___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node488.cluster Date: Sun Jan 30 16:31:16 2022 Arch: x86_64 Pid: 2709 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: -2860173.913566 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: 81.71 MiB Calculator: 226.92 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 219.50 MiB Arrays psit_nG: 144.14 MiB Eigensolver: 74.30 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: 410 Bands to converge: occupied states only Number of valence electrons: 676 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set ORu O Ru O O O Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196736 0.001300 20.162067 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.002289 -0.037683 23.389909 ( 0.0000, 0.0000, 0.0000) 9 O 3.194989 -0.015880 22.746825 ( 0.0000, 0.0000, 0.0000) 10 O 1.247716 1.547159 21.424320 ( 0.0000, 0.0000, 0.0000) 11 O 5.145346 1.547241 21.424843 ( 0.0000, 0.0000, 0.0000) 12 O -0.002247 0.030836 25.776526 ( 0.0000, 0.0000, 0.0000) 13 O 4.436408 1.564851 24.594256 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196825 3.103893 20.167128 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.001785 3.130859 23.358110 ( 0.0000, 0.0000, 0.0000) 23 O 3.195083 3.119393 22.730863 ( 0.0000, 0.0000, 0.0000) 24 O 1.234737 4.662845 21.410344 ( 0.0000, 0.0000, 0.0000) 25 O 5.160544 4.663213 21.409664 ( 0.0000, 0.0000, 0.0000) 26 O -0.001983 3.078586 25.939463 ( 0.0000, 0.0000, 0.0000) 27 O 4.430539 4.638701 24.723146 ( 0.0000, 0.0000, 0.0000) 28 O 1.965429 4.641275 24.723686 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198661 6.218024 20.177158 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001312 6.241928 23.387718 ( 0.0000, 0.0000, 0.0000) 38 O 3.199894 6.217883 22.552736 ( 0.0000, 0.0000, 0.0000) 39 O 1.235298 7.777055 21.410600 ( 0.0000, 0.0000, 0.0000) 40 O 5.159963 7.777095 21.409982 ( 0.0000, 0.0000, 0.0000) 41 O -0.002839 6.186493 25.765138 ( 0.0000, 0.0000, 0.0000) 42 O 4.424398 7.777368 24.736205 ( 0.0000, 0.0000, 0.0000) 43 O 1.970361 7.776838 24.736732 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000538 0.000922 21.424302 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195726 1.549262 21.473570 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197750 -0.026997 24.873965 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001025 1.604854 24.692124 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000664 3.106478 21.405814 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198116 3.125179 24.884564 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000900 4.572144 24.746564 ( 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 0.000065 6.220123 21.440702 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000178 7.789062 24.720557 ( 0.0000, 0.0000, 0.0000) 68 O 3.190164 2.950662 26.561205 ( 0.0000, 0.0000, 0.0000) 69 O 3.197148 0.163027 26.552165 ( 0.0000, 0.0000, 0.0000) 70 O 1.959894 1.562712 24.594547 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196232 6.206328 25.212094 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197417 7.784034 21.454325 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197349 4.652218 21.452913 ( 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 16:33:09 +0.43 +inf -647.307874 3 1 iter: 2 16:34:04 +1.90 -1.03 -2197.354591 38 1 iter: 3 16:34:59 +0.31 -0.56 -606.278422 39 1 iter: 4 16:35:53 +1.14 -1.08 -674.316061 4 1 iter: 5 16:36:49 +1.23 -1.06 -693.350368 36 1 iter: 6 16:37:43 +0.47 -1.10 -574.270179 38 1 iter: 7 16:38:38 -0.27 -1.28 -549.748905 35 1 iter: 8 16:39:33 -0.90 -1.35 -553.792628 3 1 iter: 9 16:40:28 -0.50 -1.31 -571.942554 3 1 iter: 10 16:41:23 -0.83 -1.28 -539.034542 34 1 iter: 11 16:42:19 -1.07 -1.44 -534.912351 36 1 iter: 12 16:43:14 -1.49 -1.52 -533.525902 4 1 iter: 13 16:44:09 -1.79 -1.54 -533.016203 4 1 iter: 14 16:45:04 -1.98 -1.56 -537.129185 3 1 iter: 15 16:45:59 -1.85 -1.48 -535.058313 3 