364 -0.00353 1.64293 55 Ru 0.00146 0.01437 -2.36260 56 Ru 0.01457 -0.16533 0.26417 57 Ru 0.01394 0.03032 -0.25974 58 Ru -0.00355 0.09957 -0.01956 59 Ru -0.00965 0.06615 -0.02186 60 Ru 0.20366 -0.38764 -0.14985 61 Ru 0.36167 0.08569 0.07010 62 Ru -0.00021 -0.00325 1.63416 63 Ru 0.00275 -0.04079 -2.40787 64 Ru 0.03100 0.04500 0.11360 65 Ru 0.00281 -0.06847 -0.30416 66 Ru 0.12803 0.05411 0.11984 67 Ru -0.02066 -0.04989 -0.00503 68 Ru -0.06382 -0.15705 -0.00489 69 O 0.07301 0.03364 0.29752 70 O -0.55146 1.36243 -0.62867 71 O 0.03888 0.04983 -0.22698 72 O 0.13050 0.23186 0.15019 73 Ti -0.26890 -0.35337 0.03605 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202093 -0.030533 20.145777 ( 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 0.059391 -0.025725 23.387466 ( 0.0000, 0.0000, 0.0000) 9 O 3.236192 -0.039449 22.763125 ( 0.0000, 0.0000, 0.0000) 10 O 1.257862 1.533671 21.417313 ( 0.0000, 0.0000, 0.0000) 11 O 5.161183 1.536263 21.443013 ( 0.0000, 0.0000, 0.0000) 12 O 0.106919 -0.015967 25.977170 ( 0.0000, 0.0000, 0.0000) 13 O 4.479403 1.543551 24.686739 ( 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 3.211035 3.077982 20.158525 ( 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 0.083276 3.126732 23.420826 ( 0.0000, 0.0000, 0.0000) 23 O 3.232769 3.096802 22.628253 ( 0.0000, 0.0000, 0.0000) 24 O 1.259318 4.643008 21.388122 ( 0.0000, 0.0000, 0.0000) 25 O 5.175199 4.654361 21.429431 ( 0.0000, 0.0000, 0.0000) 26 O -0.017079 3.045724 25.815893 ( 0.0000, 0.0000, 0.0000) 27 O 4.460006 4.659623 24.526466 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202098 6.220297 20.161637 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.122132 6.162409 23.411696 ( 0.0000, 0.0000, 0.0000) 37 O 3.161951 6.193830 22.600370 ( 0.0000, 0.0000, 0.0000) 38 O 1.249338 7.758590 21.418934 ( 0.0000, 0.0000, 0.0000) 39 O 5.161366 7.746049 21.440564 ( 0.0000, 0.0000, 0.0000) 40 O 0.125538 6.193373 25.784025 ( 0.0000, 0.0000, 0.0000) 41 O 4.547336 7.768312 24.707020 ( 0.0000, 0.0000, 0.0000) 42 O 2.059150 7.741930 24.737254 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.007057 -0.017103 21.425970 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202381 1.488573 21.430055 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.269514 -0.076345 24.904382 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.102732 1.478884 24.754302 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.022141 3.087717 21.441849 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213685 4.680040 21.397288 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.289448 3.077351 24.497000 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004409 4.602704 24.767053 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.015856 6.198553 21.449257 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.209689 7.768805 21.462280 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.112476 7.829909 24.753806 ( 0.0000, 0.0000, 0.0000) 69 O 3.481817 6.280528 26.809052 ( 0.0000, 0.0000, 0.0000) 70 O 2.212079 4.126277 25.485773 ( 0.0000, 0.0000, 0.0000) 71 O 3.264190 0.029818 26.598148 ( 0.0000, 0.0000, 0.0000) 72 O 2.031635 1.461064 24.604595 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.343819 6.223364 25.189893 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:29:50 -2.13 +inf -529.425380 3 1 iter: 2 09:30:46 -2.44 -2.65 -537.818961 3 1 iter: 3 09:31:40 -2.72 -1.62 -529.352868 4 1 iter: 4 09:32:35 -3.54 -3.10 -529.344989 2 1 iter: 5 09:33:30 -4.00 -3.23 -529.341897 3 1 iter: 6 09:34:25 -4.32 -3.33 -529.338449 3 1 iter: 7 09:35:20 -4.54 -3.26 -529.339222 3 1 iter: 8 09:36:17 -4.62 -3.42 -529.338118 2 1 iter: 9 09:37:13 -4.73 -3.62 -529.336535 2 1 iter: 10 09:38:08 -4.91 -3.38 -529.358252 2 1 iter: 11 09:39:04 -4.99 -2.99 -529.336899 2 1 iter: 12 09:39:59 -5.23 -3.74 -529.335855 3 1 iter: 13 09:40:54 -5.91 -3.79 -529.337146 3 1 iter: 14 09:41:49 -6.08 -3.95 -529.336412 2 1 iter: 15 09:42:43 -6.26 -3.95 -529.336706 2 1 iter: 16 09:43:38 -6.15 -4.17 -529.337325 2 1 iter: 17 09:44:33 -6.60 -4.14 -529.336406 2 1 iter: 18 09:45:27 -6.38 -3.96 -529.337395 2 1 iter: 19 09:46:22 -6.53 -4.04 -529.337339 2 1 iter: 20 09:47:17 -6.70 -4.23 -529.336594 2 1 iter: 21 09:48:12 -7.27 -4.43 -529.336927 2 1 iter: 22 09:49:06 -7.84 -4.73 -529.336863 2 1 Converged after 22 iterations. Dipole moment: (-88.544290, -36.157652, -0.476880) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +407.374151 Potential: -571.566848 External: +0.000000 XC: -388.026878 Entropy (-ST): -1.807478 Local: +23.786450 -------------------------- Free energy: -530.240602 Extrapolated: -529.336863 Dipole-layer corrected work functions: 5.684129, 7.130941 eV Fermi level: -6.40754 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49375 0.46874 0 339 -6.45983 0.41856 0 340 -6.42448 0.36151 0 341 -6.33352 0.21531 1 338 -6.47563 0.44263 1 339 -6.42521 0.36272 1 340 -6.39497 0.31242 1 341 -6.37123 0.27348 No gap Forces in eV/Ang: 0 O 0.00257 -0.00703 -0.32868 1 O 0.00371 -0.00109 0.50963 2 O -0.45473 -0.00216 -0.66482 3 O 0.45381 -0.00158 -0.66647 4 O 0.05689 0.15713 0.03875 5 O -0.02242 -0.03050 0.50354 6 O 0.00836 -0.00647 -0.08857 7 O 0.00466 0.00064 -0.06796 8 O -0.02317 -0.04693 -0.00834 9 O -0.04593 0.08589 -0.14149 10 O -0.05686 -0.04007 0.01094 11 O 0.01906 0.01994 -0.00283 12 O -0.08964 0.03092 -0.13551 13 O 0.05166 -0.00833 -0.10066 14 O -0.00027 -0.00950 -0.32945 15 O 0.00027 0.03134 0.43911 16 O -0.45561 -0.00245 -0.65424 17 O 0.45452 -0.00338 -0.65754 18 O -0.02199 0.03047 0.00939 19 O -0.03154 -0.12676 0.49991 20 O -0.04567 -0.02576 -0.02223 21 O 0.04520 -0.03089 -0.01552 22 O 0.04715 -0.05245 -0.02135 23 O -0.05109 0.09703 0.21316 24 O -0.05719 -0.02162 0.03806 25 O 0.04174 -0.10262 -0.01318 26 O -0.28307 -0.21674 0.23396 27 O 0.58930 -0.06456 0.19726 28 O -0.00203 -0.01254 -0.31988 29 O -0.01074 0.00211 0.49357 30 O -0.45019 0.00628 -0.66016 31 O 0.45383 0.00467 -0.65857 32 O 0.02300 0.01570 0.13569 33 O -0.03904 -0.01602 0.47230 34 O -0.00077 -0.02317 -0.06746 35 O -0.00120 -0.01774 -0.06333 36 O 0.03702 -0.03217 -0.01389 37 O 0.09371 0.10089 -0.20571 38 O -0.02981 -0.02779 -0.02639 39 O 0.13780 0.03223 0.01234 40 O -0.01445 -0.06103 0.01177 41 O -0.04329 -0.21446 0.07335 42 O -0.10854 -0.22870 0.04292 43 O 0.00020 0.00485 1.43854 44 O 0.00783 0.00489 1.42100 45 O -0.00287 0.00827 1.40985 46 Ru -0.00034 0.00464 1.63490 47 Ru -0.00902 0.01243 -2.40977 48 Ru -0.01200 -0.02950 0.08181 49 Ru -0.00827 0.07530 -0.30391 50 Ru 0.01996 -0.02749 0.04803 51 Ru 0.04795 -0.32565 0.07212 52 Ru 0.11182 0.18291 0.22792 53 Ru -0.39495 -0.14111 0.02161 54 Ru -0.00349 -0.00321 1.64330 55 Ru 0.00173 0.01570 -2.36594 56 Ru 0.01396 -0.17131 0.25874 57 Ru 0.01409 0.03589 -0.26231 58 Ru -0.02819 0.15434 -0.00913 59 Ru -0.00566 0.06519 -0.02515 60 Ru 0.06782 -0.56439 -0.21560 61 Ru 0.39902 0.19031 0.01119 62 Ru -0.00023 -0.00373 1.63409 63 Ru 0.00263 -0.04207 -2.40914 64 Ru 0.03005 0.03980 0.08125 65 Ru 0.00489 -0.06691 -0.30061 66 Ru 0.17549 0.07502 0.15504 67 Ru -0.08157 -0.10228 0.02199 68 Ru -0.08136 -0.17024 -0.03213 69 O 0.07741 0.03823 0.32311 70 O -0.66708 1.39989 -0.74093 71 O 0.03520 0.04429 -0.23744 72 O 0.24709 0.32680 0.11050 73 Ti -0.35250 -0.34669 0.00289 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203040 -0.029757 20.144862 ( 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 0.058107 -0.025507 23.391423 ( 0.0000, 0.0000, 0.0000) 9 O 3.234935 -0.039548 22.765310 ( 0.0000, 0.0000, 0.0000) 10 O 1.260586 1.532010 21.417777 ( 0.0000, 0.0000, 0.0000) 11 O 5.160779 1.535239 21.442294 ( 0.0000, 0.0000, 0.0000) 12 O 0.104523 -0.014304 25.973717 ( 0.0000, 0.0000, 0.0000) 13 O 4.474629 1.539106 24.684102 ( 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 3.210084 3.075534 20.158904 ( 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 0.083624 3.125110 23.418978 ( 0.0000, 0.0000, 0.0000) 23 O 3.228490 3.094271 22.631850 ( 0.0000, 0.0000, 0.0000) 24 O 1.260156 4.644117 21.390363 ( 0.0000, 0.0000, 0.0000) 25 O 5.175252 4.656669 21.427165 ( 0.0000, 0.0000, 0.0000) 26 O -0.026520 3.041855 25.817820 ( 0.0000, 0.0000, 0.0000) 27 O 4.460868 4.650671 24.530765 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203073 6.219669 20.156670 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.124637 6.164950 23.413089 ( 0.0000, 0.0000, 0.0000) 37 O 3.163955 6.195483 22.596296 ( 0.0000, 0.0000, 0.0000) 38 O 1.250320 7.759843 21.417929 ( 0.0000, 0.0000, 0.0000) 39 O 5.162807 7.744569 21.440803 ( 0.0000, 0.0000, 0.0000) 40 O 0.125851 6.194653 25.782280 ( 0.0000, 0.0000, 0.0000) 41 O 4.543745 7.765212 24.708851 ( 0.0000, 0.0000, 0.0000) 42 O 2.059913 7.743689 24.737550 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.008309 -0.016905 21.427517 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202344 1.492738 21.430472 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.267010 -0.079986 24.903002 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.106584 1.479305 24.752360 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.023208 3.086104 21.440999 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213651 4.680169 21.397185 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.296254 3.083226 24.501246 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.007335 4.596406 24.772674 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.015626 6.198157 21.449707 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.212842 7.771208 21.460355 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.111018 7.826798 24.754692 ( 0.0000, 0.0000, 0.0000) 69 O 3.483138 6.281249 26.813832 ( 0.0000, 0.0000, 0.0000) 70 O 2.205593 4.159536 25.464519 ( 0.0000, 0.0000, 0.0000) 71 O 3.265782 0.032257 26.596702 ( 0.0000, 0.0000, 0.0000) 72 O 2.028795 1.459872 24.609857 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.340206 6.212177 25.196088 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:51:18 -2.17 +inf -529.501773 3 1 iter: 2 09:52:12 -2.43 -2.64 -538.756538 3 1 iter: 3 09:53:07 -2.69 -1.60 -529.421228 4 1 iter: 4 09:54:03 -3.46 -3.10 -529.416959 3 1 iter: 5 09:54:57 -4.02 -3.25 -529.413174 3 1 iter: 6 09:55:54 -4.37 -3.16 -529.410236 3 1 iter: 7 09:56:48 -4.52 -3.42 -529.408670 2 1 iter: 8 09:57:43 -4.58 -3.51 -529.407843 3 1 iter: 9 09:58:38 -4.77 -3.31 -529.424492 2 1 iter: 10 09:59:32 -5.00 -3.06 -529.410004 2 1 iter: 11 10:00:26 -5.00 -3.53 -529.405749 3 1 iter: 12 10:01:21 -5.48 -3.56 -529.407404 3 1 iter: 13 10:02:16 -5.81 -3.76 -529.406811 3 1 iter: 14 10:03:10 -6.06 -4.00 -529.406695 2 1 iter: 15 10:04:05 -6.15 -3.95 -529.407515 2 1 iter: 16 10:05:00 -6.48 -4.16 -529.407361 2 1 iter: 17 10:05:55 -6.75 -4.27 -529.406781 2 1 iter: 18 10:06:50 -6.46 -4.11 -529.407581 2 1 iter: 19 10:07:45 -6.78 -4.32 -529.407998 2 1 iter: 20 10:08:39 -6.68 -3.91 -529.407414 2 1 iter: 21 10:09:34 -7.07 -4.51 -529.407354 2 1 iter: 22 10:10:29 -7.59 -4.64 -529.407355 2 1 Converged after 22 iterations. Dipole moment: (-88.577273, -36.328843, -0.475329) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.683564 Potential: -571.027203 External: +0.000000 XC: -387.963194 Entropy (-ST): -1.809203 Local: +23.804080 -------------------------- Free energy: -530.311957 Extrapolated: -529.407355 Dipole-layer corrected work functions: 5.683706, 7.125814 eV Fermi level: -6.40476 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.48950 0.46667 0 339 -6.45849 0.42079 0 340 -6.42437 0.36591 0 341 -6.33222 0.21747 1 338 -6.47395 0.44425 1 339 -6.42165 0.36142 1 340 -6.38982 0.30848 1 341 -6.36297 0.26468 No gap Forces in eV/Ang: 0 O 0.00286 -0.00922 -0.32824 1 O 0.00341 -0.00320 0.50499 2 O -0.45497 -0.00226 -0.66489 3 O 0.45391 -0.00194 -0.66649 4 O 0.06151 0.17792 0.05499 5 O -0.01911 -0.02983 0.51035 6 O 0.01047 -0.00554 -0.09168 7 O 0.00285 -0.00060 -0.07075 8 O -0.01259 -0.07522 -0.07881 9 O -0.04100 0.10277 -0.19368 10 O -0.09664 -0.02790 0.00748 11 O 0.03010 0.03683 0.00816 12 O -0.08124 0.00018 -0.13036 13 O 0.12049 0.01478 -0.10345 14 O -0.00064 -0.01054 -0.33032 15 O 0.00040 0.02996 0.44071 16 O -0.45512 -0.00220 -0.65419 17 O 0.45410 -0.00330 -0.65757 18 O -0.01103 0.08206 0.00296 19 O -0.02399 -0.13300 0.50437 20 O -0.04396 -0.03063 -0.02371 21 O 0.04400 -0.03393 -0.01612 22 O 0.06525 -0.04805 -0.01347 23 O -0.02833 0.17283 0.21698 24 O -0.07956 -0.04055 0.01555 25 O 0.05605 -0.13978 0.00038 26 O -0.21857 -0.22253 0.27384 27 O 0.76575 0.04611 0.21518 28 O -0.00203 -0.01230 -0.31927 29 O -0.01083 0.00236 0.48907 30 O -0.45035 0.00646 -0.66003 31 O 0.45376 0.00505 -0.65852 32 O 0.00637 0.03003 0.25494 33 O -0.03638 -0.01637 0.47157 34 O 0.00053 -0.02008 -0.06975 35 O -0.00249 -0.01475 -0.06591 36 O 0.02632 -0.07534 -0.03709 37 O 0.08613 0.08834 -0.20086 38 O -0.04125 -0.04399 -0.01948 39 O 0.15474 0.05631 0.01585 40 O -0.03237 -0.09865 0.04473 41 O -0.02644 -0.23176 0.05732 42 O -0.14618 -0.30788 0.05361 43 O 0.00052 0.00633 1.44069 44 O 0.00755 0.00377 1.42279 45 O -0.00292 0.00938 1.41165 46 Ru -0.00053 0.00369 1.63501 47 Ru -0.00853 0.01244 -2.40876 48 Ru -0.01131 -0.02596 0.07794 49 Ru -0.00929 0.07120 -0.30218 50 Ru 0.01003 -0.03136 0.03990 51 Ru 0.05881 -0.42555 0.09298 52 Ru 0.17821 0.24345 0.27318 53 Ru -0.52872 -0.16497 0.05649 54 Ru -0.00331 -0.00329 1.64324 55 Ru 0.00182 0.01750 -2.36646 56 Ru 0.01327 -0.17736 0.25466 57 Ru 0.01408 0.04173 -0.26452 58 Ru -0.04634 0.19518 -0.00119 59 Ru -0.00290 0.05883 -0.02327 60 Ru -0.06646 -0.71771 -0.27662 61 Ru 0.44168 0.26683 -0.03610 62 Ru -0.00019 -0.00307 1.63364 63 Ru 0.00256 -0.04282 -2.40954 64 Ru 0.02900 0.03599 0.05195 65 Ru 0.00664 -0.06535 -0.29748 66 Ru 0.21299 0.09207 0.18147 67 Ru -0.13071 -0.14075 0.04379 68 Ru -0.09314 -0.17595 -0.05225 69 O 0.07873 0.03602 0.34588 70 O -0.73332 1.33690 -0.78976 71 O 0.03079 0.03664 -0.24457 72 O 0.34546 0.41221 0.07323 73 Ti -0.41319 -0.32409 -0.01537 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204032 -0.028806 20.144068 ( 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 0.056925 -0.025581 23.394801 ( 0.0000, 0.0000, 0.0000) 9 O 3.233701 -0.039520 22.767102 ( 0.0000, 0.0000, 0.0000) 10 O 1.263042 1.530423 21.418225 ( 0.0000, 0.0000, 0.0000) 11 O 5.160457 1.534332 21.441660 ( 0.0000, 0.0000, 0.0000) 12 O 0.102189 -0.012949 25.970250 ( 0.0000, 0.0000, 0.0000) 13 O 4.470404 1.534762 24.681418 ( 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 3.209231 3.073539 20.159209 ( 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 0.084153 3.123509 23.417152 ( 0.0000, 0.0000, 0.0000) 23 O 3.224339 3.092402 22.635454 ( 0.0000, 0.0000, 0.0000) 24 O 1.260824 4.645064 21.392426 ( 0.0000, 0.0000, 0.0000) 25 O 5.175422 4.658727 21.424943 ( 0.0000, 0.0000, 0.0000) 26 O -0.035379 3.037848 25.820041 ( 0.0000, 0.0000, 0.0000) 27 O 4.463266 4.642796 24.535203 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203920 6.219194 20.152685 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.127096 6.167108 23.414300 ( 0.0000, 0.0000, 0.0000) 37 O 3.165870 6.196984 22.592283 ( 0.0000, 0.0000, 0.0000) 38 O 1.251237 7.760979 21.416976 ( 0.0000, 0.0000, 0.0000) 39 O 5.164399 7.743268 21.441074 ( 0.0000, 0.0000, 0.0000) 40 O 0.126008 6.195604 25.780806 ( 0.0000, 0.0000, 0.0000) 41 O 4.540284 7.761974 24.710507 ( 0.0000, 0.0000, 0.0000) 42 O 2.060373 7.744799 24.737939 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009504 -0.016731 21.429015 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202384 1.496223 21.431079 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.265004 -0.083233 24.901943 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.109442 1.479562 24.750679 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.024159 3.084761 21.440195 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213638 4.680211 21.397119 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.301959 3.087973 24.505056 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.019684 4.590555 24.778015 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.015674 6.197887 21.450354 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.215662 7.773374 21.458570 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.109453 7.823625 24.755436 ( 0.0000, 0.0000, 0.0000) 69 O 3.484474 6.281931 26.818853 ( 0.0000, 0.0000, 0.0000) 70 O 2.198621 4.192319 25.442687 ( 0.0000, 0.0000, 0.0000) 71 O 3.267360 0.034661 26.595228 ( 0.0000, 0.0000, 0.0000) 72 O 2.026702 1.459377 24.614857 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.336096 6.201084 25.202311 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:12:41 -2.19 +inf -529.521366 3 1 iter: 2 10:13:36 -2.58 -2.73 -534.886001 3 1 iter: 3 10:14:31 -2.85 -1.76 -529.493811 3 1 iter: 4 10:15:25 -3.65 -3.09 -529.491923 2 1 iter: 5 10:16:20 -4.03 -3.07 -529.482932 3 1 iter: 6 10:17:14 -4.35 -3.33 -529.480263 3 1 iter: 7 10:18:08 -4.72 -3.29 -529.484621 3 1 iter: 8 10:19:03 -4.69 -3.34 -529.479804 2 1 iter: 9 10:19:57 -4.71 -3.57 -529.478792 2 1 iter: 10 10:20:52 -5.20 -3.27 -529.481460 2 1 iter: 11 10:21:47 -5.33 -3.46 -529.478167 2 1 iter: 12 10:22:42 -5.10 -3.75 -529.476936 3 1 iter: 13 10:23:37 -5.66 -3.71 -529.477784 3 1 iter: 14 10:24:32 -5.95 -3.73 -529.477574 2 1 iter: 15 10:25:27 -6.24 -3.91 -529.477674 2 1 iter: 16 10:26:22 -6.09 -4.00 -529.479005 2 1 iter: 17 10:27:17 -6.60 -4.04 -529.477943 2 1 iter: 18 10:28:11 -6.77 -4.14 -529.478400 2 1 iter: 19 10:29:06 -6.74 -4.23 -529.478539 2 1 iter: 20 10:30:00 -6.71 -4.33 -529.478374 2 1 iter: 21 10:30:54 -6.89 -4.51 -529.478684 2 1 iter: 22 10:31:49 -7.24 -4.39 -529.478253 2 1 iter: 23 10:32:43 -7.67 -4.59 -529.478598 2 1 Converged after 23 iterations. Dipole moment: (-88.628180, -36.496943, -0.473564) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +406.100993 Potential: -570.576183 External: +0.000000 XC: -387.909872 Entropy (-ST): -1.810906 Local: +23.811918 -------------------------- Free energy: -530.384050 Extrapolated: -529.478598 Dipole-layer corrected work functions: 5.683455, 7.120209 eV Fermi level: -6.40183 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.48459 0.46390 0 339 -6.45581 0.42118 0 340 -6.42309 0.36862 0 341 -6.33057 0.21934 1 338 -6.47192 0.44558 1 339 -6.41830 0.36072 1 340 -6.38557 0.30630 1 341 -6.35485 0.25643 No gap Forces in eV/Ang: 0 O 0.00316 -0.01080 -0.32790 1 O 0.00298 -0.00457 0.50219 2 O -0.45446 -0.00199 -0.66464 3 O 0.45330 -0.00188 -0.66621 4 O 0.06665 0.18946 0.06894 5 O -0.01604 -0.02890 0.51738 6 O 0.01286 -0.00421 -0.09343 7 O 0.00081 -0.00132 -0.07237 8 O -0.00798 -0.10289 -0.12954 9 O -0.03535 0.11190 -0.23070 10 O -0.12520 -0.02095 0.00810 11 O 0.03872 0.05165 0.02049 12 O -0.08351 -0.02529 -0.13638 13 O 0.19761 0.03017 -0.11256 14 O -0.00090 -0.01141 -0.33146 15 O 0.00045 0.02896 0.44337 16 O -0.45391 -0.00229 -0.65386 17 O 0.45302 -0.00350 -0.65726 18 O -0.00091 0.12324 0.00187 19 O -0.01680 -0.13863 0.51039 20 O -0.04270 -0.03522 -0.02375 21 O 0.04296 -0.03651 -0.01513 22 O 0.08194 -0.04561 0.00029 23 O 0.00582 0.22600 0.18919 24 O -0.09612 -0.05417 -0.00338 25 O 0.06787 -0.16521 0.01058 26 O -0.20466 -0.20257 0.30064 27 O 0.87759 0.17314 0.23264 28 O -0.00192 -0.01228 -0.31867 29 O -0.01082 0.00198 0.48643 30 O -0.44986 0.00650 -0.65960 31 O 0.45300 0.00531 -0.65815 32 O 0.00439 0.03963 0.31977 33 O -0.03214 -0.01660 0.47311 34 O 0.00186 -0.01728 -0.07100 35 O -0.00384 -0.01235 -0.06683 36 O 0.01874 -0.10410 -0.05648 37 O 0.07953 0.06950 -0.19181 38 O -0.04834 -0.05307 -0.01365 39 O 0.16691 0.07555 0.02222 40 O -0.05776 -0.12884 0.07546 41 O 0.00007 -0.22952 0.03697 42 O -0.16991 -0.36559 0.06456 43 O 0.00079 0.00821 1.44369 44 O 0.00718 0.00289 1.42506 45 O -0.00294 0.00939 1.41414 46 Ru -0.00071 0.00343 1.63396 47 Ru -0.00793 0.01314 -2.40742 48 Ru -0.01024 -0.02133 0.07389 49 Ru -0.01046 0.06778 -0.29947 50 Ru -0.00038 -0.03272 0.02830 51 Ru 0.06943 -0.50357 0.11216 52 Ru 0.23726 0.29005 0.30204 53 Ru -0.63818 -0.17774 0.08326 54 Ru -0.00310 -0.00319 1.64222 55 Ru 0.00179 0.01861 -2.36631 56 Ru 0.01269 -0.18221 0.25227 57 Ru 0.01410 0.04655 -0.26495 58 Ru -0.06485 0.22914 0.00596 59 Ru 0.00103 0.05429 -0.02242 60 Ru -0.19343 -0.84553 -0.32110 61 Ru 0.46022 0.33821 -0.08484 62 Ru -0.00014 -0.00321 1.63204 63 Ru 0.00254 -0.04372 -2.40811 64 Ru 0.02725 0.03184 0.02786 65 Ru 0.00842 -0.06416 -0.29324 66 Ru 0.24092 0.10274 0.20107 67 Ru -0.17269 -0.17308 0.06626 68 Ru -0.10732 -0.18295 -0.07439 69 O 0.08580 0.04042 0.36419 70 O -0.85080 1.37724 -0.87294 71 O 0.02656 0.02766 -0.23578 72 O 0.39573 0.48353 0.08160 73 Ti -0.45686 -0.30258 -0.00444 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.205029 -0.027870 20.143341 ( 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 0.055781 -0.025829 23.397900 ( 0.0000, 0.0000, 0.0000) 9 O 3.232524 -0.039491 22.768757 ( 0.0000, 0.0000, 0.0000) 10 O 1.265376 1.528880 21.418687 ( 0.0000, 0.0000, 0.0000) 11 O 5.160171 1.533503 21.441110 ( 0.0000, 0.0000, 0.0000) 12 O 0.099862 -0.011780 25.966773 ( 0.0000, 0.0000, 0.0000) 13 O 4.466685 1.530503 24.678711 ( 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 3.208455 3.071783 20.159507 ( 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 0.084771 3.121945 23.415435 ( 0.0000, 0.0000, 0.0000) 23 O 3.220461 3.090791 22.638686 ( 0.0000, 0.0000, 0.0000) 24 O 1.261427 4.645939 21.394353 ( 0.0000, 0.0000, 0.0000) 25 O 5.175641 4.660700 21.422772 ( 0.0000, 0.0000, 0.0000) 26 O -0.044088 3.034109 25.822273 ( 0.0000, 0.0000, 0.0000) 27 O 4.465970 4.635906 24.539631 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204784 6.218777 20.148935 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.129499 6.169110 23.415399 ( 0.0000, 0.0000, 0.0000) 37 O 3.167685 6.198283 22.588454 ( 0.0000, 0.0000, 0.0000) 38 O 1.252137 7.762084 21.416070 ( 0.0000, 0.0000, 0.0000) 39 O 5.165992 7.742065 21.441386 ( 0.0000, 0.0000, 0.0000) 40 O 0.125991 6.196394 25.779520 ( 0.0000, 0.0000, 0.0000) 41 O 4.537061 7.758912 24.711968 ( 0.0000, 0.0000, 0.0000) 42 O 2.060762 7.745686 24.738378 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010626 -0.016548 21.430409 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202466 1.499430 21.431772 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.263295 -0.086306 24.900943 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.111854 1.479828 24.749134 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025010 3.083541 21.439435 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213651 4.680197 21.397074 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.306850 3.092200 24.508693 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.031915 4.585046 24.783043 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.015794 6.197636 21.451034 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.218275 7.775404 21.456919 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.107836 7.820488 24.756054 ( 0.0000, 0.0000, 0.0000) 69 O 3.485831 6.282629 26.823850 ( 0.0000, 0.0000, 0.0000) 70 O 2.191102 4.224855 25.420666 ( 0.0000, 0.0000, 0.0000) 71 O 3.268894 0.036979 26.593941 ( 0.0000, 0.0000, 0.0000) 72 O 2.024689 1.459170 24.619965 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.331931 6.190313 25.208673 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:34:54 -2.22 +inf -529.834146 3 1 iter: 2 10:35:49 -1.91 -2.33 -562.953649 4 1 iter: 3 10:36:44 -2.16 -1.38 -530.032362 4 1 iter: 4 10:37:38 -2.83 -2.30 -529.604025 3 1 iter: 5 10:38:32 -3.30 -2.78 -529.569717 3 1 iter: 6 10:39:27 -3.73 -2.93 -529.552290 3 1 iter: 7 10:40:22 -4.32 -3.36 -529.552596 2 1 iter: 8 10:41:18 -4.46 -3.30 -529.551279 3 1 iter: 9 10:42:13 -4.48 -3.33 -529.545679 3 1 iter: 10 10:43:07 -5.00 -3.50 -529.549078 3 1 iter: 11 10:44:02 -5.20 -3.53 -529.544883 3 1 iter: 12 10:44:57 -5.20 -3.63 -529.545422 3 1 iter: 13 10:45:51 -5.26 -3.74 -529.544769 2 1 iter: 14 10:46:47 -5.81 -3.74 -529.545212 2 1 iter: 15 10:47:41 -6.26 -3.97 -529.545216 2 1 iter: 16 10:48:35 -6.18 -3.95 -529.547000 2 1 iter: 17 10:49:31 -6.46 -3.91 -529.545527 2 1 iter: 18 10:50:25 -6.63 -4.23 -529.546231 2 1 iter: 19 10:51:20 -6.82 -4.31 -529.545860 2 1 iter: 20 10:52:15 -6.62 -4.47 -529.546528 2 1 iter: 21 10:53:09 -6.89 -4.17 -529.546292 2 1 iter: 22 10:54:06 -7.34 -4.44 -529.546264 2 1 iter: 23 10:55:01 -7.37 -4.41 -529.545842 2 1 iter: 24 10:55:55 -7.82 -4.78 -529.546135 2 1 Converged after 24 iterations. Dipole moment: (-88.646698, -36.637416, -0.471442) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +405.526740 Potential: -570.120413 External: +0.000000 XC: -387.863031 Entropy (-ST): -1.813082 Local: +23.817110 -------------------------- Free energy: -530.452676 Extrapolated: -529.546135 Dipole-layer corrected work functions: 5.683775, 7.114090 eV Fermi level: -6.39893 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.48037 0.46203 0 339 -6.45169 0.41928 0 340 -6.42124 0.37036 0 341 -6.32883 0.22106 1 338 -6.46953 0.44634 1 339 -6.41491 0.35991 1 340 -6.38192 0.30505 1 341 -6.34782 0.24996 No gap Forces in eV/Ang: 0 O 0.00352 -0.01248 -0.32787 1 O 0.00243 -0.00636 0.49926 2 O -0.45539 -0.00203 -0.66543 3 O 0.45418 -0.00209 -0.66698 4 O 0.07053 0.20249 0.08174 5 O -0.01313 -0.02823 0.52288 6 O 0.01457 -0.00307 -0.09654 7 O -0.00049 -0.00210 -0.07519 8 O 0.00045 -0.13185 -0.16928 9 O -0.03164 0.12069 -0.26481 10 O -0.15133 -0.01462 0.00687 11 O 0.04693 0.06375 0.02946 12 O -0.08990 -0.05468 -0.14793 13 O 0.29383 0.06095 -0.10838 14 O -0.00119 -0.01219 -0.33260 15 O 0.00053 0.02827 0.44534 16 O -0.45414 -0.00199 -0.65461 17 O 0.45342 -0.00331 -0.65802 18 O 0.00869 0.16535 -0.00334 19 O -0.01023 -0.14405 0.51359 20 O -0.04167 -0.03908 -0.02539 21 O 0.04226 -0.03861 -0.01591 22 O 0.09727 -0.04086 0.01764 23 O 0.03801 0.27205 0.15939 24 O -0.10962 -0.06673 -0.02200 25 O 0.07613 -0.19188 0.01835 26 O -0.15892 -0.17027 0.32838 27 O 0.98353 0.25450 0.25875 28 O -0.00187 -0.01206 -0.31863 29 O -0.01085 0.00196 0.48351 30 O -0.45079 0.00640 -0.66025 31 O 0.45364 0.00544 -0.65886 32 O 0.00855 0.04856 0.36943 33 O -0.02877 -0.01634 0.47399 34 O 0.00267 -0.01473 -0.07307 35 O -0.00458 -0.01017 -0.06876 36 O 0.00668 -0.14360 -0.07516 37 O 0.07903 0.05608 -0.18392 38 O -0.05328 -0.06412 -0.00916 39 O 0.17686 0.09401 0.02510 40 O -0.08125 -0.16072 0.10623 41 O 0.02718 -0.21756 0.01746 42 O -0.19346 -0.42412 0.07426 43 O 0.00101 0.00913 1.44325 44 O 0.00680 0.00216 1.42416 45 O -0.00294 0.01004 1.41314 46 Ru -0.00090 0.00257 1.63345 47 Ru -0.00727 0.01356 -2.40924 48 Ru -0.00895 -0.01715 0.06881 49 Ru -0.01152 0.06419 -0.29798 50 Ru -0.00834 -0.03511 0.01701 51 Ru 0.07916 -0.57032 0.12821 52 Ru 0.28970 0.33143 0.33032 53 Ru -0.73944 -0.18867 0.09958 54 Ru -0.00287 -0.00295 1.64170 55 Ru 0.00170 0.02030 -2.36945 56 Ru 0.01210 -0.18710 0.24859 57 Ru 0.01390 0.05170 -0.26652 58 Ru -0.07913 0.25787 0.00940 59 Ru 0.00415 0.05087 -0.02351 60 Ru -0.32537 -0.95393 -0.35939 61 Ru 0.46070 0.41691 -0.13886 62 Ru -0.00009 -0.00282 1.63098 63 Ru 0.00261 -0.04492 -2.41100 64 Ru 0.02589 0.02881 0.00238 65 Ru 0.00994 -0.06304 -0.29029 66 Ru 0.26707 0.11373 0.21597 67 Ru -0.20894 -0.20307 0.08270 68 Ru -0.11385 -0.18655 -0.09664 69 O 0.09690 0.04644 0.39368 70 O -0.90362 1.26547 -0.90332 71 O 0.01889 0.01304 -0.22777 72 O 0.44889 0.54545 0.10411 73 Ti -0.50853 -0.26869 0.02369 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti ORu O O O ORu Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206087 -0.026762 20.142690 ( 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 0.054690 -0.026328 23.400912 ( 0.0000, 0.0000, 0.0000) 9 O 3.231310 -0.039385 22.770211 ( 0.0000, 0.0000, 0.0000) 10 O 1.267613 1.527307 21.419156 ( 0.0000, 0.0000, 0.0000) 11 O 5.159930 1.532716 21.440583 ( 0.0000, 0.0000, 0.0000) 12 O 0.097358 -0.010813 25.963010 ( 0.0000, 0.0000, 0.0000) 13 O 4.463731 1.526451 24.676023 ( 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 3.207718 3.070289 20.159751 ( 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 0.085521 3.120371 23.413821 ( 0.0000, 0.0000, 0.0000) 23 O 3.216709 3.089415 22.641768 ( 0.0000, 0.0000, 0.0000) 24 O 1.261965 4.646747 21.396219 ( 0.0000, 0.0000, 0.0000) 25 O 5.175902 4.662513 21.420560 ( 0.0000, 0.0000, 0.0000) 26 O -0.052609 3.030527 25.824785 ( 0.0000, 0.0000, 0.0000) 27 O 4.469531 4.629219 24.544431 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205788 6.218425 20.145280 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.131863 6.170800 23.416402 ( 0.0000, 0.0000, 0.0000) 37 O 3.169603 6.199566 22.584536 ( 0.0000, 0.0000, 0.0000) 38 O 1.253039 7.763125 21.415153 ( 0.0000, 0.0000, 0.0000) 39 O 5.167718 7.740957 21.441708 ( 0.0000, 0.0000, 0.0000) 40 O 0.125808 6.196951 25.778417 ( 0.0000, 0.0000, 0.0000) 41 O 4.533987 7.755906 24.713334 ( 0.0000, 0.0000, 0.0000) 42 O 2.060985 7.746130 24.738901 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.011752 -0.016393 21.431774 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202624 1.502274 21.432594 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.261868 -0.089168 24.900177 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.113605 1.480004 24.747573 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025813 3.082488 21.438643 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213676 4.680198 21.397002 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.310991 3.095729 24.512112 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.044406 4.580046 24.787795 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.016127 6.197474 21.451839 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.220737 7.777279 21.455304 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.106167 7.817217 24.756526 ( 0.0000, 0.0000, 0.0000) 69 O 3.487363 6.283411 26.829372 ( 0.0000, 0.0000, 0.0000) 70 O 2.183186 4.256905 25.398080 ( 0.0000, 0.0000, 0.0000) 71 O 3.270399 0.039216 26.592598 ( 0.0000, 0.0000, 0.0000) 72 O 2.022994 1.459433 24.625580 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.327189 6.179508 25.215565 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:58:05 -2.23 +inf -529.736691 3 1 iter: 2 10:59:01 -2.25 -2.51 -544.862837 3 1 iter: 3 10:59:55 -2.46 -1.54 -529.689269 4 1 iter: 4 11:00:50 -3.28 -2.69 -529.642737 3 1 iter: 5 11:01:45 -3.71 -2.94 -529.627794 3 1 iter: 6 11:02:39 -4.05 -3.05 -529.617150 3 1 iter: 7 11:03:34 -4.63 -3.38 -529.618579 2 1 iter: 8 11:04:29 -4.56 -3.32 -529.614685 3 1 iter: 9 11:05:23 -4.61 -3.54 -529.612463 2 1 iter: 10 11:06:18 -5.10 -3.37 -529.616291 3 1 iter: 11 11:07:13 -5.29 -3.52 -529.612313 3 1 iter: 12 11:08:07 -5.23 -3.68 -529.612572 3 1 iter: 13 11:09:02 -5.24 -3.82 -529.611823 3 1 iter: 14 11:09:57 -5.84 -3.87 -529.612236 2 1 iter: 15 11:10:52 -6.25 -4.09 -529.611990 2 1 iter: 16 11:11:47 -6.44 -3.94 -529.613214 2 1 iter: 17 11:12:42 -6.61 -4.07 -529.612493 2 1 iter: 18 11:13:36 -6.63 -4.20 -529.612734 2 1 iter: 19 11:14:31 -6.94 -4.34 -529.612380 2 1 iter: 20 11:15:25 -6.71 -4.33 -529.613126 2 1 iter: 21 11:16:20 -6.67 -4.26 -529.612892 2 1 iter: 22 11:17:15 -6.93 -4.60 -529.613147 2 1 iter: 23 11:18:08 -7.50 -4.33 -529.612932 2 1 Converged after 23 iterations. Dipole moment: (-88.654063, -36.766204, -0.469426) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +405.064618 Potential: -569.760870 External: +0.000000 XC: -387.830507 Entropy (-ST): -1.815656 Local: +23.821655 -------------------------- Free energy: -530.520760 Extrapolated: -529.612932 Dipole-layer corrected work functions: 5.683118, 7.107316 eV Fermi level: -6.39522 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.47624 0.46144 0 339 -6.44543 0.41530 0 340 -6.41801 0.37115 0 341 -6.32643 0.22301 1 338 -6.46642 0.44724 1 339 -6.41112 0.35978 1 340 -6.37791 0.30455 1 341 -6.34082 0.24484 No gap Forces in eV/Ang: 0 O 0.00383 -0.01376 -0.32694 1 O 0.00179 -0.00730 0.49685 2 O -0.45525 -0.00168 -0.66466 3 O 0.45403 -0.00188 -0.66622 4 O 0.07419 0.21058 0.09178 5 O -0.01028 -0.02749 0.52784 6 O 0.01625 -0.00158 -0.09911 7 O -0.00175 -0.00245 -0.07744 8 O 0.00858 -0.15975 -0.19764 9 O -0.02906 0.12683 -0.29084 10 O -0.17411 -0.00677 0.00601 11 O 0.05558 0.07476 0.03877 12 O -0.09632 -0.07947 -0.15895 13 O 0.37534 0.08437 -0.10524 14 O -0.00143 -0.01286 -0.33324 15 O 0.00059 0.02772 0.44764 16 O -0.45335 -0.00218 -0.65380 17 O 0.45280 -0.00356 -0.65722 18 O 0.01774 0.20165 -0.00704 19 O -0.00372 -0.14908 0.51625 20 O -0.04045 -0.04292 -0.02666 21 O 0.04146 -0.04067 -0.01617 22 O 0.11461 -0.03574 0.03324 23 O 0.06574 0.30879 0.14361 24 O -0.11853 -0.07654 -0.03509 25 O 0.07938 -0.21546 0.02849 26 O -0.08486 -0.13069 0.36284 27 O 1.06566 0.31916 0.28364 28 O -0.00189 -0.01196 -0.31759 29 O -0.01090 0.00125 0.48120 30 O -0.45076 0.00631 -0.65944 31 O 0.45330 0.00560 -0.65811 32 O 0.01340 0.05480 0.40782 33 O -0.02493 -0.01592 0.47604 34 O 0.00377 -0.01216 -0.07437 35 O -0.00546 -0.00807 -0.06964 36 O -0.00269 -0.17726 -0.09514 37 O 0.08723 0.04713 -0.18378 38 O -0.05614 -0.07355 -0.00427 39 O 0.18288 0.11122 0.02689 40 O -0.10188 -0.18951 0.13458 41 O 0.04238 -0.20426 0.00913 42 O -0.21112 -0.47378 0.08437 43 O 0.00118 0.01084 1.44572 44 O 0.00641 0.00130 1.42600 45 O -0.00292 0.00977 1.41489 46 Ru -0.00107 0.00267 1.63539 47 Ru -0.00655 0.01481 -2.40699 48 Ru -0.00738 -0.01159 0.06492 49 Ru -0.01258 0.06144 -0.29590 50 Ru -0.01631 -0.03555 0.00436 51 Ru 0.08818 -0.62632 0.14248 52 Ru 0.33799 0.36503 0.34501 53 Ru -0.82623 -0.18362 0.11509 54 Ru -0.00260 -0.00274 1.64384 55 Ru 0.00160 0.02099 -2.36829 56 Ru 0.01154 -0.19180 0.24668 57 Ru 0.01339 0.05598 -0.26712 58 Ru -0.09199 0.28124 0.01397 59 Ru 0.00717 0.04561 -0.02317 60 Ru -0.44758 -1.04174 -0.38717 61 Ru 0.42946 0.48920 -0.19037 62 Ru -0.00003 -0.00328 1.63240 63 Ru 0.00274 -0.04596 -2.40854 64 Ru 0.02491 0.02526 -0.02238 65 Ru 0.01125 -0.06236 -0.28634 66 Ru 0.28725 0.12010 0.22556 67 Ru -0.23991 -0.22722 0.09885 68 Ru -0.11826 -0.18775 -0.11861 69 O 0.10782 0.04798 0.39632 70 O -0.89411 1.14305 -0.87786 71 O 0.01335 0.00140 -0.21100 72 O 0.49017 0.59466 0.12275 73 Ti -0.55420 -0.24420 0.05556 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207236 -0.025464 20.142112 ( 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 0.053648 -0.027136 23.403923 ( 0.0000, 0.0000, 0.0000) 9 O 3.230030 -0.039189 22.771462 ( 0.0000, 0.0000, 0.0000) 10 O 1.269736 1.525717 21.419642 ( 0.0000, 0.0000, 0.0000) 11 O 5.159763 1.531985 21.440102 ( 0.0000, 0.0000, 0.0000) 12 O 0.094631 -0.010019 25.958892 ( 0.0000, 0.0000, 0.0000) 13 O 4.461492 1.522526 24.673289 ( 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 3.207019 3.069058 20.159959 ( 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 0.086483 3.118774 23.412298 ( 0.0000, 0.0000, 0.0000) 23 O 3.213042 3.088269 22.644957 ( 0.0000, 0.0000, 0.0000) 24 O 1.262454 4.647498 21.398088 ( 0.0000, 0.0000, 0.0000) 25 O 5.176168 4.664125 21.418346 ( 0.0000, 0.0000, 0.0000) 26 O -0.060586 3.027152 25.827830 ( 0.0000, 0.0000, 0.0000) 27 O 4.474058 4.622632 24.549715 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.206953 6.218121 20.141718 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.134232 6.172189 23.417251 ( 0.0000, 0.0000, 0.0000) 37 O 3.171786 6.200915 22.580337 ( 0.0000, 0.0000, 0.0000) 38 O 1.253954 7.764096 21.414226 ( 0.0000, 0.0000, 0.0000) 39 O 5.169599 7.739971 21.442038 ( 0.0000, 0.0000, 0.0000) 40 O 0.125454 6.197237 25.777519 ( 0.0000, 0.0000, 0.0000) 41 O 4.530906 7.752890 24.714765 ( 0.0000, 0.0000, 0.0000) 42 O 2.061039 7.746061 24.739550 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012875 -0.016251 21.433095 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202884 1.504658 21.433581 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260802 -0.091789 24.899590 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.114561 1.480245 24.746028 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.026550 3.081640 21.437839 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213715 4.680204 21.396913 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.314324 3.098430 24.515311 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.056911 4.575656 24.792232 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.016707 6.197384 21.452787 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.223027 7.778993 21.453761 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.104422 7.813762 24.756805 ( 0.0000, 0.0000, 0.0000) 69 O 3.489117 6.284236 26.835211 ( 0.0000, 0.0000, 0.0000) 70 O 2.175372 4.288846 25.375305 ( 0.0000, 0.0000, 0.0000) 71 O 3.271912 0.041421 26.591242 ( 0.0000, 0.0000, 0.0000) 72 O 2.021643 1.460231 24.631715 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.321715 6.168417 25.223091 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:20:19 -2.22 +inf -530.127640 3 1 iter: 2 11:21:14 -1.72 -2.24 -578.868761 33 1 iter: 3 11:22:08 -2.04 -1.31 -531.105719 3 1 iter: 4 11:23:02 -2.59 -2.07 -529.775116 4 1 iter: 5 11:23:57 -3.04 -2.67 -529.699163 3 1 iter: 6 11:24:52 -3.50 -2.95 -529.684411 3 1 iter: 7 11:25:46 -4.14 -3.33 -529.685190 3 1 iter: 8 11:26:41 -4.40 -3.32 -529.703698 3 1 iter: 9 11:27:35 -4.43 -2.96 -529.680010 2 1 iter: 10 11:28:30 -4.79 -3.64 -529.681685 3 1 iter: 11 11:29:26 -5.00 -3.53 -529.680547 3 1 iter: 12 11:30:21 -5.15 -3.51 -529.679442 3 1 iter: 13 11:31:16 -5.22 -3.74 -529.677347 3 1 iter: 14 11:32:11 -5.82 -3.64 -529.678615 2 1 iter: 15 11:33:05 -5.91 -4.07 -529.677877 2 1 iter: 16 11:34:00 -6.15 -3.92 -529.678008 2 1 iter: 17 11:34:54 -6.40 -3.92 -529.678366 2 1 iter: 18 11:35:49 -6.55 -4.18 -529.678460 2 1 iter: 19 11:36:43 -6.86 -4.17 -529.678200 2 1 iter: 20 11:37:38 -6.56 -4.15 -529.679733 2 1 iter: 21 11:38:33 -6.68 -4.01 -529.679187 2 1 iter: 22 11:39:27 -6.69 -4.27 -529.679174 2 1 iter: 23 11:40:22 -6.77 -4.39 -529.679301 2 1 iter: 24 11:41:17 -7.22 -4.24 -529.679145 2 1 iter: 25 11:42:12 -7.36 -4.45 -529.678847 2 1 iter: 26 11:43:07 -7.54 -4.61 -529.679031 2 1 Converged after 26 iterations. Dipole moment: (-88.660831, -36.890366, -0.467011) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +404.660283 Potential: -569.456841 External: +0.000000 XC: -387.806843 Entropy (-ST): -1.818885 Local: +23.833812 -------------------------- Free energy: -530.588473 Extrapolated: -529.679031 Dipole-layer corrected work functions: 5.683402, 7.100274 eV Fermi level: -6.39184 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.47307 0.46174 0 339 -6.43878 0.41017 0 340 -6.41479 0.37142 0 341 -6.32462 0.22534 1 338 -6.46331 0.44763 1 339 -6.40754 0.35944 1 340 -6.37428 0.30415 1 341 -6.33535 0.24161 No gap Forces in eV/Ang: 0 O 0.00417 -0.01499 -0.32730 1 O 0.00102 -0.00896 0.49367 2 O -0.45604 -0.00187 -0.66526 3 O 0.45486 -0.00215 -0.66685 4 O 0.07762 0.21393 0.10039 5 O -0.00748 -0.02674 0.53137 6 O 0.01787 -0.00019 -0.10195 7 O -0.00298 -0.00293 -0.07995 8 O 0.01425 -0.18769 -0.21807 9 O -0.02634 0.12874 -0.30884 10 O -0.19410 -0.00044 0.00548 11 O 0.06324 0.08397 0.04865 12 O -0.09875 -0.10173 -0.16032 13 O 0.43765 0.11643 -0.11250 14 O -0.00155 -0.01351 -0.33444 15 O 0.00061 0.02729 0.44895 16 O -0.45351 -0.00193 -0.65442 17 O 0.45313 -0.00338 -0.65784 18 O 0.02616 0.23039 -0.00804 19 O 0.00264 -0.15382 0.51820 20 O -0.03954 -0.04680 -0.02859 21 O 0.04083 -0.04241 -0.01660 22 O 0.13132 -0.03354 0.05121 23 O 0.07807 0.33402 0.13680 24 O -0.12390 -0.08300 -0.04606 25 O 0.07929 -0.23482 0.04161 26 O -0.05213 -0.09730 0.42686 27 O 1.11958 0.39328 0.30582 28 O -0.00179 -0.01153 -0.31787 29 O -0.01105 0.00149 0.47785 30 O -0.45161 0.00623 -0.65990 31 O 0.45381 0.00580 -0.65868 32 O 0.01395 0.05771 0.45354 33 O -0.01996 -0.01508 0.47834 34 O 0.00467 -0.00912 -0.07635 35 O -0.00608 -0.00594 -0.07055 36 O -0.01410 -0.19717 -0.11200 37 O 0.10414 0.05001 -0.18145 38 O -0.05678 -0.07998 -0.00008 39 O 0.18368 0.12904 0.02921 40 O -0.12746 -0.21036 0.16120 41 O 0.04802 -0.19205 0.00813 42 O -0.21892 -0.50850 0.09599 43 O 0.00132 0.01149 1.44500 44 O 0.00594 0.00021 1.42511 45 O -0.00284 0.01054 1.41353 46 Ru -0.00125 0.00187 1.63446 47 Ru -0.00577 0.01503 -2.40964 48 Ru -0.00529 -0.00598 0.05930 49 Ru -0.01367 0.05805 -0.29472 50 Ru -0.02400 -0.03632 -0.00804 51 Ru 0.09564 -0.66735 0.15302 52 Ru 0.37711 0.38237 0.35578 53 Ru -0.89153 -0.16619 0.13562 54 Ru -0.00231 -0.00261 1.64293 55 Ru 0.00151 0.02262 -2.37184 56 Ru 0.01112 -0.19607 0.24429 57 Ru 0.01273 0.06066 -0.26833 58 Ru -0.10463 0.29948 0.01827 59 Ru 0.01206 0.04036 -0.02742 60 Ru -0.55016 -1.11117 -0.39144 61 Ru 0.37436 0.54203 -0.23138 62 Ru 0.00002 -0.00270 1.63091 63 Ru 0.00295 -0.04701 -2.41234 64 Ru 0.02389 0.02228 -0.04910 65 Ru 0.01239 -0.06196 -0.28355 66 Ru 0.29945 0.12350 0.22817 67 Ru -0.26464 -0.24849 0.11071 68 Ru -0.12568 -0.18348 -0.13132 69 O 0.12174 0.04280 0.37881 70 O -0.88940 1.06064 -0.94781 71 O 0.00669 -0.01187 -0.18640 72 O 0.52687 0.63610 0.10693 73 Ti -0.55064 -0.18397 0.05540 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208433 -0.024104 20.141599 ( 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 0.052652 -0.028224 23.406930 ( 0.0000, 0.0000, 0.0000) 9 O 3.228732 -0.038979 22.772602 ( 0.0000, 0.0000, 0.0000) 10 O 1.271725 1.524144 21.420134 ( 0.0000, 0.0000, 0.0000) 11 O 5.159659 1.531308 21.439692 ( 0.0000, 0.0000, 0.0000) 12 O 0.091828 -0.009394 25.954694 ( 0.0000, 0.0000, 0.0000) 13 O 4.459761 1.518945 24.670447 ( 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 3.206375 3.068024 20.160164 ( 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 0.087616 3.117168 23.410941 ( 0.0000, 0.0000, 0.0000) 23 O 3.209366 3.087232 22.648238 ( 0.0000, 0.0000, 0.0000) 24 O 1.262932 4.648218 21.399925 ( 0.0000, 0.0000, 0.0000) 25 O 5.176389 4.665568 21.416235 ( 0.0000, 0.0000, 0.0000) 26 O -0.068354 3.024028 25.831678 ( 0.0000, 0.0000, 0.0000) 27 O 4.478978 4.616511 24.555273 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.208173 6.217828 20.138454 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.136509 6.173435 23.417966 ( 0.0000, 0.0000, 0.0000) 37 O 3.174260 6.202419 22.576047 ( 0.0000, 0.0000, 0.0000) 38 O 1.254889 7.765018 21.413314 ( 0.0000, 0.0000, 0.0000) 39 O 5.171494 7.739140 21.442376 ( 0.0000, 0.0000, 0.0000) 40 O 0.124866 6.197361 25.776830 ( 0.0000, 0.0000, 0.0000) 41 O 4.527789 7.749961 24.716295 ( 0.0000, 0.0000, 0.0000) 42 O 2.061069 7.745713 24.740322 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013961 -0.016125 21.434328 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203213 1.506758 21.434650 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260002 -0.094337 24.899127 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.115030 1.480725 24.744619 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.027201 3.080932 21.437048 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213793 4.680199 21.396755 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.316983 3.100544 24.518548 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.068747 4.571701 24.796371 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.017385 6.197318 21.453738 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.225169 7.780546 21.452276 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.102611 7.810317 24.757011 ( 0.0000, 0.0000, 0.0000) 69 O 3.491068 6.284986 26.840905 ( 0.0000, 0.0000, 0.0000) 70 O 2.167809 4.320235 25.351692 ( 0.0000, 0.0000, 0.0000) 71 O 3.273374 0.043506 26.590047 ( 0.0000, 0.0000, 0.0000) 72 O 2.020580 1.461400 24.637711 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.316376 6.157879 25.230590 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:45:17 -2.24 +inf -530.079593 3 1 iter: 2 11:46:13 -1.84 -2.30 -569.017535 4 1 iter: 3 11:47:08 -2.12 -1.35 -530.503875 4 1 iter: 4 11:48:02 -2.73 -2.21 -529.801866 3 1 iter: 5 11:48:57 -3.20 -2.78 -529.759173 3 1 iter: 6 11:49:51 -3.65 -2.98 -529.745113 3 1 iter: 7 11:50:46 -4.31 -3.33 -529.747653 3 1 iter: 8 11:51:41 -4.46 -3.30 -529.749583 3 1 iter: 9 11:52:35 -4.54 -3.21 -529.740560 2 1 iter: 10 11:53:29 -4.95 -3.58 -529.742863 2 1 iter: 11 11:54:25 -5.09 -3.59 -529.740515 3 1 iter: 12 11:55:20 -5.10 -3.53 -529.739942 3 1 iter: 13 11:56:14 -5.32 -3.83 -529.739058 2 1 iter: 14 11:57:09 -5.88 -3.69 -529.739889 2 1 iter: 15 11:58:04 -6.22 -4.11 -529.739450 2 1 iter: 16 11:58:58 -6.34 -3.96 -529.739973 2 1 iter: 17 11:59:53 -6.66 -4.12 -529.739889 2 1 iter: 18 12:00:48 -6.81 -4.23 -529.740143 2 1 iter: 19 12:01:42 -7.05 -4.36 -529.739800 2 1 iter: 20 12:02:38 -6.89 -4.19 -529.740760 2 1 iter: 21 12:03:32 -6.95 -4.18 -529.740487 2 1 iter: 22 12:04:26 -6.89 -4.44 -529.740512 2 1 iter: 23 12:05:21 -6.98 -4.54 -529.740591 2 1 iter: 24 12:06:16 -7.30 -4.27 -529.740582 2 1 iter: 25 12:07:10 -7.26 -4.48 -529.740051 2 1 iter: 26 12:08:06 -7.63 -4.51 -529.740362 2 1 Converged after 26 iterations. Dipole moment: (-88.622214, -36.975977, -0.464473) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +404.349944 Potential: -569.244369 External: +0.000000 XC: -387.796009 Entropy (-ST): -1.822936 Local: +23.861539 -------------------------- Free energy: -530.651830 Extrapolated: -529.740362 Dipole-layer corrected work functions: 5.683637, 7.092809 eV Fermi level: -6.38822 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.47009 0.46263 0 339 -6.43216 0.40541 0 340 -6.41107 0.37124 0 341 -6.32261 0.22774 1 338 -6.45972 0.44767 1 339 -6.40371 0.35910 1 340 -6.37049 0.30385 1 341 -6.33092 0.24036 No gap Forces in eV/Ang: 0 O 0.00450 -0.01598 -0.32650 1 O 0.00013 -0.01047 0.49197 2 O -0.45638 -0.00204 -0.66559 3 O 0.45528 -0.00238 -0.66726 4 O 0.07789 0.21648 0.10925 5 O -0.00485 -0.02617 0.53613 6 O 0.01945 0.00116 -0.10450 7 O -0.00418 -0.00332 -0.08203 8 O 0.02215 -0.21580 -0.23946 9 O -0.02147 0.12859 -0.32673 10 O -0.21968 0.01232 0.00401 11 O 0.07037 0.09136 0.05830 12 O -0.08520 -0.12782 -0.14814 13 O 0.48913 0.15468 -0.11716 14 O -0.00171 -0.01420 -0.33471 15 O 0.00061 0.02699 0.45168 16 O -0.45329 -0.00173 -0.65480 17 O 0.45305 -0.00317 -0.65822 18 O 0.03371 0.25773 -0.01084 19 O 0.00817 -0.15790 0.51972 20 O -0.03839 -0.05014 -0.03017 21 O 0.04015 -0.04382 -0.01689 22 O 0.14703 -0.02597 0.06820 23 O 0.08895 0.36411 0.12659 24 O -0.12825 -0.09158 -0.05736 25 O 0.07794 -0.25496 0.06002 26 O 0.00874 -0.05378 0.46847 27 O 1.15624 0.47517 0.33466 28 O -0.00179 -0.01094 -0.31713 29 O -0.01126 0.00158 0.47659 30 O -0.45209 0.00610 -0.66015 31 O 0.45394 0.00592 -0.65904 32 O 0.01019 0.06101 0.51639 33 O -0.01604 -0.01410 0.48293 34 O 0.00565 -0.00630 -0.07739 35 O -0.00662 -0.00392 -0.07060 36 O -0.02289 -0.21935 -0.12574 37 O 0.11805 0.06063 -0.15896 38 O -0.05623 -0.08804 0.00462 39 O 0.17874 0.14826 0.02949 40 O -0.14556 -0.23443 0.18389 41 O 0.04909 -0.18504 0.00616 42 O -0.22791 -0.54443 0.10603 43 O 0.00142 0.01209 1.44444 44 O 0.00550 -0.00079 1.42431 45 O -0.00276 0.01108 1.41231 46 Ru -0.00142 0.00132 1.63612 47 Ru -0.00502 0.01542 -2.41169 48 Ru -0.00290 0.00018 0.05411 49 Ru -0.01470 0.05503 -0.29260 50 Ru -0.02938 -0.03779 -0.01743 51 Ru 0.10168 -0.69916 0.16347 52 Ru 0.40871 0.39621 0.35846 53 Ru -0.94287 -0.14177 0.14539 54 Ru -0.00197 -0.00241 1.64464 55 Ru 0.00145 0.02416 -2.37467 56 Ru 0.01076 -0.20003 0.24227 57 Ru 0.01180 0.06507 -0.26872 58 Ru -0.11236 0.31254 0.02187 59 Ru 0.01478 0.03424 -0.02615 60 Ru -0.63733 -1.16117 -0.39801 61 Ru 0.30831 0.58026 -0.27240 62 Ru 0.00007 -0.00238 1.63207 63 Ru 0.00320 -0.04812 -2.41504 64 Ru 0.02335 0.01936 -0.07495 65 Ru 0.01321 -0.06187 -0.27978 66 Ru 0.30946 0.12628 0.22848 67 Ru -0.28438 -0.26167 0.11975 68 Ru -0.12718 -0.18006 -0.14633 69 O 0.12289 0.02215 0.37461 70 O -0.85329 0.86080 -0.89874 71 O -0.00286 -0.03071 -0.16239 72 O 0.56302 0.66753 0.04389 73 Ti -0.49676 -0.06708 -0.00012 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209745 -0.022423 20.141232 ( 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 0.051720 -0.029818 23.409909 ( 0.0000, 0.0000, 0.0000) 9 O 3.227362 -0.038653 22.773386 ( 0.0000, 0.0000, 0.0000) 10 O 1.273385 1.522621 21.420641 ( 0.0000, 0.0000, 0.0000) 11 O 5.159663 1.530699 21.439370 ( 0.0000, 0.0000, 0.0000) 12 O 0.088997 -0.009055 25.950311 ( 0.0000, 0.0000, 0.0000) 13 O 4.458707 1.515846 24.667341 ( 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 3.205763 3.067318 20.160334 ( 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 0.089069 3.115544 23.409747 ( 0.0000, 0.0000, 0.0000) 23 O 3.205564 3.086604 22.651870 ( 0.0000, 0.0000, 0.0000) 24 O 1.263330 4.648827 21.401773 ( 0.0000, 0.0000, 0.0000) 25 O 5.176602 4.666641 21.414282 ( 0.0000, 0.0000, 0.0000) 26 O -0.075774 3.021089 25.836604 ( 0.0000, 0.0000, 0.0000) 27 O 4.485185 4.611040 24.561709 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.209465 6.217590 20.136020 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.138794 6.174362 23.418523 ( 0.0000, 0.0000, 0.0000) 37 O 3.177236 6.204384 22.571623 ( 0.0000, 0.0000, 0.0000) 38 O 1.255847 7.765816 21.412380 ( 0.0000, 0.0000, 0.0000) 39 O 5.173549 7.738582 21.442717 ( 0.0000, 0.0000, 0.0000) 40 O 0.124034 6.197084 25.776400 ( 0.0000, 0.0000, 0.0000) 41 O 4.524462 7.746743 24.718032 ( 0.0000, 0.0000, 0.0000) 42 O 2.060865 7.744582 24.741316 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.015078 -0.016066 21.435569 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203690 1.508178 21.435970 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.259632 -0.096614 24.898948 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.114447 1.481449 24.743224 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.027785 3.080535 21.436235 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213888 4.680233 21.396567 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.318912 3.101424 24.521558 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.080355 4.568332 24.800151 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.018435 6.197381 21.454897 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.227096 7.781899 21.450837 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.100663 7.806568 24.757009 ( 0.0000, 0.0000, 0.0000) 69 O 3.493221 6.285463 26.847170 ( 0.0000, 0.0000, 0.0000) 70 O 2.160104 4.351158 25.327519 ( 0.0000, 0.0000, 0.0000) 71 O 3.274790 0.045431 26.588791 ( 0.0000, 0.0000, 0.0000) 72 O 2.020255 1.463414 24.643097 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.311344 6.148317 25.237479 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:10:16 -2.28 +inf -529.846083 3 1 iter: 2 12:11:10 -2.66 -2.75 -534.685531 3 1 iter: 3 12:12:06 -2.90 -1.78 -529.809268 3 1 iter: 4 12:13:00 -3.78 -3.14 -529.817034 3 1 iter: 5 12:13:55 -4.14 -3.13 -529.807824 3 1 iter: 6 12:14:50 -4.37 -3.21 -529.803243 3 1 iter: 7 12:15:44 -4.65 -3.35 -529.805000 2 1 iter: 8 12:16:38 -4.78 -3.46 -529.802786 3 1 iter: 9 12:17:33 -4.89 -3.65 -529.801494 2 1 iter: 10 12:18:28 -5.17 -3.27 -529.804764 3 1 iter: 11 12:19:23 -5.20 -3.55 -529.804381 3 1 iter: 12 12:20:18 -5.15 -3.41 -529.801292 3 1 iter: 13 12:21:12 -5.38 -3.91 -529.800398 2 1 iter: 14 12:22:06 -5.87 -3.73 -529.801295 2 1 iter: 15 12:23:01 -6.15 -4.18 -529.800795 2 1 iter: 16 12:23:55 -6.32 -4.06 -529.801318 2 1 iter: 17 12:24:50 -6.62 -4.24 -529.801332 2 1 iter: 18 12:25:45 -6.87 -4.23 -529.801325 2 1 iter: 19 12:26:39 -7.01 -4.32 -529.800935 2 1 iter: 20 12:27:34 -6.76 -4.18 -529.801901 2 1 iter: 21 12:28:29 -6.77 -4.22 -529.801791 2 1 iter: 22 12:29:23 -6.92 -4.33 -529.801605 2 1 iter: 23 12:30:17 -7.35 -4.68 -529.801855 2 1 iter: 24 12:31:12 -7.59 -4.24 -529.801708 2 1 Converged after 24 iterations. Dipole moment: (-88.566161, -37.033550, -0.463333) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +404.021398 Potential: -569.025871 External: +0.000000 XC: -387.770035 Entropy (-ST): -1.826543 Local: +23.886071 -------------------------- Free energy: -530.714980 Extrapolated: -529.801708 Dipole-layer corrected work functions: 5.683180, 7.088894 eV Fermi level: -6.38604 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46872 0.46378 0 339 -6.42711 0.40083 0 340 -6.40804 0.36985 0 341 -6.32282 0.23134 1 338 -6.45778 0.44803 1 339 -6.40183 0.35960 1 340 -6.36832 0.30388 1 341 -6.32876 0.24039 No gap Forces in eV/Ang: 0 O 0.00477 -0.01643 -0.32759 1 O -0.00078 -0.01148 0.48943 2 O -0.45638 -0.00203 -0.66446 3 O 0.45540 -0.00242 -0.66624 4 O 0.08054 0.21204 0.11065 5 O -0.00212 -0.02546 0.53775 6 O 0.02098 0.00272 -0.10772 7 O -0.00543 -0.00357 -0.08470 8 O 0.03029 -0.24001 -0.25774 9 O -0.01747 0.12318 -0.33312 10 O -0.23861 0.02275 0.00499 11 O 0.07717 0.09794 0.06884 12 O -0.07793 -0.15299 -0.14204 13 O 0.52004 0.16742 -0.13691 14 O -0.00172 -0.01475 -0.33711 15 O 0.00059 0.02683 0.45317 16 O -0.45285 -0.00182 -0.65371 17 O 0.45271 -0.00323 -0.65714 18 O 0.03916 0.27245 -0.00759 19 O 0.01391 -0.16117 0.52021 20 O -0.03754 -0.05310 -0.03253 21 O 0.03968 -0.04480 -0.01754 22 O 0.16172 -0.02680 0.08134 23 O 0.10168 0.38046 0.11413 24 O -0.12772 -0.09565 -0.06831 25 O 0.07919 -0.26489 0.07825 26 O 0.08914 -0.00101 0.43486 27 O 1.13294 0.48837 0.37901 28 O -0.00175 -0.01046 -0.31810 29 O -0.01138 0.00146 0.47401 30 O -0.45225 0.00605 -0.65893 31 O 0.45375 0.00610 -0.65795 32 O 0.00556 0.06081 0.55351 33 O -0.01038 -0.01302 0.48603 34 O 0.00668 -0.00364 -0.07889 35 O -0.00703 -0.00207 -0.07036 36 O -0.02852 -0.21293 -0.13612 37 O 0.13082 0.06890 -0.13676 38 O -0.05128 -0.08897 0.00595 39 O 0.17192 0.16313 0.02993 40 O -0.16858 -0.24929 0.19817 41 O 0.04891 -0.17570 0.00179 42 O -0.22731 -0.55415 0.11530 43 O 0.00148 0.01300 1.44614 44 O 0.00501 -0.00183 1.42577 45 O -0.00263 0.01104 1.41355 46 Ru -0.00156 0.00152 1.63656 47 Ru -0.00421 0.01607 -2.41147 48 Ru -0.00014 0.00836 0.04828 49 Ru -0.01575 0.05256 -0.29127 50 Ru -0.03645 -0.03637 -0.02826 51 Ru 0.10394 -0.71103 0.16923 52 Ru 0.42081 0.39857 0.35277 53 Ru -0.96045 -0.10388 0.17018 54 Ru -0.00164 -0.00238 1.64535 55 Ru 0.00146 0.02478 -2.37467 56 Ru 0.01040 -0.20319 0.24175 57 Ru 0.01048 0.06873 -0.26944 58 Ru -0.12085 0.31910 0.02950 59 Ru 0.01839 0.02587 -0.01937 60 Ru -0.69799 -1.15713 -0.38027 61 Ru 0.22163 0.59440 -0.30854 62 Ru 0.00011 -0.00255 1.63207 63 Ru 0.00348 -0.04869 -2.41428 64 Ru 0.02274 0.01568 -0.09627 65 Ru 0.01375 -0.06242 -0.27649 66 Ru 0.30638 0.12298 0.22135 67 Ru -0.29834 -0.26976 0.12946 68 Ru -0.12562 -0.16930 -0.14495 69 O 0.11736 -0.00020 0.34132 70 O -0.86939 0.71274 -0.91702 71 O -0.00650 -0.04367 -0.13476 72 O 0.55961 0.68907 0.02459 73 Ti -0.41611 0.06261 -0.04359 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.211166 -0.020586 20.140929 ( 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 0.050895 -0.031845 23.412709 ( 0.0000, 0.0000, 0.0000) 9 O 3.225971 -0.038299 22.773918 ( 0.0000, 0.0000, 0.0000) 10 O 1.274714 1.521190 21.421180 ( 0.0000, 0.0000, 0.0000) 11 O 5.159785 1.530189 21.439183 ( 0.0000, 0.0000, 0.0000) 12 O 0.086156 -0.009048 25.945820 ( 0.0000, 0.0000, 0.0000) 13 O 4.458170 1.512980 24.663844 ( 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 3.205193 3.066845 20.160551 ( 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 0.090803 3.113843 23.408721 ( 0.0000, 0.0000, 0.0000) 23 O 3.201841 3.086286 22.655643 ( 0.0000, 0.0000, 0.0000) 24 O 1.263687 4.649354 21.403539 ( 0.0000, 0.0000, 0.0000) 25 O 5.176854 4.667431 21.412575 ( 0.0000, 0.0000, 0.0000) 26 O -0.082241 3.018640 25.841361 ( 0.0000, 0.0000, 0.0000) 27 O 4.491716 4.605575 24.569061 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.210753 6.217372 20.134239 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.141042 6.175320 23.418922 ( 0.0000, 0.0000, 0.0000) 37 O 3.180576 6.206666 22.567248 ( 0.0000, 0.0000, 0.0000) 38 O 1.256856 7.766557 21.411422 ( 0.0000, 0.0000, 0.0000) 39 O 5.175669 7.738281 21.443062 ( 0.0000, 0.0000, 0.0000) 40 O 0.122871 6.196511 25.776172 ( 0.0000, 0.0000, 0.0000) 41 O 4.521051 7.743399 24.719843 ( 0.0000, 0.0000, 0.0000) 42 O 2.060547 7.743023 24.742501 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.016141 -0.016029 21.436729 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204255 1.509080 21.437451 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.259507 -0.098666 24.898966 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.113193 1.482595 24.742161 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.028242 3.080403 21.435502 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214017 4.680249 21.396443 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.320195 3.101709 24.524564 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.091040 4.565390 24.803437 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.019651 6.197489 21.456127 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.228767 7.783039 21.449537 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.098671 7.802761 24.757005 ( 0.0000, 0.0000, 0.0000) 69 O 3.495405 6.285623 26.853370 ( 0.0000, 0.0000, 0.0000) 70 O 2.151646 4.381213 25.302515 ( 0.0000, 0.0000, 0.0000) 71 O 3.276191 0.047202 26.587607 ( 0.0000, 0.0000, 0.0000) 72 O 2.020169 1.466132 24.648307 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.307155 6.140325 25.243688 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:33:11 -2.29 +inf -530.282969 3 1 iter: 2 12:34:07 -1.76 -2.25 -577.931368 4 1 iter: 3 12:35:02 -2.06 -1.31 -531.363903 3 1 iter: 4 12:35:56 -2.48 -2.07 -529.909389 3 1 iter: 5 12:36:51 -3.03 -2.84 -529.871582 3 1 iter: 6 12:37:46 -3.51 -3.05 -529.864409 3 1 iter: 7 12:38:40 -4.14 -3.16 -529.863185 3 1 iter: 8 12:39:35 -4.39 -3.37 -529.891493 3 1 iter: 9 12:40:30 -4.53 -2.89 -529.862849 2 1 iter: 10 12:41:24 -4.75 -3.42 -529.860778 3 1 iter: 11 12:42:19 -4.92 -3.56 -529.862311 3 1 iter: 12 12:43:13 -5.03 -3.40 -529.858241 3 1 iter: 13 12:44:07 -5.22 -3.86 -529.856210 3 1 iter: 14 12:45:02 -5.82 -3.55 -529.858198 3 1 iter: 15 12:45:57 -5.90 -3.99 -529.856963 2 1 iter: 16 12:46:51 -5.91 -3.90 -529.856773 2 1 iter: 17 12:47:47 -6.30 -3.76 -529.857258 2 1 iter: 18 12:48:41 -6.61 -4.11 -529.857396 2 1 iter: 19 12:49:37 -6.76 -4.09 -529.857439 2 1 iter: 20 12:50:31 -6.21 -4.22 -529.858537 2 1 iter: 21 12:51:25 -6.92 -4.20 -529.858376 2 1 iter: 22 12:52:21 -7.11 -4.25 -529.858097 2 1 iter: 23 12:53:15 -7.20 -4.68 -529.858380 2 1 iter: 24 12:54:09 -7.44 -4.30 -529.858046 2 1 Converged after 24 iterations. Dipole moment: (-88.504700, -37.042776, -0.461637) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.726071 Potential: -568.830006 External: +0.000000 XC: -387.752642 Entropy (-ST): -1.830615 Local: +23.913839 -------------------------- Free energy: -530.773353 Extrapolated: -529.858046 Dipole-layer corrected work functions: 5.683474, 7.084040 eV Fermi level: -6.38376 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46741 0.46516 0 339 -6.42308 0.39803 0 340 -6.40467 0.36806 0 341 -6.32307 0.23518 1 338 -6.45538 0.44784 1 339 -6.39964 0.35974 1 340 -6.36583 0.30354 1 341 -6.32852 0.24355 No gap Forces in eV/Ang: 0 O 0.00508 -0.01658 -0.32708 1 O -0.00189 -0.01257 0.48790 2 O -0.45698 -0.00212 -0.66510 3 O 0.45612 -0.00250 -0.66700 4 O 0.08200 0.20368 0.11075 5 O 0.00054 -0.02485 0.54085 6 O 0.02225 0.00447 -0.11036 7 O -0.00654 -0.00374 -0.08652 8 O 0.04217 -0.25856 -0.27750 9 O -0.01102 0.11409 -0.33748 10 O -0.25724 0.03688 0.00461 11 O 0.08292 0.10370 0.07850 12 O -0.08667 -0.18602 -0.16387 13 O 0.55252 0.17538 -0.14914 14 O -0.00173 -0.01535 -0.33767 15 O 0.00052 0.02679 0.45538 16 O -0.45304 -0.00181 -0.65447 17 O 0.45299 -0.00316 -0.65787 18 O 0.04445 0.28401 -0.00413 19 O 0.01875 -0.16337 0.52064 20 O -0.03729 -0.05575 -0.03411 21 O 0.03971 -0.04541 -0.01724 22 O 0.16816 -0.02172 0.09077 23 O 0.12096 0.39815 0.07507 24 O -0.12738 -0.10034 -0.08440 25 O 0.08154 -0.27509 0.10010 26 O 0.14482 0.04461 0.40680 27 O 1.08935 0.52625 0.41017 28 O -0.00162 -0.00973 -0.31766 29 O -0.01157 0.00142 0.47321 30 O -0.45299 0.00593 -0.65950 31 O 0.45417 0.00620 -0.65867 32 O -0.00096 0.06106 0.58563 33 O -0.00486 -0.01196 0.49193 34 O 0.00698 -0.00117 -0.07914 35 O -0.00670 -0.00042 -0.06856 36 O -0.04307 -0.21217 -0.14332 37 O 0.12773 0.05861 -0.09566 38 O -0.04515 -0.09111 0.00608 39 O 0.15970 0.17566 0.02836 40 O -0.19307 -0.26227 0.21346 41 O 0.06258 -0.16474 -0.00313 42 O -0.22019 -0.55613 0.12310 43 O 0.00152 0.01335 1.44480 44 O 0.00444 -0.00263 1.42447 45 O -0.00245 0.01105 1.41168 46 Ru -0.00169 0.00149 1.63667 47 Ru -0.00336 0.01650 -2.41374 48 Ru 0.00310 0.01688 0.04267 49 Ru -0.01666 0.05036 -0.28959 50 Ru -0.04164 -0.03524 -0.03705 51 Ru 0.10483 -0.70575 0.17047 52 Ru 0.41791 0.39386 0.33090 53 Ru -0.95591 -0.07109 0.17147 54 Ru -0.00129 -0.00218 1.64572 55 Ru 0.00150 0.02571 -2.37728 56 Ru 0.01009 -0.20535 0.24287 57 Ru 0.00933 0.07201 -0.26976 58 Ru -0.12581 0.31766 0.03304 59 Ru 0.02171 0.01540 -0.01302 60 Ru -0.75266 -1.13016 -0.34308 61 Ru 0.13447 0.58947 -0.34015 62 Ru 0.00013 -0.00260 1.63178 63 Ru 0.00378 -0.04941 -2.41645 64 Ru 0.02201 0.01251 -0.11408 65 Ru 0.01411 -0.06333 -0.27302 66 Ru 0.29927 0.11965 0.20708 67 Ru -0.30416 -0.26682 0.13080 68 Ru -0.12175 -0.15677 -0.14813 69 O 0.10114 -0.03480 0.29541 70 O -0.80600 0.52001 -0.88650 71 O -0.01027 -0.05393 -0.10139 72 O 0.54752 0.69319 0.02857 73 Ti -0.31583 0.19084 -0.05718 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.212757 -0.018476 20.140733 ( 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 0.050256 -0.034418 23.415220 ( 0.0000, 0.0000, 0.0000) 9 O 3.224557 -0.037891 22.774022 ( 0.0000, 0.0000, 0.0000) 10 O 1.275564 1.519905 21.421743 ( 0.0000, 0.0000, 0.0000) 11 O 5.160064 1.529818 21.439159 ( 0.0000, 0.0000, 0.0000) 12 O 0.082963 -0.009606 25.940613 ( 0.0000, 0.0000, 0.0000) 13 O 4.458471 1.510364 24.659895 ( 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 3.204670 3.066698 20.160826 ( 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 0.092825 3.112108 23.407848 ( 0.0000, 0.0000, 0.0000) 23 O 3.198291 3.086518 22.659319 ( 0.0000, 0.0000, 0.0000) 24 O 1.263932 4.649736 21.405134 ( 0.0000, 0.0000, 0.0000) 25 O 5.177208 4.667755 21.411223 ( 0.0000, 0.0000, 0.0000) 26 O -0.088074 3.016557 25.846317 ( 0.0000, 0.0000, 0.0000) 27 O 4.498974 4.600608 24.577551 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.212031 6.217214 20.133383 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.143124 6.176135 23.419135 ( 0.0000, 0.0000, 0.0000) 37 O 3.184209 6.209118 22.563072 ( 0.0000, 0.0000, 0.0000) 38 O 1.257923 7.767173 21.410398 ( 0.0000, 0.0000, 0.0000) 39 O 5.177906 7.738313 21.443394 ( 0.0000, 0.0000, 0.0000) 40 O 0.121223 6.195497 25.776270 ( 0.0000, 0.0000, 0.0000) 41 O 4.517733 7.739767 24.721781 ( 0.0000, 0.0000, 0.0000) 42 O 2.060079 7.740787 24.743954 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.017178 -0.016047 21.437846 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204961 1.509292 21.439146 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.259612 -0.100379 24.899181 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.111017 1.484085 24.741159 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.028561 3.080617 21.434795 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214186 4.680245 21.396368 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.320621 3.101041 24.527682 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.100909 4.562905 24.806136 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.021179 6.197721 21.457467 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.230152 7.783984 21.448300 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.096579 7.798759 24.756864 ( 0.0000, 0.0000, 0.0000) 69 O 3.497545 6.285220 26.859599 ( 0.0000, 0.0000, 0.0000) 70 O 2.143026 4.410426 25.276586 ( 0.0000, 0.0000, 0.0000) 71 O 3.277590 0.048843 26.586439 ( 0.0000, 0.0000, 0.0000) 72 O 2.020516 1.469785 24.653753 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.303980 6.134016 25.249588 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:56:09 -2.33 +inf -529.965553 3 1 iter: 2 12:57:04 -2.66 -2.75 -534.972817 3 1 iter: 3 12:57:58 -2.87 -1.78 -529.925350 3 1 iter: 4 12:58:54 -3.71 -3.10 -529.934208 3 1 iter: 5 12:59:48 -4.22 -3.02 -529.925412 3 1 iter: 6 13:00:42 -4.43 -3.26 -529.916740 3 1 iter: 7 13:01:37 -4.69 -3.53 -529.918376 3 1 iter: 8 13:02:31 -4.80 -3.58 -529.918558 2 1 iter: 9 13:03:26 -4.94 -3.55 -529.915782 2 1 iter: 10 13:04:21 -5.30 -3.31 -529.916803 2 1 iter: 11 13:05:14 -5.34 -3.65 -529.918026 3 1 iter: 12 13:06:11 -5.27 -3.61 -529.916039 3 1 iter: 13 13:07:05 -5.31 -3.92 -529.915251 2 1 iter: 14 13:07:59 -5.71 -3.64 -529.916217 2 1 iter: 15 13:08:55 -6.20 -4.16 -529.915620 2 1 iter: 16 13:09:50 -6.26 -4.02 -529.915744 2 1 iter: 17 13:10:44 -6.42 -4.09 -529.916607 2 1 iter: 18 13:11:39 -6.65 -4.09 -529.916233 2 1 iter: 19 13:12:33 -7.01 -4.38 -529.915947 2 1 iter: 20 13:13:28 -6.99 -4.23 -529.916574 2 1 iter: 21 13:14:23 -6.77 -4.37 -529.916698 2 1 iter: 22 13:15:17 -6.81 -4.35 -529.916503 2 1 iter: 23 13:16:11 -7.01 -4.63 -529.916773 2 1 iter: 24 13:17:06 -7.48 -4.41 -529.916656 2 1 Converged after 24 iterations. Dipole moment: (-88.408751, -36.992558, -0.460674) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.460892 Potential: -568.649719 External: +0.000000 XC: -387.745261 Entropy (-ST): -1.833523 Local: +23.934193 -------------------------- Free energy: -530.833418 Extrapolated: -529.916656 Dipole-layer corrected work functions: 5.682273, 7.079918 eV Fermi level: -6.38110 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46582 0.46666 0 339 -6.41930 0.39624 0 340 -6.39981 0.36443 0 341 -6.32372 0.24024 1 338 -6.45314 0.44847 1 339 -6.39797 0.36138 1 340 -6.36326 0.30369 1 341 -6.32921 0.24875 No gap Forces in eV/Ang: 0 O 0.00526 -0.01636 -0.32640 1 O -0.00310 -0.01356 0.48719 2 O -0.45625 -0.00220 -0.66348 3 O 0.45551 -0.00256 -0.66554 4 O 0.08114 0.18776 0.10746 5 O 0.00287 -0.02407 0.54433 6 O 0.02341 0.00624 -0.11189 7 O -0.00757 -0.00381 -0.08717 8 O 0.05250 -0.26858 -0.29713 9 O -0.00412 0.10268 -0.33032 10 O -0.26537 0.05174 0.00571 11 O 0.08818 0.10724 0.08892 12 O -0.11657 -0.21640 -0.19774 13 O 0.57136 0.17363 -0.15964 14 O -0.00174 -0.01575 -0.33838 15 O 0.00047 0.02707 0.45790 16 O -0.45205 -0.00190 -0.65290 17 O 0.45206 -0.00312 -0.65631 18 O 0.04869 0.28759 -0.00006 19 O 0.02233 -0.16427 0.52080 20 O -0.03724 -0.05727 -0.03422 21 O 0.04016 -0.04537 -0.01593 22 O 0.16812 -0.01351 0.09202 23 O 0.13151 0.40270 0.03471 24 O -0.12329 -0.10184 -0.09729 25 O 0.08500 -0.27715 0.12080 26 O 0.17008 0.07830 0.40939 27 O 1.02843 0.55264 0.42198 28 O -0.00162 -0.00891 -0.31700 29 O -0.01170 0.00143 0.47357 30 O -0.45245 0.00584 -0.65778 31 O 0.45330 0.00627 -0.65711 32 O -0.00553 0.05942 0.59988 33 O 0.00023 -0.01083 0.49911 34 O 0.00732 0.00058 -0.07771 35 O -0.00609 0.00100 -0.06503 36 O -0.05413 -0.20504 -0.14886 37 O 0.11379 0.03835 -0.06241 38 O -0.03787 -0.09175 0.00683 39 O 0.14330 0.18184 0.02619 40 O -0.20876 -0.27083 0.22198 41 O 0.08721 -0.13732 -0.01545 42 O -0.20879 -0.54554 0.12511 43 O 0.00151 0.01349 1.44945 44 O 0.00392 -0.00326 1.42930 45 O -0.00229 0.01082 1.41596 46 Ru -0.00178 0.00173 1.63830 47 Ru -0.00256 0.01672 -2.40680 48 Ru 0.00700 0.02691 0.03985 49 Ru -0.01752 0.04810 -0.28540 50 Ru -0.04599 -0.03335 -0.04417 51 Ru 0.10147 -0.68123 0.16906 52 Ru 0.40674 0.37768 0.29650 53 Ru -0.92890 -0.03780 0.17141 54 Ru -0.00092 -0.00207 1.64771 55 Ru 0.00161 0.02626 -2.37014 56 Ru 0.00969 -0.20713 0.24898 57 Ru 0.00770 0.07517 -0.26742 58 Ru -0.12618 0.30637 0.03841 59 Ru 0.02325 0.00655 0.00331 60 Ru -0.77302 -1.06081 -0.31539 61 Ru 0.05239 0.57095 -0.35432 62 Ru 0.00013 -0.00278 1.63313 63 Ru 0.00413 -0.04966 -2.40875 64 Ru 0.02197 0.00937 -0.12195 65 Ru 0.01373 -0.06489 -0.26700 66 Ru 0.28290 0.11319 0.18908 67 Ru -0.30189 -0.25492 0.13539 68 Ru -0.11120 -0.14953 -0.14481 69 O 0.08453 -0.06414 0.26576 70 O -0.76931 0.26722 -0.88947 71 O -0.00981 -0.05830 -0.06682 72 O 0.52092 0.67925 0.04087 73 Ti -0.21582 0.28744 -0.06195 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.214509 -0.016152 20.140624 ( 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 0.049810 -0.037503 23.417330 ( 0.0000, 0.0000, 0.0000) 9 O 3.223129 -0.037440 22.773761 ( 0.0000, 0.0000, 0.0000) 10 O 1.275993 1.518808 21.422356 ( 0.0000, 0.0000, 0.0000) 11 O 5.160526 1.529591 21.439349 ( 0.0000, 0.0000, 0.0000) 12 O 0.079037 -0.010786 25.934410 ( 0.0000, 0.0000, 0.0000) 13 O 4.459601 1.507911 24.655455 ( 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 3.204196 3.066852 20.161173 ( 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 0.095094 3.110384 23.407038 ( 0.0000, 0.0000, 0.0000) 23 O 3.194841 3.087242 22.662861 ( 0.0000, 0.0000, 0.0000) 24 O 1.264082 4.649984 21.406560 ( 0.0000, 0.0000, 0.0000) 25 O 5.177714 4.667634 21.410270 ( 0.0000, 0.0000, 0.0000) 26 O -0.093649 3.014709 25.852046 ( 0.0000, 0.0000, 0.0000) 27 O 4.506978 4.596163 24.587048 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.213319 6.217104 20.133403 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.145060 6.176844 23.419135 ( 0.0000, 0.0000, 0.0000) 37 O 3.188001 6.211590 22.558993 ( 0.0000, 0.0000, 0.0000) 38 O 1.259059 7.767655 21.409319 ( 0.0000, 0.0000, 0.0000) 39 O 5.180230 7.738650 21.443709 ( 0.0000, 0.0000, 0.0000) 40 O 0.119139 6.194014 25.776670 ( 0.0000, 0.0000, 0.0000) 41 O 4.514721 7.736056 24.723728 ( 0.0000, 0.0000, 0.0000) 42 O 2.059467 7.737890 24.745633 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.018184 -0.016122 21.438925 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.205775 1.508890 21.441069 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.259938 -0.101807 24.899487 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.107972 1.485940 24.740249 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.028769 3.081129 21.434157 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214377 4.680246 21.396505 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.320459 3.099744 24.530687 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.109967 4.560846 24.808377 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.022966 6.198065 21.458910 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.231276 7.784793 21.447223 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.094460 7.794440 24.756640 ( 0.0000, 0.0000, 0.0000) 69 O 3.499644 6.284274 26.866162 ( 0.0000, 0.0000, 0.0000) 70 O 2.133630 4.437800 25.248975 ( 0.0000, 0.0000, 0.0000) 71 O 3.279048 0.050418 26.585292 ( 0.0000, 0.0000, 0.0000) 72 O 2.021230 1.474323 24.659584 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.301857 6.129119 25.255257 ( 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 13:19:06 -2.30 +inf -531.184393 3 1 iter: 2 13:20:01 -1.24 -2.03 -649.038882 36 1 iter: 3 13:20:56 -1.82 -1.13 -542.820194 35 1 iter: 4 13:21:51 -1.81 -1.59 -530.197082 4 1 iter: 5 13:22:46 -2.61 -2.46 -530.158401 3 1 iter: 6 13:23:41 -3.02 -2.53 -530.036025 3 1 iter: 7 13:24:35 -3.13 -2.76 -530.045698 3 1 iter: 8 13:25:30 -3.85 -2.61 -529.989619 3 1 iter: 9 13:26:24 -4.02 -3.22 -529.990447 3 1 iter: 10 13:27:18 -4.11 -3.13 -529.978847 3 1 iter: 11 13:28:13 -4.40 -3.61 -529.980770 2 1 iter: 12 13:29:08 -4.58 -3.50 -529.978490 3 1 iter: 13 13:30:02 -4.85 -3.45 -529.980639 3 1 iter: 14 13:30:57 -4.91 -3.53 -529.975464 3 1 iter: 15 13:31:52 -5.16 -3.49 -529.976874 2 1 iter: 16 13:32:47 -5.40 -3.94 -529.976240 2 1 iter: 17 13:33:42 -5.71 -3.98 -529.976075 2 1 iter: 18 13:34:36 -6.05 -3.88 -529.976244 2 1 iter: 19 13:35:30 -6.12 -4.02 -529.977319 3 1 iter: 20 13:36:25 -6.19 -3.98 -529.976566 2 1 iter: 21 13:37:20 -5.98 -4.12 -529.979640 2 1 iter: 22 13:38:15 -6.24 -3.66 -529.977520 2 1 iter: 23 13:39:10 -6.50 -4.33 -529.977378 2 1 iter: 24 13:40:05 -6.66 -4.51 -529.977767 2 1 iter: 25 13:41:00 -7.05 -4.17 -529.977479 2 1 iter: 26 13:41:55 -7.12 -4.40 -529.977342 2 1 iter: 27 13:42:50 -7.35 -4.45 -529.977239 2 1 iter: 28 13:43:44 -7.38 -4.69 -529.977090 2 1 iter: 29 13:44:39 -7.92 -4.82 -529.977350 2 1 Converged after 29 iterations. Dipole moment: (-88.247046, -36.875050, -0.458937) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.191034 Potential: -568.454312 External: +0.000000 XC: -387.737458 Entropy (-ST): -1.836214 Local: +23.941493 -------------------------- Free energy: -530.895457 Extrapolated: -529.977350 Dipole-layer corrected work functions: 5.683084, 7.075460 eV Fermi level: -6.37927 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46496 0.46801 0 339 -6.41712 0.39566 0 340 -6.39571 0.36068 0 341 -6.32565 0.24604 1 338 -6.45084 0.44776 1 339 -6.39643 0.36186 1 340 -6.36104 0.30304 1 341 -6.33172 0.25555 No gap Forces in eV/Ang: 0 O 0.00558 -0.01566 -0.32727 1 O -0.00452 -0.01454 0.48613 2 O -0.45712 -0.00243 -0.66409 3 O 0.45648 -0.00275 -0.66630 4 O 0.07937 0.17156 0.10455 5 O 0.00570 -0.02322 0.54506 6 O 0.02446 0.00848 -0.11571 7 O -0.00872 -0.00378 -0.08949 8 O 0.06306 -0.27850 -0.30768 9 O 0.00023 0.09142 -0.31139 10 O -0.26434 0.06278 0.00638 11 O 0.09114 0.11064 0.09914 12 O -0.13573 -0.23644 -0.20109 13 O 0.58627 0.16529 -0.17605 14 O -0.00156 -0.01603 -0.34028 15 O 0.00039 0.02741 0.45905 16 O -0.45274 -0.00177 -0.65362 17 O 0.45282 -0.00290 -0.65699 18 O 0.05192 0.28462 0.00779 19 O 0.02589 -0.16428 0.52000 20 O -0.03767 -0.05845 -0.03624 21 O 0.04075 -0.04472 -0.01594 22 O 0.15717 -0.00747 0.09716 23 O 0.14387 0.39357 -0.00848 24 O -0.11729 -0.09911 -0.11078 25 O 0.08847 -0.27546 0.13906 26 O 0.21308 0.11590 0.36805 27 O 0.92926 0.53932 0.42858 28 O -0.00139 -0.00822 -0.31812 29 O -0.01182 0.00164 0.47288 30 O -0.45355 0.00568 -0.65825 31 O 0.45411 0.00625 -0.65778 32 O -0.00665 0.05747 0.59069 33 O 0.00648 -0.00946 0.50466 34 O 0.00696 0.00207 -0.07759 35 O -0.00488 0.00219 -0.06188 36 O -0.07756 -0.18294 -0.15209 37 O 0.10836 0.01827 -0.04063 38 O -0.02760 -0.08872 0.00407 39 O 0.12757 0.18652 0.02432 40 O -0.23488 -0.27267 0.23195 41 O 0.10677 -0.10962 -0.02719 42 O -0.18686 -0.51588 0.12744 43 O 0.00151 0.01287 1.44575 44 O 0.00330 -0.00360 1.42603 45 O -0.00204 0.01073 1.41187 46 Ru -0.00187 0.00165 1.63804 47 Ru -0.00166 0.01668 -2.41266 48 Ru 0.01130 0.03650 0.03261 49 Ru -0.01802 0.04586 -0.28479 50 Ru -0.04892 -0.03216 -0.05192 51 Ru 0.09557 -0.63203 0.15735 52 Ru 0.38062 0.35344 0.25802 53 Ru -0.87021 -0.00017 0.16574 54 Ru -0.00060 -0.00181 1.64782 55 Ru 0.00173 0.02720 -2.37594 56 Ru 0.00911 -0.20748 0.25247 57 Ru 0.00619 0.07811 -0.26824 58 Ru -0.12658 0.28918 0.04279 59 Ru 0.02750 -0.00336 0.01156 60 Ru -0.76749 -0.97103 -0.26311 61 Ru -0.05344 0.52685 -0.35427 62 Ru 0.00012 -0.00273 1.63264 63 Ru 0.00449 -0.05018 -2.41465 64 Ru 0.02153 0.00689 -0.12815 65 Ru 0.01332 -0.06665 -0.26450 66 Ru 0.25493 0.10245 0.16146 67 Ru -0.29276 -0.24920 0.12989 68 Ru -0.09787 -0.13391 -0.13781 69 O 0.07450 -0.08008 0.24260 70 O -0.69331 0.10090 -0.92414 71 O -0.00837 -0.05566 -0.02980 72 O 0.48514 0.67868 0.05513 73 Ti -0.10645 0.35176 -0.04855 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O ORu Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.216346 -0.013727 20.140613 ( 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 0.049568 -0.040999 23.419043 ( 0.0000, 0.0000, 0.0000) 9 O 3.221715 -0.036968 22.773330 ( 0.0000, 0.0000, 0.0000) 10 O 1.276128 1.517889 21.422990 ( 0.0000, 0.0000, 0.0000) 11 O 5.161123 1.529522 21.439753 ( 0.0000, 0.0000, 0.0000) 12 O 0.074673 -0.012415 25.927883 ( 0.0000, 0.0000, 0.0000) 13 O 4.461499 1.505573 24.650590 ( 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 3.203786 3.067233 20.161635 ( 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 0.097376 3.108706 23.406374 ( 0.0000, 0.0000, 0.0000) 23 O 3.191655 3.088264 22.666039 ( 0.0000, 0.0000, 0.0000) 24 O 1.264156 4.650150 21.407742 ( 0.0000, 0.0000, 0.0000) 25 O 5.178365 4.667152 21.409704 ( 0.0000, 0.0000, 0.0000) 26 O -0.098545 3.013255 25.857713 ( 0.0000, 0.0000, 0.0000) 27 O 4.514934 4.591919 24.597131 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.214611 6.217042 20.133970 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.146607 6.177633 23.418945 ( 0.0000, 0.0000, 0.0000) 37 O 3.191905 6.213939 22.555004 ( 0.0000, 0.0000, 0.0000) 38 O 1.260269 7.768049 21.408180 ( 0.0000, 0.0000, 0.0000) 39 O 5.182567 7.739257 21.444011 ( 0.0000, 0.0000, 0.0000) 40 O 0.116516 6.192205 25.777404 ( 0.0000, 0.0000, 0.0000) 41 O 4.512065 7.732434 24.725580 ( 0.0000, 0.0000, 0.0000) 42 O 2.058883 7.734715 24.747482 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.019132 -0.016250 21.439906 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.206632 1.508266 21.443013 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260300 -0.103033 24.899790 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.104608 1.488157 24.739401 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.028847 3.081822 21.433605 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214630 4.680207 21.396739 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.319932 3.098196 24.533861 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.117659 4.558895 24.810284 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.024768 6.198439 21.460260 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.232186 7.785346 21.446205 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.092411 7.790085 24.756376 ( 0.0000, 0.0000, 0.0000) 69 O 3.501725 6.283040 26.872929 ( 0.0000, 0.0000, 0.0000) 70 O 2.124273 4.463723 25.219984 ( 0.0000, 0.0000, 0.0000) 71 O 3.280530 0.051985 26.584299 ( 0.0000, 0.0000, 0.0000) 72 O 2.022146 1.479770 24.665660 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.300919 6.125259 25.260864 ( 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 13:46:39 -2.32 +inf -530.279260 3 1 iter: 2 13:47:34 -2.00 -2.37 -558.953602 3 1 iter: 3 13:48:29 -2.23 -1.41 -530.289848 4 1 iter: 4 13:49:23 -2.97 -2.45 -530.071157 3 1 iter: 5 13:50:20 -3.41 -2.91 -530.053353 3 1 iter: 6 13:51:14 -3.87 -3.00 -530.038843 3 1 iter: 7 13:52:08 -4.44 -3.33 -530.041440 2 1 iter: 8 13:53:03 -4.44 -3.32 -530.038396 3 1 iter: 9 13:53:58 -4.61 -3.43 -530.034130 2 1 iter: 10 13:54:52 -5.06 -3.48 -530.038100 2 1 iter: 11 13:55:47 -5.18 -3.52 -530.034418 3 1 iter: 12 13:56:42 -5.12 -3.57 -530.034632 3 1 iter: 13 13:57:36 -5.11 -3.94 -530.033589 2 1 iter: 14 13:58:31 -5.64 -3.85 -530.034061 2 1 iter: 15 13:59:26 -6.05 -4.11 -530.033534 2 1 iter: 16 14:00:20 -6.41 -3.81 -530.034572 2 1 iter: 17 14:01:15 -6.54 -4.24 -530.034049 2 1 iter: 18 14:02:14 -6.61 -4.16 -530.034331 2 1 iter: 19 14:03:10 -6.96 -4.26 -530.034111 2 1 iter: 20 14:04:05 -6.77 -4.21 -530.034768 2 1 iter: 21 14:05:00 -6.81 -4.43 -530.034452 2 1 iter: 22 14:05:54 -6.81 -4.52 -530.034937 2 1 iter: 23 14:06:50 -7.06 -4.37 -530.034780 2 1 iter: 24 14:07:40 -7.30 -4.43 -530.034848 2 1 iter: 25 14:08:29 -7.43 -4.50 -530.034564 2 1 Converged after 25 iterations. Dipole moment: (-88.030817, -36.697942, -0.456852) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.925958 Potential: -568.255868 External: +0.000000 XC: -387.737110 Entropy (-ST): -1.837944 Local: +23.951429 -------------------------- Free energy: -530.953535 Extrapolated: -530.034564 Dipole-layer corrected work functions: 5.683337, 7.069387 eV Fermi level: -6.37636 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46312 0.46950 0 339 -6.41449 0.39612 0 340 -6.39084 0.35742 0 341 -6.32634 0.25167 1 338 -6.44761 0.44730 1 339 -6.39417 0.36293 1 340 -6.35777 0.30244 1 341 -6.33383 0.26349 No gap Forces in eV/Ang: 0 O 0.00570 -0.01493 -0.32669 1 O -0.00599 -0.01556 0.48632 2 O -0.45722 -0.00278 -0.66476 3 O 0.45666 -0.00303 -0.66715 4 O 0.07198 0.14601 0.10458 5 O 0.00770 -0.02212 0.54855 6 O 0.02519 0.01030 -0.11791 7 O -0.00954 -0.00367 -0.09063 8 O 0.07042 -0.27218 -0.30718 9 O 0.01103 0.07515 -0.28518 10 O -0.25791 0.07865 0.00542 11 O 0.09293 0.11002 0.10578 12 O -0.11959 -0.24186 -0.17577 13 O 0.57489 0.15940 -0.16001 14 O -0.00148 -0.01626 -0.34095 15 O 0.00027 0.02773 0.46131 16 O -0.45273 -0.00167 -0.65438 17 O 0.45283 -0.00261 -0.65775 18 O 0.05544 0.27281 0.00989 19 O 0.02750 -0.16361 0.51916 20 O -0.03825 -0.05875 -0.03671 21 O 0.04190 -0.04387 -0.01537 22 O 0.13977 0.01431 0.09155 23 O 0.14454 0.37862 -0.04575 24 O -0.10784 -0.09603 -0.12108 25 O 0.08982 -0.26248 0.15152 26 O 0.23713 0.15487 0.32048 27 O 0.81300 0.50308 0.41842 28 O -0.00132 -0.00731 -0.31764 29 O -0.01194 0.00206 0.47399 30 O -0.45384 0.00563 -0.65873 31 O 0.45407 0.00626 -0.65847 32 O -0.00630 0.05363 0.57456 33 O 0.01073 -0.00828 0.51342 34 O 0.00665 0.00310 -0.07661 35 O -0.00338 0.00339 -0.05863 36 O -0.09292 -0.17375 -0.14935 37 O 0.08638 -0.01375 0.00726 38 O -0.02469 -0.08774 0.00802 39 O 0.10342 0.18312 0.02228 40 O -0.23672 -0.27449 0.23571 41 O 0.12556 -0.06799 -0.04161 42 O -0.16328 -0.48220 0.12062 43 O 0.00145 0.01212 1.44494 44 O 0.00276 -0.00407 1.42591 45 O -0.00185 0.01074 1.41099 46 Ru -0.00192 0.00161 1.63841 47 Ru -0.00090 0.01634 -2.41353 48 Ru 0.01625 0.04717 0.02757 49 Ru -0.01864 0.04302 -0.28253 50 Ru -0.04979 -0.03048 -0.05530 51 Ru 0.08968 -0.58106 0.14754 52 Ru 0.36247 0.32836 0.21192 53 Ru -0.80918 0.02859 0.14246 54 Ru -0.00023 -0.00176 1.64851 55 Ru 0.00191 0.02806 -2.37628 56 Ru 0.00865 -0.20753 0.25913 57 Ru 0.00445 0.08087 -0.26742 58 Ru -0.11995 0.26742 0.04547 59 Ru 0.02653 -0.00989 0.02404 60 Ru -0.75174 -0.87861 -0.24260 61 Ru -0.14780 0.49148 -0.36069 62 Ru 0.00008 -0.00247 1.63274 63 Ru 0.00488 -0.05032 -2.41527 64 Ru 0.02219 0.00447 -0.12889 65 Ru 0.01215 -0.06841 -0.26075 66 Ru 0.23124 0.09407 0.13616 67 Ru -0.27895 -0.23275 0.12454 68 Ru -0.08187 -0.12884 -0.14204 69 O 0.04548 -0.08958 0.20920 70 O -0.60258 -0.16642 -0.85692 71 O -0.00720 -0.05320 0.00329 72 O 0.42532 0.64708 0.03179 73 Ti -0.00546 0.41397 -0.02966 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O ORu Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.218384 -0.010973 20.140914 ( 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 0.049636 -0.045265 23.420205 ( 0.0000, 0.0000, 0.0000) 9 O 3.220351 -0.036418 22.772379 ( 0.0000, 0.0000, 0.0000) 10 O 1.275615 1.517336 21.423664 ( 0.0000, 0.0000, 0.0000) 11 O 5.162024 1.529716 21.440514 ( 0.0000, 0.0000, 0.0000) 12 O 0.069954 -0.014755 25.920832 ( 0.0000, 0.0000, 0.0000) 13 O 4.464734 1.503604 24.645286 ( 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 3.203493 3.068083 20.162184 ( 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 0.099849 3.107289 23.405809 ( 0.0000, 0.0000, 0.0000) 23 O 3.188623 3.090065 22.669043 ( 0.0000, 0.0000, 0.0000) 24 O 1.264061 4.650096 21.408589 ( 0.0000, 0.0000, 0.0000) 25 O 5.179294 4.665972 21.409747 ( 0.0000, 0.0000, 0.0000) 26 O -0.102729 3.012407 25.863883 ( 0.0000, 0.0000, 0.0000) 27 O 4.523877 4.587845 24.608740 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.216007 6.217078 20.135896 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.147727 6.178130 23.418424 ( 0.0000, 0.0000, 0.0000) 37 O 3.196036 6.216132 22.551376 ( 0.0000, 0.0000, 0.0000) 38 O 1.261474 7.768175 21.407017 ( 0.0000, 0.0000, 0.0000) 39 O 5.185025 7.740355 21.444314 ( 0.0000, 0.0000, 0.0000) 40 O 0.113214 6.189535 25.778763 ( 0.0000, 0.0000, 0.0000) 41 O 4.509877 7.728850 24.727378 ( 0.0000, 0.0000, 0.0000) 42 O 2.058126 7.730456 24.749646 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.020043 -0.016504 21.440835 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.207701 1.506560 21.445282 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.261244 -0.103609 24.900291 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.099690 1.490848 24.738444 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.028745 3.083077 21.433154 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214906 4.680213 21.397207 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.318402 3.095095 24.536493 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.123692 4.557819 24.811266 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.027069 6.199048 21.461778 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.232598 7.785479 21.445368 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.090335 7.785118 24.755711 ( 0.0000, 0.0000, 0.0000) 69 O 3.503606 6.281293 26.880355 ( 0.0000, 0.0000, 0.0000) 70 O 2.114167 4.486739 25.188870 ( 0.0000, 0.0000, 0.0000) 71 O 3.282093 0.053515 26.583294 ( 0.0000, 0.0000, 0.0000) 72 O 2.023523 1.486991 24.671680 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.301524 6.123279 25.266489 ( 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 14:10:19 -2.33 +inf -530.133692 3 1 iter: 2 14:11:08 -3.19 -2.99 -530.107926 3 1 iter: 3 14:11:57 -3.56 -2.98 -530.427458 3 1 iter: 4 14:12:45 -3.90 -2.37 -530.110255 3 1 iter: 5 14:13:34 -4.30 -3.07 -530.111880 3 1 iter: 6 14:14:23 -4.37 -3.13 -530.102965 3 1 iter: 7 14:15:12 -4.62 -3.51 -530.104500 2 1 iter: 8 14:16:01 -4.83 -3.47 -530.101012 2 1 iter: 9 14:16:50 -4.90 -3.65 -530.107594 3 1 iter: 10 14:17:39 -4.94 -3.36 -530.101163 2 1 iter: 11 14:18:28 -5.19 -3.36 -530.101035 3 1 iter: 12 14:19:17 -5.77 -3.77 -530.100884 3 1 iter: 13 14:20:06 -5.94 -3.88 -530.101254 2 1 iter: 14 14:20:54 -6.02 -4.13 -530.100674 2 1 iter: 15 14:21:43 -6.22 -3.92 -530.101671 2 1 iter: 16 14:22:32 -6.80 -4.23 -530.101067 2 1 iter: 17 14:23:21 -6.81 -4.13 -530.101462 2 1 iter: 18 14:24:10 -6.54 -4.19 -530.101679 2 1 iter: 19 14:24:59 -6.44 -4.18 -530.102023 2 1 iter: 20 14:25:48 -6.57 -4.22 -530.101719 2 1 iter: 21 14:26:36 -6.79 -4.54 -530.101987 2 1 iter: 22 14:27:25 -7.04 -4.29 -530.101290 2 1 iter: 23 14:28:14 -7.18 -4.52 -530.101718 2 1 iter: 24 14:29:03 -7.64 -4.52 -530.101670 2 1 Converged after 24 iterations. Dipole moment: (-87.734585, -36.455597, -0.455677) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.649177 Potential: -568.057305 External: +0.000000 XC: -387.728606 Entropy (-ST): -1.838052 Local: +23.954089 -------------------------- Free energy: -531.020696 Extrapolated: -530.101670 Dipole-layer corrected work functions: 5.682988, 7.065472 eV Fermi level: -6.37423 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46174 0.47054 0 339 -6.41284 0.39690 0 340 -6.38659 0.35390 0 341 -6.32764 0.25706 1 338 -6.44532 0.44707 1 339 -6.39318 0.36483 1 340 -6.35541 0.30206 1 341 -6.33619 0.27069 No gap Forces in eV/Ang: 0 O 0.00586 -0.01329 -0.32757 1 O -0.00763 -0.01553 0.48656 2 O -0.45759 -0.00279 -0.66358 3 O 0.45704 -0.00296 -0.66612 4 O 0.06772 0.11807 0.10221 5 O 0.00981 -0.02044 0.54869 6 O 0.02556 0.01263 -0.12077 7 O -0.01036 -0.00321 -0.09184 8 O 0.07872 -0.26074 -0.30250 9 O 0.01618 0.06269 -0.24454 10 O -0.23867 0.08602 0.00673 11 O 0.09166 0.10839 0.11348 12 O -0.11648 -0.23424 -0.20594 13 O 0.55006 0.15695 -0.14838 14 O -0.00115 -0.01615 -0.34321 15 O 0.00017 0.02824 0.46160 16 O -0.45308 -0.00207 -0.65328 17 O 0.45323 -0.00284 -0.65662 18 O 0.05751 0.25477 0.01660 19 O 0.02834 -0.16084 0.51761 20 O -0.03934 -0.05853 -0.03738 21 O 0.04334 -0.04249 -0.01443 22 O 0.11693 0.02426 0.08864 23 O 0.14353 0.35304 -0.07757 24 O -0.09352 -0.08595 -0.12633 25 O 0.09144 -0.24521 0.15921 26 O 0.21030 0.18462 0.35481 27 O 0.66753 0.43752 0.38776 28 O -0.00115 -0.00674 -0.31833 29 O -0.01204 0.00195 0.47512 30 O -0.45443 0.00573 -0.65742 31 O 0.45439 0.00638 -0.65743 32 O 0.00183 0.04935 0.52916 33 O 0.01638 -0.00697 0.51939 34 O 0.00596 0.00356 -0.07509 35 O -0.00137 0.00425 -0.05362 36 O -0.11385 -0.14412 -0.14167 37 O 0.06345 -0.04209 0.03944 38 O -0.01884 -0.08245 0.01066 39 O 0.08178 0.17471 0.02202 40 O -0.24606 -0.26956 0.23892 41 O 0.12660 -0.03626 -0.05463 42 O -0.13264 -0.43028 0.11563 43 O 0.00136 0.01179 1.44521 44 O 0.00220 -0.00441 1.42671 45 O -0.00161 0.00980 1.41134 46 Ru -0.00192 0.00260 1.63875 47 Ru -0.00005 0.01631 -2.41321 48 Ru 0.02199 0.05918 0.02330 49 Ru -0.01873 0.04108 -0.28120 50 Ru -0.05018 -0.02596 -0.05774 51 Ru 0.07671 -0.49533 0.12500 52 Ru 0.32093 0.28274 0.16043 53 Ru -0.70299 0.04897 0.13780 54 Ru 0.00005 -0.00193 1.64942 55 Ru 0.00212 0.02768 -2.37474 56 Ru 0.00803 -0.20616 0.26892 57 Ru 0.00240 0.08238 -0.26706 58 Ru -0.10991 0.23083 0.04908 59 Ru 0.02905 -0.02098 0.03665 60 Ru -0.70154 -0.72996 -0.20507 61 Ru -0.24625 0.42573 -0.34589 62 Ru 0.00004 -0.00295 1.63293 63 Ru 0.00533 -0.04986 -2.41320 64 Ru 0.02322 0.00201 -0.12098 65 Ru 0.01016 -0.07058 -0.25809 66 Ru 0.18710 0.07698 0.10019 67 Ru -0.25255 -0.21371 0.11858 68 Ru -0.05691 -0.10048 -0.12089 69 O 0.01877 -0.09329 0.16174 70 O -0.52379 -0.24216 -0.87300 71 O -0.00465 -0.04389 0.04060 72 O 0.36475 0.61235 0.04033 73 Ti 0.07953 0.43473 -0.01156 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O ORu Ru O O ORu O Ru O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.220438 -0.008353 20.141350 ( 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 0.049902 -0.049642 23.420992 ( 0.0000, 0.0000, 0.0000) 9 O 3.219074 -0.035878 22.771517 ( 0.0000, 0.0000, 0.0000) 10 O 1.274994 1.516971 21.424351 ( 0.0000, 0.0000, 0.0000) 11 O 5.163017 1.530040 21.441491 ( 0.0000, 0.0000, 0.0000) 12 O 0.065219 -0.017208 25.913231 ( 0.0000, 0.0000, 0.0000) 13 O 4.468339 1.501909 24.640042 ( 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 3.203294 3.069051 20.162820 ( 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 0.102155 3.106036 23.405325 ( 0.0000, 0.0000, 0.0000) 23 O 3.185818 3.092047 22.671657 ( 0.0000, 0.0000, 0.0000) 24 O 1.263977 4.650031 21.409212 ( 0.0000, 0.0000, 0.0000) 25 O 5.180363 4.664621 21.410081 ( 0.0000, 0.0000, 0.0000) 26 O -0.107009 3.012014 25.870988 ( 0.0000, 0.0000, 0.0000) 27 O 4.532128 4.583598 24.620263 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.217491 6.217146 20.138025 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.148425 6.178733 23.417816 ( 0.0000, 0.0000, 0.0000) 37 O 3.199913 6.217942 22.548152 ( 0.0000, 0.0000, 0.0000) 38 O 1.262658 7.768219 21.405919 ( 0.0000, 0.0000, 0.0000) 39 O 5.187359 7.741573 21.444638 ( 0.0000, 0.0000, 0.0000) 40 O 0.109580 6.186587 25.780444 ( 0.0000, 0.0000, 0.0000) 41 O 4.507905 7.725547 24.728948 ( 0.0000, 0.0000, 0.0000) 42 O 2.057500 7.726193 24.751864 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.020876 -0.016756 21.441674 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208715 1.505038 21.447421 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.262154 -0.104192 24.900599 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.094980 1.493639 24.737650 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.028613 3.084274 21.432816 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.215231 4.680119 21.397846 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.316718 3.092445 24.538985 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.128267 4.556714 24.811940 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.029151 6.199598 21.463065 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.232925 7.785472 21.444659 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.088510 7.780393 24.755146 ( 0.0000, 0.0000, 0.0000) 69 O 3.505179 6.279456 26.887483 ( 0.0000, 0.0000, 0.0000) 70 O 2.104186 4.508748 25.156996 ( 0.0000, 0.0000, 0.0000) 71 O 3.283654 0.055078 26.582575 ( 0.0000, 0.0000, 0.0000) 72 O 2.024811 1.494651 24.677725 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.302973 6.121944 25.272076 ( 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 14:30:54 -2.34 +inf -530.326155 3 1 iter: 2 14:31:43 -2.18 -2.48 -549.138333 3 1 iter: 3 14:32:32 -2.36 -1.50 -530.201274 4 1 iter: 4 14:33:21 -3.18 -2.84 -530.189957 3 1 iter: 5 14:34:09 -3.66 -2.92 -530.169101 3 1 iter: 6 14:34:58 -4.02 -3.23 -530.166045 3 1 iter: 7 14:35:47 -4.58 -3.20 -530.165171 3 1 iter: 8 14:36:36 -4.59 -3.43 -530.162601 2 1 iter: 9 14:37:26 -4.69 -3.54 -530.160461 2 1 iter: 10 14:38:15 -5.23 -3.29 -530.164343 2 1 iter: 11 14:39:04 -5.20 -3.47 -530.161821 2 1 iter: 12 14:39:52 -4.97 -3.72 -530.159839 3 1 iter: 13 14:40:41 -5.34 -3.69 -530.160182 3 1 iter: 14 14:41:30 -5.77 -3.79 -530.159926 2 1 iter: 15 14:42:19 -6.00 -3.95 -530.160415 2 1 iter: 16 14:43:08 -6.14 -4.22 -530.160207 2 1 iter: 17 14:43:57 -6.42 -4.07 -530.161274 2 1 iter: 18 14:44:46 -6.96 -4.15 -530.160411 2 1 iter: 19 14:45:34 -6.91 -4.30 -530.161047 2 1 iter: 20 14:46:23 -6.77 -4.35 -530.160979 2 1 iter: 21 14:47:12 -6.85 -4.39 -530.161056 2 1 iter: 22 14:48:01 -7.34 -4.43 -530.160852 2 1 iter: 23 14:48:50 -7.73 -4.79 -530.160948 2 1 Converged after 23 iterations. Dipole moment: (-87.364678, -36.176913, -0.454540) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.385808 Potential: -567.873324 External: +0.000000 XC: -387.718500 Entropy (-ST): -1.837403 Local: +23.963770 -------------------------- Free energy: -531.079649 Extrapolated: -530.160948 Dipole-layer corrected work functions: 5.682816, 7.061852 eV Fermi level: -6.37233 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46062 0.47160 0 339 -6.41179 0.39826 0 340 -6.38356 0.35203 0 341 -6.32818 0.26091 1 338 -6.44326 0.44683 1 339 -6.39256 0.36694 1 340 -6.35342 0.30190 1 341 -6.33839 0.27730 No gap Forces in eV/Ang: 0 O 0.00605 -0.01193 -0.32686 1 O -0.00923 -0.01607 0.48817 2 O -0.45705 -0.00302 -0.66381 3 O 0.45651 -0.00313 -0.66650 4 O 0.05727 0.08313 0.09729 5 O 0.01193 -0.01886 0.55078 6 O 0.02592 0.01497 -0.12239 7 O -0.01120 -0.00287 -0.09150 8 O 0.08611 -0.23217 -0.29091 9 O 0.02146 0.04632 -0.19952 10 O -0.21649 0.09366 0.00636 11 O 0.08655 0.10421 0.11676 12 O -0.11102 -0.20151 -0.23307 13 O 0.48948 0.16738 -0.12447 14 O -0.00093 -0.01585 -0.34354 15 O 0.00001 0.02901 0.46322 16 O -0.45257 -0.00201 -0.65358 17 O 0.45275 -0.00261 -0.65687 18 O 0.05956 0.23114 0.02065 19 O 0.02879 -0.15838 0.51636 20 O -0.04028 -0.05769 -0.03696 21 O 0.04466 -0.04048 -0.01228 22 O 0.08930 0.03332 0.08246 23 O 0.15707 0.32108 -0.11709 24 O -0.07951 -0.07613 -0.13255 25 O 0.08929 -0.22277 0.16526 26 O 0.20016 0.20792 0.42204 27 O 0.53712 0.42316 0.39307 28 O -0.00092 -0.00617 -0.31784 29 O -0.01228 0.00218 0.47743 30 O -0.45409 0.00561 -0.65742 31 O 0.45379 0.00624 -0.65768 32 O 0.00807 0.04488 0.47316 33 O 0.02111 -0.00586 0.52729 34 O 0.00483 0.00377 -0.07229 35 O 0.00102 0.00497 -0.04710 36 O -0.13665 -0.11894 -0.13424 37 O 0.03439 -0.06330 0.06724 38 O -0.01689 -0.07669 0.01412 39 O 0.05320 0.15954 0.02174 40 O -0.24374 -0.24932 0.23526 41 O 0.12212 -0.01467 -0.06771 42 O -0.10865 -0.37600 0.10686 43 O 0.00125 0.01064 1.44564 44 O 0.00164 -0.00434 1.42794 45 O -0.00136 0.00926 1.41181 46 Ru -0.00191 0.00277 1.63833 47 Ru 0.00071 0.01586 -2.41121 48 Ru 0.02724 0.06916 0.02255 49 Ru -0.01854 0.03881 -0.27850 50 Ru -0.04711 -0.02082 -0.05856 51 Ru 0.06548 -0.41288 0.10392 52 Ru 0.27802 0.24548 0.11601 53 Ru -0.59119 0.08189 0.12714 54 Ru 0.00032 -0.00172 1.64940 55 Ru 0.00240 0.02813 -2.37219 56 Ru 0.00749 -0.20454 0.28000 57 Ru 0.00054 0.08400 -0.26542 58 Ru -0.09753 0.19508 0.05030 59 Ru 0.03055 -0.02922 0.04675 60 Ru -0.65071 -0.59062 -0.16826 61 Ru -0.34881 0.35035 -0.32346 62 Ru -0.00001 -0.00298 1.63243 63 Ru 0.00581 -0.04982 -2.41065 64 Ru 0.02442 0.00079 -0.10816 65 Ru 0.00832 -0.07241 -0.25430 66 Ru 0.14759 0.06279 0.06749 67 Ru -0.22602 -0.18899 0.11370 68 Ru -0.03286 -0.08614 -0.10875 69 O -0.01314 -0.09392 0.11912 70 O -0.37720 -0.40614 -0.81707 71 O -0.00533 -0.03684 0.06430 72 O 0.30712 0.53537 0.04769 73 Ti 0.16390 0.45517 0.00253 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O ORu Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.222575 -0.005731 20.142059 ( 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 0.050533 -0.054343 23.421168 ( 0.0000, 0.0000, 0.0000) 9 O 3.217858 -0.035307 22.770500 ( 0.0000, 0.0000, 0.0000) 10 O 1.273954 1.516942 21.425065 ( 0.0000, 0.0000, 0.0000) 11 O 5.164210 1.530619 21.442833 ( 0.0000, 0.0000, 0.0000) 12 O 0.060143 -0.019745 25.904397 ( 0.0000, 0.0000, 0.0000) 13 O 4.472551 1.500958 24.634688 ( 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 3.203250 3.070357 20.163578 ( 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 0.104368 3.104962 23.404970 ( 0.0000, 0.0000, 0.0000) 23 O 3.183583 3.094595 22.673736 ( 0.0000, 0.0000, 0.0000) 24 O 1.263793 4.649842 21.409428 ( 0.0000, 0.0000, 0.0000) 25 O 5.181686 4.662738 21.411004 ( 0.0000, 0.0000, 0.0000) 26 O -0.110984 3.012235 25.880488 ( 0.0000, 0.0000, 0.0000) 27 O 4.540724 4.580135 24.633223 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.219135 6.217312 20.140935 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.148413 6.179279 23.416916 ( 0.0000, 0.0000, 0.0000) 37 O 3.203634 6.219487 22.545277 ( 0.0000, 0.0000, 0.0000) 38 O 1.263772 7.768050 21.404865 ( 0.0000, 0.0000, 0.0000) 39 O 5.189608 7.743098 21.445004 ( 0.0000, 0.0000, 0.0000) 40 O 0.105308 6.183110 25.782732 ( 0.0000, 0.0000, 0.0000) 41 O 4.506201 7.722218 24.730286 ( 0.0000, 0.0000, 0.0000) 42 O 2.056759 7.721289 24.754312 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.021664 -0.017058 21.442418 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209816 1.503032 21.449624 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.263305 -0.104298 24.901020 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.089671 1.496946 24.737037 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.028367 3.085754 21.432616 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.215634 4.679974 21.398734 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.314302 3.089214 24.541083 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.130514 4.555878 24.811974 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.031346 6.200250 21.464283 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.232883 7.785126 21.444224 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.086900 7.775411 24.754428 ( 0.0000, 0.0000, 0.0000) 69 O 3.506329 6.277305 26.894803 ( 0.0000, 0.0000, 0.0000) 70 O 2.094642 4.528263 25.123409 ( 0.0000, 0.0000, 0.0000) 71 O 3.285217 0.056644 26.581898 ( 0.0000, 0.0000, 0.0000) 72 O 2.026505 1.503236 24.684020 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.305887 6.122073 25.277557 ( 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 14:50:40 -2.30 +inf -530.609047 3 1 iter: 2 14:51:29 -1.79 -2.27 -574.784729 4 1 iter: 3 14:52:18 -2.09 -1.32 -531.451585 3 1 iter: 4 14:53:07 -2.57 -2.11 -530.259994 3 1 iter: 5 14:53:56 -3.12 -2.92 -530.236683 3 1 iter: 6 14:54:45 -3.59 -2.99 -530.226546 3 1 iter: 7 14:55:34 -4.23 -3.11 -530.226826 3 1 iter: 8 14:56:23 -4.45 -3.29 -530.249902 3 1 iter: 9 14:57:12 -4.70 -2.92 -530.225481 2 1 iter: 10 14:58:01 -4.82 -3.37 -530.222454 3 1 iter: 11 14:58:50 -4.90 -3.56 -530.226466 2 1 iter: 12 14:59:38 -4.89 -3.29 -530.220952 3 1 iter: 13 15:00:27 -5.12 -3.78 -530.218352 3 1 iter: 14 15:01:16 -5.71 -3.49 -530.219540 3 1 iter: 15 15:02:05 -5.74 -3.88 -530.219367 2 1 iter: 16 15:02:54 -5.76 -3.97 -530.218942 2 1 iter: 17 15:03:43 -6.15 -3.73 -530.219366 2 1 iter: 18 15:04:32 -6.56 -4.01 -530.219581 2 1 iter: 19 15:05:21 -6.59 -4.09 -530.219624 2 1 iter: 20 15:06:10 -6.06 -4.16 -530.220671 2 1 iter: 21 15:06:59 -6.67 -4.26 -530.220588 2 1 iter: 22 15:07:48 -7.04 -4.25 -530.220094 2 1 iter: 23 15:08:37 -6.96 -4.46 -530.220649 2 1 iter: 24 15:09:26 -7.17 -4.25 -530.220671 2 1 iter: 25 15:10:14 -7.25 -4.26 -530.220272 2 1 iter: 26 15:11:03 -7.61 -4.60 -530.220271 2 1 Converged after 26 iterations. Dipole moment: (-86.891170, -35.887678, -0.453722) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.091619 Potential: -567.677771 External: +0.000000 XC: -387.694164 Entropy (-ST): -1.836401 Local: +23.978246 -------------------------- Free energy: -531.138472 Extrapolated: -530.220271 Dipole-layer corrected work functions: 5.683081, 7.059635 eV Fermi level: -6.37136 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46034 0.47256 0 339 -6.41157 0.39946 0 340 -6.38241 0.35173 0 341 -6.32870 0.26329 1 338 -6.44186 0.44621 1 339 -6.39282 0.36897 1 340 -6.35267 0.30228 1 341 -6.34064 0.28254 No gap Forces in eV/Ang: 0 O 0.00622 -0.00992 -0.32738 1 O -0.01090 -0.01594 0.49006 2 O -0.45759 -0.00311 -0.66389 3 O 0.45700 -0.00315 -0.66671 4 O 0.04840 0.05425 0.08768 5 O 0.01370 -0.01691 0.55071 6 O 0.02554 0.01727 -0.12441 7 O -0.01145 -0.00230 -0.09132 8 O 0.09092 -0.20776 -0.27084 9 O 0.02272 0.03474 -0.15121 10 O -0.18839 0.09550 0.00544 11 O 0.07791 0.09642 0.11794 12 O -0.07762 -0.16484 -0.23226 13 O 0.41996 0.15311 -0.12417 14 O -0.00052 -0.01542 -0.34520 15 O -0.00012 0.02962 0.46373 16 O -0.45321 -0.00223 -0.65377 17 O 0.45340 -0.00268 -0.65699 18 O 0.06127 0.20524 0.02297 19 O 0.02828 -0.15472 0.51500 20 O -0.04164 -0.05655 -0.03692 21 O 0.04652 -0.03842 -0.01046 22 O 0.05918 0.02832 0.07846 23 O 0.17255 0.28480 -0.14418 24 O -0.06276 -0.06331 -0.13447 25 O 0.08585 -0.20063 0.16775 26 O 0.27189 0.22071 0.39317 27 O 0.30728 0.38027 0.34724 28 O -0.00067 -0.00598 -0.31827 29 O -0.01258 0.00218 0.48013 30 O -0.45484 0.00564 -0.65738 31 O 0.45432 0.00621 -0.65795 32 O 0.01223 0.04047 0.39649 33 O 0.02534 -0.00487 0.53269 34 O 0.00341 0.00361 -0.06993 35 O 0.00387 0.00551 -0.04058 36 O -0.15774 -0.08077 -0.12047 37 O 0.02603 -0.07988 0.06895 38 O -0.01317 -0.07021 0.01580 39 O 0.02509 0.14109 0.02127 40 O -0.22981 -0.21767 0.21747 41 O 0.10914 0.00279 -0.07449 42 O -0.08118 -0.32399 0.10757 43 O 0.00114 0.00970 1.44461 44 O 0.00113 -0.00437 1.42774 45 O -0.00114 0.00840 1.41110 46 Ru -0.00187 0.00349 1.63715 47 Ru 0.00145 0.01560 -2.41219 48 Ru 0.03325 0.07951 0.02206 49 Ru -0.01821 0.03661 -0.27741 50 Ru -0.04423 -0.01548 -0.05759 51 Ru 0.05157 -0.32127 0.07583 52 Ru 0.23285 0.19637 0.06526 53 Ru -0.46619 0.12872 0.12231 54 Ru 0.00052 -0.00178 1.64876 55 Ru 0.00274 0.02793 -2.37216 56 Ru 0.00693 -0.20152 0.29159 57 Ru -0.00168 0.08490 -0.26514 58 Ru -0.08166 0.15185 0.04892 59 Ru 0.03185 -0.03371 0.05103 60 Ru -0.57990 -0.42686 -0.14269 61 Ru -0.40463 0.26094 -0.28210 62 Ru -0.00008 -0.00328 1.63115 63 Ru 0.00635 -0.04947 -2.41040 64 Ru 0.02670 0.00002 -0.09290 65 Ru 0.00576 -0.07395 -0.25249 66 Ru 0.10232 0.04726 0.03244 67 Ru -0.19337 -0.16411 0.10564 68 Ru -0.00954 -0.07102 -0.09541 69 O -0.02910 -0.09913 0.07905 70 O -0.28572 -0.51755 -0.76422 71 O -0.00354 -0.02631 0.09155 72 O 0.26241 0.48445 0.06926 73 Ti 0.22012 0.45545 0.01253 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O ORu Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.224781 -0.003096 20.143004 ( 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 0.051548 -0.059404 23.420689 ( 0.0000, 0.0000, 0.0000) 9 O 3.216695 -0.034640 22.769378 ( 0.0000, 0.0000, 0.0000) 10 O 1.272525 1.517237 21.425781 ( 0.0000, 0.0000, 0.0000) 11 O 5.165563 1.531443 21.444561 ( 0.0000, 0.0000, 0.0000) 12 O 0.055273 -0.022271 25.894778 ( 0.0000, 0.0000, 0.0000) 13 O 4.477298 1.500512 24.628942 ( 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 3.203408 3.072040 20.164431 ( 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 0.106381 3.103899 23.404832 ( 0.0000, 0.0000, 0.0000) 23 O 3.182162 3.097729 22.675264 ( 0.0000, 0.0000, 0.0000) 24 O 1.263535 4.649555 21.409195 ( 0.0000, 0.0000, 0.0000) 25 O 5.183269 4.660262 21.412564 ( 0.0000, 0.0000, 0.0000) 26 O -0.113071 3.013075 25.891064 ( 0.0000, 0.0000, 0.0000) 27 O 4.547862 4.577358 24.646726 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.220885 6.217596 20.144397 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.147562 6.179943 23.415778 ( 0.0000, 0.0000, 0.0000) 37 O 3.207405 6.220705 22.542480 ( 0.0000, 0.0000, 0.0000) 38 O 1.264803 7.767640 21.403874 ( 0.0000, 0.0000, 0.0000) 39 O 5.191692 7.744907 21.445417 ( 0.0000, 0.0000, 0.0000) 40 O 0.100543 6.179260 25.785491 ( 0.0000, 0.0000, 0.0000) 41 O 4.504728 7.718906 24.731385 ( 0.0000, 0.0000, 0.0000) 42 O 2.055952 7.715679 24.757144 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.022359 -0.017401 21.443040 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210951 1.500641 21.451742 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.264741 -0.104029 24.901423 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.083956 1.501053 24.736790 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.028034 3.087407 21.432554 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.216126 4.679804 21.399805 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.311196 3.085792 24.542488 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.130709 4.555164 24.811521 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.033518 6.200980 21.465336 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.232475 7.784374 21.444095 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.085566 7.770274 24.753540 ( 0.0000, 0.0000, 0.0000) 69 O 3.507211 6.274763 26.902171 ( 0.0000, 0.0000, 0.0000) 70 O 2.084932 4.545058 25.088428 ( 0.0000, 0.0000, 0.0000) 71 O 3.286777 0.058228 26.581431 ( 0.0000, 0.0000, 0.0000) 72 O 2.028888 1.513162 24.690708 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.309978 6.123635 25.282780 ( 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 15:12:54 -2.30 +inf -530.427659 3 1 iter: 2 15:13:43 -2.20 -2.49 -547.972914 3 1 iter: 3 15:14:31 -2.38 -1.51 -530.313253 4 1 iter: 4 15:15:20 -3.25 -2.84 -530.302764 3 1 iter: 5 15:16:09 -3.65 -2.97 -530.285436 3 1 iter: 6 15:16:59 -3.97 -3.16 -530.285109 3 1 iter: 7 15:17:48 -4.54 -3.06 -530.282950 3 1 iter: 8 15:18:36 -4.71 -3.31 -530.278435 3 1 iter: 9 15:19:25 -4.77 -3.56 -530.276902 2 1 iter: 10 15:20:14 -5.16 -3.30 -530.288024 3 1 iter: 11 15:21:03 -5.07 -3.19 -530.279773 3 1 iter: 12 15:21:52 -4.89 -3.49 -530.278328 3 1 iter: 13 15:22:41 -5.27 -3.84 -530.276735 3 1 iter: 14 15:23:30 -5.81 -4.00 -530.277158 2 1 iter: 15 15:24:19 -6.07 -4.16 -530.276511 2 1 iter: 16 15:25:08 -6.50 -3.93 -530.277929 2 1 iter: 17 15:25:57 -6.47 -4.01 -530.276841 2 1 iter: 18 15:26:45 -6.44 -4.18 -530.277039 2 1 iter: 19 15:27:34 -6.62 -4.17 -530.277006 2 1 iter: 20 15:28:23 -6.68 -4.38 -530.277815 2 1 iter: 21 15:29:12 -6.89 -4.19 -530.277331 2 1 iter: 22 15:30:01 -7.15 -4.66 -530.277756 2 1 iter: 23 15:30:50 -7.43 -4.27 -530.277368 2 1 Converged after 23 iterations. Dipole moment: (-86.426705, -35.594217, -0.453383) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.789798 Potential: -567.467748 External: +0.000000 XC: -387.672334 Entropy (-ST): -1.834904 Local: +23.990368 -------------------------- Free energy: -531.194820 Extrapolated: -530.277368 Dipole-layer corrected work functions: 5.683024, 7.058548 eV Fermi level: -6.37079 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46027 0.47326 0 339 -6.41167 0.40053 0 340 -6.38176 0.35160 0 341 -6.32906 0.26478 1 338 -6.44085 0.44555 1 339 -6.39374 0.37142 1 340 -6.35305 0.30385 1 341 -6.34225 0.28609 No gap Forces in eV/Ang: 0 O 0.00619 -0.00778 -0.32743 1 O -0.01259 -0.01513 0.49272 2 O -0.45729 -0.00343 -0.66359 3 O 0.45662 -0.00341 -0.66656 4 O 0.03331 0.01527 0.07185 5 O 0.01443 -0.01456 0.55193 6 O 0.02506 0.01919 -0.12593 7 O -0.01160 -0.00168 -0.09077 8 O 0.08865 -0.17454 -0.23276 9 O 0.02617 0.01408 -0.09234 10 O -0.15088 0.09717 0.00389 11 O 0.06503 0.08195 0.11505 12 O -0.05612 -0.15234 -0.25268 13 O 0.31166 0.13088 -0.10775 14 O -0.00021 -0.01505 -0.34609 15 O -0.00036 0.02953 0.46423 16 O -0.45310 -0.00278 -0.65363 17 O 0.45329 -0.00304 -0.65680 18 O 0.06118 0.16309 0.02410 19 O 0.02636 -0.15061 0.51311 20 O -0.04287 -0.05486 -0.03688 21 O 0.04839 -0.03592 -0.00867 22 O 0.02667 0.02600 0.06538 23 O 0.18092 0.22846 -0.17265 24 O -0.04076 -0.04606 -0.12812 25 O 0.07218 -0.15883 0.16492 26 O 0.31917 0.22775 0.32066 27 O 0.15024 0.33310 0.30142 28 O -0.00039 -0.00552 -0.31742 29 O -0.01297 0.00272 0.48368 30 O -0.45475 0.00623 -0.65688 31 O 0.45405 0.00668 -0.65776 32 O 0.01036 0.03186 0.30409 33 O 0.02910 -0.00422 0.54000 34 O 0.00227 0.00355 -0.06796 35 O 0.00672 0.00605 -0.03422 36 O -0.16922 -0.04785 -0.10242 37 O 0.01830 -0.09705 0.08066 38 O -0.01176 -0.06045 0.02018 39 O -0.01143 0.11497 0.01975 40 O -0.20908 -0.16854 0.18344 41 O 0.09945 0.02702 -0.08159 42 O -0.04072 -0.25426 0.11043 43 O 0.00095 0.00951 1.44345 44 O 0.00064 -0.00556 1.42757 45 O -0.00090 0.00776 1.41078 46 Ru -0.00181 0.00494 1.63780 47 Ru 0.00214 0.01469 -2.41278 48 Ru 0.03967 0.08959 0.02355 49 Ru -0.01778 0.03372 -0.27610 50 Ru -0.04081 -0.00965 -0.05128 51 Ru 0.03564 -0.21815 0.04858 52 Ru 0.18441 0.14304 0.01142 53 Ru -0.31985 0.17162 0.11741 54 Ru 0.00071 -0.00299 1.64965 55 Ru 0.00313 0.02702 -2.36977 56 Ru 0.00671 -0.19863 0.30476 57 Ru -0.00390 0.08476 -0.26407 58 Ru -0.05990 0.10210 0.04788 59 Ru 0.03234 -0.03657 0.05383 60 Ru -0.50404 -0.23931 -0.12395 61 Ru -0.43542 0.16492 -0.22984 62 Ru -0.00017 -0.00309 1.63148 63 Ru 0.00689 -0.04797 -2.40817 64 Ru 0.02923 0.00023 -0.07238 65 Ru 0.00258 -0.07435 -0.25092 66 Ru 0.05613 0.03079 -0.00013 67 Ru -0.15373 -0.12420 0.09392 68 Ru 0.00876 -0.06392 -0.08287 69 O -0.04020 -0.11640 0.02738 70 O -0.13174 -0.59730 -0.68134 71 O 0.00079 -0.01787 0.11102 72 O 0.19647 0.36185 0.03900 73 Ti 0.24207 0.43406 0.03129 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O O ORu Ru O O ORu O ORu Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.226989 -0.000619 20.144217 ( 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 0.053027 -0.064928 23.419450 ( 0.0000, 0.0000, 0.0000) 9 O 3.215671 -0.033997 22.768219 ( 0.0000, 0.0000, 0.0000) 10 O 1.270607 1.518049 21.426491 ( 0.0000, 0.0000, 0.0000) 11 O 5.167107 1.532546 21.446831 ( 0.0000, 0.0000, 0.0000) 12 O 0.050413 -0.025367 25.883524 ( 0.0000, 0.0000, 0.0000) 13 O 4.482331 1.500732 24.622893 ( 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 3.203856 3.074069 20.165410 ( 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 0.108100 3.102938 23.404878 ( 0.0000, 0.0000, 0.0000) 23 O 3.181866 3.101477 22.675869 ( 0.0000, 0.0000, 0.0000) 24 O 1.263235 4.649173 21.408395 ( 0.0000, 0.0000, 0.0000) 25 O 5.185072 4.657205 21.415025 ( 0.0000, 0.0000, 0.0000) 26 O -0.112811 3.014842 25.902526 ( 0.0000, 0.0000, 0.0000) 27 O 4.554522 4.575732 24.661172 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.222672 6.217991 20.148593 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.145610 6.180620 23.414307 ( 0.0000, 0.0000, 0.0000) 37 O 3.211248 6.221385 22.540069 ( 0.0000, 0.0000, 0.0000) 38 O 1.265663 7.766910 21.403037 ( 0.0000, 0.0000, 0.0000) 39 O 5.193389 7.747059 21.445889 ( 0.0000, 0.0000, 0.0000) 40 O 0.095066 6.175083 25.788742 ( 0.0000, 0.0000, 0.0000) 41 O 4.503744 7.715785 24.732078 ( 0.0000, 0.0000, 0.0000) 42 O 2.055263 7.709238 24.760614 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.022898 -0.017800 21.443544 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.212125 1.497736 21.453795 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.266653 -0.103188 24.901793 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.077803 1.506277 24.737135 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.027636 3.089273 21.432728 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.216749 4.679607 21.401140 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.306853 3.082287 24.542693 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.128162 4.554677 24.810390 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.035691 6.201828 21.466216 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.231560 7.783231 21.444398 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.084526 7.764750 24.752344 ( 0.0000, 0.0000, 0.0000) 69 O 3.507779 6.271377 26.909405 ( 0.0000, 0.0000, 0.0000) 70 O 2.076033 4.558177 25.051703 ( 0.0000, 0.0000, 0.0000) 71 O 3.288372 0.059770 26.581168 ( 0.0000, 0.0000, 0.0000) 72 O 2.031964 1.523880 24.696964 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.315252 6.127142 25.287772 ( 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 15:32:41 -2.26 +inf -530.501313 3 1 iter: 2 15:33:30 -2.13 -2.45 -550.595198 3 1 iter: 3 15:34:20 -2.32 -1.48 -530.389334 4 1 iter: 4 15:35:09 -3.16 -2.75 -530.359741 3 1 iter: 5 15:35:58 -3.57 -2.97 -530.349219 3 1 iter: 6 15:36:47 -3.94 -3.00 -530.336549 3 1 iter: 7 15:37:36 -4.54 -3.21 -530.338399 3 1 iter: 8 15:38:26 -4.66 -3.32 -530.334333 2 1 iter: 9 15:39:15 -4.74 -3.50 -530.332214 2 1 iter: 10 15:40:04 -5.13 -3.31 -530.341656 3 1 iter: 11 15:40:53 -5.15 -3.24 -530.333308 3 1 iter: 12 15:41:43 -4.97 -3.52 -530.333036 3 1 iter: 13 15:42:32 -5.06 -3.80 -530.331977 3 1 iter: 14 15:43:21 -5.54 -3.90 -530.332204 2 1 iter: 15 15:44:10 -6.03 -4.03 -530.331740 2 1 iter: 16 15:44:59 -6.30 -3.80 -530.334182 2 1 iter: 17 15:45:49 -6.36 -3.79 -530.332311 2 1 iter: 18 15:46:38 -6.39 -4.12 -530.332457 2 1 iter: 19 15:47:27 -6.59 -4.14 -530.332199 2 1 iter: 20 15:48:16 -6.68 -4.12 -530.332683 2 1 iter: 21 15:49:05 -6.61 -4.45 -530.332508 2 1 iter: 22 15:49:54 -6.53 -4.37 -530.333433 2 1 iter: 23 15:50:44 -6.98 -4.13 -530.332674 2 1 iter: 24 15:51:33 -7.25 -4.65 -530.332950 2 1 iter: 25 15:52:22 -7.52 -4.53 -530.332767 2 1 Converged after 25 iterations. Dipole moment: (-85.956244, -35.221630, -0.453551) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.599098 Potential: -567.337310 External: +0.000000 XC: -387.666939 Entropy (-ST): -1.833426 Local: +23.989097 -------------------------- Free energy: -531.249480 Extrapolated: -530.332767 Dipole-layer corrected work functions: 5.683072, 7.059107 eV Fermi level: -6.37109 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46095 0.47377 0 339 -6.41251 0.40139 0 340 -6.38198 0.35147 0 341 -6.33007 0.26591 1 338 -6.44073 0.44492 1 339 -6.39561 0.37400 1 340 -6.35487 0.30636 1 341 -6.34360 0.28780 No gap Forces in eV/Ang: 0 O 0.00618 -0.00566 -0.32614 1 O -0.01429 -0.01553 0.49767 2 O -0.45747 -0.00328 -0.66358 3 O 0.45668 -0.00320 -0.66668 4 O 0.01253 -0.02519 0.05259 5 O 0.01482 -0.01168 0.55248 6 O 0.02412 0.02152 -0.12664 7 O -0.01148 -0.00031 -0.08905 8 O 0.08424 -0.13200 -0.17776 9 O 0.02637 -0.00773 -0.02600 10 O -0.10673 0.09411 0.00103 11 O 0.04854 0.06184 0.10870 12 O -0.03994 -0.13364 -0.22595 13 O 0.19047 0.12213 -0.09052 14 O 0.00018 -0.01347 -0.34599 15 O -0.00068 0.03190 0.46531 16 O -0.45340 -0.00238 -0.65350 17 O 0.45362 -0.00250 -0.65660 18 O 0.05884 0.11304 0.02383 19 O 0.02319 -0.14496 0.51227 20 O -0.04458 -0.05242 -0.03650 21 O 0.05075 -0.03299 -0.00648 22 O -0.00863 0.02064 0.05077 23 O 0.18406 0.15189 -0.19348 24 O -0.01607 -0.02592 -0.11707 25 O 0.04440 -0.09902 0.14870 26 O 0.33052 0.21828 0.24325 27 O -0.01836 0.20404 0.23195 28 O -0.00006 -0.00584 -0.31732 29 O -0.01339 0.00228 0.48788 30 O -0.45500 0.00545 -0.65664 31 O 0.45420 0.00575 -0.65785 32 O 0.00677 0.02176 0.21344 33 O 0.03207 -0.00425 0.54672 34 O 0.00061 0.00236 -0.06597 35 O 0.01008 0.00562 -0.02734 36 O -0.17345 -0.01473 -0.07814 37 O 0.01975 -0.11113 0.11070 38 O -0.00980 -0.04667 0.02211 39 O -0.04727 0.08421 0.01410 40 O -0.19503 -0.12758 0.14237 41 O 0.08622 0.05061 -0.08029 42 O 0.01367 -0.14135 0.11438 43 O 0.00073 0.00686 1.44265 44 O 0.00014 -0.00347 1.42729 45 O -0.00065 0.00613 1.40947 46 Ru -0.00170 0.00447 1.63829 47 Ru 0.00289 0.01478 -2.40984 48 Ru 0.04634 0.09798 0.02620 49 Ru -0.01685 0.03164 -0.27522 50 Ru -0.03546 -0.00228 -0.04032 51 Ru 0.01765 -0.10320 0.01644 52 Ru 0.12870 0.07940 -0.04023 53 Ru -0.16025 0.20325 0.10304 54 Ru 0.00080 -0.00126 1.65085 55 Ru 0.00353 0.02774 -2.36862 56 Ru 0.00670 -0.19295 0.31936 57 Ru -0.00609 0.08466 -0.26381 58 Ru -0.03585 0.04688 0.04293 59 Ru 0.03562 -0.03898 0.04551 60 Ru -0.39852 -0.03559 -0.10481 61 Ru -0.40833 0.07208 -0.16266 62 Ru -0.00027 -0.00393 1.63228 63 Ru 0.00743 -0.04923 -2.40624 64 Ru 0.03222 0.00048 -0.04897 65 Ru -0.00102 -0.07620 -0.25099 66 Ru 0.00368 0.01065 -0.03458 67 Ru -0.10695 -0.08510 0.07389 68 Ru 0.02765 -0.05751 -0.07697 69 O -0.06283 -0.15802 0.00679 70 O -0.00216 -0.63334 -0.63103 71 O 0.00468 -0.01019 0.12758 72 O 0.09575 0.23818 0.02529 73 Ti 0.22208 0.37334 0.04316 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O ORu ORu O O ORu O ORu Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.228975 0.001449 20.145574 ( 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 0.054890 -0.070534 23.417764 ( 0.0000, 0.0000, 0.0000) 9 O 3.214799 -0.033488 22.767332 ( 0.0000, 0.0000, 0.0000) 10 O 1.268440 1.519310 21.427138 ( 0.0000, 0.0000, 0.0000) 11 O 5.168706 1.533783 21.449548 ( 0.0000, 0.0000, 0.0000) 12 O 0.045705 -0.028875 25.871751 ( 0.0000, 0.0000, 0.0000) 13 O 4.487063 1.501821 24.616771 ( 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 3.204582 3.076218 20.166459 ( 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 0.109345 3.102045 23.405075 ( 0.0000, 0.0000, 0.0000) 23 O 3.182773 3.105309 22.675444 ( 0.0000, 0.0000, 0.0000) 24 O 1.262991 4.648789 21.407089 ( 0.0000, 0.0000, 0.0000) 25 O 5.186761 4.654098 21.418094 ( 0.0000, 0.0000, 0.0000) 26 O -0.110559 3.017321 25.914249 ( 0.0000, 0.0000, 0.0000) 27 O 4.560034 4.574040 24.675594 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.224376 6.218445 20.153288 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.142671 6.181327 23.412663 ( 0.0000, 0.0000, 0.0000) 37 O 3.215171 6.221413 22.538541 ( 0.0000, 0.0000, 0.0000) 38 O 1.266320 7.765972 21.402382 ( 0.0000, 0.0000, 0.0000) 39 O 5.194530 7.749362 21.446348 ( 0.0000, 0.0000, 0.0000) 40 O 0.088902 6.170661 25.792230 ( 0.0000, 0.0000, 0.0000) 41 O 4.503241 7.713054 24.732391 ( 0.0000, 0.0000, 0.0000) 42 O 2.055061 7.703058 24.764699 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.023271 -0.018187 21.443979 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.213233 1.494804 21.455588 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.268884 -0.102074 24.902007 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071876 1.512434 24.737985 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.027251 3.091088 21.433087 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.217559 4.679347 21.402505 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.301693 3.079519 24.541665 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.123990 4.554316 24.808938 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.037576 6.202658 21.466780 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.230312 7.781778 21.445001 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.083841 7.758998 24.750710 ( 0.0000, 0.0000, 0.0000) 69 O 3.507783 6.266728 26.916685 ( 0.0000, 0.0000, 0.0000) 70 O 2.068089 4.567706 25.013676 ( 0.0000, 0.0000, 0.0000) 71 O 3.289949 0.061212 26.581225 ( 0.0000, 0.0000, 0.0000) 72 O 2.034915 1.534730 24.702787 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.320673 6.131748 25.292414 ( 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 15:54:12 -2.23 +inf -530.468709 3 1 iter: 2 15:55:01 -2.37 -2.59 -540.879595 3 1 iter: 3 15:55:51 -2.55 -1.62 -530.401375 3 1 iter: 4 15:56:40 -3.44 -2.87 -530.413663 3 1 iter: 5 15:57:29 -3.91 -2.87 -530.391712 3 1 iter: 6 15:58:18 -4.16 -3.15 -530.381993 3 1 iter: 7 15:59:07 -4.60 -3.30 -530.382245 3 1 iter: 8 15:59:56 -4.73 -3.44 -530.380992 2 1 iter: 9 16:00:45 -4.82 -3.50 -530.379108 2 1 iter: 10 16:01:34 -5.22 -3.27 -530.380505 2 1 iter: 11 16:02:23 -5.21 -3.56 -530.382247 3 1 iter: 12 16:03:12 -5.01 -3.52 -530.378895 3 1 iter: 13 16:04:01 -5.13 -3.68 -530.378255 3 1 iter: 14 16:04:50 -5.57 -3.55 -530.378841 2 1 iter: 15 16:05:39 -6.11 -3.98 -530.378633 2 1 iter: 16 16:06:28 -6.25 -3.95 -530.378921 2 1 iter: 17 16:07:17 -6.40 -4.01 -530.379959 2 1 iter: 18 16:08:06 -6.69 -4.13 -530.379235 2 1 iter: 19 16:08:54 -6.83 -4.28 -530.378901 2 1 iter: 20 16:09:43 -6.61 -3.98 -530.379682 2 1 iter: 21 16:10:33 -6.52 -4.47 -530.380001 2 1 iter: 22 16:11:22 -6.76 -4.24 -530.379710 2 1 iter: 23 16:12:10 -7.08 -4.59 -530.379763 2 1 iter: 24 16:12:59 -7.38 -4.50 -530.379586 2 1 iter: 25 16:13:49 -7.85 -4.58 -530.379533 2 1 Converged after 25 iterations. Dipole moment: (-85.503868, -34.769725, -0.454209) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.515314 Potential: -567.276395 External: +0.000000 XC: -387.672135 Entropy (-ST): -1.831689 Local: +23.969527 -------------------------- Free energy: -531.295378 Extrapolated: -530.379533 Dipole-layer corrected work functions: 5.683498, 7.061530 eV Fermi level: -6.37251 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46261 0.47409 0 339 -6.41403 0.40156 0 340 -6.38356 0.35172 0 341 -6.33233 0.26724 1 338 -6.44145 0.44389 1 339 -6.39843 0.37629 1 340 -6.35784 0.30891 1 341 -6.34536 0.28835 No gap Forces in eV/Ang: 0 O 0.00615 -0.00309 -0.32712 1 O -0.01591 -0.01460 0.50162 2 O -0.45751 -0.00362 -0.66351 3 O 0.45653 -0.00350 -0.66673 4 O -0.00821 -0.05467 0.03663 5 O 0.01493 -0.00866 0.55161 6 O 0.02295 0.02316 -0.12732 7 O -0.01115 0.00073 -0.08667 8 O 0.08123 -0.09867 -0.12771 9 O 0.01937 -0.02087 0.03353 10 O -0.06632 0.08650 -0.00185 11 O 0.03133 0.03757 0.10227 12 O -0.03545 -0.10559 -0.22071 13 O 0.09897 0.10665 -0.07540 14 O 0.00060 -0.01215 -0.34758 15 O -0.00105 0.03229 0.46482 16 O -0.45376 -0.00261 -0.65357 17 O 0.45400 -0.00260 -0.65660 18 O 0.05478 0.07008 0.01999 19 O 0.01909 -0.13888 0.51256 20 O -0.04576 -0.04943 -0.03548 21 O 0.05270 -0.02994 -0.00369 22 O -0.04260 0.00308 0.04054 23 O 0.17953 0.07659 -0.20189 24 O 0.00557 -0.00686 -0.10449 25 O 0.01505 -0.04046 0.12622 26 O 0.35506 0.18168 0.22292 27 O -0.21606 0.14716 0.18598 28 O 0.00022 -0.00627 -0.31800 29 O -0.01378 0.00265 0.49202 30 O -0.45522 0.00579 -0.65645 31 O 0.45437 0.00595 -0.65802 32 O 0.00411 0.01542 0.14345 33 O 0.03307 -0.00387 0.55156 34 O -0.00099 0.00111 -0.06319 35 O 0.01318 0.00525 -0.01953 36 O -0.18036 0.02605 -0.05612 37 O 0.03015 -0.11417 0.14163 38 O -0.00396 -0.03500 0.02049 39 O -0.07286 0.06017 0.00616 40 O -0.17699 -0.10595 0.11504 41 O 0.06806 0.06766 -0.07583 42 O 0.05778 -0.03124 0.11407 43 O 0.00045 0.00562 1.44057 44 O -0.00035 -0.00378 1.42614 45 O -0.00040 0.00565 1.40813 46 Ru -0.00160 0.00546 1.63706 47 Ru 0.00373 0.01399 -2.41284 48 Ru 0.05265 0.10464 0.03041 49 Ru -0.01545 0.02840 -0.27520 50 Ru -0.02814 0.00348 -0.02647 51 Ru 0.00019 0.00457 -0.01775 52 Ru 0.07279 0.02241 -0.07885 53 Ru -0.00523 0.20528 0.08878 54 Ru 0.00079 -0.00205 1.65005 55 Ru 0.00396 0.02688 -2.36930 56 Ru 0.00687 -0.18849 0.33292 57 Ru -0.00810 0.08348 -0.26395 58 Ru -0.01153 -0.01051 0.03476 59 Ru 0.03709 -0.03585 0.03386 60 Ru -0.27562 0.14456 -0.08482 61 Ru -0.34174 -0.01302 -0.10373 62 Ru -0.00035 -0.00366 1.63107 63 Ru 0.00796 -0.04815 -2.40772 64 Ru 0.03543 0.00315 -0.02313 65 Ru -0.00463 -0.07523 -0.25167 66 Ru -0.04925 -0.00663 -0.06720 67 Ru -0.05812 -0.04239 0.05866 68 Ru 0.04934 -0.02894 -0.06193 69 O -0.09103 -0.18658 -0.03138 70 O 0.09833 -0.58463 -0.58559 71 O 0.00858 -0.00082 0.13009 72 O 0.00214 0.16400 0.04747 73 Ti 0.18377 0.28837 0.05290 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O ORu ORu O O ORu O ORu Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.230654 0.003131 20.146963 ( 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 0.056986 -0.076063 23.415937 ( 0.0000, 0.0000, 0.0000) 9 O 3.213944 -0.033065 22.766888 ( 0.0000, 0.0000, 0.0000) 10 O 1.266294 1.520789 21.427708 ( 0.0000, 0.0000, 0.0000) 11 O 5.170223 1.534928 21.452522 ( 0.0000, 0.0000, 0.0000) 12 O 0.041080 -0.032421 25.859630 ( 0.0000, 0.0000, 0.0000) 13 O 4.491394 1.503337 24.610733 ( 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 3.205476 3.078317 20.167471 ( 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 0.110094 3.100974 23.405381 ( 0.0000, 0.0000, 0.0000) 23 O 3.184454 3.108797 22.674326 ( 0.0000, 0.0000, 0.0000) 24 O 1.262863 4.648496 21.405503 ( 0.0000, 0.0000, 0.0000) 25 O 5.188160 4.651339 21.421341 ( 0.0000, 0.0000, 0.0000) 26 O -0.106606 3.019815 25.926473 ( 0.0000, 0.0000, 0.0000) 27 O 4.563439 4.572953 24.689812 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.225961 6.218945 20.158199 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.139022 6.182313 23.410993 ( 0.0000, 0.0000, 0.0000) 37 O 3.219253 6.221033 22.537876 ( 0.0000, 0.0000, 0.0000) 38 O 1.266893 7.764946 21.401832 ( 0.0000, 0.0000, 0.0000) 39 O 5.195232 7.751688 21.446736 ( 0.0000, 0.0000, 0.0000) 40 O 0.082437 6.166011 25.795869 ( 0.0000, 0.0000, 0.0000) 41 O 4.502940 7.710683 24.732449 ( 0.0000, 0.0000, 0.0000) 42 O 2.055330 7.697713 24.769143 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.023561 -0.018535 21.444447 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.214200 1.492351 21.456990 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.271118 -0.101004 24.902038 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.066875 1.518853 24.739159 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.026992 3.092517 21.433499 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.218497 4.679090 21.403756 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.296580 3.077982 24.539887 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.119776 4.553728 24.807479 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.038949 6.203401 21.466971 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.229089 7.780376 21.445800 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.083520 7.753557 24.748913 ( 0.0000, 0.0000, 0.0000) 69 O 3.507186 6.261222 26.923514 ( 0.0000, 0.0000, 0.0000) 70 O 2.061021 4.575898 24.975167 ( 0.0000, 0.0000, 0.0000) 71 O 3.291511 0.062628 26.581439 ( 0.0000, 0.0000, 0.0000) 72 O 2.037330 1.545656 24.708732 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.325476 6.136242 25.296870 ( 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 16:15:39 -2.23 +inf -530.448738 3 1 iter: 2 16:16:28 -2.89 -2.84 -531.118547 3 1 iter: 3 16:17:17 -3.12 -2.22 -531.061728 3 1 iter: 4 16:18:06 -3.59 -2.15 -530.426779 3 1 iter: 5 16:18:54 -4.09 -3.12 -530.428702 3 1 iter: 6 16:19:43 -4.45 -3.12 -530.417342 2 1 iter: 7 16:20:32 -4.71 -3.41 -530.418741 3 1 iter: 8 16:21:21 -4.98 -3.46 -530.417116 2 1 iter: 9 16:22:10 -5.01 -3.51 -530.416364 3 1 iter: 10 16:22:59 -4.94 -3.34 -530.417499 3 1 iter: 11 16:23:48 -5.07 -3.58 -530.418219 3 1 iter: 12 16:24:37 -5.28 -3.60 -530.414422 3 1 iter: 13 16:25:26 -5.85 -3.66 -530.414911 2 1 iter: 14 16:26:15 -6.19 -3.83 -530.415393 2 1 iter: 15 16:27:04 -6.34 -4.09 -530.414952 2 1 iter: 16 16:27:53 -6.51 -3.78 -530.415247 2 1 iter: 17 16:28:42 -6.63 -4.03 -530.415948 2 1 iter: 18 16:29:30 -6.84 -4.27 -530.415751 2 1 iter: 19 16:30:20 -6.47 -4.38 -530.415820 2 1 iter: 20 16:31:08 -6.27 -4.48 -530.416357 2 1 iter: 21 16:31:57 -7.06 -4.22 -530.416030 2 1 iter: 22 16:32:46 -7.19 -4.55 -530.416083 2 1 iter: 23 16:33:35 -7.59 -4.46 -530.416040 2 1 Converged after 23 iterations. Dipole moment: (-85.126654, -34.277063, -0.456008) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.452342 Potential: -567.224414 External: +0.000000 XC: -387.677790 Entropy (-ST): -1.828779 Local: +23.948211 -------------------------- Free energy: -531.330430 Extrapolated: -530.416040 Dipole-layer corrected work functions: 5.682605, 7.066093 eV Fermi level: -6.37435 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46431 0.47391 0 339 -6.41629 0.40222 0 340 -6.38581 0.35241 0 341 -6.33514 0.26881 1 338 -6.44307 0.44357 1 339 -6.40198 0.37909 1 340 -6.36117 0.31140 1 341 -6.34770 0.28918 No gap Forces in eV/Ang: 0 O 0.00593 -0.00096 -0.32547 1 O -0.01723 -0.01395 0.50652 2 O -0.45747 -0.00376 -0.66218 3 O 0.45635 -0.00360 -0.66553 4 O -0.03132 -0.08854 0.01612 5 O 0.01420 -0.00520 0.55230 6 O 0.02146 0.02442 -0.12657 7 O -0.01035 0.00205 -0.08339 8 O 0.08107 -0.03906 -0.07452 9 O 0.01530 -0.03444 0.08624 10 O -0.02635 0.07771 -0.00577 11 O 0.01702 0.01338 0.09396 12 O 0.00087 -0.02970 -0.25821 13 O -0.00015 0.08740 -0.04089 14 O 0.00087 -0.01064 -0.34665 15 O -0.00155 0.03329 0.46552 16 O -0.45402 -0.00270 -0.65233 17 O 0.45425 -0.00258 -0.65531 18 O 0.04956 0.02346 0.01334 19 O 0.01475 -0.13340 0.51339 20 O -0.04739 -0.04614 -0.03362 21 O 0.05513 -0.02683 -0.00024 22 O -0.07013 -0.00685 0.02162 23 O 0.15990 -0.00841 -0.20156 24 O 0.02408 0.01003 -0.08605 25 O -0.01222 0.01606 0.10915 26 O 0.35551 0.14721 0.25058 27 O -0.39892 0.11534 0.12830 28 O 0.00054 -0.00678 -0.31647 29 O -0.01409 0.00257 0.49695 30 O -0.45537 0.00583 -0.65502 31 O 0.45447 0.00584 -0.65694 32 O -0.00811 0.00485 0.06039 33 O 0.03342 -0.00388 0.55544 34 O -0.00284 -0.00046 -0.06027 35 O 0.01641 0.00423 -0.01223 36 O -0.18600 0.05497 -0.04032 37 O 0.02600 -0.11680 0.17649 38 O -0.00194 -0.02092 0.01977 39 O -0.09692 0.03394 -0.00102 40 O -0.12646 -0.06387 0.08781 41 O 0.05517 0.09936 -0.07396 42 O 0.07902 0.04593 0.12309 43 O 0.00017 0.00407 1.44156 44 O -0.00080 -0.00319 1.42775 45 O -0.00014 0.00481 1.40948 46 Ru -0.00148 0.00606 1.63863 47 Ru 0.00454 0.01363 -2.40555 48 Ru 0.05814 0.10942 0.03736 49 Ru -0.01420 0.02532 -0.27373 50 Ru -0.02135 0.00763 -0.01393 51 Ru -0.01251 0.09239 -0.04373 52 Ru 0.03200 -0.01735 -0.09990 53 Ru 0.11867 0.21463 0.08429 54 Ru 0.00076 -0.00215 1.65208 55 Ru 0.00447 0.02601 -2.36075 56 Ru 0.00741 -0.18408 0.34648 57 Ru -0.00978 0.08171 -0.26262 58 Ru 0.00855 -0.05388 0.02730 59 Ru 0.03410 -0.02713 0.02873 60 Ru -0.16148 0.29390 -0.07854 61 Ru -0.28088 -0.09031 -0.04503 62 Ru -0.00046 -0.00378 1.63285 63 Ru 0.00842 -0.04744 -2.39942 64 Ru 0.03808 0.00585 0.00621 65 Ru -0.00784 -0.07385 -0.25124 66 Ru -0.08973 -0.02038 -0.09120 67 Ru -0.01630 -0.00338 0.05242 68 Ru 0.05864 -0.01827 -0.05037 69 O -0.11523 -0.19038 -0.08299 70 O 0.19200 -0.56994 -0.38644 71 O 0.01386 0.00793 0.12126 72 O -0.07426 -0.00426 0.03614 73 Ti 0.13208 0.19426 0.05076 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O ORu ORu O O ORu O ORu Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.231687 0.003862 20.148816 ( 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 0.060466 -0.081759 23.412577 ( 0.0000, 0.0000, 0.0000) 9 O 3.213347 -0.032777 22.766900 ( 0.0000, 0.0000, 0.0000) 10 O 1.263181 1.523512 21.428089 ( 0.0000, 0.0000, 0.0000) 11 O 5.172027 1.536369 21.456901 ( 0.0000, 0.0000, 0.0000) 12 O 0.037087 -0.035810 25.843624 ( 0.0000, 0.0000, 0.0000) 13 O 4.496014 1.507061 24.604677 ( 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 3.207136 3.080999 20.168548 ( 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 0.109665 3.099871 23.406117 ( 0.0000, 0.0000, 0.0000) 23 O 3.189032 3.112431 22.670648 ( 0.0000, 0.0000, 0.0000) 24 O 1.262750 4.648110 21.402521 ( 0.0000, 0.0000, 0.0000) 25 O 5.189303 4.648223 21.426502 ( 0.0000, 0.0000, 0.0000) 26 O -0.096505 3.023813 25.943165 ( 0.0000, 0.0000, 0.0000) 27 O 4.562145 4.574951 24.705118 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.227156 6.219654 20.165136 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.132190 6.183531 23.408504 ( 0.0000, 0.0000, 0.0000) 37 O 3.223607 6.219090 22.540062 ( 0.0000, 0.0000, 0.0000) 38 O 1.267007 7.763266 21.401680 ( 0.0000, 0.0000, 0.0000) 39 O 5.194647 7.754758 21.447020 ( 0.0000, 0.0000, 0.0000) 40 O 0.074643 6.160268 25.800918 ( 0.0000, 0.0000, 0.0000) 41 O 4.504014 7.709672 24.731406 ( 0.0000, 0.0000, 0.0000) 42 O 2.056158 7.692121 24.775575 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.023421 -0.018949 21.444744 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.215112 1.489281 21.457749 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.274563 -0.098604 24.902200 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.061791 1.527526 24.742058 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.026675 3.093988 21.434388 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.219841 4.678913 21.405270 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.289315 3.077531 24.534540 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.111154 4.553707 24.804632 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.039648 6.204246 21.466347 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.226830 7.778156 21.447888 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.084126 7.747813 24.746124 ( 0.0000, 0.0000, 0.0000) 69 O 3.504713 6.252931 26.929282 ( 0.0000, 0.0000, 0.0000) 70 O 2.055918 4.574570 24.935516 ( 0.0000, 0.0000, 0.0000) 71 O 3.293098 0.063843 26.582109 ( 0.0000, 0.0000, 0.0000) 72 O 2.039978 1.556754 24.714093 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.330742 6.143642 25.300097 ( 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 16:35:26 -2.06 +inf -531.088155 3 1 iter: 2 16:36:15 -1.55 -2.17 -600.542425 34 1 iter: 3 16:37:04 -2.05 -1.24 -538.921252 35 1 iter: 4 16:37:53 -2.00 -1.68 -530.527318 4 1 iter: 5 16:38:42 -2.91 -2.74 -530.531754 3 1 iter: 6 16:39:31 -3.36 -2.70 -530.479355 3 1 iter: 7 16:40:20 -3.53 -3.01 -530.471140 3 1 iter: 8 16:41:08 -4.25 -2.86 -530.466220 3 1 iter: 9 16:41:57 -4.38 -3.20 -530.461608 3 1 iter: 10 16:42:46 -4.53 -3.25 -530.455503 2 1 iter: 11 16:43:35 -4.80 -3.34 -530.461595 2 1 iter: 12 16:44:24 -4.88 -3.24 -530.458743 3 1 iter: 13 16:45:13 -4.80 -3.40 -530.454368 3 1 iter: 14 16:46:02 -5.08 -3.65 -530.453717 3 1 iter: 15 16:46:51 -5.33 -3.60 -530.454344 2 1 iter: 16 16:47:40 -5.59 -3.97 -530.453784 2 1 iter: 17 16:48:29 -6.05 -3.86 -530.454356 2 1 iter: 18 16:49:19 -6.26 -4.04 -530.454614 2 1 iter: 19 16:50:07 -6.60 -4.12 -530.454157 2 1 iter: 20 16:50:57 -6.48 -4.12 -530.454341 2 1 iter: 21 16:51:45 -6.26 -4.10 -530.455397 2 1 iter: 22 16:52:34 -6.70 -4.10 -530.455050 2 1 iter: 23 16:53:23 -6.99 -4.34 -530.454863 2 1 iter: 24 16:54:13 -7.19 -4.58 -530.455040 2 1 iter: 25 16:55:01 -7.21 -4.38 -530.454720 2 1 iter: 26 16:55:51 -7.66 -4.72 -530.454699 2 1 Converged after 26 iterations. Dipole moment: (-84.889146, -33.761282, -0.458440) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.506136 Potential: -567.292858 External: +0.000000 XC: -387.691391 Entropy (-ST): -1.826745 Local: +23.936786 -------------------------- Free energy: -531.368072 Extrapolated: -530.454699 Dipole-layer corrected work functions: 5.683700, 7.074567 eV Fermi level: -6.37913 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.46879 0.47350 0 339 -6.42078 0.40176 0 340 -6.39223 0.35513 0 341 -6.34162 0.27154 1 338 -6.44709 0.44242 1 339 -6.40803 0.38116 1 340 -6.36686 0.31290 1 341 -6.35296 0.28995 No gap Forces in eV/Ang: 0 O 0.00557 0.00189 -0.32545 1 O -0.01818 -0.01234 0.51277 2 O -0.45746 -0.00394 -0.66341 3 O 0.45609 -0.00375 -0.66687 4 O -0.05081 -0.11822 -0.00994 5 O 0.01204 -0.00109 0.55262 6 O 0.01924 0.02473 -0.12524 7 O -0.00892 0.00390 -0.07937 8 O 0.09767 0.03811 -0.02256 9 O 0.00640 -0.04407 0.13959 10 O 0.02363 0.05733 -0.01234 11 O 0.00825 -0.01538 0.08294 12 O 0.06856 0.03012 -0.18484 13 O -0.10280 0.05889 0.00377 14 O 0.00125 -0.00843 -0.34740 15 O -0.00233 0.03413 0.46533 16 O -0.45447 -0.00262 -0.65370 17 O 0.45472 -0.00243 -0.65661 18 O 0.04137 -0.03398 0.00043 19 O 0.00742 -0.12546 0.51699 20 O -0.04908 -0.04091 -0.03135 21 O 0.05770 -0.02299 0.00329 22 O -0.10060 -0.01352 -0.00488 23 O 0.12025 -0.10288 -0.19311 24 O 0.03859 0.02731 -0.05600 25 O -0.03896 0.06333 0.08709 26 O 0.32651 0.12802 0.13382 27 O -0.49614 0.03430 0.01221 28 O 0.00083 -0.00828 -0.31691 29 O -0.01421 0.00230 0.50275 30 O -0.45556 0.00579 -0.65635 31 O 0.45467 0.00565 -0.65858 32 O -0.02389 -0.00588 -0.05737 33 O 0.03095 -0.00462 0.55757 34 O -0.00473 -0.00349 -0.05766 35 O 0.01943 0.00170 -0.00543 36 O -0.18395 0.08532 -0.00344 37 O 0.01616 -0.10783 0.18443 38 O 0.00373 -0.00114 0.01379 39 O -0.11617 0.00314 -0.00697 40 O -0.03997 0.00824 0.03105 41 O 0.03950 0.12825 -0.06533 42 O 0.07062 0.11927 0.12543 43 O -0.00025 0.00185 1.43742 44 O -0.00126 -0.00211 1.42395 45 O 0.00012 0.00415 1.40572 46 Ru -0.00132 0.00680 1.63668 47 Ru 0.00550 0.01368 -2.40967 48 Ru 0.06260 0.10918 0.04553 49 Ru -0.01225 0.02139 -0.27632 50 Ru -0.00926 0.01402 0.00378 51 Ru -0.02600 0.17853 -0.07206 52 Ru -0.01921 -0.06499 -0.12882 53 Ru 0.23766 0.23232 0.06209 54 Ru 0.00053 -0.00233 1.65071 55 Ru 0.00502 0.02449 -2.36329 56 Ru 0.00868 -0.17795 0.35780 57 Ru -0.01101 0.07767 -0.26475 58 Ru 0.02691 -0.09525 0.01453 59 Ru 0.02882 -0.01178 0.01255 60 Ru -0.01386 0.40860 -0.04722 61 Ru -0.14286 -0.18807 0.04489 62 Ru -0.00058 -0.00392 1.63135 63 Ru 0.00876 -0.04675 -2.40285 64 Ru 0.04055 0.01102 0.04392 65 Ru -0.01110 -0.06986 -0.25569 66 Ru -0.13157 -0.03352 -0.11697 67 Ru 0.03330 0.03324 0.03950 68 Ru 0.06099 -0.01404 -0.04821 69 O -0.13938 -0.17064 -0.11245 70 O 0.21091 -0.40595 -0.24121 71 O 0.02163 0.02322 0.11406 72 O -0.13440 -0.09646 0.03458 73 Ti 0.03274 0.03956 0.04189 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.231450 0.002644 20.150690 ( 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 0.065952 -0.085850 23.407788 ( 0.0000, 0.0000, 0.0000) 9 O 3.213099 -0.032866 22.768296 ( 0.0000, 0.0000, 0.0000) 10 O 1.259835 1.527311 21.428014 ( 0.0000, 0.0000, 0.0000) 11 O 5.174010 1.537676 21.462628 ( 0.0000, 0.0000, 0.0000) 12 O 0.035868 -0.038294 25.826953 ( 0.0000, 0.0000, 0.0000) 13 O 4.499404 1.512944 24.600073 ( 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 3.209626 3.083476 20.169315 ( 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 0.107229 3.098872 23.407015 ( 0.0000, 0.0000, 0.0000) 23 O 3.196576 3.114665 22.663582 ( 0.0000, 0.0000, 0.0000) 24 O 1.262792 4.647846 21.398329 ( 0.0000, 0.0000, 0.0000) 25 O 5.189635 4.645520 21.433406 ( 0.0000, 0.0000, 0.0000) 26 O -0.079472 3.029876 25.960291 ( 0.0000, 0.0000, 0.0000) 27 O 4.554440 4.579956 24.717654 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.227336 6.220441 20.172222 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.121792 6.185271 23.405875 ( 0.0000, 0.0000, 0.0000) 37 O 3.227461 6.215186 22.545942 ( 0.0000, 0.0000, 0.0000) 38 O 1.266604 7.761230 21.402026 ( 0.0000, 0.0000, 0.0000) 39 O 5.192025 7.758079 21.447114 ( 0.0000, 0.0000, 0.0000) 40 O 0.067371 6.154993 25.806324 ( 0.0000, 0.0000, 0.0000) 41 O 4.506760 7.711283 24.728927 ( 0.0000, 0.0000, 0.0000) 42 O 2.057169 7.687815 24.783960 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.022827 -0.019232 21.444928 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.215643 1.486883 21.457133 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.278724 -0.095440 24.901785 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058612 1.538833 24.746642 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.026446 3.094770 21.435656 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.221553 4.678983 21.406612 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.281207 3.079865 24.525819 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.100252 4.552953 24.801586 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.038638 6.204902 21.464182 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.224027 7.775459 21.451348 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.085862 7.742477 24.742051 ( 0.0000, 0.0000, 0.0000) 69 O 3.499558 6.242325 26.932518 ( 0.0000, 0.0000, 0.0000) 70 O 2.053434 4.563384 24.899575 ( 0.0000, 0.0000, 0.0000) 71 O 3.294615 0.064867 26.583780 ( 0.0000, 0.0000, 0.0000) 72 O 2.042060 1.566712 24.718108 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.333996 6.151624 25.301303 ( 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 16:57:41 -2.00 +inf -530.569924 3 1 iter: 2 16:58:30 -2.50 -2.62 -535.965945 3 1 iter: 3 16:59:20 -2.87 -1.70 -530.559677 3 1 iter: 4 17:00:08 -3.34 -2.67 -530.504428 3 1 iter: 5 17:00:57 -3.73 -2.94 -530.512448 3 1 iter: 6 17:01:46 -4.23 -2.96 -530.499323 3 1 iter: 7 17:02:35 -4.47 -3.16 -530.492901 2 1 iter: 8 17:03:24 -4.71 -3.35 -530.491848 2 1 iter: 9 17:04:13 -4.90 -3.45 -530.490587 2 1 iter: 10 17:05:02 -4.83 -3.54 -530.489756 3 1 iter: 11 17:05:51 -4.76 -3.48 -530.490689 3 1 iter: 12 17:06:40 -5.23 -3.80 -530.489877 2 1 iter: 13 17:07:29 -5.85 -3.97 -530.490031 2 1 iter: 14 17:08:18 -6.15 -3.92 -530.490629 2 1 iter: 15 17:09:07 -6.18 -3.91 -530.489175 2 1 iter: 16 17:09:56 -6.34 -3.76 -530.490220 2 1 iter: 17 17:10:45 -6.54 -4.20 -530.489717 2 1 iter: 18 17:11:34 -6.59 -4.07 -530.489799 2 1 iter: 19 17:12:23 -6.52 -4.27 -530.490184 2 1 iter: 20 17:13:12 -6.81 -4.43 -530.490436 2 1 iter: 21 17:14:01 -7.03 -4.18 -530.489927 2 1 iter: 22 17:14:50 -7.40 -4.68 -530.490100 2 1 Converged after 22 iterations. Dipole moment: (-85.108760, -33.313792, -0.462771) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.569445 Potential: -567.376059 External: +0.000000 XC: -387.706971 Entropy (-ST): -1.822673 Local: +23.934821 -------------------------- Free energy: -531.401436 Extrapolated: -530.490100 Dipole-layer corrected work functions: 5.682758, 7.086767 eV Fermi level: -6.38476 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.47380 0.47264 0 339 -6.42672 0.40225 0 340 -6.39954 0.35791 0 341 -6.34970 0.27549 1 338 -6.45237 0.44190 1 339 -6.41486 0.38312 1 340 -6.37248 0.31289 1 341 -6.35985 0.29203 No gap Forces in eV/Ang: 0 O 0.00502 0.00425 -0.32417 1 O -0.01837 -0.00985 0.51829 2 O -0.45766 -0.00413 -0.66164 3 O 0.45604 -0.00394 -0.66518 4 O -0.05458 -0.12759 -0.02974 5 O 0.00648 0.00298 0.55079 6 O 0.01636 0.02289 -0.12241 7 O -0.00666 0.00587 -0.07459 8 O 0.10654 0.09273 0.02377 9 O -0.00310 -0.03655 0.16294 10 O 0.07457 0.02154 -0.01593 11 O 0.00373 -0.03512 0.06032 12 O 0.10263 0.09887 -0.14520 13 O -0.16428 0.04158 0.03473 14 O 0.00145 -0.00599 -0.34627 15 O -0.00347 0.03489 0.46382 16 O -0.45524 -0.00260 -0.65209 17 O 0.45544 -0.00236 -0.65498 18 O 0.03434 -0.07516 -0.01708 19 O -0.00163 -0.11797 0.52349 20 O -0.05126 -0.03558 -0.02921 21 O 0.06047 -0.02001 0.00668 22 O -0.11298 -0.01551 -0.03559 23 O 0.09474 -0.15425 -0.17914 24 O 0.03693 0.03487 -0.01702 25 O -0.04611 0.08925 0.03949 26 O 0.30672 0.12686 0.10522 27 O -0.50646 -0.05271 -0.03400 28 O 0.00130 -0.01036 -0.31657 29 O -0.01393 0.00155 0.50941 30 O -0.45603 0.00587 -0.65482 31 O 0.45522 0.00561 -0.65733 32 O -0.03146 -0.00743 -0.17417 33 O 0.02550 -0.00611 0.55447 34 O -0.00664 -0.00679 -0.05638 35 O 0.02173 -0.00226 -0.00163 36 O -0.15090 0.11567 0.04565 37 O 0.00552 -0.08224 0.16827 38 O 0.00677 0.01443 0.00402 39 O -0.10776 -0.02754 -0.00717 40 O 0.00608 0.02976 -0.03149 41 O 0.01370 0.12388 -0.05085 42 O 0.06152 0.18984 0.08100 43 O -0.00074 -0.00004 1.43936 44 O -0.00162 -0.00082 1.42563 45 O 0.00024 0.00381 1.40827 46 Ru -0.00115 0.00766 1.63894 47 Ru 0.00652 0.01415 -2.40250 48 Ru 0.06458 0.09975 0.05867 49 Ru -0.01001 0.01774 -0.27862 50 Ru 0.00414 0.01526 0.02869 51 Ru -0.02486 0.21030 -0.08334 52 Ru -0.05455 -0.09148 -0.09171 53 Ru 0.30869 0.19357 0.03057 54 Ru 0.00013 -0.00277 1.65341 55 Ru 0.00577 0.02183 -2.35398 56 Ru 0.01089 -0.17214 0.36611 57 Ru -0.01054 0.07042 -0.26679 58 Ru 0.03712 -0.11006 0.00083 59 Ru 0.01500 0.00160 0.00236 60 Ru 0.12859 0.40097 -0.02103 61 Ru 0.00326 -0.22243 0.12584 62 Ru -0.00066 -0.00409 1.63441 63 Ru 0.00897 -0.04537 -2.39461 64 Ru 0.04022 0.01902 0.08228 65 Ru -0.01309 -0.06165 -0.26127 66 Ru -0.14909 -0.03375 -0.11355 67 Ru 0.07142 0.06421 0.03458 68 Ru 0.03968 0.00881 -0.03537 69 O -0.15546 -0.10472 -0.12673 70 O 0.11261 -0.22135 -0.11341 71 O 0.03105 0.03726 0.05104 72 O -0.16624 -0.17574 0.01259 73 Ti -0.05739 -0.09812 0.01130 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru 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 3.229803 -0.001040 20.152308 ( 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 0.073859 -0.087561 23.401907 ( 0.0000, 0.0000, 0.0000) 9 O 3.213163 -0.033220 22.771592 ( 0.0000, 0.0000, 0.0000) 10 O 1.257108 1.531721 21.427380 ( 0.0000, 0.0000, 0.0000) 11 O 5.176180 1.538625 21.469546 ( 0.0000, 0.0000, 0.0000) 12 O 0.037973 -0.038608 25.809390 ( 0.0000, 0.0000, 0.0000) 13 O 4.500872 1.521119 24.597414 ( 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 3.213073 3.085301 20.169407 ( 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 0.102421 3.098011 23.407594 ( 0.0000, 0.0000, 0.0000) 23 O 3.207536 3.114912 22.652351 ( 0.0000, 0.0000, 0.0000) 24 O 1.262884 4.647787 21.393321 ( 0.0000, 0.0000, 0.0000) 25 O 5.189116 4.643687 21.441337 ( 0.0000, 0.0000, 0.0000) 26 O -0.054125 3.038944 25.978827 ( 0.0000, 0.0000, 0.0000) 27 O 4.539233 4.587315 24.727288 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.226279 6.221378 20.177551 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.107986 6.188239 23.403959 ( 0.0000, 0.0000, 0.0000) 37 O 3.230537 6.209316 22.555942 ( 0.0000, 0.0000, 0.0000) 38 O 1.265683 7.759031 21.402797 ( 0.0000, 0.0000, 0.0000) 39 O 5.187289 7.761196 21.447072 ( 0.0000, 0.0000, 0.0000) 40 O 0.060677 6.149937 25.811236 ( 0.0000, 0.0000, 0.0000) 41 O 4.510925 7.715774 24.724894 ( 0.0000, 0.0000, 0.0000) 42 O 2.058485 7.686413 24.793475 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.021879 -0.019338 21.445387 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.215883 1.485630 21.454889 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.283379 -0.091880 24.901552 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058704 1.552335 24.752699 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.026401 3.094570 21.437179 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.223447 4.679338 21.407731 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.273626 3.085002 24.513937 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.088911 4.551141 24.799479 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.035368 6.205360 21.460384 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.221140 7.772796 21.456446 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.088325 7.738301 24.736765 ( 0.0000, 0.0000, 0.0000) 69 O 3.490981 6.230412 26.932310 ( 0.0000, 0.0000, 0.0000) 70 O 2.051626 4.542790 24.868881 ( 0.0000, 0.0000, 0.0000) 71 O 3.296244 0.065910 26.585561 ( 0.0000, 0.0000, 0.0000) 72 O 2.042916 1.573781 24.720097 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.333874 6.158562 25.299975 ( 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 17:16:40 -1.90 +inf -530.686457 3 1 iter: 2 17:17:29 -2.08 -2.45 -548.630556 3 1 iter: 3 17:18:18 -2.28 -1.51 -530.564760 4 1 iter: 4 17:19:07 -3.19 -2.76 -530.556690 3 1 iter: 5 17:19:56 -3.63 -2.85 -530.534902 3 1 iter: 6 17:20:45 -3.98 -3.02 -530.524576 3 1 iter: 7 17:21:34 -4.41 -3.11 -530.523364 3 1 iter: 8 17:22:23 -4.48 -3.26 -530.520696 2 1 iter: 9 17:23:12 -4.68 -3.40 -530.518760 2 1 iter: 10 17:24:01 -4.79 -3.37 -530.543890 3 1 iter: 11 17:24:50 -4.69 -2.97 -530.520212 3 1 iter: 12 17:25:39 -4.86 -3.42 -530.519193 3 1 iter: 13 17:26:29 -4.97 -3.52 -530.518652 3 1 iter: 14 17:27:18 -5.47 -3.81 -530.519146 2 1 iter: 15 17:28:06 -5.75 -3.92 -530.518321 2 1 iter: 16 17:28:56 -6.07 -3.76 -530.520036 2 1 iter: 17 17:29:45 -6.46 -3.84 -530.518925 2 1 iter: 18 17:30:34 -6.50 -4.04 -530.518972 2 1 iter: 19 17:31:22 -6.49 -3.99 -530.518739 2 1 iter: 20 17:32:11 -6.44 -4.07 -530.519330 2 1 iter: 21 17:33:00 -6.39 -4.26 -530.518927 2 1 iter: 22 17:33:49 -6.36 -4.24 -530.519301 2 1 iter: 23 17:34:38 -6.60 -4.46 -530.519140 2 1 iter: 24 17:35:27 -6.94 -4.46 -530.519102 2 1 iter: 25 17:36:16 -7.45 -4.71 -530.519003 2 1 Converged after 25 iterations. Dipole moment: (-85.965577, -33.062827, -0.466064) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.786417 Potential: -567.589300 External: +0.000000 XC: -387.735191 Entropy (-ST): -1.815851 Local: +23.926997 -------------------------- Free energy: -531.426929 Extrapolated: -530.519003 Dipole-layer corrected work functions: 5.683641, 7.097639 eV Fermi level: -6.39064 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.47977 0.47278 0 339 -6.43367 0.40397 0 340 -6.40890 0.36369 0 341 -6.35841 0.28007 1 338 -6.45739 0.44064 1 339 -6.42117 0.38382 1 340 -6.37764 0.31169 1 341 -6.36679 0.29378 No gap Forces in eV/Ang: 0 O 0.00424 0.00585 -0.32240 1 O -0.01756 -0.00622 0.52414 2 O -0.45713 -0.00432 -0.66244 3 O 0.45532 -0.00413 -0.66604 4 O -0.04719 -0.10763 -0.03934 5 O -0.00101 0.00617 0.55280 6 O 0.01334 0.01890 -0.11711 7 O -0.00362 0.00738 -0.06778 8 O 0.07325 0.12758 0.13812 9 O -0.01850 -0.01592 0.14613 10 O 0.12677 -0.03785 -0.02473 11 O -0.01281 -0.04817 -0.00458 12 O 0.13789 0.15828 -0.06973 13 O -0.18247 -0.01893 0.09516 14 O 0.00146 -0.00301 -0.34515 15 O -0.00506 0.03502 0.46231 16 O -0.45532 -0.00242 -0.65334 17 O 0.45537 -0.00217 -0.65622 18 O 0.02210 -0.10728 -0.04045 19 O -0.01168 -0.11270 0.53589 20 O -0.05186 -0.02941 -0.02545 21 O 0.06238 -0.01816 0.01070 22 O -0.11827 -0.01361 -0.06028 23 O 0.00895 -0.16261 -0.07881 24 O 0.02289 0.03543 0.02833 25 O -0.03055 0.10148 -0.04460 26 O 0.19349 0.04803 0.12246 27 O -0.27006 -0.19807 -0.11358 28 O 0.00146 -0.01407 -0.31638 29 O -0.01310 0.00029 0.51476 30 O -0.45576 0.00586 -0.65630 31 O 0.45508 0.00557 -0.65894 32 O -0.02612 -0.00426 -0.24478 33 O 0.01346 -0.00884 0.54649 34 O -0.00704 -0.01080 -0.05544 35 O 0.02187 -0.00688 -0.00082 36 O -0.06244 0.11852 0.07247 37 O -0.02775 -0.02438 0.13698 38 O 0.01089 0.02988 -0.00865 39 O -0.06996 -0.05975 -0.01845 40 O 0.03170 0.03383 -0.08342 41 O -0.03746 0.08931 -0.02851 42 O 0.04831 0.22247 0.00999 43 O -0.00131 -0.00160 1.43537 44 O -0.00189 0.00051 1.42097 45 O 0.00011 0.00431 1.40535 46 Ru -0.00100 0.00842 1.63662 47 Ru 0.00757 0.01559 -2.40406 48 Ru 0.06227 0.07923 0.07625 49 Ru -0.00765 0.01302 -0.28189 50 Ru 0.03010 0.01235 0.03931 51 Ru -0.01086 0.17156 -0.08087 52 Ru -0.09072 -0.08298 -0.06291 53 Ru 0.30589 0.12684 -0.02389 54 Ru -0.00048 -0.00317 1.65159 55 Ru 0.00687 0.01871 -2.35455 56 Ru 0.01467 -0.16794 0.36817 57 Ru -0.00960 0.06180 -0.27034 58 Ru 0.03465 -0.08442 -0.02240 59 Ru -0.00454 0.02313 -0.03177 60 Ru 0.25415 0.21785 -0.00525 61 Ru 0.08253 -0.20507 0.17674 62 Ru -0.00076 -0.00440 1.63333 63 Ru 0.00892 -0.04453 -2.39687 64 Ru 0.03811 0.02959 0.11680 65 Ru -0.01316 -0.04868 -0.26777 66 Ru -0.12870 -0.02387 -0.08458 67 Ru 0.08005 0.06682 0.02258 68 Ru 0.01655 0.04255 -0.03334 69 O -0.16532 -0.10924 -0.12166 70 O -0.11807 0.13461 -0.00204 71 O 0.03753 0.05206 -0.00368 72 O -0.14000 -0.26667 -0.03079 73 Ti -0.13608 -0.16158 -0.01951 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru 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 3.228267 -0.004044 20.152159 ( 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 0.077106 -0.085400 23.401765 ( 0.0000, 0.0000, 0.0000) 9 O 3.213194 -0.033496 22.774287 ( 0.0000, 0.0000, 0.0000) 10 O 1.258121 1.532361 21.426625 ( 0.0000, 0.0000, 0.0000) 11 O 5.176495 1.538212 21.471170 ( 0.0000, 0.0000, 0.0000) 12 O 0.041820 -0.036002 25.805544 ( 0.0000, 0.0000, 0.0000) 13 O 4.498910 1.523422 24.599312 ( 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 3.214501 3.084491 20.168537 ( 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 0.099155 3.097851 23.407035 ( 0.0000, 0.0000, 0.0000) 23 O 3.211295 3.112731 22.647554 ( 0.0000, 0.0000, 0.0000) 24 O 1.262982 4.648134 21.392165 ( 0.0000, 0.0000, 0.0000) 25 O 5.188404 4.644757 21.442654 ( 0.0000, 0.0000, 0.0000) 26 O -0.043324 3.042400 25.984424 ( 0.0000, 0.0000, 0.0000) 27 O 4.531930 4.588505 24.725809 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.225085 6.221648 20.175743 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.103318 6.190247 23.404468 ( 0.0000, 0.0000, 0.0000) 37 O 3.230098 6.206953 22.561528 ( 0.0000, 0.0000, 0.0000) 38 O 1.265297 7.758830 21.403137 ( 0.0000, 0.0000, 0.0000) 39 O 5.184739 7.761106 21.446755 ( 0.0000, 0.0000, 0.0000) 40 O 0.059965 6.149317 25.811234 ( 0.0000, 0.0000, 0.0000) 41 O 4.512066 7.719069 24.722881 ( 0.0000, 0.0000, 0.0000) 42 O 2.059177 7.689551 24.795809 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.021805 -0.019137 21.445806 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.215790 1.486900 21.452938 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.284021 -0.091380 24.900969 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.062536 1.557040 24.754446 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.026628 3.093549 21.437349 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.223841 4.679778 21.407271 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.273878 3.087912 24.509749 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.087438 4.548895 24.800923 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.032564 6.205184 21.458169 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.220913 7.772650 21.458618 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.089217 7.738774 24.734517 ( 0.0000, 0.0000, 0.0000) 69 O 3.485895 6.225992 26.929079 ( 0.0000, 0.0000, 0.0000) 70 O 2.049142 4.536097 24.866252 ( 0.0000, 0.0000, 0.0000) 71 O 3.296903 0.066558 26.586224 ( 0.0000, 0.0000, 0.0000) 72 O 2.041666 1.570673 24.718736 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.330002 6.158063 25.298241 ( 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 17:38:07 -2.76 +inf -530.623121 3 1 iter: 2 17:38:56 -2.56 -2.69 -538.677262 3 1 iter: 3 17:39:45 -2.79 -1.63 -530.575718 4 1 iter: 4 17:40:34 -3.39 -2.82 -530.550432 3 1 iter: 5 17:41:23 -4.12 -3.05 -530.540211 3 1 iter: 6 17:42:12 -4.62 -3.42 -530.538199 2 1 iter: 7 17:43:01 -4.83 -3.39 -530.536502 2 1 iter: 8 17:43:50 -4.64 -3.46 -530.571849 3 1 iter: 9 17:44:39 -4.98 -2.88 -530.538751 3 1 iter: 10 17:45:28 -5.45 -3.62 -530.539181 3 1 iter: 11 17:46:17 -5.75 -3.62 -530.539287 3 1 iter: 12 17:47:05 -5.62 -3.63 -530.538593 2 1 iter: 13 17:47:54 -5.49 -3.82 -530.537987 2 1 iter: 14 17:48:43 -5.82 -4.07 -530.538973 2 1 iter: 15 17:49:33 -5.97 -3.84 -530.537068 2 1 iter: 16 17:50:21 -6.21 -3.86 -530.537817 3 1 iter: 17 17:51:10 -6.84 -4.16 -530.537925 2 1 iter: 18 17:51:59 -7.14 -4.25 -530.537895 2 1 iter: 19 17:52:49 -7.16 -4.41 -530.537799 2 1 iter: 20 17:53:38 -7.19 -4.52 -530.537975 2 1 iter: 21 17:54:27 -7.34 -4.50 -530.537579 2 1 iter: 22 17:55:15 -7.35 -4.34 -530.537797 2 1 iter: 23 17:56:04 -7.31 -4.61 -530.537865 2 1 iter: 24 17:56:53 -7.38 -4.54 -530.537841 2 1 iter: 25 17:57:43 -7.65 -4.88 -530.537763 2 1 Converged after 25 iterations. Dipole moment: (-86.728228, -33.266899, -0.466487) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.611498 Potential: -567.456898 External: +0.000000 XC: -387.715694 Entropy (-ST): -1.811123 Local: +23.928893 -------------------------- Free energy: -531.443324 Extrapolated: -530.537763 Dipole-layer corrected work functions: 5.683885, 7.099167 eV Fermi level: -6.39153 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.48160 0.47407 0 339 -6.43603 0.40630 0 340 -6.41141 0.36637 0 341 -6.35990 0.28105 1 338 -6.45816 0.44046 1 339 -6.42133 0.38264 1 340 -6.37739 0.30982 1 341 -6.36813 0.29451 No gap Forces in eV/Ang: 0 O 0.00380 0.00493 -0.32296 1 O -0.01656 -0.00521 0.52260 2 O -0.45725 -0.00441 -0.66199 3 O 0.45551 -0.00425 -0.66559 4 O -0.03450 -0.06732 -0.02602 5 O -0.00358 0.00543 0.55641 6 O 0.01275 0.01555 -0.11479 7 O -0.00217 0.00672 -0.06590 8 O 0.05816 0.11028 0.14042 9 O -0.02424 0.00210 0.09042 10 O 0.10853 -0.05155 -0.02273 11 O -0.02022 -0.05558 -0.03296 12 O 0.13204 0.15720 -0.05326 13 O -0.10041 -0.01253 0.09795 14 O 0.00119 -0.00284 -0.34587 15 O -0.00576 0.03471 0.45985 16 O -0.45548 -0.00211 -0.65310 17 O 0.45539 -0.00186 -0.65608 18 O 0.01744 -0.09240 -0.04033 19 O -0.01278 -0.11562 0.54049 20 O -0.05061 -0.02839 -0.02471 21 O 0.06203 -0.01970 0.01053 22 O -0.10672 -0.01333 -0.05777 23 O -0.01260 -0.10633 -0.06756 24 O 0.00770 0.02888 0.03952 25 O -0.02021 0.07469 -0.06845 26 O 0.15495 -0.00594 0.12039 27 O -0.10948 -0.20785 -0.07641 28 O 0.00135 -0.01538 -0.31756 29 O -0.01248 -0.00037 0.51274 30 O -0.45593 0.00571 -0.65624 31 O 0.45529 0.00547 -0.65884 32 O -0.02740 0.00389 -0.17853 33 O 0.00462 -0.00963 0.53707 34 O -0.00567 -0.01143 -0.05752 35 O 0.01989 -0.00765 -0.00573 36 O -0.03720 0.09444 0.04377 37 O -0.04411 0.01050 0.08238 38 O 0.00709 0.01960 -0.00856 39 O -0.03657 -0.05221 -0.02414 40 O 0.04211 0.02864 -0.09433 41 O -0.05507 0.03558 -0.00154 42 O 0.01565 0.15513 -0.01283 43 O -0.00140 -0.00147 1.43404 44 O -0.00180 0.00077 1.41898 45 O -0.00014 0.00525 1.40452 46 Ru -0.00104 0.00811 1.63660 47 Ru 0.00772 0.01668 -2.40625 48 Ru 0.05836 0.06598 0.08151 49 Ru -0.00802 0.01210 -0.28323 50 Ru 0.03884 0.00443 0.03526 51 Ru 0.00616 0.08751 -0.06022 52 Ru -0.08797 -0.04373 -0.00576 53 Ru 0.21824 0.09519 -0.04159 54 Ru -0.00063 -0.00294 1.65144 55 Ru 0.00738 0.01815 -2.35793 56 Ru 0.01678 -0.16948 0.35963 57 Ru -0.00920 0.06015 -0.27384 58 Ru 0.02329 -0.04134 -0.03060 59 Ru -0.01609 0.03099 -0.03895 60 Ru 0.20023 0.05452 -0.00141 61 Ru 0.02296 -0.14304 0.15045 62 Ru -0.00078 -0.00453 1.63369 63 Ru 0.00866 -0.04495 -2.40081 64 Ru 0.03636 0.03345 0.11147 65 Ru -0.01121 -0.04328 -0.26962 66 Ru -0.07710 -0.00720 -0.04313 67 Ru 0.04957 0.03256 0.02088 68 Ru 0.00355 0.04852 -0.01974 69 O -0.15071 -0.09635 -0.06373 70 O -0.15512 0.20712 -0.02248 71 O 0.03804 0.04821 -0.04686 72 O -0.05699 -0.18416 -0.03828 73 Ti -0.13867 -0.11509 -0.08644 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru 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 3.225089 -0.010383 20.151540 ( 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 0.084305 -0.079876 23.404478 ( 0.0000, 0.0000, 0.0000) 9 O 3.212500 -0.033716 22.780431 ( 0.0000, 0.0000, 0.0000) 10 O 1.262084 1.532191 21.424825 ( 0.0000, 0.0000, 0.0000) 11 O 5.176672 1.536107 21.473247 ( 0.0000, 0.0000, 0.0000) 12 O 0.051299 -0.028057 25.796254 ( 0.0000, 0.0000, 0.0000) 13 O 4.495170 1.527130 24.604305 ( 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 3.217568 3.081486 20.166077 ( 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 0.091253 3.097056 23.404688 ( 0.0000, 0.0000, 0.0000) 23 O 3.217463 3.107616 22.636977 ( 0.0000, 0.0000, 0.0000) 24 O 1.263094 4.649339 21.391046 ( 0.0000, 0.0000, 0.0000) 25 O 5.186940 4.648015 21.443213 ( 0.0000, 0.0000, 0.0000) 26 O -0.020673 3.048212 25.998595 ( 0.0000, 0.0000, 0.0000) 27 O 4.519619 4.586250 24.723854 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.222321 6.222370 20.169776 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.094222 6.195770 23.405716 ( 0.0000, 0.0000, 0.0000) 37 O 3.228478 6.203289 22.572626 ( 0.0000, 0.0000, 0.0000) 38 O 1.264907 7.758809 21.403491 ( 0.0000, 0.0000, 0.0000) 39 O 5.179933 7.760076 21.445641 ( 0.0000, 0.0000, 0.0000) 40 O 0.059132 6.148346 25.809328 ( 0.0000, 0.0000, 0.0000) 41 O 4.512373 7.724915 24.719542 ( 0.0000, 0.0000, 0.0000) 42 O 2.060139 7.697132 24.799988 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.022728 -0.018741 21.447316 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.216203 1.489851 21.448687 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.283749 -0.091091 24.900266 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.072429 1.568256 24.756555 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.027300 3.091452 21.436827 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.224145 4.681170 21.405551 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.276147 3.092154 24.502874 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.085509 4.542059 24.806625 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.026635 6.204951 21.453831 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.221101 7.772623 21.463086 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.090321 7.740151 24.729852 ( 0.0000, 0.0000, 0.0000) 69 O 3.473473 6.215624 26.923299 ( 0.0000, 0.0000, 0.0000) 70 O 2.039112 4.532420 24.854519 ( 0.0000, 0.0000, 0.0000) 71 O 3.299253 0.069056 26.586339 ( 0.0000, 0.0000, 0.0000) 72 O 2.039543 1.562948 24.716380 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.319374 6.154882 25.293630 ( 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 17:59:33 -2.08 +inf -531.006246 3 1 iter: 2 18:00:22 -1.80 -2.32 -571.058986 36 1 iter: 3 18:01:11 -2.07 -1.37 -530.816735 4 1 iter: 4 18:02:00 -2.66 -2.41 -530.625127 4 1 iter: 5 18:02:49 -3.46 -2.71 -530.589708 3 1 iter: 6 18:03:38 -3.72 -2.90 -530.575082 3 1 iter: 7 18:04:27 -4.31 -3.22 -530.575754 3 1 iter: 8 18:05:16 -4.22 -3.07 -530.581123 2 1 iter: 9 18:06:05 -4.80 -3.11 -530.573971 2 1 iter: 10 18:06:54 -4.93 -3.32 -530.571442 3 1 iter: 11 18:07:43 -4.70 -3.55 -530.570042 2 1 iter: 12 18:08:32 -5.00 -3.47 -530.570081 2 1 iter: 13 18:09:21 -5.45 -3.66 -530.570143 2 1 iter: 14 18:10:10 -5.83 -3.97 -530.570321 3 1 iter: 15 18:10:59 -6.41 -4.04 -530.570491 2 1 iter: 16 18:11:48 -6.37 -4.11 -530.569955 2 1 iter: 17 18:12:37 -6.11 -3.87 -530.571273 2 1 iter: 18 18:13:26 -6.30 -3.91 -530.570388 2 1 iter: 19 18:14:14 -6.74 -4.45 -530.570330 2 1 iter: 20 18:15:03 -6.96 -4.43 -530.570371 2 1 iter: 21 18:15:52 -7.15 -4.23 -530.570454 2 1 iter: 22 18:16:41 -7.53 -4.65 -530.570362 2 1 Converged after 22 iterations. Dipole moment: (-88.441396, -34.028436, -0.467924) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.124256 Potential: -567.072553 External: +0.000000 XC: -387.651237 Entropy (-ST): -1.796775 Local: +23.927560 -------------------------- Free energy: -531.468749 Extrapolated: -530.570362 Dipole-layer corrected work functions: 5.683704, 7.103345 eV Fermi level: -6.39352 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.48602 0.47737 0 339 -6.44342 0.41481 0 340 -6.41760 0.37326 0 341 -6.36261 0.28222 1 338 -6.46063 0.44116 1 339 -6.42203 0.38052 1 340 -6.37785 0.30726 1 341 -6.37086 0.29572 No gap Forces in eV/Ang: 0 O 0.00287 0.00220 -0.32063 1 O -0.01433 -0.00297 0.51872 2 O -0.45710 -0.00469 -0.66147 3 O 0.45564 -0.00463 -0.66505 4 O -0.01719 0.00156 -0.00285 5 O -0.00685 0.00183 0.56233 6 O 0.01284 0.00849 -0.11305 7 O -0.00061 0.00437 -0.06440 8 O 0.03621 0.08763 0.07829 9 O -0.02390 0.01531 -0.01132 10 O 0.05399 -0.05039 -0.01184 11 O -0.01775 -0.06332 -0.06770 12 O 0.10133 0.14956 -0.03643 13 O 0.02304 0.01578 0.08094 14 O 0.00061 -0.00326 -0.34413 15 O -0.00740 0.03360 0.45499 16 O -0.45538 -0.00170 -0.65303 17 O 0.45490 -0.00142 -0.65616 18 O 0.01051 -0.04996 -0.02372 19 O -0.00938 -0.12526 0.54730 20 O -0.04814 -0.02876 -0.02572 21 O 0.06026 -0.02400 0.01032 22 O -0.06737 -0.03320 -0.03659 23 O -0.01497 -0.02884 -0.01036 24 O -0.01651 0.01253 0.04398 25 O -0.01480 0.02422 -0.09444 26 O 0.07841 -0.04801 0.16880 27 O 0.09870 -0.16085 -0.02309 28 O 0.00172 -0.01741 -0.31792 29 O -0.01097 -0.00187 0.50710 30 O -0.45599 0.00578 -0.65648 31 O 0.45542 0.00560 -0.65896 32 O -0.02562 0.01521 -0.01905 33 O -0.00741 -0.01090 0.52291 34 O -0.00301 -0.01036 -0.06383 35 O 0.01511 -0.00773 -0.01718 36 O -0.03550 0.08340 -0.01222 37 O -0.06825 0.03932 -0.02013 38 O -0.00869 0.00205 -0.00022 39 O 0.01081 -0.02720 -0.02591 40 O 0.04075 0.00494 -0.07684 41 O -0.06091 -0.04873 0.04334 42 O -0.04439 0.03824 -0.04851 43 O -0.00147 -0.00036 1.43591 44 O -0.00160 0.00026 1.41947 45 O -0.00067 0.00780 1.40722 46 Ru -0.00115 0.00751 1.63646 47 Ru 0.00792 0.01887 -2.40654 48 Ru 0.04857 0.03586 0.09376 49 Ru -0.00938 0.00864 -0.28365 50 Ru 0.04216 -0.01243 0.02445 51 Ru 0.04064 -0.08087 -0.00955 52 Ru -0.05863 0.03319 0.05965 53 Ru 0.01775 0.00660 -0.06731 54 Ru -0.00083 -0.00281 1.65061 55 Ru 0.00860 0.01678 -2.36066 56 Ru 0.02218 -0.17563 0.33909 57 Ru -0.00723 0.05677 -0.28095 58 Ru -0.00568 0.03506 -0.04422 59 Ru -0.03575 0.02028 -0.03420 60 Ru 0.00088 -0.18089 -0.03213 61 Ru -0.10121 -0.00257 0.05233 62 Ru -0.00079 -0.00451 1.63432 63 Ru 0.00803 -0.04530 -2.40490 64 Ru 0.02924 0.04278 0.09555 65 Ru -0.00546 -0.02996 -0.26945 66 Ru 0.03665 0.03231 0.04483 67 Ru -0.01539 -0.02187 -0.00074 68 Ru -0.04681 0.06572 -0.00682 69 O -0.16235 -0.12038 0.00815 70 O -0.08933 0.24977 -0.02957 71 O 0.03455 0.04042 -0.06665 72 O 0.07468 -0.04355 -0.06846 73 Ti -0.09590 -0.00506 -0.14294 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru 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 3.222795 -0.014792 20.151206 ( 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 0.090701 -0.075402 23.407350 ( 0.0000, 0.0000, 0.0000) 9 O 3.211380 -0.033737 22.784919 ( 0.0000, 0.0000, 0.0000) 10 O 1.265605 1.531552 21.423483 ( 0.0000, 0.0000, 0.0000) 11 O 5.176865 1.533569 21.474276 ( 0.0000, 0.0000, 0.0000) 12 O 0.058884 -0.020266 25.785803 ( 0.0000, 0.0000, 0.0000) 13 O 4.493559 1.530176 24.607864 ( 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 3.220181 3.078782 20.164157 ( 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 0.084562 3.095457 23.402351 ( 0.0000, 0.0000, 0.0000) 23 O 3.221982 3.103715 22.628769 ( 0.0000, 0.0000, 0.0000) 24 O 1.262994 4.650470 21.390709 ( 0.0000, 0.0000, 0.0000) 25 O 5.185765 4.650556 21.442586 ( 0.0000, 0.0000, 0.0000) 26 O -0.002149 3.052476 26.014819 ( 0.0000, 0.0000, 0.0000) 27 O 4.512095 4.581615 24.725350 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.220198 6.223196 20.165885 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.086018 6.201866 23.406053 ( 0.0000, 0.0000, 0.0000) 37 O 3.227056 6.201035 22.580212 ( 0.0000, 0.0000, 0.0000) 38 O 1.264701 7.758754 21.403620 ( 0.0000, 0.0000, 0.0000) 39 O 5.176655 7.759299 21.444493 ( 0.0000, 0.0000, 0.0000) 40 O 0.057833 6.146819 25.807450 ( 0.0000, 0.0000, 0.0000) 41 O 4.511371 7.727975 24.717910 ( 0.0000, 0.0000, 0.0000) 42 O 2.060171 7.702463 24.803278 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.024225 -0.018705 21.448980 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217441 1.490616 21.445796 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.282904 -0.090537 24.900163 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.079278 1.578209 24.757053 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.027673 3.090553 21.435686 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.223951 4.682267 21.404082 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.276087 3.093172 24.497501 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.081919 4.536281 24.811535 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.023159 6.205440 21.451424 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.220952 7.772255 21.466287 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.089983 7.741080 24.725925 ( 0.0000, 0.0000, 0.0000) 69 O 3.461172 6.204499 26.920459 ( 0.0000, 0.0000, 0.0000) 70 O 2.029619 4.536323 24.836076 ( 0.0000, 0.0000, 0.0000) 71 O 3.302020 0.072048 26.585949 ( 0.0000, 0.0000, 0.0000) 72 O 2.039284 1.558380 24.715096 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.311147 6.153101 25.289688 ( 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 18:18:31 -2.23 +inf -530.760825 3 1 iter: 2 18:19:20 -2.20 -2.53 -547.973171 4 1 iter: 3 18:20:09 -2.44 -1.50 -530.619936 4 1 iter: 4 18:20:58 -3.13 -2.88 -530.603317 3 1 iter: 5 18:21:47 -3.85 -3.04 -530.592578 3 1 iter: 6 18:22:35 -4.28 -3.25 -530.588505 3 1 iter: 7 18:23:24 -4.47 -3.32 -530.585896 2 1 iter: 8 18:24:13 -4.33 -3.37 -530.634557 3 1 iter: 9 18:25:02 -4.72 -2.78 -530.587190 3 1 iter: 10 18:25:51 -5.24 -3.54 -530.589309 3 1 iter: 11 18:26:40 -5.36 -3.40 -530.587819 3 1 iter: 12 18:27:28 -5.14 -3.46 -530.587282 3 1 iter: 13 18:28:18 -5.19 -3.66 -530.585963 2 1 iter: 14 18:29:06 -5.64 -4.03 -530.587086 2 1 iter: 15 18:29:55 -5.90 -3.74 -530.585794 2 1 iter: 16 18:30:44 -6.47 -3.99 -530.586182 2 1 iter: 17 18:31:33 -6.70 -4.20 -530.585993 2 1 iter: 18 18:32:22 -6.96 -4.21 -530.586142 2 1 iter: 19 18:33:10 -6.88 -4.30 -530.585902 2 1 iter: 20 18:33:59 -6.86 -4.14 -530.586213 2 1 iter: 21 18:34:48 -6.97 -4.47 -530.586095 2 1 iter: 22 18:35:37 -6.84 -4.48 -530.586133 2 1 iter: 23 18:36:26 -7.17 -4.61 -530.586159 2 1 iter: 24 18:37:15 -7.39 -4.63 -530.586248 2 1 iter: 25 18:38:03 -7.91 -4.86 -530.586150 2 1 Converged after 25 iterations. Dipole moment: (-89.579138, -34.883511, -0.471137) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +400.703842 Potential: -566.739760 External: +0.000000 XC: -387.583389 Entropy (-ST): -1.783675 Local: +23.924995 -------------------------- Free energy: -531.477988 Extrapolated: -530.586150 Dipole-layer corrected work functions: 5.683850, 7.113238 eV Fermi level: -6.39854 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49258 0.47945 0 339 -6.45480 0.42470 0 340 -6.42579 0.37847 0 341 -6.36793 0.28271 1 338 -6.46613 0.44187 1 339 -6.42642 0.37950 1 340 -6.38288 0.30728 1 341 -6.37583 0.29563 No gap Forces in eV/Ang: 0 O 0.00204 0.00061 -0.31952 1 O -0.01263 -0.00134 0.51760 2 O -0.45682 -0.00456 -0.66128 3 O 0.45556 -0.00460 -0.66486 4 O -0.00408 0.06348 0.01414 5 O -0.00892 -0.00124 0.56825 6 O 0.01279 0.00239 -0.11212 7 O 0.00070 0.00265 -0.06412 8 O -0.00762 0.08582 -0.01543 9 O -0.01614 0.02657 -0.09121 10 O 0.01050 -0.04257 -0.00361 11 O -0.01027 -0.06519 -0.08997 12 O 0.06014 0.07465 0.08825 13 O 0.09441 0.03893 0.06749 14 O 0.00048 -0.00382 -0.34420 15 O -0.00888 0.03329 0.45194 16 O -0.45507 -0.00154 -0.65324 17 O 0.45420 -0.00118 -0.65647 18 O -0.00222 -0.00350 -0.00982 19 O -0.00661 -0.13152 0.54858 20 O -0.04670 -0.02882 -0.02662 21 O 0.05967 -0.02812 0.01040 22 O -0.03221 -0.03920 -0.00496 23 O -0.05764 0.01677 0.10332 24 O -0.03229 0.00256 0.04966 25 O -0.00657 -0.01619 -0.10646 26 O -0.00060 -0.10152 0.12158 27 O 0.24547 -0.12941 0.02005 28 O 0.00188 -0.01841 -0.31860 29 O -0.00962 -0.00319 0.50585 30 O -0.45584 0.00559 -0.65675 31 O 0.45533 0.00540 -0.65924 32 O -0.01484 0.01628 0.09453 33 O -0.01298 -0.01123 0.50865 34 O -0.00012 -0.00971 -0.06999 35 O 0.01101 -0.00778 -0.02758 36 O -0.01381 0.05151 -0.02479 37 O -0.05454 0.05555 -0.11064 38 O -0.01415 -0.01249 0.01289 39 O 0.05496 0.00436 -0.01688 40 O 0.03399 -0.00092 -0.04963 41 O -0.05993 -0.10163 0.07977 42 O -0.08356 -0.01828 -0.06472 43 O -0.00147 0.00041 1.43591 44 O -0.00145 0.00010 1.41851 45 O -0.00112 0.00931 1.40775 46 Ru -0.00119 0.00716 1.63550 47 Ru 0.00807 0.02094 -2.40706 48 Ru 0.04228 0.01723 0.09842 49 Ru -0.01084 0.00422 -0.28264 50 Ru 0.03173 -0.01598 0.00697 51 Ru 0.05632 -0.18028 0.01621 52 Ru -0.01846 0.06883 0.08654 53 Ru -0.14053 -0.01930 -0.05485 54 Ru -0.00095 -0.00241 1.64911 55 Ru 0.00958 0.01538 -2.36285 56 Ru 0.02675 -0.18056 0.32449 57 Ru -0.00752 0.05688 -0.28695 58 Ru -0.02216 0.06398 -0.05471 59 Ru -0.04221 0.01042 -0.02783 60 Ru -0.12618 -0.25619 -0.06529 61 Ru -0.16234 0.06805 -0.00897 62 Ru -0.00076 -0.00479 1.63367 63 Ru 0.00747 -0.04572 -2.40777 64 Ru 0.02466 0.04911 0.07862 65 Ru -0.00332 -0.02166 -0.26908 66 Ru 0.09173 0.04837 0.08926 67 Ru -0.04949 -0.05661 -0.01191 68 Ru -0.07207 0.07612 -0.00724 69 O -0.18515 -0.13027 -0.04144 70 O 0.03694 0.22710 -0.00906 71 O 0.03190 0.03406 -0.05171 72 O 0.16094 0.04057 -0.09265 73 Ti -0.05008 0.05962 -0.14148 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O Ti ORu O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru 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 3.222231 -0.014980 20.150902 ( 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 0.091703 -0.072297 23.409336 ( 0.0000, 0.0000, 0.0000) 9 O 3.210632 -0.033484 22.785159 ( 0.0000, 0.0000, 0.0000) 10 O 1.267785 1.529961 21.423125 ( 0.0000, 0.0000, 0.0000) 11 O 5.176476 1.531388 21.472289 ( 0.0000, 0.0000, 0.0000) 12 O 0.061823 -0.016333 25.785461 ( 0.0000, 0.0000, 0.0000) 13 O 4.493763 1.530201 24.610177 ( 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 3.220513 3.077227 20.163391 ( 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 0.082435 3.094262 23.401213 ( 0.0000, 0.0000, 0.0000) 23 O 3.220719 3.102052 22.629115 ( 0.0000, 0.0000, 0.0000) 24 O 1.262670 4.651082 21.392254 ( 0.0000, 0.0000, 0.0000) 25 O 5.185272 4.651845 21.439441 ( 0.0000, 0.0000, 0.0000) 26 O 0.000219 3.051316 26.019878 ( 0.0000, 0.0000, 0.0000) 27 O 4.514197 4.575986 24.725428 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.219551 6.223507 20.164342 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.084979 6.204874 23.406277 ( 0.0000, 0.0000, 0.0000) 37 O 3.225513 6.201920 22.579605 ( 0.0000, 0.0000, 0.0000) 38 O 1.264780 7.759057 21.403647 ( 0.0000, 0.0000, 0.0000) 39 O 5.176964 7.758502 21.443867 ( 0.0000, 0.0000, 0.0000) 40 O 0.058702 6.147091 25.805224 ( 0.0000, 0.0000, 0.0000) 41 O 4.509199 7.726893 24.719253 ( 0.0000, 0.0000, 0.0000) 42 O 2.058994 7.704827 24.802141 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.025502 -0.018859 21.449729 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.218656 1.489430 21.445324 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.281151 -0.090650 24.900735 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.080620 1.580042 24.755204 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.027647 3.090750 21.434120 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.222980 4.682613 21.403103 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.275755 3.090857 24.497322 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.080236 4.534337 24.814034 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.023474 6.206118 21.452235 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.221130 7.772172 21.466196 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.088306 7.742992 24.725310 ( 0.0000, 0.0000, 0.0000) 69 O 3.455108 6.200117 26.918806 ( 0.0000, 0.0000, 0.0000) 70 O 2.027617 4.545413 24.831675 ( 0.0000, 0.0000, 0.0000) 71 O 3.303444 0.073742 26.585211 ( 0.0000, 0.0000, 0.0000) 72 O 2.040640 1.555914 24.713655 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.308183 6.151946 25.287433 ( 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 18:39:54 -2.98 +inf -530.684775 3 1 iter: 2 18:40:43 -2.58 -2.66 -539.868131 3 1 iter: 3 18:41:32 -2.75 -1.60 -530.613646 4 1 iter: 4 18:42:21 -3.62 -3.15 -530.606611 3 1 iter: 5 18:43:10 -4.14 -3.27 -530.603461 3 1 iter: 6 18:43:59 -4.76 -3.45 -530.599057 3 1 iter: 7 18:44:48 -5.05 -3.49 -530.597443 2 1 iter: 8 18:45:37 -5.17 -3.57 -530.598284 3 1 iter: 9 18:46:26 -5.51 -3.81 -530.597935 2 1 iter: 10 18:47:15 -5.86 -3.87 -530.597479 2 1 iter: 11 18:48:04 -5.85 -3.64 -530.597702 3 1 iter: 12 18:48:53 -5.78 -3.81 -530.598582 3 1 iter: 13 18:49:42 -5.88 -3.75 -530.597414 2 1 iter: 14 18:50:31 -6.15 -4.26 -530.597572 2 1 iter: 15 18:51:20 -6.58 -4.16 -530.597258 2 1 iter: 16 18:52:09 -6.84 -4.44 -530.597302 2 1 iter: 17 18:52:58 -7.20 -4.57 -530.597330 2 1 iter: 18 18:53:47 -7.58 -4.61 -530.597300 2 1 Converged after 18 iterations. Dipole moment: (-89.779918, -35.564188, -0.472453) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +400.609346 Potential: -566.665109 External: +0.000000 XC: -387.573731 Entropy (-ST): -1.780062 Local: +23.922224 -------------------------- Free energy: -531.487331 Extrapolated: -530.597300 Dipole-layer corrected work functions: 5.683995, 7.117375 eV Fermi level: -6.40069 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49475 0.47949 0 339 -6.45926 0.42826 0 340 -6.42902 0.38025 0 341 -6.36994 0.28249 1 338 -6.46836 0.44201 1 339 -6.42823 0.37895 1 340 -6.38470 0.30675 1 341 -6.37825 0.29610 No gap Forces in eV/Ang: 0 O 0.00204 0.00005 -0.31968 1 O -0.01201 -0.00141 0.51603 2 O -0.45798 -0.00451 -0.66161 3 O 0.45679 -0.00458 -0.66511 4 O 0.00236 0.05634 0.01163 5 O -0.00653 -0.00511 0.56781 6 O 0.01359 0.00057 -0.11541 7 O -0.00021 0.00219 -0.06781 8 O -0.03003 0.07849 -0.04559 9 O 0.00049 0.01633 -0.09789 10 O -0.01018 -0.02327 -0.00341 11 O 0.00526 -0.05552 -0.07930 12 O 0.02465 0.03396 0.09755 13 O 0.08925 0.05043 0.05366 14 O 0.00070 -0.00472 -0.34402 15 O -0.00905 0.03333 0.45002 16 O -0.45610 -0.00160 -0.65364 17 O 0.45509 -0.00117 -0.65683 18 O -0.00715 0.01285 0.00102 19 O -0.00131 -0.13509 0.54350 20 O -0.04703 -0.02965 -0.02892 21 O 0.05976 -0.03058 0.00991 22 O -0.02523 -0.02699 0.00904 23 O -0.04743 0.02262 0.07794 24 O -0.03260 -0.00351 0.04154 25 O -0.00733 -0.02261 -0.09031 26 O 0.03018 -0.07875 0.10331 27 O 0.16956 -0.09764 0.03675 28 O 0.00183 -0.01785 -0.31895 29 O -0.00922 -0.00291 0.50449 30 O -0.45695 0.00562 -0.65697 31 O 0.45647 0.00540 -0.65939 32 O -0.01752 0.00905 0.12168 33 O -0.00804 -0.00906 0.50912 34 O 0.00086 -0.00844 -0.07312 35 O 0.00963 -0.00665 -0.03245 36 O -0.02485 0.05205 -0.04154 37 O -0.04845 0.04632 -0.11772 38 O -0.01187 -0.01529 0.02078 39 O 0.05630 0.02280 -0.00878 40 O 0.01516 -0.00575 -0.02332 41 O -0.04134 -0.07790 0.07737 42 O -0.08343 -0.01713 -0.05915 43 O -0.00128 0.00072 1.43736 44 O -0.00128 -0.00031 1.41961 45 O -0.00122 0.00972 1.40874 46 Ru -0.00115 0.00699 1.63666 47 Ru 0.00774 0.02117 -2.40929 48 Ru 0.04038 0.01767 0.09130 49 Ru -0.01193 0.00265 -0.28231 50 Ru 0.00989 -0.00555 -0.01161 51 Ru 0.04439 -0.15948 0.02574 52 Ru 0.01788 0.05479 0.06164 53 Ru -0.17140 0.00201 -0.01321 54 Ru -0.00083 -0.00228 1.64993 55 Ru 0.00961 0.01549 -2.36548 56 Ru 0.02744 -0.18248 0.31884 57 Ru -0.00873 0.06056 -0.28900 58 Ru -0.02401 0.04545 -0.03983 59 Ru -0.02910 -0.01705 -0.01405 60 Ru -0.16574 -0.15461 -0.05182 61 Ru -0.12694 0.05863 -0.03555 62 Ru -0.00068 -0.00479 1.63463 63 Ru 0.00709 -0.04611 -2.41046 64 Ru 0.02385 0.04806 0.06376 65 Ru -0.00401 -0.02265 -0.26749 66 Ru 0.08279 0.02962 0.08016 67 Ru -0.04352 -0.04835 -0.02276 68 Ru -0.07276 0.05723 0.00960 69 O -0.19566 -0.12462 -0.06845 70 O 0.08726 0.12306 -0.03178 71 O 0.03337 0.02894 -0.00254 72 O 0.12463 0.05809 -0.08638 73 Ti -0.01343 0.06729 -0.13043 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru 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 3.220335 -0.015668 20.150564 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.096330 -0.061724 23.413117 ( 0.0000, 0.0000, 0.0000) 9 O 3.208428 -0.032692 22.785147 ( 0.0000, 0.0000, 0.0000) 10 O 1.273613 1.526007 21.421758 ( 0.0000, 0.0000, 0.0000) 11 O 5.176464 1.523660 21.466684 ( 0.0000, 0.0000, 0.0000) 12 O 0.071079 -0.003948 25.779493 ( 0.0000, 0.0000, 0.0000) 13 O 4.496434 1.533788 24.617082 ( 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 3.222375 3.073163 20.161272 ( 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 0.073614 3.089723 23.398002 ( 0.0000, 0.0000, 0.0000) 23 O 3.218909 3.097205 22.627808 ( 0.0000, 0.0000, 0.0000) 24 O 1.261075 4.652915 21.396527 ( 0.0000, 0.0000, 0.0000) 25 O 5.183497 4.654876 21.430164 ( 0.0000, 0.0000, 0.0000) 26 O 0.017025 3.049286 26.045287 ( 0.0000, 0.0000, 0.0000) 27 O 4.517869 4.557203 24.731299 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.217007 6.224806 20.163584 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.076493 6.217144 23.405183 ( 0.0000, 0.0000, 0.0000) 37 O 3.221009 6.203925 22.577987 ( 0.0000, 0.0000, 0.0000) 38 O 1.264796 7.759048 21.404397 ( 0.0000, 0.0000, 0.0000) 39 O 5.177818 7.757786 21.441818 ( 0.0000, 0.0000, 0.0000) 40 O 0.058665 6.145793 25.799727 ( 0.0000, 0.0000, 0.0000) 41 O 4.502672 7.723527 24.724039 ( 0.0000, 0.0000, 0.0000) 42 O 2.054125 7.711814 24.800563 