1 iter: 16 16:46:54 -1.95 -1.56 -533.176288 4 1 iter: 17 16:47:49 -1.83 -1.63 -533.334426 4 1 iter: 18 16:48:44 -1.90 -1.70 -532.465023 4 1 iter: 19 16:49:39 -2.06 -1.79 -532.054561 3 1 iter: 20 16:50:33 -2.39 -1.94 -531.529240 4 1 iter: 21 16:51:28 -2.54 -2.09 -533.205682 4 1 iter: 22 16:52:23 -2.54 -1.86 -532.027721 4 1 iter: 23 16:53:19 -2.88 -2.12 -531.689054 3 1 iter: 24 16:54:13 -3.14 -2.20 -531.439457 2 1 iter: 25 16:55:08 -3.17 -2.38 -531.509569 3 1 iter: 26 16:56:03 -3.23 -2.31 -531.458999 4 1 iter: 27 16:56:58 -3.20 -2.38 -531.353507 3 1 iter: 28 16:57:53 -3.57 -2.49 -531.395612 3 1 iter: 29 16:58:48 -3.54 -2.45 -531.682876 3 1 iter: 30 16:59:43 -3.38 -2.22 -531.313335 3 1 iter: 31 17:00:38 -3.43 -2.60 -531.359452 3 1 iter: 32 17:01:33 -3.83 -2.54 -531.291469 3 1 iter: 33 17:02:28 -3.89 -2.71 -531.260241 3 1 iter: 34 17:03:23 -4.30 -2.95 -531.286731 3 1 iter: 35 17:04:18 -4.05 -2.78 -531.274132 3 1 iter: 36 17:05:13 -4.56 -2.85 -531.255793 3 1 iter: 37 17:06:08 -4.74 -3.15 -531.264180 3 1 iter: 38 17:07:03 -4.85 -3.08 -531.257749 3 1 iter: 39 17:07:58 -4.99 -3.17 -531.256137 3 1 iter: 40 17:08:53 -5.16 -3.25 -531.257389 3 1 iter: 41 17:09:48 -5.34 -3.40 -531.257015 2 1 iter: 42 17:10:43 -5.54 -3.38 -531.255442 3 1 iter: 43 17:11:38 -5.24 -3.44 -531.264566 2 1 iter: 44 17:12:33 -5.35 -3.16 -531.256152 3 1 iter: 45 17:13:28 -5.82 -3.54 -531.255603 2 1 iter: 46 17:14:23 -5.98 -3.61 -531.255782 2 1 iter: 47 17:15:18 -5.99 -3.68 -531.255020 2 1 iter: 48 17:16:13 -6.01 -3.75 -531.254121 2 1 iter: 49 17:17:08 -5.98 -3.62 -531.255086 2 1 iter: 50 17:18:03 -6.23 -3.73 -531.254425 2 1 iter: 51 17:18:58 -6.53 -3.74 -531.254030 2 1 iter: 52 17:19:53 -6.47 -3.84 -531.254094 2 1 iter: 53 17:20:48 -6.31 -3.92 -531.254302 2 1 iter: 54 17:21:43 -6.75 -3.95 -531.253619 2 1 iter: 55 17:22:38 -6.75 -3.92 -531.254031 2 1 iter: 56 17:23:33 -6.98 -4.02 -531.254011 2 1 iter: 57 17:24:28 -6.75 -4.01 -531.253784 2 1 iter: 58 17:25:23 -6.74 -4.07 -531.253971 2 1 iter: 59 17:26:18 -6.91 -4.15 -531.254094 2 1 iter: 60 17:27:13 -6.61 -4.11 -531.253233 2 1 iter: 61 17:28:08 -6.54 -3.72 -531.254016 2 1 iter: 62 17:29:03 -6.92 -4.37 -531.254208 2 1 iter: 63 17:29:58 -7.24 -4.38 -531.254001 2 1 iter: 64 17:30:53 -7.51 -4.49 -531.254024 2 1 Converged after 64 iterations. Dipole moment: (-60.172481, -51.629604, -0.189948) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +411.649567 Potential: -576.616229 External: +0.000000 XC: -389.555809 Entropy (-ST): -1.971935 Local: +24.254414 -------------------------- Free energy: -532.239992 Extrapolated: -531.254024 Dipole-layer corrected work functions: 5.688031, 6.264318 eV Fermi level: -5.97617 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.06047 0.46606 0 337 -6.03843 0.43386 0 338 -6.03127 0.42291 0 339 -5.97323 0.32843 1 336 -6.01976 0.40484 1 337 -6.00491 0.38089 1 338 -5.96166 0.30918 1 339 -5.93983 0.27342 No gap Forces in eV/Ang: 0 O -0.00004 0.01003 -0.33230 1 O 0.00019 0.03159 0.50740 2 O -0.46577 0.00078 -0.67571 3 O 0.46584 0.00078 -0.67558 4 O 0.00546 0.19134 -0.22404 5 O -0.00228 0.02031 0.39982 6 O -0.09149 0.00293 -0.06233 7 O 0.09083 0.00296 -0.06450 8 O -0.01941 0.06249 -0.12081 9 O 0.01796 0.02841 0.28422 10 O 0.25754 -0.00616 0.02807 11 O -0.25089 -0.00978 0.03294 12 O 0.01543 0.07729 0.15716 13 O -0.10237 0.02669 0.10822 14 O -0.00001 -0.01143 -0.33974 15 O 0.00029 -0.02507 0.51402 16 O -0.46485 -0.00283 -0.66262 17 O 0.46482 -0.00291 -0.66270 18 O 0.00195 -0.21189 -0.31493 19 O -0.00219 -0.04417 0.33943 20 O -0.08834 0.02967 -0.02479 21 O 0.08816 0.03148 -0.02497 22 O -0.01409 -0.01171 -0.12701 23 O 0.00246 0.00643 0.32629 24 O -0.45749 0.01869 -0.11798 25 O 0.45719 0.01280 -0.10693 26 O 0.01158 -0.03329 0.17483 27 O -0.44112 0.59563 0.75403 28 O 0.43527 0.59121 0.76146 29 O -0.00016 -0.00134 -0.29485 30 O -0.00054 0.00204 0.51278 31 O -0.46516 0.00276 -0.66241 32 O 0.46515 0.00283 -0.66250 33 O -0.00300 0.01149 -1.19056 34 O 0.00064 0.00857 0.53022 35 O -0.08288 -0.03582 -0.03343 36 O 0.08270 -0.03760 -0.03364 37 O -0.01159 -0.00691 -0.24139 38 O -0.02280 0.00515 0.53444 39 O -0.41007 -0.00829 -0.11525 40 O 0.41365 -0.00636 -0.10373 41 O 0.00993 -0.00843 0.30807 42 O -0.48614 -0.64490 0.78936 43 O 0.48577 -0.63990 0.79910 44 O -0.00006 0.02073 1.41866 45 O 0.00002 -0.02116 1.41355 46 O 0.00010 0.00182 1.39451 47 Ru -0.00006 0.00994 1.64291 48 Ru -0.00041 0.00195 -2.39207 49 Ru -0.00039 0.11250 0.19048 50 Ru 0.00149 -0.03637 -0.38349 51 Ru -0.00077 0.15762 0.13957 52 Ru 0.01075 0.04124 -0.31366 53 Ru -0.00420 0.53192 -0.94313 54 Ru -0.00357 -0.12303 -0.12209 55 Ru -0.00002 -0.01047 1.64366 56 Ru -0.00002 0.05514 -2.40043 57 Ru -0.00054 -0.13294 0.23536 58 Ru 0.00063 0.09545 -0.36395 59 Ru -0.00044 -0.11260 0.12107 60 Ru 0.00621 -0.52914 -0.93309 61 Ru -0.00973 0.50581 -0.39806 62 Ru -0.00011 -0.00022 1.61597 63 Ru 0.00009 -0.06274 -2.40175 64 Ru 0.00141 0.00776 0.26643 65 Ru 0.00080 -0.05467 -0.32460 66 Ru -0.00276 -0.00505 0.32699 67 Ru -0.00119 -0.40192 -0.49273 68 O 0.00729 0.02966 0.66715 69 O 0.00408 -0.02046 0.63376 70 O 0.09161 0.03343 0.10291 71 Ru 0.01653 -0.01247 -2.98876 72 Ti 0.00218 -0.96587 0.94699 73 Ti 0.00370 0.89613 0.99688 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O Ru O O O Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196809 0.003860 20.159069 ( 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 0.002029 -0.036846 23.388293 ( 0.0000, 0.0000, 0.0000) 9 O 3.195230 -0.015500 22.750629 ( 0.0000, 0.0000, 0.0000) 10 O 1.251163 1.547076 21.424696 ( 0.0000, 0.0000, 0.0000) 11 O 5.141988 1.547110 21.425284 ( 0.0000, 0.0000, 0.0000) 12 O -0.002041 0.031870 25.778630 ( 0.0000, 0.0000, 0.0000) 13 O 4.435038 1.565208 24.595704 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196851 3.101057 20.162913 ( 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 0.001596 3.130703 23.356410 ( 0.0000, 0.0000, 0.0000) 23 O 3.195116 3.119479 22.735230 ( 0.0000, 0.0000, 0.0000) 24 O 1.228615 4.663095 21.408765 ( 0.0000, 0.0000, 0.0000) 25 O 5.166662 4.663384 21.408233 ( 0.0000, 0.0000, 0.0000) 26 O -0.001828 3.078140 25.941802 ( 0.0000, 0.0000, 0.0000) 27 O 4.424635 4.646672 24.733237 ( 0.0000, 0.0000, 0.0000) 28 O 1.971254 4.649187 24.733877 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198620 6.218178 20.161225 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001157 6.241835 23.384487 ( 0.0000, 0.0000, 0.0000) 38 O 3.199589 6.217952 22.559888 ( 0.0000, 0.0000, 0.0000) 39 O 1.229810 7.776944 21.409058 ( 0.0000, 0.0000, 0.0000) 40 O 5.165499 7.777009 21.408594 ( 0.0000, 0.0000, 0.0000) 41 O -0.002707 6.186381 25.769261 ( 0.0000, 0.0000, 0.0000) 42 O 4.417892 7.768738 24.746769 ( 0.0000, 0.0000, 0.0000) 43 O 1.976862 7.768274 24.747427 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000548 0.003031 21.426170 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195870 1.549814 21.469372 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197693 -0.019878 24.861343 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000977 1.603207 24.690490 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000670 3.104971 21.407435 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198199 3.118097 24.872076 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000770 4.578913 24.741237 ( 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 0.000028 6.220056 21.445078 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000194 7.783683 24.713963 ( 0.0000, 0.0000, 0.0000) 68 O 3.190262 2.951059 26.570133 ( 0.0000, 0.0000, 0.0000) 69 O 3.197203 0.162753 26.560647 ( 0.0000, 0.0000, 0.0000) 70 O 1.961120 1.563159 24.595924 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196454 6.206161 25.172095 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197447 7.771107 21.466999 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197398 4.664211 21.466255 ( 