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.029238 -0.019240 21.451789 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.223340 1.482999 21.443913 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.277795 -0.089581 24.902905 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.081246 1.591621 24.751562 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.027156 3.091651 21.428979 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220190 4.682836 21.400392 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.269036 3.084879 24.492734 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.069574 4.527484 24.820686 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.024836 6.208542 21.454979 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.220462 7.770552 21.466580 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.082071 7.747969 24.722309 ( 0.0000, 0.0000, 0.0000) 69 O 3.428263 6.179030 26.912188 ( 0.0000, 0.0000, 0.0000) 70 O 2.022046 4.571467 24.802090 ( 0.0000, 0.0000, 0.0000) 71 O 3.309634 0.080414 26.584390 ( 0.0000, 0.0000, 0.0000) 72 O 2.046458 1.552060 24.708937 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.299876 6.151789 25.277992 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:55:37 -1.84 +inf -530.847974 3 1 iter: 2 18:56:26 -2.12 -2.42 -548.634875 3 1 iter: 3 18:57:15 -2.35 -1.49 -530.803997 4 1 iter: 4 18:58:03 -3.09 -2.52 -530.653870 4 1 iter: 5 18:58:52 -3.63 -2.87 -530.636793 3 1 iter: 6 18:59:41 -3.99 -3.03 -530.627006 3 1 iter: 7 19:00:30 -4.17 -3.06 -530.621612 2 1 iter: 8 19:01:19 -4.38 -3.17 -530.629480 3 1 iter: 9 19:02:08 -4.66 -3.09 -530.621872 3 1 iter: 10 19:02:57 -4.94 -3.23 -530.620444 3 1 iter: 11 19:03:45 -4.75 -3.35 -530.621507 3 1 iter: 12 19:04:34 -4.72 -3.41 -530.618830 3 1 iter: 13 19:05:23 -4.98 -3.71 -530.618891 2 1 iter: 14 19:06:12 -5.48 -3.90 -530.619840 2 1 iter: 15 19:07:01 -5.78 -3.69 -530.618851 2 1 iter: 16 19:07:50 -6.04 -3.71 -530.618681 3 1 iter: 17 19:08:39 -6.35 -3.96 -530.619086 3 1 iter: 18 19:09:28 -6.44 -4.03 -530.618856 2 1 iter: 19 19:10:17 -6.53 -4.14 -530.618800 2 1 iter: 20 19:11:05 -6.48 -4.09 -530.619128 2 1 iter: 21 19:11:54 -6.46 -4.10 -530.618833 2 1 iter: 22 19:12:43 -6.52 -4.19 -530.618719 2 1 iter: 23 19:13:32 -6.78 -4.20 -530.618982 2 1 iter: 24 19:14:21 -6.96 -4.51 -530.618896 2 1 iter: 25 19:15:10 -6.94 -4.59 -530.618789 2 1 iter: 26 19:15:59 -7.20 -4.29 -530.618913 2 1 iter: 27 19:16:48 -7.60 -4.62 -530.618881 2 1 Converged after 27 iterations. Dipole moment: (-90.181745, -37.896623, -0.479274) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +400.462365 Potential: -566.571225 External: +0.000000 XC: -387.544156 Entropy (-ST): -1.766203 Local: +23.917237 -------------------------- Free energy: -531.501982 Extrapolated: -530.618881 Dipole-layer corrected work functions: 5.684175, 7.138250 eV Fermi level: -6.41121 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.50526 0.47946 0 339 -6.47937 0.44272 0 340 -6.44158 0.38357 0 341 -6.38038 0.28235 1 338 -6.47882 0.44191 1 339 -6.43855 0.37861 1 340 -6.39578 0.30767 1 341 -6.38861 0.29582 No gap Forces in eV/Ang: 0 O 0.00171 -0.00033 -0.31837 1 O -0.01016 -0.00041 0.51594 2 O -0.45678 -0.00436 -0.66193 3 O 0.45575 -0.00457 -0.66537 4 O 0.01702 0.01088 -0.02052 5 O 0.00113 -0.01640 0.56602 6 O 0.01423 -0.00356 -0.11570 7 O -0.00055 0.00032 -0.07075 8 O -0.06692 0.02021 -0.07600 9 O 0.02877 -0.01548 -0.08063 10 O -0.06768 0.03941 0.00295 11 O 0.04227 0.03977 -0.05076 12 O -0.03676 -0.02527 0.10684 13 O 0.02913 0.06636 0.03687 14 O 0.00149 -0.00691 -0.34630 15 O -0.01010 0.03449 0.44627 16 O -0.45474 -0.00188 -0.65405 17 O 0.45322 -0.00132 -0.65720 18 O -0.02173 0.05606 0.03237 19 O 0.00683 -0.13946 0.51653 20 O -0.04711 -0.02870 -0.02734 21 O 0.06010 -0.03368 0.01402 22 O -0.00331 0.05922 -0.01868 23 O -0.01920 0.04691 0.00842 24 O -0.01313 -0.02236 0.00804 25 O 0.02090 -0.04424 -0.00478 26 O 0.02781 0.01549 -0.05406 27 O -0.02226 0.02529 0.03225 28 O 0.00175 -0.01692 -0.31974 29 O -0.00753 -0.00225 0.50581 30 O -0.45573 0.00564 -0.65722 31 O 0.45538 0.00544 -0.65964 32 O -0.01936 -0.01455 0.13023 33 O 0.00464 -0.00693 0.50948 34 O 0.00283 -0.00825 -0.07284 35 O 0.00692 -0.00560 -0.03459 36 O -0.02532 -0.02660 -0.05028 37 O -0.03968 0.00971 -0.11124 38 O 0.00688 -0.00981 0.03606 39 O 0.04592 0.06963 0.01111 40 O -0.00335 -0.00535 0.02434 41 O 0.01614 0.00081 0.04393 42 O -0.06206 -0.03088 -0.04519 43 O -0.00070 0.00066 1.43750 44 O -0.00055 -0.00097 1.41896 45 O -0.00148 0.01093 1.40785 46 Ru -0.00092 0.00700 1.63495 47 Ru 0.00702 0.02144 -2.40853 48 Ru 0.03358 0.01990 0.08127 49 Ru -0.01493 -0.00894 -0.28053 50 Ru -0.00932 0.01917 -0.06367 51 Ru -0.01051 -0.07448 0.03227 52 Ru 0.02712 0.03159 0.00697 53 Ru -0.17929 -0.00832 0.12401 54 Ru -0.00060 -0.00231 1.64770 55 Ru 0.00959 0.01483 -2.36391 56 Ru 0.03350 -0.19321 0.31687 57 Ru -0.01535 0.07618 -0.29087 58 Ru -0.02527 -0.01297 -0.02885 59 Ru -0.00108 -0.06936 -0.00173 60 Ru -0.08603 0.05920 -0.03846 61 Ru 0.05680 0.05249 -0.01738 62 Ru -0.00025 -0.00478 1.63238 63 Ru 0.00610 -0.04681 -2.41059 64 Ru 0.02135 0.05144 0.05545 65 Ru -0.00701 -0.02431 -0.25898 66 Ru 0.02321 -0.00386 0.03237 67 Ru -0.01620 0.00554 -0.04561 68 Ru -0.00298 0.05380 -0.00668 69 O -0.11568 -0.05238 -0.12056 70 O 0.12624 -0.21122 0.00728 71 O 0.01371 0.03259 0.08623 72 O -0.02842 0.04445 -0.05213 73 Ti -0.00050 0.02395 -0.08578 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru 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 3.220719 -0.014841 20.150345 ( 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 0.094177 -0.061725 23.411749 ( 0.0000, 0.0000, 0.0000) 9 O 3.209131 -0.032871 22.783164 ( 0.0000, 0.0000, 0.0000) 10 O 1.272159 1.526540 21.421977 ( 0.0000, 0.0000, 0.0000) 11 O 5.176709 1.524561 21.465489 ( 0.0000, 0.0000, 0.0000) 12 O 0.069870 -0.005287 25.784255 ( 0.0000, 0.0000, 0.0000) 13 O 4.496870 1.534260 24.617757 ( 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 3.221557 3.074167 20.161941 ( 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 0.074606 3.090979 23.398279 ( 0.0000, 0.0000, 0.0000) 23 O 3.218030 3.098347 22.629383 ( 0.0000, 0.0000, 0.0000) 24 O 1.260901 4.652396 21.396714 ( 0.0000, 0.0000, 0.0000) 25 O 5.183836 4.653909 21.430019 ( 0.0000, 0.0000, 0.0000) 26 O 0.013870 3.048403 26.040017 ( 0.0000, 0.0000, 0.0000) 27 O 4.518466 4.558727 24.729347 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.216998 6.224499 20.165727 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.077914 6.215434 23.404566 ( 0.0000, 0.0000, 0.0000) 37 O 3.220061 6.204469 22.575431 ( 0.0000, 0.0000, 0.0000) 38 O 1.264720 7.758909 21.404932 ( 0.0000, 0.0000, 0.0000) 39 O 5.178808 7.758565 21.442050 ( 0.0000, 0.0000, 0.0000) 40 O 0.059629 6.146477 25.799949 ( 0.0000, 0.0000, 0.0000) 41 O 4.503339 7.723207 24.724835 ( 0.0000, 0.0000, 0.0000) 42 O 2.053369 7.710865 24.798728 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.028814 -0.019064 21.450593 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.222879 1.481805 21.444591 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.277849 -0.089012 24.903299 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.078284 1.588586 24.752765 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.026763 3.091730 21.428816 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220035 4.681928 21.400495 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.268695 3.084749 24.492950 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.069630 4.529894 24.819298 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.025748 6.208443 21.455865 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.220159 7.770584 21.465415 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.082387 7.749415 24.723226 ( 0.0000, 0.0000, 0.0000) 69 O 3.429203 6.180975 26.910479 ( 0.0000, 0.0000, 0.0000) 70 O 2.026909 4.564766 24.812025 ( 0.0000, 0.0000, 0.0000) 71 O 3.308949 0.079907 26.585211 ( 0.0000, 0.0000, 0.0000) 72 O 2.046207 1.552576 24.707429 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.301550 6.153062 25.276278 ( 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 19:18:39 -3.09 +inf -530.771867 3 1 iter: 2 19:19:28 -2.34 -2.52 -548.291337 4 1 iter: 3 19:20:17 -2.53 -1.49 -530.673119 4 1 iter: 4 19:21:06 -3.24 -2.79 -530.624201 3 1 iter: 5 19:21:54 -3.74 -3.56 -530.624900 3 1 iter: 6 19:22:43 -4.35 -3.50 -530.622746 3 1 iter: 7 19:23:32 -4.95 -3.64 -530.621909 2 1 iter: 8 19:24:21 -5.21 -3.67 -530.621400 2 1 iter: 9 19:25:10 -5.34 -3.87 -530.621694 2 1 iter: 10 19:25:59 -5.58 -3.82 -530.621104 2 1 iter: 11 19:26:48 -5.74 -4.11 -530.621000 2 1 iter: 12 19:27:37 -5.95 -4.23 -530.621709 2 1 iter: 13 19:28:26 -6.31 -3.86 -530.620926 2 1 iter: 14 19:29:15 -6.77 -4.52 -530.620859 2 1 iter: 15 19:30:04 -7.14 -4.44 -530.621035 2 1 iter: 16 19:30:53 -7.37 -4.47 -530.620961 2 1 iter: 17 19:31:42 -7.48 -4.64 -530.620931 2 1 Converged after 17 iterations. Dipole moment: (-89.952396, -37.867197, -0.478049) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +400.828678 Potential: -566.877186 External: +0.000000 XC: -387.602051 Entropy (-ST): -1.770261 Local: +23.914759 -------------------------- Free energy: -531.506061 Extrapolated: -530.620931 Dipole-layer corrected work functions: 5.683953, 7.134313 eV Fermi level: -6.40913 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.50215 0.47808 0 339 -6.47470 0.43886 0 340 -6.43870 0.38225 0 341 -6.37873 0.28306 1 338 -6.47643 0.44144 1 339 -6.43631 0.37836 1 340 -6.39301 0.30652 1 341 -6.38677 0.29622 No gap Forces in eV/Ang: 0 O 0.00203 0.00084 -0.31815 1 O -0.01047 -0.00056 0.51719 2 O -0.45808 -0.00410 -0.66155 3 O 0.45696 -0.00422 -0.66492 4 O 0.01236 -0.00267 -0.02492 5 O 0.00382 -0.01733 0.55748 6 O 0.01444 -0.00120 -0.11706 7 O -0.00153 0.00191 -0.07125 8 O -0.06597 0.01160 -0.03767 9 O 0.03335 -0.01732 -0.04683 10 O -0.03749 0.02385 -0.00330 11 O 0.02166 0.01826 -0.04395 12 O -0.03879 -0.02276 0.07422 13 O 0.00845 0.05830 0.03591 14 O 0.00173 -0.00695 -0.34534 15 O -0.00947 0.03533 0.44669 16 O -0.45610 -0.00206 -0.65343 17 O 0.45468 -0.00153 -0.65645 18 O -0.01846 0.03036 0.02305 19 O 0.00761 -0.13839 0.51702 20 O -0.04860 -0.02768 -0.02705 21 O 0.06060 -0.03203 0.01426 22 O -0.01427 0.02969 0.00590 23 O -0.01429 0.01540 -0.01859 24 O -0.01046 -0.02203 0.01090 25 O 0.00781 -0.02449 -0.00710 26 O 0.05396 0.01079 -0.02112 27 O -0.02016 -0.00977 0.04581 28 O 0.00187 -0.01727 -0.31955 29 O -0.00776 -0.00232 0.50618 30 O -0.45705 0.00552 -0.65666 31 O 0.45672 0.00529 -0.65896 32 O -0.02386 -0.01754 0.07286 33 O 0.00715 -0.00492 0.51277 34 O 0.00160 -0.00971 -0.06988 35 O 0.00822 -0.00679 -0.03121 36 O -0.03331 0.01496 -0.03190 37 O -0.04190 0.00801 -0.06890 38 O 0.00362 -0.00037 0.02328 39 O 0.02778 0.04400 0.00456 40 O -0.00140 -0.00561 0.00628 41 O 0.01328 0.02162 0.03492 42 O -0.03973 -0.00043 -0.04473 43 O -0.00076 0.00035 1.43894 44 O -0.00056 -0.00023 1.42040 45 O -0.00146 0.00990 1.40877 46 Ru -0.00088 0.00735 1.63667 47 Ru 0.00678 0.02128 -2.40740 48 Ru 0.03426 0.02342 0.07465 49 Ru -0.01416 -0.00583 -0.28380 50 Ru -0.00912 0.01858 -0.04968 51 Ru -0.01636 -0.01313 0.02052 52 Ru 0.01316 0.01311 0.00865 53 Ru -0.10205 0.01761 0.08742 54 Ru -0.00063 -0.00213 1.64966 55 Ru 0.00925 0.01474 -2.36208 56 Ru 0.03155 -0.19146 0.32105 57 Ru -0.01454 0.07663 -0.29019 58 Ru -0.01360 -0.00977 -0.01228 59 Ru 0.00578 -0.05502 0.00269 60 Ru -0.02549 0.04515 -0.01751 61 Ru 0.10349 0.02969 -0.02053 62 Ru -0.00024 -0.00526 1.63404 63 Ru 0.00620 -0.04693 -2.40827 64 Ru 0.02169 0.04979 0.07023 65 Ru -0.00794 -0.02842 -0.26010 66 Ru -0.00355 -0.01275 0.01139 67 Ru 0.00663 0.01744 -0.04510 68 Ru -0.00912 0.01987 -0.00000 69 O -0.14079 -0.07656 -0.10934 70 O 0.01452 -0.12456 -0.09269 71 O 0.01729 0.03212 0.07123 72 O -0.04321 0.03297 -0.04345 73 Ti -0.01402 0.01491 -0.06714 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.220408 -0.015066 20.149620 ( 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 0.093245 -0.058291 23.409937 ( 0.0000, 0.0000, 0.0000) 9 O 3.209957 -0.033253 22.780624 ( 0.0000, 0.0000, 0.0000) 10 O 1.271127 1.527191 21.421563 ( 0.0000, 0.0000, 0.0000) 11 O 5.177759 1.523958 21.462484 ( 0.0000, 0.0000, 0.0000) 12 O 0.071435 -0.003009 25.786610 ( 0.0000, 0.0000, 0.0000) 13 O 4.498321 1.538769 24.621567 ( 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 3.221431 3.074889 20.162479 ( 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 0.071530 3.091816 23.397545 ( 0.0000, 0.0000, 0.0000) 23 O 3.218206 3.098415 22.628215 ( 0.0000, 0.0000, 0.0000) 24 O 1.260037 4.651871 21.397586 ( 0.0000, 0.0000, 0.0000) 25 O 5.183835 4.652904 21.428264 ( 0.0000, 0.0000, 0.0000) 26 O 0.021361 3.048654 26.044266 ( 0.0000, 0.0000, 0.0000) 27 O 4.516934 4.555699 24.730726 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.215429 6.224348 20.170004 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.073736 6.217878 23.402662 ( 0.0000, 0.0000, 0.0000) 37 O 3.216866 6.204804 22.572649 ( 0.0000, 0.0000, 0.0000) 38 O 1.264533 7.758372 21.406448 ( 0.0000, 0.0000, 0.0000) 39 O 5.179812 7.760660 21.441684 ( 0.0000, 0.0000, 0.0000) 40 O 0.059804 6.145975 25.799218 ( 0.0000, 0.0000, 0.0000) 41 O 4.503212 7.723324 24.727124 ( 0.0000, 0.0000, 0.0000) 42 O 2.050458 7.711969 24.796652 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.029301 -0.018609 21.448825 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.223384 1.478003 21.444707 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.277467 -0.086908 24.904785 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.073494 1.591198 24.756088 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025881 3.091815 21.426882 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.219368 4.680002 21.399808 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.265596 3.084096 24.488815 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.066295 4.531010 24.819367 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.026271 6.208949 21.457133 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.219247 7.770078 21.464240 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.081478 7.752849 24.722168 ( 0.0000, 0.0000, 0.0000) 69 O 3.417356 6.172873 26.903694 ( 0.0000, 0.0000, 0.0000) 70 O 2.030382 4.557577 24.809015 ( 0.0000, 0.0000, 0.0000) 71 O 3.310637 0.082323 26.587413 ( 0.0000, 0.0000, 0.0000) 72 O 2.046697 1.553225 24.703243 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.300120 6.156027 25.268981 ( 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 19:33:33 -2.63 +inf -530.748338 3 1 iter: 2 19:34:22 -2.42 -2.56 -543.093712 3 1 iter: 3 19:35:11 -2.66 -1.55 -530.734484 3 1 iter: 4 19:36:00 -3.26 -2.60 -530.640979 3 1 iter: 5 19:36:49 -3.78 -2.99 -530.629491 3 1 iter: 6 19:37:38 -4.23 -3.38 -530.627921 3 1 iter: 7 19:38:27 -4.82 -3.60 -530.628217 2 1 iter: 8 19:39:16 -4.80 -3.41 -530.629254 3 1 iter: 9 19:40:04 -5.27 -3.56 -530.628084 2 1 iter: 10 19:40:53 -5.49 -3.78 -530.627575 3 1 iter: 11 19:41:43 -5.52 -3.84 -530.628442 3 1 iter: 12 19:42:31 -5.66 -3.87 -530.629169 3 1 iter: 13 19:43:21 -5.78 -3.62 -530.627850 2 1 iter: 14 19:44:09 -6.10 -4.24 -530.627961 2 1 iter: 15 19:44:59 -6.39 -4.19 -530.628148 2 1 iter: 16 19:45:48 -6.54 -4.08 -530.627591 2 1 iter: 17 19:46:37 -6.94 -4.24 -530.627790 2 1 iter: 18 19:47:26 -7.14 -4.43 -530.627902 2 1 iter: 19 19:48:14 -7.19 -4.26 -530.627743 2 1 iter: 20 19:49:03 -7.00 -4.52 -530.627669 2 1 iter: 21 19:49:52 -6.88 -4.44 -530.627758 2 1 iter: 22 19:50:41 -6.84 -4.76 -530.627624 2 1 iter: 23 19:51:30 -7.28 -4.43 -530.627748 2 1 iter: 24 19:52:19 -7.36 -4.59 -530.627730 2 1 iter: 25 19:53:08 -7.57 -4.74 -530.627707 2 1 Converged after 25 iterations. Dipole moment: (-89.819715, -38.569554, -0.478377) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.295655 Potential: -567.265956 External: +0.000000 XC: -387.681765 Entropy (-ST): -1.770771 Local: +23.909745 -------------------------- Free energy: -531.513092 Extrapolated: -530.627707 Dipole-layer corrected work functions: 5.684217, 7.135572 eV Fermi level: -6.40989 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.50167 0.47639 0 339 -6.47595 0.43959 0 340 -6.43822 0.38022 0 341 -6.38058 0.28482 1 338 -6.47598 0.43964 1 339 -6.43687 0.37803 1 340 -6.39367 0.30636 1 341 -6.38737 0.29595 No gap Forces in eV/Ang: 0 O 0.00191 0.00206 -0.31907 1 O -0.01027 -0.00053 0.51918 2 O -0.45697 -0.00434 -0.66192 3 O 0.45581 -0.00439 -0.66522 4 O 0.01029 -0.02029 -0.03269 5 O 0.00710 -0.01938 0.54921 6 O 0.01449 -0.00071 -0.11519 7 O -0.00200 0.00311 -0.07058 8 O -0.08066 -0.00823 0.00903 9 O 0.03910 -0.01765 0.00138 10 O -0.01427 0.01933 -0.00833 11 O 0.00102 0.01684 -0.03733 12 O -0.05654 -0.02879 0.05762 13 O -0.03737 0.04693 0.05513 14 O 0.00223 -0.00790 -0.34574 15 O -0.00928 0.03615 0.44710 16 O -0.45529 -0.00212 -0.65366 17 O 0.45379 -0.00157 -0.65654 18 O -0.01943 0.00896 0.01148 19 O 0.00753 -0.13748 0.50470 20 O -0.05109 -0.02548 -0.02464 21 O 0.06247 -0.03112 0.01584 22 O -0.01817 0.03407 0.01629 23 O -0.01427 -0.01952 -0.04589 24 O -0.00596 -0.01987 0.00680 25 O -0.00541 -0.00446 0.00428 26 O 0.03037 0.04068 -0.02830 27 O -0.01220 0.01914 0.02214 28 O 0.00184 -0.01671 -0.31889 29 O -0.00703 -0.00150 0.51030 30 O -0.45608 0.00574 -0.65681 31 O 0.45577 0.00545 -0.65899 32 O -0.01614 -0.02980 -0.02224 33 O 0.01178 -0.00363 0.51386 34 O 0.00110 -0.01309 -0.06810 35 O 0.00867 -0.00954 -0.03036 36 O -0.02575 0.01019 0.01514 37 O -0.02921 -0.00399 -0.02044 38 O 0.00459 0.01114 0.00777 39 O 0.00429 0.02381 0.00001 40 O 0.00324 0.01166 -0.00450 41 O 0.00943 0.04885 0.02431 42 O -0.00374 0.02644 -0.04461 43 O -0.00062 -0.00074 1.43681 44 O -0.00029 0.00036 1.41811 45 O -0.00160 0.00987 1.40622 46 Ru -0.00071 0.00747 1.63580 47 Ru 0.00624 0.02037 -2.40811 48 Ru 0.03452 0.02620 0.05856 49 Ru -0.01476 -0.00614 -0.29021 50 Ru -0.01515 0.01694 -0.02752 51 Ru -0.02514 0.04755 -0.00459 52 Ru -0.00852 -0.00438 0.01770 53 Ru -0.01192 0.05578 0.06367 54 Ru -0.00062 -0.00273 1.64855 55 Ru 0.00899 0.01416 -2.35939 56 Ru 0.03092 -0.18903 0.32282 57 Ru -0.01495 0.08307 -0.29217 58 Ru 0.00035 -0.01004 0.01204 59 Ru 0.00782 -0.01252 -0.00157 60 Ru 0.03358 0.05113 0.03543 61 Ru 0.15425 -0.01685 -0.02017 62 Ru -0.00011 -0.00480 1.63280 63 Ru 0.00616 -0.04623 -2.40730 64 Ru 0.01952 0.05022 0.08454 65 Ru -0.01000 -0.03548 -0.26401 66 Ru -0.02600 -0.02295 -0.01736 67 Ru 0.03266 0.03213 -0.03666 68 Ru -0.01268 -0.00667 0.01127 69 O -0.09996 -0.05398 -0.09708 70 O -0.10870 -0.08102 -0.07982 71 O 0.01292 0.03029 0.03985 72 O -0.08331 0.01028 -0.03631 73 Ti -0.02273 -0.03772 -0.01727 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.219914 -0.016375 20.148315 ( 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 0.091692 -0.054788 23.408797 ( 0.0000, 0.0000, 0.0000) 9 O 3.211355 -0.033905 22.779124 ( 0.0000, 0.0000, 0.0000) 10 O 1.270315 1.528173 21.420835 ( 0.0000, 0.0000, 0.0000) 11 O 5.178659 1.523623 21.459354 ( 0.0000, 0.0000, 0.0000) 12 O 0.072926 -0.000584 25.788989 ( 0.0000, 0.0000, 0.0000) 13 O 4.498376 1.544141 24.626769 ( 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 3.221297 3.075380 20.162857 ( 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 0.067595 3.093293 23.396899 ( 0.0000, 0.0000, 0.0000) 23 O 3.218896 3.097541 22.625142 ( 0.0000, 0.0000, 0.0000) 24 O 1.259169 4.651165 21.398272 ( 0.0000, 0.0000, 0.0000) 25 O 5.183541 4.652260 21.426973 ( 0.0000, 0.0000, 0.0000) 26 O 0.030844 3.050407 26.048679 ( 0.0000, 0.0000, 0.0000) 27 O 4.514082 4.553752 24.731566 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.213461 6.223716 20.172564 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.068600 6.220484 23.401560 ( 0.0000, 0.0000, 0.0000) 37 O 3.213289 6.204523 22.571189 ( 0.0000, 0.0000, 0.0000) 38 O 1.264356 7.758080 21.407977 ( 0.0000, 0.0000, 0.0000) 39 O 5.180152 7.762831 21.441220 ( 0.0000, 0.0000, 0.0000) 40 O 0.060097 6.145801 25.798265 ( 0.0000, 0.0000, 0.0000) 41 O 4.503405 7.725044 24.729163 ( 0.0000, 0.0000, 0.0000) 42 O 2.047984 7.714206 24.794410 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.029521 -0.017891 21.446967 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.223390 1.475689 21.444119 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.276862 -0.084902 24.906600 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.070219 1.595610 24.760473 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025180 3.091557 21.425388 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.218898 4.678472 21.398893 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.263796 3.084561 24.484948 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.065683 4.531087 24.819595 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.025650 6.209000 21.457434 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.218973 7.770132 21.463137 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.080659 7.756100 24.720917 ( 0.0000, 0.0000, 0.0000) 69 O 3.404089 6.163904 26.895249 ( 0.0000, 0.0000, 0.0000) 70 O 2.030428 4.548467 24.805365 ( 0.0000, 0.0000, 0.0000) 71 O 3.312493 0.085197 26.589816 ( 0.0000, 0.0000, 0.0000) 72 O 2.045389 1.553017 24.698381 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.297140 6.157495 25.261545 ( 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 19:54:59 -2.61 +inf -531.106688 3 1 iter: 2 19:55:48 -1.82 -2.27 -578.230950 35 1 iter: 3 19:56:37 -2.04 -1.34 -530.851629 4 1 iter: 4 19:57:26 -2.70 -2.48 -530.680305 3 1 iter: 5 19:58:15 -3.35 -2.75 -530.650170 3 1 iter: 6 19:59:04 -3.69 -2.96 -530.635513 3 1 iter: 7 19:59:53 -4.20 -3.37 -530.633681 3 1 iter: 8 20:00:42 -4.48 -3.44 -530.633589 3 1 iter: 9 20:01:31 -4.89 -3.68 -530.633260 2 1 iter: 10 20:02:20 -5.21 -3.81 -530.633623 2 1 iter: 11 20:03:09 -5.34 -3.77 -530.632731 2 1 iter: 12 20:03:57 -5.44 -4.04 -530.633539 2 1 iter: 13 20:04:47 -5.88 -3.93 -530.632597 2 1 iter: 14 20:05:35 -6.25 -4.06 -530.633029 2 1 iter: 15 20:06:24 -6.55 -4.19 -530.632813 2 1 iter: 16 20:07:13 -6.87 -4.30 -530.632810 2 1 iter: 17 20:08:03 -6.87 -4.53 -530.632812 2 1 iter: 18 20:08:51 -6.84 -4.61 -530.632805 2 1 iter: 19 20:09:40 -6.82 -4.75 -530.632586 2 1 iter: 20 20:10:29 -7.21 -4.29 -530.632791 2 1 iter: 21 20:11:19 -7.55 -4.83 -530.632736 2 1 Converged after 21 iterations. Dipole moment: (-89.784752, -39.189326, -0.477411) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.745662 Potential: -567.632772 External: +0.000000 XC: -387.763940 Entropy (-ST): -1.769517 Local: +23.903074 -------------------------- Free energy: -531.517494 Extrapolated: -530.632736 Dipole-layer corrected work functions: 5.684533, 7.132959 eV Fermi level: -6.40875 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49963 0.47518 0 339 -6.47583 0.44112 0 340 -6.43610 0.37864 0 341 -6.38071 0.28690 1 338 -6.47357 0.43774 1 339 -6.43527 0.37729 1 340 -6.39232 0.30602 1 341 -6.38599 0.29558 No gap Forces in eV/Ang: 0 O 0.00163 0.00280 -0.31882 1 O -0.00997 -0.00001 0.51943 2 O -0.45715 -0.00426 -0.66226 3 O 0.45599 -0.00421 -0.66553 4 O 0.00445 -0.01292 -0.02918 5 O 0.01166 -0.02189 0.53756 6 O 0.01442 0.00038 -0.11352 7 O -0.00209 0.00431 -0.06908 8 O -0.09545 -0.01180 0.04526 9 O 0.04020 -0.00724 0.03498 10 O 0.00372 0.00876 -0.01107 11 O -0.02420 0.01329 -0.03335 12 O -0.06667 -0.01991 0.03769 13 O -0.06309 0.01812 0.04842 14 O 0.00247 -0.00849 -0.34559 15 O -0.00906 0.03687 0.44595 16 O -0.45580 -0.00225 -0.65381 17 O 0.45418 -0.00172 -0.65655 18 O -0.02120 -0.00861 -0.00440 19 O 0.00877 -0.13619 0.49380 20 O -0.05231 -0.02350 -0.02226 21 O 0.06303 -0.03056 0.01646 22 O -0.00649 0.01964 0.02533 23 O -0.01370 -0.03407 -0.03422 24 O -0.00527 -0.01578 0.00394 25 O -0.01822 0.00820 0.00557 26 O -0.00216 0.03945 -0.01740 27 O 0.04393 0.04535 0.00940 28 O 0.00187 -0.01700 -0.31864 29 O -0.00600 -0.00190 0.51040 30 O -0.45647 0.00579 -0.65715 31 O 0.45612 0.00543 -0.65921 32 O 0.00713 -0.02740 -0.09633 33 O 0.01272 -0.00326 0.51431 34 O 0.00100 -0.01715 -0.06588 35 O 0.00820 -0.01226 -0.03005 36 O 0.00624 0.00709 0.03898 37 O -0.00598 -0.01211 0.01160 38 O -0.00280 0.02015 -0.01011 39 O -0.00792 -0.00224 -0.00779 40 O 0.01338 0.01804 -0.01464 41 O -0.00750 0.05369 0.02241 42 O 0.02458 0.03720 -0.03941 43 O -0.00055 -0.00107 1.43660 44 O 0.00001 0.00135 1.41721 45 O -0.00192 0.00941 1.40543 46 Ru -0.00059 0.00780 1.63516 47 Ru 0.00579 0.02045 -2.41066 48 Ru 0.03290 0.02367 0.04153 49 Ru -0.01517 -0.00549 -0.29722 50 Ru -0.00979 0.00620 0.00698 51 Ru -0.02035 0.07259 -0.01914 52 Ru -0.02996 -0.00243 0.02658 53 Ru 0.04670 0.03950 0.02480 54 Ru -0.00062 -0.00293 1.64783 55 Ru 0.00890 0.01336 -2.35998 56 Ru 0.03032 -0.18848 0.32126 57 Ru -0.01464 0.08661 -0.29411 58 Ru 0.00540 0.00435 0.03056 59 Ru 0.00360 0.02183 -0.00162 60 Ru 0.05801 -0.00658 0.04880 61 Ru 0.12074 -0.00749 -0.02844 62 Ru -0.00003 -0.00504 1.63201 63 Ru 0.00616 -0.04588 -2.40887 64 Ru 0.01659 0.05089 0.09611 65 Ru -0.01045 -0.03946 -0.26710 66 Ru -0.02806 -0.01383 -0.02678 67 Ru 0.03809 0.02234 -0.02298 68 Ru -0.02316 -0.01353 0.02232 69 O -0.07908 -0.06679 -0.04256 70 O -0.17833 0.05900 -0.06606 71 O 0.00728 0.02106 0.00808 72 O -0.08587 0.00018 -0.03725 73 Ti -0.01793 -0.06449 -0.03379 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.219413 -0.017737 20.146549 ( 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 0.088943 -0.050763 23.409414 ( 0.0000, 0.0000, 0.0000) 9 O 3.212930 -0.034494 22.778571 ( 0.0000, 0.0000, 0.0000) 10 O 1.270530 1.528537 21.419923 ( 0.0000, 0.0000, 0.0000) 11 O 5.178933 1.522837 21.455355 ( 0.0000, 0.0000, 0.0000) 12 O 0.074037 0.002631 25.791669 ( 0.0000, 0.0000, 0.0000) 13 O 4.497244 1.548658 24.632727 ( 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 3.220867 3.075086 20.162814 ( 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 0.063550 3.094533 23.396187 ( 0.0000, 0.0000, 0.0000) 23 O 3.218538 3.095623 22.622286 ( 0.0000, 0.0000, 0.0000) 24 O 1.258250 4.650571 21.399581 ( 0.0000, 0.0000, 0.0000) 25 O 5.182826 4.652429 21.424676 ( 0.0000, 0.0000, 0.0000) 26 O 0.039203 3.052102 26.053718 ( 0.0000, 0.0000, 0.0000) 27 O 4.513179 4.550799 24.732406 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.211773 6.222815 20.172323 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.064366 6.223779 23.401327 ( 0.0000, 0.0000, 0.0000) 37 O 3.209723 6.204459 22.569653 ( 0.0000, 0.0000, 0.0000) 38 O 1.264255 7.758359 21.409099 ( 0.0000, 0.0000, 0.0000) 39 O 5.180549 7.764324 21.440514 ( 0.0000, 0.0000, 0.0000) 40 O 0.060961 6.146159 25.796410 ( 0.0000, 0.0000, 0.0000) 41 O 4.502467 7.726975 24.731833 ( 0.0000, 0.0000, 0.0000) 42 O 2.045839 7.717654 24.791407 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.030013 -0.017195 21.445807 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.223496 1.474641 21.443220 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.275259 -0.083489 24.908582 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.068637 1.600475 24.764037 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.024648 3.091318 21.424039 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.218200 4.677536 21.397732 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.263002 3.084532 24.482770 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.067155 4.530161 24.820461 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.024795 6.209013 21.457577 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.219544 7.770617 21.461698 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.078861 7.759381 24.720121 ( 0.0000, 0.0000, 0.0000) 69 O 3.389545 6.153864 26.886942 ( 0.0000, 0.0000, 0.0000) 70 O 2.026939 4.546214 24.799595 ( 0.0000, 0.0000, 0.0000) 71 O 3.314733 0.088633 26.591912 ( 0.0000, 0.0000, 0.0000) 72 O 2.043078 1.551655 24.693254 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.293084 6.156579 25.253948 ( 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 20:13:09 -2.63 +inf -531.183176 3 1 iter: 2 20:13:58 -1.78 -2.24 -583.059970 3 1 iter: 3 20:14:47 -1.99 -1.32 -530.791130 4 1 iter: 4 20:15:36 -2.79 -2.56 -530.673084 3 1 iter: 5 20:16:24 -3.23 -2.80 -530.643447 2 1 iter: 6 20:17:13 -3.70 -3.23 -530.640375 2 1 iter: 7 20:18:02 -4.14 -3.37 -530.638879 3 1 iter: 8 20:18:51 -4.43 -3.49 -530.640466 3 1 iter: 9 20:19:40 -5.01 -3.58 -530.639338 2 1 iter: 10 20:20:29 -5.27 -3.77 -530.638727 3 1 iter: 11 20:21:19 -5.25 -3.93 -530.640877 2 1 iter: 12 20:22:07 -5.58 -3.52 -530.638782 2 1 iter: 13 20:22:56 -5.86 -4.07 -530.638508 3 1 iter: 14 20:23:45 -6.15 -4.15 -530.638624 2 1 iter: 15 20:24:36 -6.25 -4.30 -530.638781 2 1 iter: 16 20:25:27 -6.47 -4.09 -530.638397 2 1 iter: 17 20:26:19 -6.98 -4.49 -530.638514 2 1 iter: 18 20:27:11 -7.10 -4.47 -530.638474 2 1 iter: 19 20:28:03 -6.82 -4.53 -530.638338 2 1 iter: 20 20:28:55 -6.91 -4.54 -530.638338 2 1 iter: 21 20:29:47 -7.03 -4.44 -530.638425 2 1 iter: 22 20:30:38 -7.31 -4.84 -530.638376 2 1 iter: 23 20:31:30 -7.57 -4.62 -530.638417 2 1 Converged after 23 iterations. Dipole moment: (-89.769198, -39.894879, -0.476753) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.909897 Potential: -567.764948 External: +0.000000 XC: -387.801540 Entropy (-ST): -1.766612 Local: +23.901480 -------------------------- Free energy: -531.521723 Extrapolated: -530.638417 Dipole-layer corrected work functions: 5.684094, 7.130523 eV Fermi level: -6.40731 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49792 0.47481 0 339 -6.47617 0.44377 0 340 -6.43462 0.37857 0 341 -6.37999 0.28809 1 338 -6.47126 0.43643 1 339 -6.43371 0.37708 1 340 -6.39116 0.30647 1 341 -6.38449 0.29547 No gap Forces in eV/Ang: 0 O 0.00139 0.00300 -0.31798 1 O -0.00953 0.00004 0.51871 2 O -0.45701 -0.00440 -0.66183 3 O 0.45589 -0.00426 -0.66506 4 O -0.00041 0.00037 -0.01564 5 O 0.01653 -0.02508 0.53040 6 O 0.01470 0.00112 -0.11222 7 O -0.00222 0.00453 -0.06836 8 O -0.10501 -0.01295 0.04830 9 O 0.03925 0.00682 0.03802 10 O 0.00361 0.00512 -0.00859 11 O -0.03749 0.01937 -0.02818 12 O -0.07714 -0.00991 0.02155 13 O -0.05758 -0.02183 0.00877 14 O 0.00261 -0.00947 -0.34486 15 O -0.00875 0.03715 0.44555 16 O -0.45583 -0.00223 -0.65330 17 O 0.45408 -0.00170 -0.65593 18 O -0.02325 -0.00736 -0.01509 19 O 0.01166 -0.13590 0.48611 20 O -0.05272 -0.02355 -0.02075 21 O 0.06305 -0.03140 0.01653 22 O 0.02222 0.00011 0.02513 23 O -0.00231 -0.01948 -0.01925 24 O -0.00464 -0.00917 -0.00323 25 O -0.01773 0.00880 0.01023 26 O -0.02600 0.03004 -0.03121 27 O 0.07256 0.06794 0.00684 28 O 0.00186 -0.01712 -0.31762 29 O -0.00508 -0.00218 0.51028 30 O -0.45646 0.00593 -0.65677 31 O 0.45602 0.00550 -0.65872 32 O 0.02520 -0.01584 -0.10122 33 O 0.01374 -0.00336 0.51327 34 O 0.00152 -0.01956 -0.06529 35 O 0.00716 -0.01349 -0.03144 36 O 0.03169 0.00302 0.03585 37 O 0.02477 -0.01724 0.02941 38 O -0.00676 0.01845 -0.02013 39 O -0.01199 -0.01600 -0.01268 40 O 0.01324 0.01760 -0.00618 41 O -0.02025 0.04521 0.02039 42 O 0.03660 0.02038 -0.02246 43 O -0.00043 -0.00105 1.43836 44 O 0.00027 0.00178 1.41858 45 O -0.00223 0.00964 1.40686 46 Ru -0.00050 0.00761 1.63642 47 Ru 0.00536 0.02036 -2.40764 48 Ru 0.03048 0.02025 0.02619 49 Ru -0.01634 -0.00591 -0.30069 50 Ru -0.01231 -0.00058 0.02890 51 Ru -0.01306 0.05813 -0.02398 52 Ru -0.03985 0.00759 0.02788 53 Ru 0.05457 0.01224 -0.00115 54 Ru -0.00048 -0.00311 1.64883 55 Ru 0.00888 0.01325 -2.35577 56 Ru 0.02963 -0.18936 0.31818 57 Ru -0.01464 0.09067 -0.29535 58 Ru 0.00100 0.01319 0.03696 59 Ru -0.00232 0.03308 -0.00339 60 Ru 0.03014 -0.01784 0.03975 61 Ru 0.04499 0.02138 -0.04626 62 Ru 0.00003 -0.00480 1.63306 63 Ru 0.00615 -0.04560 -2.40616 64 Ru 0.01350 0.05063 0.09195 65 Ru -0.01031 -0.04215 -0.26809 66 Ru -0.01728 0.00127 -0.02317 67 Ru 0.02492 0.01122 -0.00497 68 Ru -0.02358 -0.01471 0.02195 69 O -0.08138 -0.01269 0.01667 70 O -0.12148 0.08217 -0.05699 71 O 0.00014 0.00709 -0.00909 72 O -0.06606 0.00262 -0.03592 73 Ti 0.00548 -0.07668 -0.04236 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.219439 -0.018213 20.144981 ( 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 0.084350 -0.048887 23.410939 ( 0.0000, 0.0000, 0.0000) 9 O 3.214733 -0.034776 22.778683 ( 0.0000, 0.0000, 0.0000) 10 O 1.270659 1.528762 21.419317 ( 0.0000, 0.0000, 0.0000) 11 O 5.178410 1.522917 21.451982 ( 0.0000, 0.0000, 0.0000) 12 O 0.072305 0.003997 25.794399 ( 0.0000, 0.0000, 0.0000) 13 O 4.495358 1.550379 24.636179 ( 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 3.219805 3.074888 20.162672 ( 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 0.062123 3.095415 23.396179 ( 0.0000, 0.0000, 0.0000) 23 O 3.217372 3.094256 22.620921 ( 0.0000, 0.0000, 0.0000) 24 O 1.257627 4.649971 21.400640 ( 0.0000, 0.0000, 0.0000) 25 O 5.182199 4.652682 21.423160 ( 0.0000, 0.0000, 0.0000) 26 O 0.041787 3.053335 26.055186 ( 0.0000, 0.0000, 0.0000) 27 O 4.515024 4.549874 24.733586 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.211398 6.221781 20.170158 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.063284 6.225635 23.401875 ( 0.0000, 0.0000, 0.0000) 37 O 3.208188 6.204501 22.568147 ( 0.0000, 0.0000, 0.0000) 38 O 1.264264 7.759060 21.409332 ( 0.0000, 0.0000, 0.0000) 39 O 5.181074 7.764988 21.439944 ( 0.0000, 0.0000, 0.0000) 40 O 0.061841 6.146900 25.795160 ( 0.0000, 0.0000, 0.0000) 41 O 4.501151 7.728674 24.734286 ( 0.0000, 0.0000, 0.0000) 42 O 2.045101 7.719860 24.788691 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.030053 -0.016676 21.445513 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.223203 1.475392 21.442585 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.273389 -0.082892 24.910212 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.068150 1.603171 24.766222 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.024321 3.091318 21.423873 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.217724 4.677320 21.397012 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.263283 3.084709 24.483350 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.070821 4.529913 24.820196 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.024194 6.208924 21.457478 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.220724 7.771515 21.460158 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.077038 7.760859 24.720411 ( 0.0000, 0.0000, 0.0000) 69 O 3.379591 6.148371 26.882519 ( 0.0000, 0.0000, 0.0000) 70 O 2.022320 4.548719 24.793908 ( 0.0000, 0.0000, 0.0000) 71 O 3.316133 0.091005 26.593257 ( 0.0000, 0.0000, 0.0000) 72 O 2.039950 1.551057 24.689854 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.290887 6.153588 25.249267 ( 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 20:33:26 -2.93 +inf -530.926962 3 1 iter: 2 20:34:18 -2.06 -2.38 -561.562249 3 1 iter: 3 20:35:10 -2.27 -1.42 -530.746909 4 1 iter: 4 20:36:02 -2.92 -2.63 -530.662356 3 1 iter: 5 20:36:53 -3.63 -2.96 -530.650402 3 1 iter: 6 20:37:45 -4.00 -3.16 -530.645138 3 1 iter: 7 20:38:37 -4.45 -3.45 -530.643447 2 1 iter: 8 20:39:28 -4.61 -3.50 -530.645485 2 1 iter: 9 20:40:20 -5.33 -3.51 -530.643614 2 1 iter: 10 20:41:12 -5.47 -3.86 -530.644080 2 1 iter: 11 20:42:04 -5.68 -3.76 -530.643311 3 1 iter: 12 20:42:55 -5.82 -3.90 -530.643419 2 1 iter: 13 20:43:47 -5.96 -4.00 -530.642546 3 1 iter: 14 20:44:39 -6.34 -3.83 -530.643046 2 1 iter: 15 20:45:31 -6.58 -4.26 -530.642891 2 1 iter: 16 20:46:23 -6.86 -4.46 -530.642799 2 1 iter: 17 20:47:15 -7.09 -4.52 -530.642867 2 1 iter: 18 20:48:06 -7.38 -4.60 -530.642836 2 1 iter: 19 20:48:58 -7.53 -4.63 -530.642744 2 1 Converged after 19 iterations. Dipole moment: (-89.654252, -40.254546, -0.476141) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.769162 