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 17:33:04 -1.77 +inf -532.662724 3 1 iter: 2 17:33:59 -1.26 -2.03 -639.742249 36 1 iter: 3 17:34:54 -1.49 -1.18 -532.020654 36 1 iter: 4 17:35:49 -2.25 -2.30 -531.868090 3 1 iter: 5 17:36:44 -2.58 -2.34 -531.597709 2 1 iter: 6 17:37:39 -3.19 -2.80 -531.583722 3 1 iter: 7 17:38:34 -3.37 -2.83 -531.549533 3 1 iter: 8 17:39:29 -3.81 -3.03 -531.554268 3 1 iter: 9 17:40:23 -4.09 -3.08 -531.555044 3 1 iter: 10 17:41:19 -4.16 -3.03 -531.545990 2 1 iter: 11 17:42:14 -4.24 -3.29 -531.552481 2 1 iter: 12 17:43:08 -4.26 -3.16 -531.551146 3 1 iter: 13 17:44:03 -4.80 -3.04 -531.547101 2 1 iter: 14 17:44:58 -4.97 -3.34 -531.545177 2 1 iter: 15 17:45:53 -4.98 -3.56 -531.544505 3 1 iter: 16 17:46:49 -5.13 -3.53 -531.543409 2 1 iter: 17 17:47:44 -5.69 -3.42 -531.543571 2 1 iter: 18 17:48:39 -5.72 -3.76 -531.543682 2 1 iter: 19 17:49:34 -5.66 -3.92 -531.543862 2 1 iter: 20 17:50:28 -6.13 -4.02 -531.544349 2 1 iter: 21 17:51:23 -6.18 -4.04 -531.543979 2 1 iter: 22 17:52:19 -6.49 -4.04 -531.543893 2 1 iter: 23 17:53:14 -6.45 -3.81 -531.544276 2 1 iter: 24 17:54:09 -6.76 -4.25 -531.544183 2 1 iter: 25 17:55:04 -6.97 -4.26 -531.544055 2 1 iter: 26 17:55:59 -6.86 -4.23 -531.545210 2 1 iter: 27 17:56:54 -6.90 -3.91 -531.544300 2 1 iter: 28 17:57:49 -6.98 -4.45 -531.544637 2 1 iter: 29 17:58:44 -6.93 -4.18 -531.544173 2 1 iter: 30 17:59:39 -7.30 -4.67 -531.544328 2 1 iter: 31 18:00:34 -7.46 -4.45 -531.544291 2 1 Converged after 31 iterations. Dipole moment: (-60.154590, -52.624938, -0.225363) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +409.407853 Potential: -574.874036 External: +0.000000 XC: -389.300865 Entropy (-ST): -1.965335 Local: +24.205424 -------------------------- Free energy: -532.526958 Extrapolated: -531.544291 Dipole-layer corrected work functions: 5.687008, 6.370739 eV Fermi level: -6.02887 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.11457 0.46801 0 337 -6.09259 0.43607 0 338 -6.08975 0.43177 0 339 -6.01889 0.31670 1 336 -6.07232 0.40463 1 337 -6.04607 0.36193 1 338 -6.01391 0.30845 1 339 -5.99360 0.27514 No gap Forces in eV/Ang: 0 O -0.00004 0.00832 -0.34211 1 O 0.00016 0.03196 0.49974 2 O -0.46297 0.00077 -0.66307 3 O 0.46303 0.00077 -0.66295 4 O 0.00724 0.09933 -0.06428 5 O -0.00228 0.03026 0.39462 6 O -0.08790 0.00205 -0.07678 7 O 0.08728 0.00203 -0.07887 8 O -0.01785 0.03499 -0.09265 9 O 0.02044 -0.05876 0.20083 10 O 0.20725 -0.00536 0.03186 11 O -0.20318 -0.00771 0.04009 12 O 0.01361 0.00379 -0.01566 13 O -0.03625 0.00357 0.08526 14 O -0.00001 -0.00964 -0.34961 15 O 0.00030 -0.02573 0.50524 16 O -0.46271 -0.00325 -0.64973 17 O 0.46268 -0.00332 -0.64981 18 O 0.00418 -0.10960 -0.13308 19 O -0.00228 -0.05382 0.33438 20 O -0.08344 0.02573 -0.03879 21 O 0.08330 0.02754 -0.03895 22 O -0.01259 0.00650 -0.09228 23 O 0.00591 0.12144 0.22509 24 O -0.22080 0.01429 -0.08252 25 O 0.21722 0.00944 -0.07257 26 O 0.01126 0.00947 -0.01982 27 O -0.26273 0.47823 0.68313 28 O 0.24747 0.46720 0.68089 29 O -0.00016 -0.00116 -0.30332 30 O -0.00051 0.00212 0.51350 31 O -0.46310 0.00322 -0.64949 32 O 0.46309 0.00329 -0.64959 33 O -0.01021 0.00398 -0.70623 34 O 0.00043 0.00991 0.52972 35 O -0.07835 -0.03108 -0.04738 36 O 0.07824 -0.03282 -0.04750 37 O -0.01084 -0.02251 -0.14557 38 O -0.01279 -0.00558 0.62235 39 O -0.19254 -0.00530 -0.08011 40 O 0.19274 -0.00460 -0.06992 41 O 0.00865 0.00954 0.17141 42 O -0.31392 -0.52371 0.70034 43 O 0.31063 -0.51723 0.71111 44 O -0.00006 0.02176 1.43158 45 O 0.00002 -0.02210 1.42672 46 O 0.00011 0.00196 1.40497 47 Ru -0.00005 0.00965 1.64719 48 Ru -0.00037 0.00197 -2.38864 49 Ru -0.00036 0.11265 0.22344 50 Ru 0.00143 -0.03642 -0.38109 51 Ru 0.00040 0.20940 0.08652 52 Ru 0.00893 0.02513 -0.37354 53 Ru -0.00489 0.48631 -0.08759 54 Ru -0.00375 -0.07503 0.00148 55 Ru -0.00002 -0.01009 1.64762 56 Ru -0.00003 0.06003 -2.40156 57 Ru -0.00059 -0.13347 0.25835 58 Ru 0.00062 0.10104 -0.35492 59 Ru 0.00089 -0.17585 0.07555 60 Ru -0.00127 -0.45474 -0.06691 61 Ru -0.00603 0.26439 -0.19136 62 Ru -0.00011 -0.00036 1.61994 63 Ru 0.00010 -0.06758 -2.40245 64 Ru 0.00119 0.00721 0.10671 65 Ru 0.00076 -0.06063 -0.31375 66 Ru -0.00148 -0.00177 0.14211 67 Ru -0.00073 -0.21010 -0.23909 68 O 0.00676 0.09708 -0.09641 69 O 0.00332 -0.08567 -0.11511 70 O 0.02698 0.01216 0.08059 71 Ru 0.01962 -0.00220 -2.79026 72 Ti 0.00137 -0.57125 0.62536 73 Ti 0.00231 0.51164 0.67410 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O Ru O O O Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196906 0.005535 20.157689 ( 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 0.001772 -0.036271 23.386901 ( 0.0000, 0.0000, 0.0000) 9 O 3.195511 -0.016073 22.753712 ( 0.0000, 0.0000, 0.0000) 10 O 1.254239 1.546998 21.425135 ( 0.0000, 0.0000, 0.0000) 11 O 5.138977 1.546995 21.425829 ( 0.0000, 0.0000, 0.0000) 12 O -0.001843 0.032141 25.778919 ( 0.0000, 0.0000, 0.0000) 13 O 4.434331 1.565327 24.596977 ( 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 3.196903 3.099206 20.160496 ( 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 0.001414 3.130741 23.355004 ( 0.0000, 0.0000, 0.0000) 23 O 3.195189 3.120855 22.738708 ( 0.0000, 0.0000, 0.0000) 24 O 1.224796 4.663310 21.407494 ( 0.0000, 0.0000, 0.0000) 25 O 5.170440 4.663528 21.407106 ( 0.0000, 0.0000, 0.0000) 26 O -0.001668 3.078148 25.942098 ( 0.0000, 0.0000, 0.0000) 27 O 4.420397 4.653774 24.743096 ( 0.0000, 0.0000, 0.0000) 28 O 1.975305 4.656153 24.743733 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198498 6.218257 20.149818 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001001 6.241563 23.382148 ( 0.0000, 0.0000, 0.0000) 38 O 3.199379 6.217905 22.568419 ( 0.0000, 0.0000, 0.0000) 39 O 1.226448 7.776861 21.407823 ( 0.0000, 0.0000, 0.0000) 40 O 5.168875 7.776939 21.407506 ( 0.0000, 0.0000, 0.0000) 41 O -0.002581 6.186462 25.772087 ( 0.0000, 0.0000, 0.0000) 42 O 4.412948 7.760982 24.756925 ( 0.0000, 0.0000, 0.0000) 43 O 1.981768 7.760606 24.757731 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000546 0.005836 21.427549 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196001 1.550217 21.464273 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197626 -0.012874 24.857576 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000925 1.602005 24.690146 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000661 3.102674 21.408636 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198204 3.111454 24.868570 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000674 4.583362 24.737923 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000003 6.220021 21.447632 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000206 7.780149 24.709836 ( 0.0000, 0.0000, 0.0000) 68 O 3.190359 2.952231 26.571029 ( 0.0000, 0.0000, 0.0000) 69 O 3.197252 0.161736 26.561235 ( 0.0000, 0.0000, 0.0000) 70 O 1.961692 1.563394 24.597129 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196722 6.206099 25.132096 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197468 7.761872 21.476783 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197435 4.672575 21.476730 ( 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 18:02:43 -1.97 +inf -531.961337 3 1 iter: 2 18:03:38 -2.39 -2.44 -534.879503 3 1 iter: 3 18:04:33 -2.41 -1.87 -537.062898 3 1 iter: 4 18:05:28 -2.81 -1.71 -531.859082 4 1 iter: 5 18:06:24 -3.24 -2.66 -531.833133 3 1 iter: 6 18:07:19 -3.78 -2.64 -531.833358 3 1 iter: 7 18:08:14 -4.46 -2.63 -531.789430 3 1 iter: 8 18:09:09 -4.40 -2.81 -531.755866 3 1 iter: 9 18:10:04 -4.68 -3.10 -531.748317 3 1 iter: 10 18:10:59 -5.09 -3.20 -531.748905 2 1 iter: 11 18:11:54 -5.12 -3.37 -531.749151 3 1 iter: 12 18:12:49 -4.97 -3.36 -531.747158 3 1 iter: 13 18:13:44 -5.00 -3.22 -531.749223 3 1 iter: 14 18:14:39 -4.84 -3.13 -531.751200 3 1 iter: 15 18:15:34 -5.05 -3.28 -531.748571 3 1 iter: 16 18:16:29 -5.30 -3.42 -531.745893 2 1 iter: 17 18:17:25 -5.65 -3.78 -531.746490 