Potential: -567.637993 External: +0.000000 XC: -387.789979 Entropy (-ST): -1.764724 Local: +23.898427 -------------------------- Free energy: -531.525106 Extrapolated: -530.642744 Dipole-layer corrected work functions: 5.684257, 7.128828 eV Fermi level: -6.40654 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49709 0.47472 0 339 -6.47639 0.44524 0 340 -6.43431 0.37932 0 341 -6.37952 0.28856 1 338 -6.46976 0.43532 1 339 -6.43302 0.37720 1 340 -6.39063 0.30687 1 341 -6.38397 0.29587 No gap Forces in eV/Ang: 0 O 0.00119 0.00283 -0.31817 1 O -0.00947 -0.00019 0.51612 2 O -0.45746 -0.00451 -0.66192 3 O 0.45638 -0.00427 -0.66512 4 O -0.00518 0.01750 0.00756 5 O 0.02105 -0.02687 0.52670 6 O 0.01512 0.00262 -0.11309 7 O -0.00264 0.00425 -0.06943 8 O -0.08800 -0.01164 0.02912 9 O 0.03093 0.02139 0.01887 10 O -0.00441 -0.00021 0.00069 11 O -0.03535 0.02446 -0.01359 12 O -0.07343 -0.00279 0.00104 13 O -0.03626 -0.03291 -0.00681 14 O 0.00245 -0.00993 -0.34516 15 O -0.00819 0.03680 0.44383 16 O -0.45630 -0.00224 -0.65336 17 O 0.45455 -0.00175 -0.65594 18 O -0.02182 -0.00157 -0.02124 19 O 0.01386 -0.13373 0.48405 20 O -0.05188 -0.02569 -0.02214 21 O 0.06184 -0.03275 0.01404 22 O 0.02857 -0.01725 0.01727 23 O 0.01519 0.00822 0.01174 24 O -0.00391 0.00438 -0.00867 25 O -0.01384 0.00654 0.01712 26 O -0.01798 0.03504 -0.01241 27 O 0.05514 0.06681 -0.00785 28 O 0.00177 -0.01695 -0.31795 29 O -0.00483 -0.00259 0.50774 30 O -0.45701 0.00610 -0.65689 31 O 0.45641 0.00561 -0.65880 32 O 0.02473 0.00300 -0.05507 33 O 0.01410 -0.00340 0.51311 34 O 0.00249 -0.02026 -0.06723 35 O 0.00597 -0.01332 -0.03412 36 O 0.02744 0.00107 0.01665 37 O 0.04343 -0.00886 0.03358 38 O -0.00594 0.01190 -0.02022 39 O -0.01304 -0.02562 -0.01537 40 O 0.00669 0.01603 0.00858 41 O -0.03707 0.02621 0.02523 42 O 0.02854 0.00737 -0.00072 43 O -0.00038 -0.00024 1.43908 44 O 0.00029 0.00146 1.41910 45 O -0.00244 0.00975 1.40747 46 Ru -0.00050 0.00754 1.63673 47 Ru 0.00520 0.02049 -2.41100 48 Ru 0.02906 0.01946 0.01062 49 Ru -0.01701 -0.00596 -0.30177 50 Ru -0.01263 -0.00096 0.04426 51 Ru -0.00432 0.01641 -0.02064 52 Ru -0.03992 0.01723 0.02039 53 Ru 0.02342 -0.02782 -0.01874 54 Ru -0.00031 -0.00332 1.64891 55 Ru 0.00881 0.01351 -2.35868 56 Ru 0.02825 -0.19027 0.31305 57 Ru -0.01414 0.09083 -0.29557 58 Ru -0.00790 0.01165 0.03297 59 Ru -0.00678 0.03137 -0.00310 60 Ru -0.01588 0.00289 0.00955 61 Ru -0.06911 0.05272 -0.05326 62 Ru -0.00000 -0.00460 1.63325 63 Ru 0.00630 -0.04546 -2.40965 64 Ru 0.01267 0.04951 0.07413 65 Ru -0.00965 -0.04232 -0.26824 66 Ru -0.00114 0.01463 -0.01373 67 Ru 0.00231 -0.00836 0.01405 68 Ru -0.01791 -0.00093 0.02663 69 O -0.06916 0.01368 0.02170 70 O 0.01094 0.01958 -0.04749 71 O -0.01402 -0.00237 -0.01622 72 O -0.01701 0.00963 -0.02038 73 Ti 0.03228 -0.04691 -0.04770 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O ORu ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.219598 -0.017914 20.144252 ( 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 0.079687 -0.048732 23.412083 ( 0.0000, 0.0000, 0.0000) 9 O 3.216457 -0.034568 22.778889 ( 0.0000, 0.0000, 0.0000) 10 O 1.270248 1.529096 21.419098 ( 0.0000, 0.0000, 0.0000) 11 O 5.177543 1.523786 21.449985 ( 0.0000, 0.0000, 0.0000) 12 O 0.069086 0.003937 25.795962 ( 0.0000, 0.0000, 0.0000) 13 O 4.493690 1.550723 24.637576 ( 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 3.218636 3.075051 20.162393 ( 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 0.062278 3.095752 23.396679 ( 0.0000, 0.0000, 0.0000) 23 O 3.216882 3.094009 22.620645 ( 0.0000, 0.0000, 0.0000) 24 O 1.257230 4.649595 21.400960 ( 0.0000, 0.0000, 0.0000) 25 O 5.181715 4.652668 21.423021 ( 0.0000, 0.0000, 0.0000) 26 O 0.042067 3.054793 26.055225 ( 0.0000, 0.0000, 0.0000) 27 O 4.517343 4.551118 24.734671 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.211789 6.221154 20.168303 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.063422 6.226289 23.402438 ( 0.0000, 0.0000, 0.0000) 37 O 3.208441 6.204422 22.567531 ( 0.0000, 0.0000, 0.0000) 38 O 1.264221 7.759672 21.409057 ( 0.0000, 0.0000, 0.0000) 39 O 5.181295 7.765078 21.439445 ( 0.0000, 0.0000, 0.0000) 40 O 0.062237 6.147535 25.794980 ( 0.0000, 0.0000, 0.0000) 41 O 4.499845 7.730053 24.736205 ( 0.0000, 0.0000, 0.0000) 42 O 2.045280 7.720693 24.787199 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.029689 -0.016351 21.446045 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.222787 1.476226 21.442071 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.271787 -0.082264 24.911483 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.067691 1.603906 24.767381 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.023971 3.091558 21.424587 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.217467 4.677673 21.396730 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.263147 3.085150 24.484148 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.072306 4.531048 24.818661 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.023956 6.209053 21.457182 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.221492 7.771940 21.459354 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.075759 7.761224 24.721257 ( 0.0000, 0.0000, 0.0000) 69 O 3.373524 6.145984 26.880722 ( 0.0000, 0.0000, 0.0000) 70 O 2.019906 4.550175 24.788944 ( 0.0000, 0.0000, 0.0000) 71 O 3.316513 0.092211 26.593864 ( 0.0000, 0.0000, 0.0000) 72 O 2.037692 1.551677 24.688004 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.290816 6.151102 25.246349 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:50:54 -3.21 +inf -531.160601 3 1 iter: 2 20:51:46 -1.82 -2.26 -581.204567 37 1 iter: 3 20:52:37 -2.04 -1.33 -530.793395 4 1 iter: 4 20:53:29 -2.75 -2.57 -530.677221 3 1 iter: 5 20:54:21 -3.42 -2.86 -530.658594 3 1 iter: 6 20:55:12 -3.77 -3.07 -530.649052 3 1 iter: 7 20:56:04 -4.23 -3.47 -530.646684 2 1 iter: 8 20:56:56 -4.60 -3.60 -530.645981 2 1 iter: 9 20:57:48 -4.89 -3.83 -530.646951 2 1 iter: 10 20:58:39 -5.49 -3.78 -530.645962 2 1 iter: 11 20:59:31 -5.72 -3.88 -530.645826 3 1 iter: 12 21:00:23 -5.77 -4.00 -530.646264 2 1 iter: 13 21:01:15 -5.97 -3.98 -530.645889 2 1 iter: 14 21:02:07 -6.21 -4.11 -530.645725 2 1 iter: 15 21:02:58 -6.54 -4.26 -530.645606 2 1 iter: 16 21:03:50 -6.79 -4.46 -530.645651 2 1 iter: 17 21:04:42 -6.96 -4.47 -530.645320 2 1 iter: 18 21:05:34 -7.29 -4.25 -530.645508 2 1 iter: 19 21:06:25 -7.60 -4.63 -530.645495 2 1 Converged after 19 iterations. Dipole moment: (-89.396414, -40.406274, -0.476546) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.613871 Potential: -567.506418 External: +0.000000 XC: -387.767712 Entropy (-ST): -1.763852 Local: +23.896690 -------------------------- Free energy: -531.527422 Extrapolated: -530.645495 Dipole-layer corrected work functions: 5.683700, 7.129498 eV Fermi level: -6.40660 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49671 0.47412 0 339 -6.47683 0.44579 0 340 -6.43496 0.38029 0 341 -6.37952 0.28847 1 338 -6.46984 0.43536 1 339 -6.43342 0.37777 1 340 -6.39076 0.30700 1 341 -6.38417 0.29611 No gap Forces in eV/Ang: 0 O 0.00114 0.00295 -0.31770 1 O -0.00953 -0.00043 0.51472 2 O -0.45742 -0.00442 -0.66130 3 O 0.45632 -0.00411 -0.66444 4 O -0.00703 0.01522 0.01625 5 O 0.02282 -0.02625 0.52912 6 O 0.01542 0.00397 -0.11398 7 O -0.00306 0.00385 -0.07095 8 O -0.05890 -0.00652 0.01401 9 O 0.02078 0.02275 0.00073 10 O -0.00722 -0.00372 0.00967 11 O -0.02484 0.02239 -0.01021 12 O -0.04935 0.00517 -0.01096 13 O -0.02833 -0.01920 -0.00712 14 O 0.00245 -0.00968 -0.34510 15 O -0.00765 0.03706 0.44313 16 O -0.45616 -0.00213 -0.65269 17 O 0.45452 -0.00171 -0.65520 18 O -0.02045 -0.00156 -0.01793 19 O 0.01324 -0.13019 0.48648 20 O -0.05113 -0.02736 -0.02362 21 O 0.06101 -0.03277 0.01161 22 O 0.01892 -0.02335 0.01053 23 O 0.02087 0.01489 0.01494 24 O -0.00197 0.01394 -0.00705 25 O -0.00801 0.00858 0.01756 26 O -0.00860 0.03052 -0.01950 27 O 0.01165 0.04164 -0.02471 28 O 0.00173 -0.01678 -0.31778 29 O -0.00504 -0.00314 0.50592 30 O -0.45691 0.00593 -0.65624 31 O 0.45620 0.00542 -0.65817 32 O 0.01255 0.01321 -0.02007 33 O 0.01398 -0.00425 0.51227 34 O 0.00284 -0.01970 -0.06849 35 O 0.00582 -0.01271 -0.03477 36 O 0.01917 0.00773 0.00381 37 O 0.04025 0.00058 0.03764 38 O -0.00258 0.01036 -0.01248 39 O -0.01395 -0.02689 -0.01582 40 O 0.00781 0.01982 0.01269 41 O -0.04243 0.01642 0.02783 42 O 0.01003 0.01231 0.00650 43 O -0.00041 0.00011 1.44207 44 O 0.00018 0.00173 1.42200 45 O -0.00239 0.00924 1.41030 46 Ru -0.00052 0.00746 1.63788 47 Ru 0.00524 0.02074 -2.40760 48 Ru 0.02890 0.01910 0.00720 49 Ru -0.01715 -0.00590 -0.29889 50 Ru -0.01827 -0.00059 0.03665 51 Ru -0.00193 0.00263 -0.01179 52 Ru -0.03157 0.01180 -0.00356 53 Ru -0.00160 -0.03096 -0.01586 54 Ru -0.00023 -0.00283 1.65020 55 Ru 0.00865 0.01385 -2.35649 56 Ru 0.02631 -0.18964 0.31017 57 Ru -0.01360 0.08891 -0.29435 58 Ru -0.00954 0.00478 0.01538 59 Ru -0.00984 0.01318 -0.00719 60 Ru -0.00745 0.01322 -0.00592 61 Ru -0.08642 0.05444 -0.03249 62 Ru -0.00002 -0.00501 1.63445 63 Ru 0.00652 -0.04577 -2.40690 64 Ru 0.01284 0.04780 0.06436 65 Ru -0.00963 -0.04132 -0.26717 66 Ru 0.00583 0.01615 -0.00696 67 Ru -0.01064 -0.00700 0.02490 68 Ru -0.01206 0.00610 0.02293 69 O -0.08626 -0.01109 -0.01785 70 O 0.03995 0.02281 -0.05830 71 O -0.02345 -0.00001 -0.00062 72 O 0.00325 0.00029 -0.01293 73 Ti 0.02610 -0.02572 -0.01279 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O ORu ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.219465 -0.017572 20.141274 ( 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 0.062214 -0.045095 23.416258 ( 0.0000, 0.0000, 0.0000) 9 O 3.223305 -0.033638 22.778910 ( 0.0000, 0.0000, 0.0000) 10 O 1.268954 1.530281 21.418045 ( 0.0000, 0.0000, 0.0000) 11 O 5.174608 1.526252 21.440448 ( 0.0000, 0.0000, 0.0000) 12 O 0.059054 0.006920 25.801170 ( 0.0000, 0.0000, 0.0000) 13 O 4.487394 1.555123 24.646032 ( 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 3.214312 3.075315 20.160988 ( 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 0.059786 3.096757 23.397698 ( 0.0000, 0.0000, 0.0000) 23 O 3.215898 3.092294 22.617819 ( 0.0000, 0.0000, 0.0000) 24 O 1.255173 4.648517 21.402792 ( 0.0000, 0.0000, 0.0000) 25 O 5.179530 4.652915 21.421193 ( 0.0000, 0.0000, 0.0000) 26 O 0.050480 3.061494 26.060637 ( 0.0000, 0.0000, 0.0000) 27 O 4.524045 4.552944 24.739119 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.211961 6.219116 20.162588 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.060324 6.231692 23.403777 ( 0.0000, 0.0000, 0.0000) 37 O 3.207756 6.204183 22.565523 ( 0.0000, 0.0000, 0.0000) 38 O 1.263982 7.761926 21.408809 ( 0.0000, 0.0000, 0.0000) 39 O 5.181941 7.765952 21.436839 ( 0.0000, 0.0000, 0.0000) 40 O 0.063911 6.149946 25.793472 ( 0.0000, 0.0000, 0.0000) 41 O 4.493599 7.735864 24.745163 ( 0.0000, 0.0000, 0.0000) 42 O 2.044048 7.726120 24.780916 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.028552 -0.014901 21.447890 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.221873 1.477266 21.439536 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.264846 -0.078674 24.916799 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.064336 1.610117 24.773331 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.022132 3.092358 21.425759 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.215733 4.678250 21.394639 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.261120 3.086514 24.483970 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.074472 4.535114 24.814063 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.022999 6.210186 21.456417 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.223649 7.773230 21.456755 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.069869 7.764984 24.723420 ( 0.0000, 0.0000, 0.0000) 69 O 3.339466 6.129102 26.868270 ( 0.0000, 0.0000, 0.0000) 70 O 2.010625 4.555086 24.763556 ( 0.0000, 0.0000, 0.0000) 71 O 3.319092 0.099008 26.597395 ( 0.0000, 0.0000, 0.0000) 72 O 2.029690 1.553038 24.678136 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.287958 6.142360 25.231215 ( 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 21:08:21 -2.02 +inf -530.734467 3 1 iter: 2 21:09:13 -2.39 -2.68 -538.466057 3 1 iter: 3 21:10:05 -2.69 -1.63 -530.666638 4 1 iter: 4 21:10:57 -3.35 -3.03 -530.658855 3 1 iter: 5 21:11:49 -3.91 -3.14 -530.654536 3 1 iter: 6 21:12:40 -4.24 -3.23 -530.652186 3 1 iter: 7 21:13:32 -4.35 -3.19 -530.648862 2 1 iter: 8 21:14:24 -4.61 -3.42 -530.653325 3 1 iter: 9 21:15:16 -5.05 -3.34 -530.650390 2 1 iter: 10 21:16:08 -5.04 -3.59 -530.651672 2 1 iter: 11 21:16:59 -4.90 -3.53 -530.650276 2 1 iter: 12 21:17:51 -5.11 -3.81 -530.650191 2 1 iter: 13 21:18:43 -5.57 -4.04 -530.650517 3 1 iter: 14 21:19:34 -5.91 -4.03 -530.650586 2 1 iter: 15 21:20:26 -6.22 -3.94 -530.650043 2 1 iter: 16 21:21:18 -6.28 -4.00 -530.651024 2 1 iter: 17 21:22:10 -6.40 -3.83 -530.650109 2 1 iter: 18 21:23:02 -6.47 -4.12 -530.650218 2 1 iter: 19 21:23:54 -6.63 -4.41 -530.650179 2 1 iter: 20 21:24:46 -6.72 -4.30 -530.650134 2 1 iter: 21 21:25:38 -6.75 -4.31 -530.650276 2 1 iter: 22 21:26:29 -6.83 -4.67 -530.650494 2 1 iter: 23 21:27:21 -7.27 -4.43 -530.650223 2 1 iter: 24 21:28:13 -7.71 -4.56 -530.650337 2 1 Converged after 24 iterations. Dipole moment: (-88.232167, -41.608240, -0.477185) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.403906 Potential: -567.332460 External: +0.000000 XC: -387.733902 Entropy (-ST): -1.758910 Local: +23.891575 -------------------------- Free energy: -531.529792 Extrapolated: -530.650337 Dipole-layer corrected work functions: 5.683548, 7.131285 eV Fermi level: -6.40742 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49595 0.47195 0 339 -6.48080 0.45042 0 340 -6.43705 0.38236 0 341 -6.38081 0.28925 1 338 -6.46979 0.43405 1 339 -6.43496 0.37895 1 340 -6.39177 0.30731 1 341 -6.38520 0.29646 No gap Forces in eV/Ang: 0 O 0.00097 0.00300 -0.31663 1 O -0.00936 -0.00068 0.51010 2 O -0.45651 -0.00474 -0.66152 3 O 0.45532 -0.00420 -0.66440 4 O -0.01211 0.01690 0.05310 5 O 0.03119 -0.02708 0.53230 6 O 0.01702 0.00748 -0.11341 7 O -0.00553 0.00287 -0.07317 8 O 0.01479 -0.01914 -0.03014 9 O -0.01199 0.03106 -0.04047 10 O -0.01393 -0.01020 0.03634 11 O 0.02260 0.03308 0.02266 12 O 0.03044 0.03495 -0.04940 13 O 0.02329 -0.01040 -0.00825 14 O 0.00261 -0.00915 -0.34500 15 O -0.00550 0.03671 0.43836 16 O -0.45491 -0.00171 -0.65289 17 O 0.45354 -0.00158 -0.65520 18 O -0.01008 -0.00191 -0.01562 19 O 0.01359 -0.11893 0.48699 20 O -0.04857 -0.03140 -0.02511 21 O 0.05755 -0.03382 0.00666 22 O 0.01261 -0.04721 -0.01821 23 O 0.03436 0.04809 0.03160 24 O 0.00391 0.04594 -0.00185 25 O 0.01252 0.01246 0.02005 26 O -0.00940 0.02182 -0.05419 27 O -0.11358 -0.02671 -0.08480 28 O 0.00150 -0.01577 -0.31846 29 O -0.00521 -0.00367 0.49927 30 O -0.45588 0.00598 -0.65639 31 O 0.45477 0.00534 -0.65830 32 O -0.01215 0.05432 0.08670 33 O 0.01467 -0.00487 0.50977 34 O 0.00559 -0.01924 -0.06933 35 O 0.00352 -0.01107 -0.03648 36 O 0.01289 -0.00906 -0.02124 37 O 0.04560 0.02523 0.04976 38 O 0.00769 0.00194 0.00686 39 O -0.02279 -0.03139 -0.01168 40 O 0.00030 0.03682 0.02600 41 O -0.05113 -0.06519 0.00267 42 O -0.04644 0.01729 0.03535 43 O -0.00050 0.00130 1.44101 44 O 0.00002 0.00106 1.42113 45 O -0.00246 0.00936 1.40970 46 Ru -0.00049 0.00719 1.63541 47 Ru 0.00516 0.02034 -2.40810 48 Ru 0.02746 0.01823 -0.01401 49 Ru -0.01743 -0.00906 -0.28914 50 Ru -0.04152 -0.00078 0.01479 51 Ru 0.00466 -0.02101 0.00327 52 Ru 0.01727 -0.00694 -0.05366 53 Ru -0.07271 -0.03866 -0.01449 54 Ru 0.00011 -0.00292 1.64792 55 Ru 0.00787 0.01494 -2.35753 56 Ru 0.01782 -0.18942 0.29998 57 Ru -0.01182 0.08312 -0.28970 58 Ru -0.00739 -0.01247 -0.02757 59 Ru -0.01191 -0.03246 -0.00760 60 Ru -0.02529 0.05031 -0.05729 61 Ru -0.12987 0.07225 0.01102 62 Ru -0.00002 -0.00467 1.63227 63 Ru 0.00711 -0.04577 -2.40965 64 Ru 0.01410 0.04356 0.03435 65 Ru -0.01100 -0.03586 -0.26160 66 Ru 0.01950 0.01433 -0.00108 67 Ru -0.03275 -0.00711 0.04893 68 Ru -0.00827 0.02585 0.02746 69 O -0.07834 -0.04731 -0.06693 70 O 0.16074 0.04726 -0.01991 71 O -0.05421 -0.00088 0.00486 72 O 0.08182 -0.00116 0.00807 73 Ti 0.00407 0.00859 0.00410 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru O O O ORu ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.219232 -0.017388 20.142161 ( 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 0.063853 -0.045359 23.415748 ( 0.0000, 0.0000, 0.0000) 9 O 3.222597 -0.033270 22.778589 ( 0.0000, 0.0000, 0.0000) 10 O 1.269073 1.529972 21.418460 ( 0.0000, 0.0000, 0.0000) 11 O 5.174965 1.526233 21.441397 ( 0.0000, 0.0000, 0.0000) 12 O 0.060395 0.007406 25.799966 ( 0.0000, 0.0000, 0.0000) 13 O 4.488246 1.554632 24.645388 ( 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 3.214629 3.075152 20.160771 ( 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 0.059979 3.095971 23.397399 ( 0.0000, 0.0000, 0.0000) 23 O 3.216473 3.092863 22.618336 ( 0.0000, 0.0000, 0.0000) 24 O 1.255324 4.649155 21.402640 ( 0.0000, 0.0000, 0.0000) 25 O 5.179739 4.653104 21.421402 ( 0.0000, 0.0000, 0.0000) 26 O 0.050228 3.061222 26.060345 ( 0.0000, 0.0000, 0.0000) 27 O 4.522620 4.552375 24.737874 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.211857 6.219951 20.163799 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.060536 6.231399 23.403489 ( 0.0000, 0.0000, 0.0000) 37 O 3.208316 6.204420 22.566452 ( 0.0000, 0.0000, 0.0000) 38 O 1.264019 7.761745 21.408843 ( 0.0000, 0.0000, 0.0000) 39 O 5.181556 7.765425 21.436825 ( 0.0000, 0.0000, 0.0000) 40 O 0.063773 6.150099 25.793755 ( 0.0000, 0.0000, 0.0000) 41 O 4.493389 7.734639 24.744510 ( 0.0000, 0.0000, 0.0000) 42 O 2.043671 7.725993 24.781854 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.028288 -0.015092 21.448137 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.222157 1.476726 21.439618 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.265444 -0.078864 24.916013 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.064041 1.609402 24.772408 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.022181 3.092299 21.425371 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.215651 4.678081 21.394660 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.260650 3.086489 24.483119 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.071985 4.535596 24.814486 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.023334 6.210397 21.456484 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.223036 7.772867 21.457644 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.070090 7.765096 24.723481 ( 0.0000, 0.0000, 0.0000) 69 O 3.340777 6.129598 26.868741 ( 0.0000, 0.0000, 0.0000) 70 O 2.013073 4.555506 24.765118 ( 0.0000, 0.0000, 0.0000) 71 O 3.318406 0.098502 26.596890 ( 0.0000, 0.0000, 0.0000) 72 O 2.031503 1.552875 24.678803 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.288162 6.143219 25.231939 ( 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 21:30:10 -3.78 +inf -530.659710 3 1 iter: 2 21:31:02 -3.42 -3.06 -531.926803 3 1 iter: 3 21:31:54 -3.58 -2.06 -530.656047 3 1 iter: 4 21:32:46 -4.35 -3.24 -530.654171 3 1 iter: 5 21:33:38 -5.03 -3.66 -530.652953 3 1 iter: 6 21:34:30 -5.24 -3.73 -530.651693 2 1 iter: 7 21:35:22 -5.81 -4.08 -530.652023 2 1 iter: 8 21:36:15 -6.00 -4.16 -530.651723 2 1 iter: 9 21:37:06 -6.26 -4.31 -530.651683 2 1 iter: 10 21:37:59 -6.46 -4.26 -530.651772 2 1 iter: 11 21:38:51 -6.43 -4.50 -530.652436 2 1 iter: 12 21:39:43 -6.68 -3.98 -530.651739 2 1 iter: 13 21:40:34 -7.24 -4.52 -530.651850 2 1 iter: 14 21:41:26 -7.62 -4.66 -530.651816 2 1 Converged after 14 iterations. Dipole moment: (-88.256522, -41.635370, -0.477376) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.488325 Potential: -567.405127 External: +0.000000 XC: -387.748999 Entropy (-ST): -1.759641 Local: +23.893805 -------------------------- Free energy: -531.531637 Extrapolated: -530.651816 Dipole-layer corrected work functions: 5.683613, 7.131930 eV Fermi level: -6.40777 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49644 0.47214 0 339 -6.48078 0.44989 0 340 -6.43720 0.38204 0 341 -6.38110 0.28914 1 338 -6.47051 0.43460 1 339 -6.43514 0.37867 1 340 -6.39193 0.30699 1 341 -6.38540 0.29621 No gap Forces in eV/Ang: 0 O 0.00101 0.00320 -0.31757 1 O -0.00920 -0.00041 0.51034 2 O -0.45695 -0.00459 -0.66160 3 O 0.45575 -0.00409 -0.66444 4 O -0.00877 0.00781 0.03570 5 O 0.02891 -0.02686 0.53295 6 O 0.01679 0.00637 -0.11451 7 O -0.00551 0.00262 -0.07450 8 O 0.00656 -0.02321 -0.02557 9 O -0.00690 0.02163 -0.03100 10 O -0.01379 -0.00748 0.03184 11 O 0.01525 0.02945 0.01432 12 O 0.02285 0.02490 -0.03561 13 O 0.01001 -0.00452 -0.01052 14 O 0.00266 -0.00906 -0.34573 15 O -0.00574 0.03688 0.43780 16 O -0.45533 -0.00176 -0.65301 17 O 0.45396 -0.00160 -0.65530 18 O -0.01244 -0.00260 -0.00971 19 O 0.01366 -0.11924 0.48404 20 O -0.04935 -0.03013 -0.02494 21 O 0.05828 -0.03283 0.00706 22 O 0.01015 -0.03246 -0.00952 23 O 0.02927 0.03443 0.00587 24 O 0.00447 0.03246 -0.00295 25 O 0.01338 0.00919 0.01837 26 O -0.00693 0.02214 -0.06904 27 O -0.09488 -0.01278 -0.07189 28 O 0.00147 -0.01580 -0.31930 29 O -0.00520 -0.00336 0.49950 30 O -0.45633 0.00585 -0.65650 31 O 0.45531 0.00524 -0.65835 32 O -0.01069 0.03938 0.06297 33 O 0.01577 -0.00443 0.50883 34 O 0.00487 -0.01868 -0.06922 35 O 0.00416 -0.01113 -0.03651 36 O 0.01168 -0.00633 -0.01209 37 O 0.04216 0.01525 0.04354 38 O 0.00326 0.00420 0.00871 39 O -0.02284 -0.02464 -0.00816 40 O -0.00400 0.03737 0.02576 41 O -0.03661 -0.04141 0.00411 42 O -0.03911 0.02172 0.02859 43 O -0.00049 0.00080 1.44055 44 O 0.00000 0.00124 1.42088 45 O -0.00233 0.00936 1.40926 46 Ru -0.00047 0.00726 1.63569 47 Ru 0.00514 0.02054 -2.40881 48 Ru 0.02765 0.01805 -0.00589 49 Ru -0.01700 -0.00944 -0.29172 50 Ru -0.03478 -0.00325 0.00369 51 Ru -0.00191 0.00904 0.00417 52 Ru 0.01247 -0.01318 -0.03816 53 Ru -0.03998 -0.00973 -0.00969 54 Ru 0.00004 -0.00280 1.64836 55 Ru 0.00777 0.01455 -2.35855 56 Ru 0.01820 -0.18879 0.29748 57 Ru -0.01209 0.08380 -0.29224 58 Ru 0.00097 -0.00514 -0.01816 59 Ru -0.00428 -0.01690 -0.00332 60 Ru -0.01084 0.03168 -0.03352 61 Ru -0.04560 0.04597 -0.00181 62 Ru 0.00002 -0.00483 1.63264 63 Ru 0.00692 -0.04599 -2.41024 64 Ru 0.01412 0.04431 0.04523 65 Ru -0.01134 -0.03592 -0.26319 66 Ru 0.00699 0.00711 -0.00529 67 Ru -0.02017 -0.00191 0.03528 68 Ru -0.00905 0.01076 0.01865 69 O -0.08325 -0.05305 -0.04898 70 O 0.07744 0.04630 -0.02111 71 O -0.05121 -0.00232 0.00362 72 O 0.05247 0.00050 0.00398 73 Ti -0.00548 0.00749 0.00058 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru OO O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.218262 -0.017042 20.143415 ( 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 0.060017 -0.044373 23.415990 ( 0.0000, 0.0000, 0.0000) 9 O 3.223987 -0.031628 22.777449 ( 0.0000, 0.0000, 0.0000) 10 O 1.268622 1.529690 21.419459 ( 0.0000, 0.0000, 0.0000) 11 O 5.174822 1.527772 21.439366 ( 0.0000, 0.0000, 0.0000) 12 O 0.060085 0.011056 25.798587 ( 0.0000, 0.0000, 0.0000) 13 O 4.487515 1.555951 24.648149 ( 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 3.213281 3.074696 20.159334 ( 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 0.058873 3.094038 23.396848 ( 0.0000, 0.0000, 0.0000) 23 O 3.218271 3.093764 22.617437 ( 0.0000, 0.0000, 0.0000) 24 O 1.254758 4.650748 21.403071 ( 0.0000, 0.0000, 0.0000) 25 O 5.179443 4.653908 21.421269 ( 0.0000, 0.0000, 0.0000) 26 O 0.055059 3.064487 26.061628 ( 0.0000, 0.0000, 0.0000) 27 O 4.519957 4.551438 24.735512 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.211263 6.221737 20.165113 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.059093 6.233435 23.403277 ( 0.0000, 0.0000, 0.0000) 37 O 3.209883 6.204892 22.568979 ( 0.0000, 0.0000, 0.0000) 38 O 1.263955 7.762407 21.409145 ( 0.0000, 0.0000, 0.0000) 39 O 5.180233 7.764221 21.435367 ( 0.0000, 0.0000, 0.0000) 40 O 0.064030 6.152336 25.794093 ( 0.0000, 0.0000, 0.0000) 41 O 4.489408 7.733873 24.747096 ( 0.0000, 0.0000, 0.0000) 42 O 2.041240 7.729162 24.781762 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.026551 -0.014965 21.449484 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.222397 1.476327 21.438465 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.263884 -0.077797 24.916223 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.061507 1.611585 24.773058 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.021572 3.092497 21.424544 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214607 4.677808 21.393605 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.258150 3.087393 24.479864 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.066572 4.539083 24.813372 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.023451 6.211531 21.455980 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.222260 7.772517 21.459285 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.067567 7.767535 24.724630 ( 0.0000, 0.0000, 0.0000) 69 O 3.324867 6.120602 26.862749 ( 0.0000, 0.0000, 0.0000) 70 O 2.015047 4.559091 24.756259 ( 0.0000, 0.0000, 0.0000) 71 O 3.317147 0.100667 26.597295 ( 0.0000, 0.0000, 0.0000) 72 O 2.032995 1.552896 24.675316 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.286397 6.141417 25.225407 ( 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 21:43:22 -2.70 +inf -530.674151 3 1 iter: 2 21:44:14 -3.07 -2.99 -532.203736 3 1 iter: 3 21:45:06 -3.38 -1.97 -530.659283 3 1 iter: 4 21:45:58 -3.88 -3.32 -530.658313 3 1 iter: 5 21:46:50 -4.52 -3.42 -530.656129 3 1 iter: 6 21:47:42 -4.90 -3.58 -530.655298 2 1 iter: 7 21:48:34 -5.05 -3.60 -530.654545 2 1 iter: 8 21:49:26 -5.27 -3.71 -530.657679 2 1 iter: 9 21:50:18 -5.47 -3.51 -530.654972 2 1 iter: 10 21:51:10 -5.54 -3.79 -530.655863 3 1 iter: 11 21:52:02 -5.79 -3.92 -530.655191 3 1 iter: 12 21:52:54 -5.79 -3.92 -530.655470 3 1 iter: 13 21:53:46 -6.05 -4.22 -530.655281 2 1 iter: 14 21:54:38 -6.31 -4.41 -530.655759 2 1 iter: 15 21:55:29 -6.75 -4.02 -530.655356 2 1 iter: 16 21:56:21 -6.97 -4.44 -530.655460 2 1 iter: 17 21:57:13 -6.96 -4.39 -530.655269 2 1 iter: 18 21:58:05 -6.92 -4.31 -530.655397 2 1 iter: 19 21:58:57 -6.92 -4.53 -530.655243 2 1 iter: 20 21:59:49 -7.32 -4.60 -530.655371 2 1 iter: 21 22:00:41 -7.31 -4.66 -530.655246 2 1 iter: 22 22:01:33 -7.32 -4.71 -530.655229 2 1 iter: 23 22:02:25 -7.64 -4.62 -530.655227 2 1 Converged after 23 iterations. Dipole moment: (-87.740067, -42.325621, -0.477962) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.649322 Potential: -567.542386 External: +0.000000 XC: -387.780652 Entropy (-ST): -1.759208 Local: +23.898093 -------------------------- Free energy: -531.534831 Extrapolated: -530.655227 Dipole-layer corrected work functions: 5.683881, 7.133978 eV Fermi level: -6.40893 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49778 0.47239 0 339 -6.48244 0.45062 0 340 -6.43837 0.38205 0 341 -6.38213 0.28894 1 338 -6.47236 0.43565 1 339 -6.43634 0.37874 1 340 -6.39302 0.30687 1 341 -6.38608 0.29542 No gap Forces in eV/Ang: 0 O 0.00128 0.00376 -0.31632 1 O -0.00860 0.00015 0.51182 2 O -0.45704 -0.00449 -0.66177 3 O 0.45578 -0.00404 -0.66436 4 O -0.00326 -0.00994 0.01064 5 O 0.02785 -0.02704 0.53931 6 O 0.01563 0.00518 -0.11369 7 O -0.00557 0.00072 -0.07605 8 O 0.00619 -0.02097 -0.02138 9 O -0.00824 0.00704 -0.01671 10 O -0.01999 -0.00818 0.03023 11 O 0.01319 0.02069 0.02024 12 O 0.01717 0.00697 -0.00770 13 O -0.00906 0.00888 -0.02378 14 O 0.00269 -0.00853 -0.34570 15 O -0.00517 0.03669 0.43667 16 O -0.45524 -0.00181 -0.65333 17 O 0.45402 -0.00165 -0.65544 18 O -0.00847 0.00359 0.00412 19 O 0.01362 -0.11488 0.47922 20 O -0.04979 -0.02898 -0.02345 21 O 0.05796 -0.03130 0.00687 22 O -0.00557 0.00047 -0.00517 23 O 0.01733 0.01793 -0.03312 24 O 0.00575 0.00911 -0.00211 25 O 0.01698 0.00188 0.01434 26 O -0.02282 0.02060 -0.09678 27 O -0.06946 -0.00114 -0.05369 28 O 0.00121 -0.01549 -0.31909 29 O -0.00496 -0.00294 0.50108 30 O -0.45644 0.00581 -0.65659 31 O 0.45551 0.00521 -0.65836 32 O -0.00896 0.01453 0.03560 33 O 0.01803 -0.00318 0.50720 34 O 0.00411 -0.01843 -0.06938 35 O 0.00465 -0.01063 -0.03729 36 O 0.00142 -0.00739 0.00594 37 O 0.03083 -0.00467 0.01395 38 O -0.00123 0.00818 0.01743 39 O -0.02267 -0.00877 0.00383 40 O -0.01896 0.04176 0.02759 41 O 0.00195 -0.02775 -0.00858 42 O -0.03618 0.02074 0.01663 43 O -0.00052 0.00037 1.43961 44 O -0.00013 0.00085 1.41994 45 O -0.00214 0.00968 1.40838 46 Ru -0.00032 0.00762 1.63580 47 Ru 0.00511 0.02070 -2.40939 48 Ru 0.02512 0.01802 0.00042 49 Ru -0.01584 -0.01436 -0.29009 50 Ru -0.01055 0.00173 -0.01927 51 Ru -0.01605 0.02520 0.01437 52 Ru -0.00875 -0.01574 -0.01747 53 Ru -0.00923 0.02414 -0.01517 54 Ru -0.00006 -0.00289 1.64872 55 Ru 0.00709 0.01370 -2.35908 56 Ru 0.01672 -0.18904 0.28704 57 Ru -0.01199 0.08295 -0.29414 58 Ru 0.00909 0.00221 -0.00568 59 Ru 0.01676 0.02165 0.02481 60 Ru 0.01870 0.01331 -0.01096 61 Ru 0.05752 0.01523 -0.01480 62 Ru 0.00007 -0.00501 1.63327 63 Ru 0.00656 -0.04584 -2.41002 64 Ru 0.01389 0.04958 0.05205 65 Ru -0.01161 -0.03201 -0.26103 66 Ru -0.00773 -0.00663 -0.00382 67 Ru -0.01619 0.00009 0.01491 68 Ru 0.00975 -0.01128 -0.00329 69 O -0.01766 -0.00310 -0.05418 70 O -0.08003 0.00231 0.01958 71 O -0.05843 -0.00517 -0.01143 72 O -0.01091 -0.00080 0.02261 73 Ti -0.02860 0.00642 0.00497 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru OO O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.217882 -0.017113 20.144764 ( 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 0.061111 -0.045882 23.414954 ( 0.0000, 0.0000, 0.0000) 9 O 3.223468 -0.030926 22.776986 ( 0.0000, 0.0000, 0.0000) 10 O 1.268007 1.529461 21.420689 ( 0.0000, 0.0000, 0.0000) 11 O 5.175277 1.528970 21.441107 ( 0.0000, 0.0000, 0.0000) 12 O 0.061128 0.011262 25.797012 ( 0.0000, 0.0000, 0.0000) 13 O 4.487667 1.555377 24.646741 ( 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 3.213160 3.074699 20.159036 ( 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 0.059525 3.093169 23.396731 ( 0.0000, 0.0000, 0.0000) 23 O 3.219850 3.095040 22.616995 ( 0.0000, 0.0000, 0.0000) 24 O 1.255136 4.651720 21.402460 ( 0.0000, 0.0000, 0.0000) 25 O 5.180021 4.654171 21.422677 ( 0.0000, 0.0000, 0.0000) 26 O 0.054036 3.065397 26.057754 ( 0.0000, 0.0000, 0.0000) 27 O 4.516207 4.552441 24.732269 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.211116 6.223062 20.166832 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.059819 6.232372 23.403277 ( 0.0000, 0.0000, 0.0000) 37 O 3.211854 6.204808 22.571347 ( 0.0000, 0.0000, 0.0000) 38 O 1.263913 7.762513 21.409398 ( 0.0000, 0.0000, 0.0000) 39 O 5.178882 7.763178 21.435342 ( 0.0000, 0.0000, 0.0000) 40 O 0.063543 6.153731 25.795434 ( 0.0000, 0.0000, 0.0000) 41 O 4.489172 7.732571 24.746056 ( 0.0000, 0.0000, 0.0000) 42 O 2.040461 7.729518 24.783451 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.025461 -0.015140 21.449561 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.222000 1.477267 21.438625 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.264432 -0.078387 24.914840 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.061366 1.610913 24.772045 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.021861 3.092420 21.424502 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214978 4.678142 21.394137 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.258472 3.088284 24.478774 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.065460 4.540691 24.812829 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.023286 6.211550 21.455418 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.221364 7.772256 21.460909 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.068167 7.767124 24.724995 ( 0.0000, 0.0000, 0.0000) 69 O 3.325781 6.121394 26.862238 ( 0.0000, 0.0000, 0.0000) 70 O 2.016296 4.558267 24.759009 ( 0.0000, 0.0000, 0.0000) 71 O 3.314570 0.099689 26.596598 ( 0.0000, 0.0000, 0.0000) 72 O 2.034369 1.552789 24.676410 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.286320 6.142040 25.226340 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:04:21 -3.35 +inf -531.019105 3 1 iter: 2 22:05:13 -1.96 -2.33 -568.107752 35 1 iter: 3 22:06:04 -2.18 -1.38 -530.837390 4 1 iter: 4 22:06:56 -2.79 -2.49 -530.688361 4 1 iter: 5 22:07:49 -3.56 -2.88 -530.662765 3 1 iter: 6 22:08:40 -3.92 -3.27 -530.658483 3 1 iter: 7 22:09:32 -4.47 -3.69 -530.656863 2 1 iter: 8 22:10:24 -4.89 -3.70 -530.656124 2 1 iter: 9 22:11:16 -5.16 -3.72 -530.656499 2 1 iter: 10 22:12:08 -5.57 -3.97 -530.656248 2 1 iter: 11 22:12:59 -5.86 -4.05 -530.656008 3 1 iter: 12 22:13:51 -6.14 -4.03 -530.655880 2 1 iter: 13 22:14:43 -6.06 -4.12 -530.656776 2 1 iter: 14 22:15:35 -6.41 -3.81 -530.656183 2 1 iter: 15 22:16:27 -6.55 -4.06 -530.655870 2 1 iter: 16 22:17:19 -6.71 -4.43 -530.656022 2 1 iter: 17 22:18:11 -7.16 -4.28 -530.655817 2 1 iter: 18 22:19:03 -7.32 -4.59 -530.655797 2 1 iter: 19 22:19:55 -7.53 -4.70 -530.655869 2 1 Converged after 19 iterations. Dipole moment: (-87.755296, -42.183136, -0.477530) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +401.912087 Potential: -567.750960 External: +0.000000 XC: -387.835083 Entropy (-ST): -1.760412 Local: +23.898293 -------------------------- Free energy: -531.536075 Extrapolated: -530.655869 Dipole-layer corrected work functions: 5.683189, 7.131974 eV Fermi level: -6.40758 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49666 0.47270 0 339 -6.47954 0.44834 0 340 -6.43703 0.38206 0 341 -6.38053 0.28851 1 338 -6.47198 0.43710 1 339 -6.43499 0.37874 1 340 -6.39158 0.30673 1 341 -6.38445 0.29495 No gap Forces in eV/Ang: 0 O 0.00131 0.00375 -0.31625 1 O -0.00856 0.00029 0.51237 2 O -0.45754 -0.00438 -0.66150 3 O 0.45630 -0.00400 -0.66403 4 O -0.00148 -0.00459 0.00219 5 O 0.02268 -0.02533 0.54231 6 O 0.01506 0.00343 -0.11258 7 O -0.00527 -0.00010 -0.07592 8 O -0.00183 -0.01450 -0.01704 9 O -0.00468 0.00229 -0.00624 10 O -0.01806 -0.00386 0.02213 11 O -0.00445 0.00388 0.00092 12 O 0.00249 0.00492 0.00548 13 O -0.00390 0.01197 -0.01955 14 O 0.00243 -0.00793 -0.34525 15 O -0.00526 0.03652 0.43652 16 O -0.45575 -0.00181 -0.65317 17 O 0.45464 -0.00163 -0.65523 18 O -0.00858 0.00894 0.01040 19 O 0.01382 -0.11437 0.48101 20 O -0.05085 -0.02697 -0.02019 21 O 0.05889 -0.02952 0.00866 22 O -0.00576 0.01650 -0.00133 23 O -0.00067 0.00615 -0.03578 24 O 0.01041 -0.00480 0.00052 25 O 0.01644 -0.00260 0.00547 26 O -0.03150 0.01369 -0.07855 27 O 0.01064 0.00696 -0.02616 28 O 0.00112 -0.01567 -0.31876 29 O -0.00498 -0.00274 0.50179 30 O -0.45701 0.00568 -0.65636 31 O 0.45619 0.00514 -0.65808 32 O -0.00442 -0.00136 0.01071 33 O 0.01648 -0.00275 0.50680 34 O 0.00338 -0.01797 -0.06815 35 O 0.00534 -0.01081 -0.03675 36 O 0.00296 0.00131 0.01467 37 O 0.01099 0.00006 0.00269 38 O -0.01207 0.00382 0.01771 39 O -0.01106 0.00059 0.00832 40 O -0.02460 0.03304 0.01798 41 O 0.01048 -0.00796 -0.00444 42 O -0.02424 0.01072 -0.00216 43 O -0.00061 -0.00035 1.44356 44 O -0.00028 0.00121 1.42392 45 O -0.00191 0.00980 1.41239 46 Ru -0.00030 0.00778 1.63621 47 Ru 0.00530 0.02091 -2.40572 48 Ru 0.02600 0.01673 0.01629 49 Ru -0.01525 -0.01480 -0.29034 50 Ru 0.00039 -0.00667 -0.02160 51 Ru -0.01162 0.01664 0.01308 52 Ru -0.01414 -0.00420 0.01926 53 Ru 0.00933 0.02586 -0.01618 54 Ru -0.00016 -0.00274 1.64931 55 Ru 0.00687 0.01303 -2.35623 56 Ru 0.01651 -0.18742 0.28679 57 Ru -0.01142 0.08193 -0.29480 58 Ru 0.01370 0.01808 0.00430 59 Ru 0.01730 0.03598 0.02198 60 Ru -0.00339 -0.03720 0.00143 61 Ru 0.05886 0.01579 -0.02575 62 Ru 0.00003 -0.00526 1.63393 63 Ru 0.00633 -0.04555 -2.40584 64 Ru 0.01396 0.05126 0.06871 65 Ru -0.01121 -0.03075 -0.26129 66 Ru -0.00434 -0.00106 0.00825 67 Ru -0.01072 -0.00055 -0.00020 68 