2 1 iter: 18 18:18:20 -5.86 -3.72 -531.745238 2 1 iter: 19 18:19:15 -6.15 -4.04 -531.745103 2 1 iter: 20 18:20:10 -6.35 -4.08 -531.746042 3 1 iter: 21 18:21:05 -6.66 -3.98 -531.745882 2 1 iter: 22 18:22:00 -6.65 -4.02 -531.745458 2 1 iter: 23 18:22:55 -6.50 -4.25 -531.745738 2 1 iter: 24 18:23:50 -7.12 -4.38 -531.745606 2 1 iter: 25 18:24:45 -6.81 -4.42 -531.745549 2 1 iter: 26 18:25:40 -7.03 -4.55 -531.745797 2 1 iter: 27 18:26:35 -7.18 -4.48 -531.745858 2 1 iter: 28 18:27:30 -7.28 -4.27 -531.745519 2 1 iter: 29 18:28:25 -7.44 -4.63 -531.745560 2 1 Converged after 29 iterations. Dipole moment: (-60.140086, -53.407544, -0.239091) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +409.600636 Potential: -575.090847 External: +0.000000 XC: -389.470508 Entropy (-ST): -1.955943 Local: +24.193131 -------------------------- Free energy: -532.723531 Extrapolated: -531.745560 Dipole-layer corrected work functions: 5.687770, 6.413152 eV Fermi level: -6.05046 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.13584 0.46758 0 337 -6.11818 0.44208 0 338 -6.11421 0.43613 0 339 -6.03181 0.30234 1 336 -6.09653 0.40878 1 337 -6.06696 0.36076 1 338 -6.02823 0.29643 1 339 -6.01602 0.27650 No gap Forces in eV/Ang: 0 O -0.00003 0.00674 -0.34235 1 O 0.00013 0.03260 0.49723 2 O -0.46236 0.00079 -0.66508 3 O 0.46241 0.00080 -0.66497 4 O 0.00693 0.03555 0.01598 5 O -0.00230 0.04199 0.39348 6 O -0.08497 0.00136 -0.08191 7 O 0.08442 0.00132 -0.08386 8 O -0.01570 0.02311 -0.07040 9 O 0.01860 -0.13689 0.12480 10 O 0.17197 -0.00365 0.03186 11 O -0.16715 -0.00328 0.04046 12 O 0.01182 -0.04307 -0.09325 13 O 0.00309 -0.00839 0.07840 14 O -0.00000 -0.00801 -0.34993 15 O 0.00029 -0.02666 0.50159 16 O -0.46231 -0.00333 -0.65171 17 O 0.46229 -0.00340 -0.65179 18 O 0.00532 -0.03972 -0.02722 19 O -0.00234 -0.06508 0.33380 20 O -0.07802 0.02248 -0.04685 21 O 0.07788 0.02419 -0.04703 22 O -0.01095 0.01025 -0.06098 23 O 0.00858 0.20934 0.14966 24 O -0.06759 0.00863 -0.04448 25 O 0.06348 0.00478 -0.03641 26 O 0.01010 0.03493 -0.11005 27 O -0.10792 0.31934 0.58924 28 O 0.10185 0.31905 0.58949 29 O -0.00015 -0.00106 -0.30230 30 O -0.00044 0.00230 0.51769 31 O -0.46276 0.00331 -0.65145 32 O 0.46274 0.00338 -0.65155 33 O -0.01007 0.00445 -0.28400 34 O 0.00028 0.01039 0.53027 35 O -0.07348 -0.02721 -0.05530 36 O 0.07340 -0.02882 -0.05541 37 O -0.01005 -0.03109 -0.07102 38 O -0.00013 -0.01105 0.75564 39 O -0.05639 -0.00194 -0.04405 40 O 0.05540 -0.00190 -0.03600 41 O 0.01033 0.01649 0.09254 42 O -0.19607 -0.34396 0.66379 43 O 0.19426 -0.33775 0.67009 44 O -0.00006 0.02257 1.42977 45 O 0.00002 -0.02288 1.42519 46 O 0.00011 0.00210 1.40147 47 Ru -0.00005 0.00900 1.64761 48 Ru -0.00033 0.00203 -2.39379 49 Ru -0.00029 0.10941 0.24715 50 Ru 0.00135 -0.03644 -0.37989 51 Ru 0.00064 0.19682 0.04957 52 Ru 0.00766 0.01530 -0.35062 53 Ru -0.00489 0.33330 0.09545 54 Ru -0.00418 -0.04727 0.02488 55 Ru -0.00002 -0.00930 1.64778 56 Ru -0.00005 0.06421 -2.41100 57 Ru -0.00061 -0.13027 0.27377 58 Ru 0.00062 0.10517 -0.34619 59 Ru 0.00132 -0.17306 0.04541 60 Ru -0.00406 -0.29490 0.11360 61 Ru -0.00387 0.12112 -0.07064 62 Ru -0.00010 -0.00050 1.61980 63 Ru 0.00011 -0.07183 -2.41144 64 Ru 0.00088 0.00645 -0.01942 65 Ru 0.00071 -0.06495 -0.30405 66 Ru -0.00094 0.00013 0.00625 67 Ru -0.00042 -0.09845 -0.07756 68 O 0.00630 0.10134 -0.21122 69 O 0.00318 -0.09092 -0.22242 70 O -0.01094 0.00046 0.07356 71 Ru 0.01601 -0.03725 -2.61621 72 Ti 0.00064 -0.22051 0.38044 73 Ti 0.00100 0.17169 0.42786 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O Ru O O O Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197002 0.006560 20.157128 ( 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 0.001528 -0.035794 23.385698 ( 0.0000, 0.0000, 0.0000) 9 O 3.195781 -0.017598 22.756053 ( 0.0000, 0.0000, 0.0000) 10 O 1.257065 1.546937 21.425593 ( 0.0000, 0.0000, 0.0000) 11 O 5.136231 1.546929 21.426401 ( 0.0000, 0.0000, 0.0000) 12 O -0.001657 0.031890 25.778379 ( 0.0000, 0.0000, 0.0000) 13 O 4.434034 1.565319 24.598246 ( 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 3.196971 3.098067 20.159153 ( 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 0.001242 3.130813 23.353896 ( 0.0000, 0.0000, 0.0000) 23 O 3.195298 3.123326 22.741487 ( 0.0000, 0.0000, 0.0000) 24 O 1.222538 4.663467 21.406615 ( 0.0000, 0.0000, 0.0000) 25 O 5.172651 4.663622 21.406354 ( 0.0000, 0.0000, 0.0000) 26 O -0.001514 3.078444 25.941421 ( 0.0000, 0.0000, 0.0000) 27 O 4.417767 4.659311 24.752322 ( 0.0000, 0.0000, 0.0000) 28 O 1.977863 4.661689 24.752995 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198376 6.218351 20.142807 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000848 6.241181 23.380559 ( 0.0000, 0.0000, 0.0000) 38 O 3.199311 6.217795 22.579014 ( 0.0000, 0.0000, 0.0000) 39 O 1.224467 7.776813 21.406955 ( 0.0000, 0.0000, 0.0000) 40 O 5.170856 7.776898 21.406767 ( 0.0000, 0.0000, 0.0000) 41 O -0.002426 6.186621 25.774165 ( 0.0000, 0.0000, 0.0000) 42 O 4.409111 7.755021 24.767210 ( 0.0000, 0.0000, 0.0000) 43 O 1.985587 7.754731 24.768115 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000541 0.008580 21.428571 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196125 1.550528 21.459255 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197556 -0.007426 24.855233 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000864 1.601056 24.689979 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000648 3.100348 21.409553 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198179 3.106448 24.866460 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000597 4.586412 24.735805 ( 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 -0.000017 6.220006 21.448738 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000215 7.777696 24.707345 ( 0.0000, 0.0000, 0.0000) 68 O 3.190456 2.953460 26.571148 ( 0.0000, 0.0000, 0.0000) 69 O 3.197303 0.160654 26.561113 ( 0.0000, 0.0000, 0.0000) 70 O 1.961864 1.563509 24.598324 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196955 6.205579 25.092100 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197483 7.756307 21.484214 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197458 4.677352 21.484872 ( 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 18:30:35 -2.06 +inf -532.861172 3 1 iter: 2 18:31:30 -1.39 -2.13 -614.516753 35 1 iter: 3 18:32:25 -1.68 -1.27 -533.654563 36 1 iter: 4 18:33:21 -2.22 -2.05 -532.356200 4 1 iter: 5 18:34:15 -2.97 -2.34 -531.991307 4 1 iter: 6 18:35:11 -3.21 -2.70 -531.925506 3 1 iter: 7 18:36:06 -3.57 -3.17 -531.926473 3 1 iter: 8 18:37:01 -4.11 -3.15 -531.952808 2 1 iter: 9 18:37:57 -4.19 -2.71 -531.921960 2 1 iter: 10 18:38:52 -4.36 -3.22 -531.927546 3 1 iter: 11 18:39:47 -4.53 -3.13 -531.923155 3 1 iter: 12 18:40:42 -4.67 -3.11 -531.914119 3 1 iter: 13 18:41:37 -4.87 -3.58 -531.917464 3 1 iter: 14 18:42:32 -5.27 -3.34 -531.912535 2 1 iter: 15 18:43:28 -5.55 -3.70 -531.913106 2 1 iter: 16 18:44:24 -5.54 -3.73 -531.913637 2 1 iter: 17 18:45:19 -5.54 -3.78 -531.912244 3 1 iter: 18 18:46:14 -6.02 -3.91 -531.912214 2 1 iter: 19 18:47:09 -6.25 -4.06 -531.912800 2 1 iter: 20 18:48:04 -6.38 -3.98 -531.912205 2 1 iter: 21 18:48:59 -6.55 -3.96 -531.912247 2 1 iter: 22 18:49:54 -6.57 -4.17 -531.912810 2 1 iter: 23 18:50:49 -7.05 -4.31 -531.912622 2 1 iter: 24 18:51:44 -6.72 -4.38 -531.912623 2 1 iter: 25 18:52:39 -6.72 -4.31 -531.912861 2 1 iter: 26 18:53:34 -7.24 -4.67 -531.912614 1 1 iter: 27 18:54:29 -7.30 -4.30 -531.912687 2 1 iter: 28 18:55:25 -7.62 -4.67 -531.912788 2 1 Converged after 28 iterations. Dipole moment: (-60.128757, -53.895622, -0.248175) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +410.173572 Potential: -575.604618 External: +0.000000 XC: -389.694225 Entropy (-ST): -1.942795 Local: +24.183880 -------------------------- Free energy: -532.884186 Extrapolated: -531.912788 Dipole-layer corrected work functions: 5.687869, 