Ru -0.00411 -0.00898 -0.01002 69 O -0.02002 -0.00928 0.01158 70 O -0.12110 0.01661 0.00256 71 O -0.05716 -0.00554 -0.02363 72 O -0.01889 0.01060 0.00763 73 Ti -0.04207 0.01743 -0.05275 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru OO O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O 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 3.217547 -0.016954 20.145638 ( 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 0.058677 -0.046909 23.414393 ( 0.0000, 0.0000, 0.0000) 9 O 3.224141 -0.030032 22.776170 ( 0.0000, 0.0000, 0.0000) 10 O 1.266830 1.529349 21.422135 ( 0.0000, 0.0000, 0.0000) 11 O 5.175147 1.530645 21.440862 ( 0.0000, 0.0000, 0.0000) 12 O 0.060142 0.011989 25.797088 ( 0.0000, 0.0000, 0.0000) 13 O 4.486747 1.555653 24.646672 ( 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 3.211979 3.074945 20.158746 ( 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 0.059819 3.092795 23.396745 ( 0.0000, 0.0000, 0.0000) 23 O 3.220784 3.096191 22.616060 ( 0.0000, 0.0000, 0.0000) 24 O 1.255337 4.652444 21.402386 ( 0.0000, 0.0000, 0.0000) 25 O 5.180495 4.654426 21.423607 ( 0.0000, 0.0000, 0.0000) 26 O 0.053113 3.067433 26.053112 ( 0.0000, 0.0000, 0.0000) 27 O 4.514133 4.553473 24.729308 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.210953 6.223974 20.167869 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.060400 6.232235 23.403685 ( 0.0000, 0.0000, 0.0000) 37 O 3.213665 6.205009 22.572825 ( 0.0000, 0.0000, 0.0000) 38 O 1.263688 7.763099 21.409918 ( 0.0000, 0.0000, 0.0000) 39 O 5.177734 7.762324 21.435007 ( 0.0000, 0.0000, 0.0000) 40 O 0.063138 6.156208 25.796668 ( 0.0000, 0.0000, 0.0000) 41 O 4.487814 7.731895 24.746783 ( 0.0000, 0.0000, 0.0000) 42 O 2.038957 7.730955 24.783559 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.024138 -0.015131 21.449540 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.221265 1.478481 21.438666 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.263413 -0.078482 24.914635 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.060350 1.611183 24.771795 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.021987 3.092704 21.424621 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.215217 4.678887 21.394625 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.258320 3.089063 24.478000 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.065339 4.543534 24.811096 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.023115 6.211758 21.455072 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.220756 7.772344 21.461776 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.067513 7.767524 24.725890 ( 0.0000, 0.0000, 0.0000) 69 O 3.320408 6.119246 26.859523 ( 0.0000, 0.0000, 0.0000) 70 O 2.015119 4.558634 24.758026 ( 0.0000, 0.0000, 0.0000) 71 O 3.311493 0.099877 26.596316 ( 0.0000, 0.0000, 0.0000) 72 O 2.034047 1.553070 24.675746 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.285411 6.141423 25.223554 ( 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 22:21:50 -3.38 +inf -530.682527 3 1 iter: 2 22:22:42 -2.94 -2.83 -534.292860 3 1 iter: 3 22:23:34 -3.10 -1.84 -530.670205 3 1 iter: 4 22:24:26 -3.88 -3.04 -530.662923 3 1 iter: 5 22:25:18 -4.48 -3.36 -530.659160 3 1 iter: 6 22:26:09 -4.70 -3.51 -530.656504 2 1 iter: 7 22:27:01 -5.34 -3.86 -530.656958 2 1 iter: 8 22:27:53 -5.61 -4.01 -530.656565 2 1 iter: 9 22:28:45 -5.80 -4.14 -530.656443 2 1 iter: 10 22:29:37 -6.05 -4.08 -530.656559 2 1 iter: 11 22:30:29 -6.10 -4.30 -530.657907 3 1 iter: 12 22:31:21 -6.32 -3.74 -530.656577 2 1 iter: 13 22:32:13 -6.71 -4.38 -530.656833 2 1 iter: 14 22:33:04 -7.03 -4.18 -530.656726 2 1 iter: 15 22:33:56 -7.36 -4.42 -530.656746 2 1 iter: 16 22:34:48 -7.44 -4.35 -530.656598 2 1 Converged after 16 iterations. Dipole moment: (-87.489061, -42.236370, -0.476494) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.210588 Potential: -567.992679 External: +0.000000 XC: -387.891051 Entropy (-ST): -1.761455 Local: +23.897273 -------------------------- Free energy: -531.537325 Extrapolated: -530.656598 Dipole-layer corrected work functions: 5.683237, 7.128878 eV Fermi level: -6.40606 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49526 0.47287 0 339 -6.47703 0.44689 0 340 -6.43561 0.38223 0 341 -6.37869 0.28800 1 338 -6.47081 0.43764 1 339 -6.43362 0.37898 1 340 -6.38989 0.30644 1 341 -6.38289 0.29489 No gap Forces in eV/Ang: 0 O 0.00131 0.00385 -0.31675 1 O -0.00848 0.00027 0.51227 2 O -0.45726 -0.00451 -0.66108 3 O 0.45600 -0.00416 -0.66347 4 O -0.00139 -0.00038 -0.00883 5 O 0.02033 -0.02453 0.54338 6 O 0.01429 0.00291 -0.11163 7 O -0.00503 -0.00136 -0.07643 8 O 0.00291 -0.00145 -0.00688 9 O -0.00886 -0.00242 0.00838 10 O -0.01158 -0.00157 0.01119 11 O -0.01484 -0.01561 -0.00566 12 O 0.00236 0.00440 -0.00246 13 O -0.00168 0.00974 -0.01578 14 O 0.00213 -0.00736 -0.34557 15 O -0.00468 0.03586 0.43671 16 O -0.45540 -0.00172 -0.65289 17 O 0.45448 -0.00155 -0.65482 18 O -0.00185 0.01639 0.01195 19 O 0.01485 -0.11107 0.48087 20 O -0.05156 -0.02622 -0.01790 21 O 0.05912 -0.02764 0.00828 22 O -0.01239 0.03316 -0.00585 23 O -0.01219 -0.00487 -0.02399 24 O 0.01333 -0.01275 0.00267 25 O 0.00957 -0.00417 -0.00474 26 O -0.03247 0.00199 -0.03615 27 O 0.06619 0.01362 0.00614 28 O 0.00104 -0.01558 -0.31917 29 O -0.00495 -0.00250 0.50158 30 O -0.45678 0.00573 -0.65597 31 O 0.45596 0.00523 -0.65764 32 O -0.00290 -0.01184 -0.01638 33 O 0.01627 -0.00222 0.50499 34 O 0.00298 -0.01744 -0.06787 35 O 0.00579 -0.01059 -0.03673 36 O -0.00491 0.01898 0.01026 37 O -0.01076 0.00520 -0.01072 38 O -0.01563 -0.00102 0.01474 39 O 0.00156 0.01111 0.01131 40 O -0.02653 0.01637 0.00699 41 O 0.01792 0.00227 -0.00602 42 O -0.01101 -0.00461 -0.01682 43 O -0.00067 -0.00089 1.44054 44 O -0.00051 0.00105 1.42145 45 O -0.00170 0.01021 1.41011 46 Ru -0.00027 0.00788 1.63631 47 Ru 0.00539 0.02083 -2.40626 48 Ru 0.02650 0.01644 0.02589 49 Ru -0.01501 -0.01557 -0.29217 50 Ru 0.00290 -0.01026 -0.01872 51 Ru -0.00900 0.00583 0.00371 52 Ru -0.01538 0.00427 0.00990 53 Ru 0.01790 0.00722 -0.03414 54 Ru -0.00019 -0.00298 1.64949 55 Ru 0.00640 0.01263 -2.35672 56 Ru 0.01533 -0.18589 0.28530 57 Ru -0.01070 0.08013 -0.29660 58 Ru 0.01284 0.02172 0.00703 59 Ru 0.01892 0.03626 0.00952 60 Ru -0.02777 -0.05430 0.00356 61 Ru 0.02298 0.02522 -0.03374 62 Ru -0.00003 -0.00508 1.63430 63 Ru 0.00621 -0.04496 -2.40613 64 Ru 0.01382 0.05281 0.07701 65 Ru -0.01090 -0.02941 -0.26313 66 Ru 0.00005 0.00426 0.01369 67 Ru -0.01233 -0.00079 -0.00935 68 Ru -0.01706 0.00230 -0.01509 69 O 0.00263 -0.00455 0.02011 70 O -0.11296 0.01422 -0.00406 71 O -0.05814 -0.00461 -0.01716 72 O -0.02762 0.01174 0.00734 73 Ti -0.03934 0.02279 -0.05326 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru OO O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.217439 -0.016645 20.145876 ( 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 0.055711 -0.047683 23.414150 ( 0.0000, 0.0000, 0.0000) 9 O 3.224822 -0.029439 22.775631 ( 0.0000, 0.0000, 0.0000) 10 O 1.265612 1.529277 21.423417 ( 0.0000, 0.0000, 0.0000) 11 O 5.174640 1.531756 21.440039 ( 0.0000, 0.0000, 0.0000) 12 O 0.058450 0.012360 25.797724 ( 0.0000, 0.0000, 0.0000) 13 O 4.485593 1.556005 24.646512 ( 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 3.210716 3.075522 20.158820 ( 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 0.059947 3.093313 23.396727 ( 0.0000, 0.0000, 0.0000) 23 O 3.220763 3.096915 22.615294 ( 0.0000, 0.0000, 0.0000) 24 O 1.255679 4.652650 21.402593 ( 0.0000, 0.0000, 0.0000) 25 O 5.180937 4.654512 21.424044 ( 0.0000, 0.0000, 0.0000) 26 O 0.051094 3.069040 26.048700 ( 0.0000, 0.0000, 0.0000) 27 O 4.514367 4.554383 24.727685 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.210902 6.224206 20.167980 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.060987 6.232655 23.404220 ( 0.0000, 0.0000, 0.0000) 37 O 3.214802 6.205437 22.572998 ( 0.0000, 0.0000, 0.0000) 38 O 1.263327 7.763692 21.410524 ( 0.0000, 0.0000, 0.0000) 39 O 5.177182 7.761989 21.434914 ( 0.0000, 0.0000, 0.0000) 40 O 0.062483 6.158527 25.797648 ( 0.0000, 0.0000, 0.0000) 41 O 4.486787 7.731537 24.747813 ( 0.0000, 0.0000, 0.0000) 42 O 2.037641 7.732012 24.782764 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.023139 -0.015173 21.449198 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.220402 1.479701 21.438803 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.261888 -0.078533 24.914602 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.059575 1.611341 24.771120 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.022216 3.093231 21.424906 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.215698 4.680000 21.395148 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.257893 3.089240 24.478075 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.066140 4.546307 24.808933 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.023071 6.211951 21.455131 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.220320 7.772644 21.461809 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.066438 7.767951 24.726630 ( 0.0000, 0.0000, 0.0000) 69 O 3.315622 6.117408 26.857108 ( 0.0000, 0.0000, 0.0000) 70 O 2.012155 4.559669 24.756199 ( 0.0000, 0.0000, 0.0000) 71 O 3.308190 0.100241 26.596172 ( 0.0000, 0.0000, 0.0000) 72 O 2.032558 1.553627 24.675228 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.284426 6.140815 25.220487 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:36:43 -3.39 +inf -530.664660 3 1 iter: 2 22:37:35 -3.48 -3.10 -531.616649 3 1 iter: 3 22:38:27 -3.66 -2.12 -530.660643 3 1 iter: 4 22:39:19 -4.41 -3.25 -530.659998 3 1 iter: 5 22:40:11 -5.01 -3.60 -530.657827 3 1 iter: 6 22:41:03 -5.23 -3.87 -530.657126 2 1 iter: 7 22:41:55 -5.80 -3.83 -530.657596 2 1 iter: 8 22:42:46 -6.06 -4.12 -530.657327 2 1 iter: 9 22:43:38 -6.17 -4.13 -530.657312 2 1 iter: 10 22:44:29 -6.08 -4.18 -530.657703 2 1 iter: 11 22:45:21 -6.46 -4.35 -530.657726 2 1 iter: 12 22:46:13 -6.79 -4.15 -530.657340 2 1 iter: 13 22:47:05 -7.10 -4.46 -530.657496 2 1 iter: 14 22:47:57 -7.25 -4.57 -530.657579 2 1 iter: 15 22:48:49 -7.56 -4.46 -530.657470 2 1 Converged after 15 iterations. Dipole moment: (-87.158619, -42.275154, -0.476267) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.385722 Potential: -568.128372 External: +0.000000 XC: -387.927219 Entropy (-ST): -1.762210 Local: +23.893504 -------------------------- Free energy: -531.538575 Extrapolated: -530.657470 Dipole-layer corrected work functions: 5.683110, 7.128063 eV Fermi level: -6.40559 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49450 0.47247 0 339 -6.47585 0.44585 0 340 -6.43543 0.38270 0 341 -6.37785 0.28740 1 338 -6.47049 0.43785 1 339 -6.43330 0.37922 1 340 -6.38911 0.30594 1 341 -6.38261 0.29521 No gap Forces in eV/Ang: 0 O 0.00138 0.00383 -0.31637 1 O -0.00865 0.00012 0.51257 2 O -0.45683 -0.00446 -0.66124 3 O 0.45556 -0.00415 -0.66352 4 O -0.00495 0.00290 -0.00492 5 O 0.02061 -0.02450 0.54181 6 O 0.01380 0.00379 -0.11102 7 O -0.00499 -0.00156 -0.07649 8 O 0.01246 0.00502 -0.00798 9 O -0.01548 -0.00191 0.01413 10 O -0.00772 0.00100 0.00519 11 O -0.00953 -0.01670 -0.00062 12 O 0.00840 0.00906 -0.01835 13 O 0.00182 0.00267 -0.01246 14 O 0.00183 -0.00682 -0.34537 15 O -0.00403 0.03571 0.43678 16 O -0.45493 -0.00168 -0.65311 17 O 0.45418 -0.00153 -0.65492 18 O 0.00360 0.01761 0.00893 19 O 0.01652 -0.10839 0.48183 20 O -0.05140 -0.02668 -0.01763 21 O 0.05840 -0.02699 0.00673 22 O -0.01671 0.02468 -0.01386 23 O -0.01052 -0.00163 -0.00311 24 O 0.01479 -0.00367 0.00346 25 O 0.00494 0.00272 -0.00550 26 O -0.02611 -0.00712 -0.00126 27 O 0.03991 0.00545 0.00663 28 O 0.00098 -0.01547 -0.31915 29 O -0.00497 -0.00299 0.50206 30 O -0.45638 0.00566 -0.65616 31 O 0.45548 0.00519 -0.65780 32 O -0.00369 -0.00482 -0.01605 33 O 0.01668 -0.00158 0.50911 34 O 0.00268 -0.01707 -0.06766 35 O 0.00604 -0.01015 -0.03626 36 O -0.01453 0.01838 0.00591 37 O -0.01679 0.01083 0.00279 38 O -0.01118 -0.00278 0.00908 39 O -0.00001 0.00966 0.00789 40 O -0.02103 0.00750 0.00104 41 O 0.00752 0.00598 -0.01015 42 O -0.00898 -0.00889 -0.01906 43 O -0.00068 -0.00105 1.44085 44 O -0.00064 0.00121 1.42191 45 O -0.00160 0.00999 1.41068 46 Ru -0.00023 0.00794 1.63545 47 Ru 0.00540 0.02094 -2.40583 48 Ru 0.02681 0.01680 0.02791 49 Ru -0.01479 -0.01482 -0.29196 50 Ru 0.00351 -0.00391 -0.00677 51 Ru -0.00416 -0.00937 -0.00195 52 Ru -0.01071 0.01020 0.00381 53 Ru 0.00665 -0.00237 -0.03404 54 Ru -0.00014 -0.00284 1.64862 55 Ru 0.00600 0.01251 -2.35677 56 Ru 0.01291 -0.18500 0.28859 57 Ru -0.00989 0.07827 -0.29600 58 Ru 0.00060 0.00716 0.00573 59 Ru 0.01560 0.01017 0.00036 60 Ru -0.03812 -0.02043 0.00038 61 Ru -0.02202 0.02720 -0.01997 62 Ru -0.00008 -0.00525 1.63354 63 Ru 0.00625 -0.04461 -2.40553 64 Ru 0.01348 0.05374 0.07510 65 Ru -0.01033 -0.02943 -0.26313 66 Ru 0.00212 0.00302 0.01050 67 Ru -0.00977 0.00761 -0.01464 68 Ru -0.01672 0.01639 -0.00627 69 O 0.01587 -0.00747 -0.01302 70 O -0.04049 -0.00335 -0.00513 71 O -0.06550 -0.00632 -0.01724 72 O -0.01538 0.00187 0.00751 73 Ti -0.03199 0.00927 -0.02346 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru OO O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.217032 -0.016348 20.146337 ( 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 0.053273 -0.048314 23.413568 ( 0.0000, 0.0000, 0.0000) 9 O 3.225057 -0.028691 22.775274 ( 0.0000, 0.0000, 0.0000) 10 O 1.264221 1.529123 21.425041 ( 0.0000, 0.0000, 0.0000) 11 O 5.174088 1.532674 21.439392 ( 0.0000, 0.0000, 0.0000) 12 O 0.057449 0.013416 25.797523 ( 0.0000, 0.0000, 0.0000) 13 O 4.484494 1.556454 24.646126 ( 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 3.209521 3.076330 20.158926 ( 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 0.059552 3.093976 23.396261 ( 0.0000, 0.0000, 0.0000) 23 O 3.220926 3.097770 22.614312 ( 0.0000, 0.0000, 0.0000) 24 O 1.256364 4.653122 21.402849 ( 0.0000, 0.0000, 0.0000) 25 O 5.181539 4.654843 21.424467 ( 0.0000, 0.0000, 0.0000) 26 O 0.049045 3.070744 26.044064 ( 0.0000, 0.0000, 0.0000) 27 O 4.514130 4.555069 24.725401 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.210638 6.224734 20.168193 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.061081 6.233538 23.404849 ( 0.0000, 0.0000, 0.0000) 37 O 3.215902 6.206114 22.573878 ( 0.0000, 0.0000, 0.0000) 38 O 1.262742 7.764260 21.411409 ( 0.0000, 0.0000, 0.0000) 39 O 5.176255 7.761583 21.434866 ( 0.0000, 0.0000, 0.0000) 40 O 0.061348 6.161353 25.798787 ( 0.0000, 0.0000, 0.0000) 41 O 4.485584 7.730992 24.748574 ( 0.0000, 0.0000, 0.0000) 42 O 2.035781 7.733316 24.781875 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.022035 -0.015290 21.448827 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.219481 1.480756 21.438824 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260115 -0.078432 24.914429 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058883 1.611713 24.769575 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.022443 3.093796 21.425142 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.216469 4.681260 21.395688 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.256585 3.089433 24.477676 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.065636 4.549837 24.806466 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.023010 6.212258 21.455279 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.219499 7.773065 21.461894 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.065006 7.768942 24.727327 ( 0.0000, 0.0000, 0.0000) 69 O 3.310196 6.114763 26.853694 ( 0.0000, 0.0000, 0.0000) 70 O 2.009087 4.560537 24.754349 ( 0.0000, 0.0000, 0.0000) 71 O 3.303064 0.100476 26.595520 ( 0.0000, 0.0000, 0.0000) 72 O 2.031205 1.553967 24.674770 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.282584 6.140471 25.216678 ( 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 22:50:45 -3.22 +inf -530.699280 3 1 iter: 2 22:51:36 -2.81 -2.76 -535.459971 3 1 iter: 3 22:52:29 -2.99 -1.78 -530.685351 3 1 iter: 4 22:53:21 -3.79 -2.86 -530.668040 3 1 iter: 5 22:54:13 -4.38 -3.23 -530.660982 3 1 iter: 6 22:55:04 -4.66 -3.50 -530.658308 2 1 iter: 7 22:55:56 -5.24 -3.93 -530.658514 2 1 iter: 8 22:56:48 -5.53 -4.00 -530.658176 2 1 iter: 9 22:57:40 -5.68 -4.13 -530.657975 2 1 iter: 10 22:58:32 -6.02 -4.06 -530.658075 2 1 iter: 11 22:59:24 -6.14 -4.19 -530.660292 3 1 iter: 12 23:00:16 -6.10 -3.61 -530.658054 3 1 iter: 13 23:01:07 -6.47 -4.33 -530.658361 2 1 iter: 14 23:01:59 -6.77 -4.18 -530.658222 2 1 iter: 15 23:02:51 -7.19 -4.41 -530.658276 2 1 iter: 16 23:03:43 -7.37 -4.30 -530.658092 2 1 iter: 17 23:04:35 -7.30 -4.70 -530.658115 2 1 iter: 18 23:05:27 -7.11 -4.76 -530.658021 2 1 iter: 19 23:06:19 -7.89 -4.96 -530.658060 2 1 Converged after 19 iterations. Dipole moment: (-86.750262, -42.390950, -0.475695) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.646549 Potential: -568.329643 External: +0.000000 XC: -387.980976 Entropy (-ST): -1.762959 Local: +23.887490 -------------------------- Free energy: -531.539540 Extrapolated: -530.658060 Dipole-layer corrected work functions: 5.683306, 7.126523 eV Fermi level: -6.40491 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49361 0.47218 0 339 -6.47479 0.44528 0 340 -6.43506 0.38319 0 341 -6.37672 0.28665 1 338 -6.46994 0.43805 1 339 -6.43248 0.37899 1 340 -6.38787 0.30499 1 341 -6.38194 0.29520 No gap Forces in eV/Ang: 0 O 0.00151 0.00367 -0.31612 1 O -0.00871 -0.00005 0.51336 2 O -0.45704 -0.00444 -0.66144 3 O 0.45579 -0.00419 -0.66362 4 O -0.00759 0.00281 -0.00813 5 O 0.02029 -0.02460 0.54201 6 O 0.01276 0.00400 -0.10979 7 O -0.00445 -0.00122 -0.07630 8 O 0.01478 0.00969 -0.00876 9 O -0.01658 -0.00451 0.01577 10 O -0.00294 0.00714 -0.00503 11 O -0.00710 -0.01639 0.00085 12 O 0.00338 0.00446 -0.02083 13 O -0.00412 0.00298 -0.01073 14 O 0.00173 -0.00622 -0.34481 15 O -0.00341 0.03546 0.43744 16 O -0.45514 -0.00166 -0.65338 17 O 0.45456 -0.00152 -0.65507 18 O 0.00657 0.01492 0.00803 19 O 0.01878 -0.10634 0.48153 20 O -0.05170 -0.02614 -0.01717 21 O 0.05820 -0.02627 0.00535 22 O -0.01581 0.02075 -0.01586 23 O -0.01202 -0.00353 0.00417 24 O 0.01175 -0.00086 0.00668 25 O 0.00001 0.00724 -0.00738 26 O -0.02218 -0.02187 0.01956 27 O 0.02126 0.00482 0.00086 28 O 0.00093 -0.01534 -0.31889 29 O -0.00485 -0.00330 0.50254 30 O -0.45669 0.00562 -0.65638 31 O 0.45574 0.00519 -0.65797 32 O -0.00085 -0.00291 -0.01935 33 O 0.01674 -0.00050 0.51258 34 O 0.00195 -0.01633 -0.06719 35 O 0.00658 -0.00959 -0.03629 36 O -0.02030 0.01107 0.00801 37 O -0.02197 0.01117 0.00484 38 O -0.00906 -0.00178 0.00248 39 O 0.00223 0.01183 0.00535 40 O -0.01427 0.00176 -0.00447 41 O -0.00248 0.01855 -0.00883 42 O -0.00194 -0.01304 -0.02353 43 O -0.00065 -0.00133 1.43969 44 O -0.00070 0.00119 1.42104 45 O -0.00148 0.00988 1.40989 46 Ru -0.00016 0.00798 1.63570 47 Ru 0.00529 0.02113 -2.40645 48 Ru 0.02734 0.01673 0.03122 49 Ru -0.01452 -0.01318 -0.29272 50 Ru 0.00084 -0.00008 -0.00017 51 Ru 0.00103 -0.01175 -0.00383 52 Ru -0.00058 0.00767 -0.01889 53 Ru -0.00369 0.00834 -0.02495 54 Ru -0.00007 -0.00272 1.64898 55 Ru 0.00552 0.01228 -2.35775 56 Ru 0.00947 -0.18313 0.29025 57 Ru -0.00918 0.07637 -0.29636 58 Ru -0.00678 -0.00094 0.00371 59 Ru 0.00891 -0.00993 -0.00915 60 Ru -0.02912 -0.00910 0.00505 61 Ru -0.03732 0.01250 -0.01381 62 Ru -0.00012 -0.00537 1.63406 63 Ru 0.00614 -0.04429 -2.40600 64 Ru 0.01307 0.05450 0.07563 65 Ru -0.00997 -0.03009 -0.26416 66 Ru 0.00235 0.00099 0.00538 67 Ru -0.00264 0.01117 -0.01634 68 Ru -0.01707 0.01599 0.00138 69 O 0.01598 -0.01217 -0.04401 70 O -0.01330 -0.00996 -0.01503 71 O -0.05781 -0.00900 -0.00033 72 O -0.01501 0.00359 0.00208 73 Ti -0.02346 0.00016 0.00259 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru OO O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.216013 -0.015991 20.146653 ( 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 0.048423 -0.048372 23.412665 ( 0.0000, 0.0000, 0.0000) 9 O 3.225621 -0.027488 22.774960 ( 0.0000, 0.0000, 0.0000) 10 O 1.261858 1.529164 21.427414 ( 0.0000, 0.0000, 0.0000) 11 O 5.172980 1.533936 21.437469 ( 0.0000, 0.0000, 0.0000) 12 O 0.055604 0.016038 25.796919 ( 0.0000, 0.0000, 0.0000) 13 O 4.482091 1.558146 24.646409 ( 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 3.207472 3.077866 20.159081 ( 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 0.057828 3.095492 23.395041 ( 0.0000, 0.0000, 0.0000) 23 O 3.221107 3.098817 22.612112 ( 0.0000, 0.0000, 0.0000) 24 O 1.257453 4.653877 21.403657 ( 0.0000, 0.0000, 0.0000) 25 O 5.182287 4.655633 21.424679 ( 0.0000, 0.0000, 0.0000) 26 O 0.047332 3.073726 26.038260 ( 0.0000, 0.0000, 0.0000) 27 O 4.513890 4.555922 24.721895 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.210006 6.225497 20.167970 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.059823 6.235962 23.406115 ( 0.0000, 0.0000, 0.0000) 37 O 3.216964 6.207344 22.575413 ( 0.0000, 0.0000, 0.0000) 38 O 1.261556 7.765311 21.413007 ( 0.0000, 0.0000, 0.0000) 39 O 5.174708 7.761351 21.434586 ( 0.0000, 0.0000, 0.0000) 40 O 0.059300 6.166227 25.800304 ( 0.0000, 0.0000, 0.0000) 41 O 4.482889 7.730979 24.750446 ( 0.0000, 0.0000, 0.0000) 42 O 2.032289 7.735998 24.779436 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.020184 -0.015311 21.448326 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.218058 1.482059 21.438446 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.256669 -0.077681 24.914093 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.057169 1.613933 24.767314 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.022453 3.094705 21.425429 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.217665 4.683014 21.396081 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.253541 3.089674 24.476445 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.063642 4.555919 24.801995 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.022778 6.212919 21.455506 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.218210 7.773996 21.461613 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.061729 7.771490 24.728490 ( 0.0000, 0.0000, 0.0000) 69 O 3.297276 6.107573 26.845139 ( 0.0000, 0.0000, 0.0000) 70 O 2.002947 4.561789 24.748116 ( 0.0000, 0.0000, 0.0000) 71 O 3.293887 0.101512 26.594888 ( 0.0000, 0.0000, 0.0000) 72 O 2.028140 1.554634 24.672800 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.278357 6.139293 25.208495 ( 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 23:08:15 -2.64 +inf -530.753423 3 1 iter: 2 23:09:07 -2.50 -2.66 -539.511968 4 1 iter: 3 23:09:58 -2.69 -1.61 -530.723810 4 1 iter: 4 23:10:50 -3.33 -2.69 -530.670920 3 1 iter: 5 23:11:41 -4.11 -3.21 -530.664408 3 1 iter: 6 23:12:33 -4.76 -3.51 -530.660627 3 1 iter: 7 23:13:25 -5.05 -3.58 -530.658911 3 1 iter: 8 23:14:17 -5.02 -3.52 -530.662608 3 1 iter: 9 23:15:08 -5.49 -3.43 -530.658910 3 1 iter: 10 23:16:00 -5.70 -3.86 -530.659500 3 1 iter: 11 23:16:52 -5.70 -3.74 -530.660381 3 1 iter: 12 23:17:44 -5.77 -3.61 -530.659048 2 1 iter: 13 23:18:36 -5.81 -4.07 -530.658971 2 1 iter: 14 23:19:28 -6.17 -4.16 -530.658958 2 1 iter: 15 23:20:19 -6.47 -4.40 -530.658681 2 1 iter: 16 23:21:12 -6.79 -4.46 -530.658898 2 1 iter: 17 23:22:03 -6.96 -4.42 -530.659434 2 1 iter: 18 23:22:55 -6.94 -3.96 -530.658791 2 1 iter: 19 23:23:47 -7.26 -4.64 -530.658916 2 1 iter: 20 23:24:39 -7.25 -4.47 -530.658718 2 1 iter: 21 23:25:31 -7.14 -4.58 -530.658765 2 1 iter: 22 23:26:23 -7.44 -4.90 -530.658766 2 1 Converged after 22 iterations. Dipole moment: (-85.873471, -42.782799, -0.474786) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +403.101120 Potential: -568.676856 External: +0.000000 XC: -388.077371 Entropy (-ST): -1.762903 Local: +23.875792 -------------------------- Free energy: -531.540218 Extrapolated: -530.658766 Dipole-layer corrected work functions: 5.683846, 7.124306 eV Fermi level: -6.40408 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49217 0.47135 0 339 -6.47405 0.44541 0 340 -6.43460 0.38381 0 341 -6.37544 0.28593 1 338 -6.46915 0.43812 1 339 -6.43115 0.37819 1 340 -6.38603 0.30334 1 341 -6.38081 0.29473 No gap Forces in eV/Ang: 0 O 0.00155 0.00327 -0.31644 1 O -0.00836 -0.00008 0.51292 2 O -0.45728 -0.00442 -0.66235 3 O 0.45603 -0.00429 -0.66432 4 O -0.01018 0.00679 -0.01225 5 O 0.01991 -0.02534 0.53961 6 O 0.01152 0.00463 -0.10817 7 O -0.00403 -0.00082 -0.07690 8 O 0.03401 0.01819 -0.00900 9 O -0.02212 -0.00815 0.01491 10 O 0.01457 0.01295 -0.02619 11 O 0.00230 -0.01952 0.01646 12 O -0.00217 -0.00056 -0.02841 13 O -0.01150 -0.01251 -0.00857 14 O 0.00147 -0.00522 -0.34510 15 O -0.00214 0.03512 0.43697 16 O -0.45541 -0.00165 -0.65446 17 O 0.45509 -0.00156 -0.65591 18 O 0.01966 0.00658 0.00130 19 O 0.02187 -0.10206 0.48148 20 O -0.05171 -0.02588 -0.01676 21 O 0.05738 -0.02496 0.00196 22 O -0.01041 0.01164 -0.01453 23 O -0.01061 -0.00373 0.03402 24 O -0.00091 0.00486 0.00805 25 O -0.00889 0.01041 -0.01243 26 O -0.01433 -0.02642 0.03780 27 O -0.02604 -0.01059 -0.01697 28 O 0.00084 -0.01498 -0.31939 29 O -0.00453 -0.00392 0.50139 30 O -0.45705 0.00560 -0.65738 31 O 0.45600 0.00525 -0.65889 32 O 0.00367 0.00065 -0.01554 33 O 0.01787 0.00118 0.51700 34 O 0.00193 -0.01495 -0.06771 35 O 0.00643 -0.00883 -0.03765 36 O -0.02891 0.00763 -0.00288 37 O -0.03228 0.01085 -0.01043 38 O -0.00315 -0.00398 -0.00715 39 O 0.01048 0.01207 0.00330 40 O -0.00532 -0.03949 -0.00952 41 O -0.00755 0.03295 -0.01582 42 O 0.01673 -0.03502 -0.02505 43 O -0.00054 -0.00156 1.43801 44 O -0.00076 0.00097 1.41972 45 O -0.00135 0.00960 1.40887 46 Ru -0.00005 0.00818 1.63484 47 Ru 0.00496 0.02138 -2.41034 48 Ru 0.02701 0.01696 0.03087 49 Ru -0.01425 -0.01129 -0.29421 50 Ru -0.00697 0.00732 0.00945 51 Ru 0.00062 -0.01154 -0.00466 52 Ru 0.00837 0.00504 -0.03693 53 Ru -0.02402 0.00869 -0.00571 54 Ru 0.00002 -0.00262 1.64822 55 Ru 0.00475 0.01180 -2.36202 56 Ru 0.00506 -0.17917 0.29142 57 Ru -0.00846 0.07301 -0.29648 58 Ru -0.01329 -0.00817 -0.00511 59 Ru -0.00393 -0.02481 -0.01869 60 Ru -0.01688 0.02925 0.00905 61 Ru -0.06273 -0.00009 0.01666 62 Ru -0.00018 -0.00558 1.63356 63 Ru 0.00594 -0.04361 -2.40981 64 Ru 0.01187 0.05535 0.07250 65 Ru -0.00954 -0.03069 -0.26570 66 Ru 0.00637 0.00121 0.00152 67 Ru 0.00031 0.00645 -0.00937 68 Ru -0.01466 0.01910 0.00497 69 O 0.01085 0.01126 0.01142 70 O 0.06851 -0.04353 0.00194 71 O -0.00736 -0.01120 0.01577 72 O -0.00687 0.00126 0.00529 73 Ti -0.00629 -0.00675 -0.01094 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Ru OO O O Ru ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.216242 -0.016244 20.146225 ( 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 0.051740 -0.047836 23.412754 ( 0.0000, 0.0000, 0.0000) 9 O 3.224745 -0.028274 22.775504 ( 0.0000, 0.0000, 0.0000) 10 O 1.263058 1.529292 21.426070 ( 0.0000, 0.0000, 0.0000) 11 O 5.173457 1.532666 21.438556 ( 0.0000, 0.0000, 0.0000) 12 O 0.057091 0.015121 25.796599 ( 0.0000, 0.0000, 0.0000) 13 O 4.483200 1.557570 24.646066 ( 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 3.208832 3.077421 20.159242 ( 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 0.057955 3.095374 23.395157 ( 0.0000, 0.0000, 0.0000) 23 O 3.220790 3.098073 22.613070 ( 0.0000, 0.0000, 0.0000) 24 O 1.257186 4.653455 21.403452 ( 0.0000, 0.0000, 0.0000) 25 O 5.181953 4.655419 21.424245 ( 0.0000, 0.0000, 0.0000) 26 O 0.048150 3.071760 26.041668 ( 0.0000, 0.0000, 0.0000) 27 O 4.514042 4.555179 24.723434 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.210162 6.225032 20.167778 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.059552 6.235297 23.405618 ( 0.0000, 0.0000, 0.0000) 37 O 3.215648 6.206961 22.574640 ( 0.0000, 0.0000, 0.0000) 38 O 1.261851 7.764673 21.412442 ( 0.0000, 0.0000, 0.0000) 39 O 5.175493 7.761855 21.434923 ( 0.0000, 0.0000, 0.0000) 40 O 0.059807 6.163676 25.799419 ( 0.0000, 0.0000, 0.0000) 41 O 4.484388 7.731435 24.749131 ( 0.0000, 0.0000, 0.0000) 42 O 2.033850 7.734404 24.780069 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.021207 -0.015322 21.448367 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.218748 1.481107 21.438563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.258302 -0.077863 24.913889 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058056 1.613458 24.767806 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.022391 3.094306 21.425213 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.217347 4.682125 21.395742 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.254282 3.089291 24.476935 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.063708 4.553013 24.804101 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.022885 6.212622 21.455600 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.218654 7.773703 21.461403 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.062962 7.770753 24.727662 ( 0.0000, 0.0000, 0.0000) 69 O 3.303713 6.110655 26.848754 ( 0.0000, 0.0000, 0.0000) 70 O 2.005439 4.560313 24.751269 ( 0.0000, 0.0000, 0.0000) 71 O 3.297130 0.100813 26.595087 ( 0.0000, 0.0000, 0.0000) 72 O 2.029274 1.554247 24.673809 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.279501 6.140271 25.211778 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:28:19 -3.31 +inf -530.722874 3 1 iter: 2 23:29:11 -2.81 -2.72 -536.363636 3 1 iter: 3 23:30:03 -2.99 -1.69 -530.713979 3 1 iter: 4 23:30:55 -3.63 -2.78 -530.664865 3 1 iter: 5 23:31:47 -4.25 -3.31 -530.662216 3 1 iter: 6 23:32:39 -4.74 -3.79 -530.660529 2 1 iter: 7 23:33:31 -5.20 -3.91 -530.659456 2 1 iter: 8 23:34:23 -5.39 -3.91 -530.660358 2 1 iter: 9 23:35:15 -5.83 -3.84 -530.660066 2 1 iter: 10 23:36:07 -6.18 -3.95 -530.659326 2 1 iter: 11 23:36:59 -6.14 -4.14 -530.659573 2 1 iter: 12 23:37:51 -6.18 -4.25 -530.659277 2 1 iter: 13 23:38:43 -6.54 -4.46 -530.659163 2 1 iter: 14 23:39:34 -6.98 -4.26 -530.659238 2 1 iter: 15 23:40:26 -7.19 -4.54 -530.659315 2 1 iter: 16 23:41:18 -7.42 -4.71 -530.659188 2 1 Converged after 16 iterations. Dipole moment: (-86.241390, -42.641805, -0.475198) |e|*Ang Energy contributions relative to reference atoms: (reference = -2960198.189405) Kinetic: +402.876618 Potential: -568.511011 External: +0.000000 XC: -388.026282 Entropy (-ST): -1.762662 Local: +23.882817 -------------------------- Free energy: -531.540519 Extrapolated: -530.659188 Dipole-layer corrected work functions: 5.683956, 7.125665 eV Fermi level: -6.40481 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 338 -6.49333 0.47194 0 339 -6.47547 0.44643 0 340 -6.43512 0.38346 0 341 -6.37645 0.28638 1 338 -6.46948 0.43751 1 339 -6.43179 0.37803 1 340 -6.38698 0.30370 1 341 -6.38158 0.29479 No gap Forces in eV/Ang: 0 O 0.00161 0.00322 -0.31587 1 O -0.00844 -0.00022 0.51361 2 O -0.45808 -0.00451 -0.66188 3 O 0.45687 -0.00435 -0.66398 4 O -0.00936 0.00126 -0.00668 5 O 0.02027 -0.02530 0.54038 6 O 0.01209 0.00427 -0.10853 7 O -0.00400 0.00009 -0.07608 8 O 0.01119 0.00985 -0.00527 9 O -0.01391 -0.00443 0.00695 10 O 0.00019 0.00985 -0.01195 11 O -0.00085 -0.00492 0.00410 12 O -0.00479 -0.00075 -0.02226 13 O -0.01132 -0.00260 -0.01044 14 O 0.00176 -0.00569 -0.34434 15 O -0.00294 0.03537 0.43754 16 O -0.45632 -0.00159 -0.65389 17 O 0.45580 -0.00147 -0.65547 18 O 0.00773 0.00149 0.00203 19 O 0.02048 -0.10515 0.48109 20 O -0.05161 -0.02579 -0.01792 21 O 0.05787 -0.02627 0.00370 22 O -0.00988 0.00253 -0.01348 23 O -0.00920 -0.00343 0.01078 24 O 0.00141 0.00392 0.00725 25 O -0.00419 0.00970 -0.00722 26 O -0.02296 -0.02497 0.01482 27 O -0.01437 0.00460 -0.01432 28 O 0.00090 -0.01509 -0.31876 29 O -0.00459 -0.00362 0.50219 30 O -0.45783 0.00563 -0.65686 31 O 0.45685 0.00525 -0.65841 32 O 0.00312 0.00098 -0.01056 33 O 0.01767 0.00077 0.51721 34 O 0.00194 -0.01557 -0.06762 35 O 0.00624 -0.00940 -0.03763 36 O -0.02234 -0.00939 0.01347 37 O -0.01931 0.00807 0.00213 38 O -0.00336 -0.00068 -0.00506 39 O 0.00151 0.00704 0.00069 40 O -0.00872 -0.00288 -0.00738 41 O -0.01036 0.02246 -0.00776 42 O 0.00316 -0.00998 -0.01916 43 O -0.00054 -0.00148 1.43769 44 O -0.00057 0.00099 1.41913 45 O -0.00151 0.00978 1.40806 46 Ru -0.00009 0.00787 1.63660 47 Ru 0.00495 0.02119 -2.41144 48 Ru 0.02634 0.01643 0.02541 49 Ru -0.01428 -0.01140 -0.29323 50 Ru 0.00018 0.00640 0.00664 51 Ru 0.00288 -0.00592 0.00007 52 Ru -0.00498 0.00130 -0.02250 53 Ru -0.01727 0.01483 -0.00960 54 Ru -0.00001 -0.00262 1.64983 55 Ru 0.00523 0.01229 -2.36272 56 Ru 0.00595 -0.18092 0.29209 57 Ru -0.00901 0.07502 -0.29576 58 Ru -0.01066 -0.00875 -0.00075 59 Ru -0.00294 -0.01873 -0.00785 60 Ru -0.00275 0.00594 0.00625 61 Ru -0.02977 -0.00250 -0.01161 62 Ru -0.00012 -0.00532 1.63512 63 Ru 0.00596 -0.04410 -2.41119 64 Ru 0.01184 0.05525 0.07051 65 Ru -0.00959 -0.03126 -0.26469 66 Ru 0.00043 -0.00211 -0.00346 67 Ru 0.00344 0.00923 -0.00985 68 Ru -0.00440 0.00447 0.00549 69 O -0.01064 -0.00937 -0.04327 70 O 0.00769 0.00002 -0.01959 71 O -0.03475 -0.00977 -0.00321 72 O -0.01005 0.00647 -0.00355 73 Ti -0.01121 -0.01607 0.01607 Writing to Ti-B8-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.005 5.004 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 569.359 569.359 1.0% | Hamiltonian: 24.309 0.006 0.0% | Atomic: 3.400 0.039 0.0% | XC Correction: 3.360 3.360 0.0% | Calculate atomic Hamiltonians: 0.383 0.383 0.0% | Communicate: 10.688 10.688 0.0% | Hartree integrate/restrict: 0.159 0.159 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.688 2.270 0.0% | Communicate bwd 0: 0.632 0.632 0.0% | Communicate bwd 1: 0.669 0.669 0.0% | Communicate fwd 0: 0.582 0.582 0.0% | Communicate fwd 1: 0.732 0.732 0.0% | fft: 0.388 0.388 0.0% | fft2: 0.414 0.414 0.0% | XC 3D grid: 3.967 3.967 0.0% | vbar: 0.019 0.019 0.0% | LCAO initialization: 46.655 4.096 0.0% | LCAO eigensolver: 22.762 0.024 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 8.277 8.277 0.0% | Orbital Layouts: 14.401 14.401 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.058 0.058 0.0% | LCAO to grid: 16.450 16.450 0.0% | Set positions (LCAO WFS): 3.348 2.758 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.327 0.327 0.0% | mktci: 0.258 0.258 0.0% | Redistribute: 0.055 0.055 0.0% | SCF-cycle: 55568.879 2.025 0.0% | Davidson: 54645.521 8799.382 15.1% |-----| Apply hamiltonian: 1192.292 1192.292 2.0% || Subspace diag: 8453.014 0.538 0.0% | calc_h_matrix: 2996.582 2072.581 3.6% || Apply hamiltonian: 924.001 924.001 1.6% || diagonalize: 474.510 474.510 0.8% | rotate_psi: 4981.384 4981.384 8.5% |--| calc. matrices: 21547.133 15290.469 26.2% |---------| Apply hamiltonian: 6256.664 6256.664 10.7% |---| diagonalize: 4783.305 4783.305 8.2% |--| rotate_psi: 9870.395 9870.395 16.9% |------| Density: 114.197 0.030 0.0% | Atomic density matrices: 14.022 14.022 0.0% | Mix: 4.230 4.230 0.0% | Multipole moments: 1.075 1.075 0.0% | Pseudo density: 94.840 94.817 0.2% | Symmetrize density: 0.023 0.023 0.0% | Hamiltonian: 545.728 0.148 0.0% | Atomic: 75.844 0.906 0.0% | XC Correction: 74.938 74.938 0.1% | Calculate atomic Hamiltonians: 8.687 8.687 0.0% | Communicate: 238.422 238.422 0.4% | Hartree integrate/restrict: 3.924 3.924 0.0% | Poisson: 129.315 51.266 0.1% | Communicate bwd 0: 14.294 14.294 0.0% | Communicate bwd 1: 15.388 15.388 0.0% | Communicate fwd 0: 13.088 13.088 0.0% | Communicate fwd 1: 16.616 16.616 0.0% | fft: 8.939 8.939 0.0% | fft2: 9.725 9.725 0.0% | XC 3D grid: 88.953 88.953 0.2% | vbar: 0.435 0.435 0.0% | Orthonormalize: 261.407 0.037 0.0% | calc_s_matrix: 44.306 44.306 0.1% | inverse-cholesky: 108.388 108.388 0.2% | projections: 0.007 0.007 0.0% | rotate_psi_s: 108.669 108.669 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2154.869 2154.869 3.7% || ------------------------------------------------------------------- Total: 58369.132 100.0% Memory usage: 503.26 MiB Date: Thu Jan 13 23:41:31 2022