6.440810 eV Fermi level: -6.06434 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.14762 0.46463 0 337 -6.13850 0.45156 0 338 -6.12777 0.43565 0 339 -6.03336 0.28210 1 336 -6.11492 0.41588 1 337 -6.08564 0.36869 1 338 -6.03412 0.28335 1 339 -6.02731 0.27231 No gap Forces in eV/Ang: 0 O -0.00003 0.00543 -0.34357 1 O 0.00010 0.03373 0.49486 2 O -0.46212 0.00082 -0.66523 3 O 0.46215 0.00082 -0.66513 4 O 0.00606 -0.01528 0.06678 5 O -0.00230 0.05399 0.39472 6 O -0.08253 0.00082 -0.08529 7 O 0.08205 0.00075 -0.08705 8 O -0.01341 0.01572 -0.04673 9 O 0.01618 -0.19661 0.05811 10 O 0.13799 0.00018 0.02972 11 O -0.13603 0.00121 0.03863 12 O 0.01021 -0.06720 -0.13257 13 O 0.03249 -0.01483 0.06482 14 O 0.00000 -0.00672 -0.35110 15 O 0.00028 -0.02803 0.49836 16 O -0.46199 -0.00375 -0.65186 17 O 0.46198 -0.00382 -0.65193 18 O 0.00529 0.01353 0.04195 19 O -0.00236 -0.07682 0.33572 20 O -0.07525 0.01938 -0.05295 21 O 0.07512 0.02093 -0.05319 22 O -0.00914 0.00802 -0.02914 23 O 0.01058 0.26345 0.08564 24 O 0.03212 0.00287 -0.01656 25 O -0.03562 -0.00001 -0.01077 26 O 0.00872 0.04613 -0.16093 27 O -0.03772 0.18888 0.56858 28 O 0.03417 0.18691 0.57047 29 O -0.00015 -0.00101 -0.30219 30 O -0.00038 0.00251 0.52398 31 O -0.46249 0.00373 -0.65158 32 O 0.46247 0.00379 -0.65168 33 O -0.00572 0.00386 -0.01751 34 O 0.00014 0.01055 0.52965 35 O -0.07111 -0.02353 -0.06127 36 O 0.07106 -0.02496 -0.06140 37 O -0.00869 -0.03323 -0.01984 38 O -0.00604 -0.01538 0.93253 39 O 0.03348 0.00373 -0.01445 40 O -0.03444 0.00333 -0.00897 41 O 0.01105 0.01885 0.04851 42 O -0.03310 -0.19716 0.53563 43 O 0.03453 -0.19145 0.53760 44 O -0.00005 0.02405 1.43090 45 O 0.00002 -0.02429 1.42657 46 O 0.00010 0.00218 1.40089 47 Ru -0.00004 0.00920 1.64898 48 Ru -0.00028 0.00200 -2.39667 49 Ru -0.00024 0.10384 0.25587 50 Ru 0.00127 -0.03653 -0.38042 51 Ru 0.00075 0.16615 0.02670 52 Ru 0.00687 0.00967 -0.29920 53 Ru -0.00470 0.20752 0.20148 54 Ru -0.00465 -0.03137 0.03072 55 Ru -0.00002 -0.00940 1.64892 56 Ru -0.00007 0.06634 -2.41438 57 Ru -0.00060 -0.12445 0.27650 58 Ru 0.00059 0.10685 -0.34150 59 Ru 0.00151 -0.14928 0.02843 60 Ru -0.00496 -0.17167 0.21333 61 Ru -0.00207 0.03413 0.01633 62 Ru -0.00009 -0.00059 1.62058 63 Ru 0.00010 -0.07398 -2.41445 64 Ru 0.00067 0.00558 -0.11013 65 Ru 0.00065 -0.06661 -0.29855 66 Ru -0.00087 0.00183 -0.08151 67 Ru -0.00016 -0.02938 0.03873 68 O 0.00447 0.09355 -0.25244 69 O 0.00307 -0.08330 -0.25809 70 O -0.03908 -0.00660 0.05979 71 Ru 0.01368 -0.04829 -2.62493 72 Ti 0.00030 0.02761 0.19400 73 Ti 0.00029 -0.07190 0.23852 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197088 0.007139 20.156959 ( 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 0.001308 -0.035377 23.384724 ( 0.0000, 0.0000, 0.0000) 9 O 3.196024 -0.019624 22.757777 ( 0.0000, 0.0000, 0.0000) 10 O 1.259559 1.546916 21.426022 ( 0.0000, 0.0000, 0.0000) 11 O 5.133786 1.546906 21.426944 ( 0.0000, 0.0000, 0.0000) 12 O -0.001487 0.031467 25.777583 ( 0.0000, 0.0000, 0.0000) 13 O 4.433983 1.565265 24.599373 ( 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 3.197036 3.097388 20.158368 ( 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 0.001089 3.130849 23.353091 ( 0.0000, 0.0000, 0.0000) 23 O 3.195422 3.126203 22.743680 ( 0.0000, 0.0000, 0.0000) 24 O 1.221098 4.663569 21.405984 ( 0.0000, 0.0000, 0.0000) 25 O 5.174054 4.663670 21.405829 ( 0.0000, 0.0000, 0.0000) 26 O -0.001375 3.078811 25.940388 ( 0.0000, 0.0000, 0.0000) 27 O 4.415659 4.663625 24.761379 ( 0.0000, 0.0000, 0.0000) 28 O 1.979918 4.665974 24.762107 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198306 6.218441 20.138033 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000709 6.240797 23.379410 ( 0.0000, 0.0000, 0.0000) 38 O 3.199160 6.217650 22.591222 ( 0.0000, 0.0000, 0.0000) 39 O 1.223224 7.776822 21.406357 ( 0.0000, 0.0000, 0.0000) 40 O 5.172104 7.776911 21.406273 ( 0.0000, 0.0000, 0.0000) 41 O -0.002266 6.186789 25.775898 ( 0.0000, 0.0000, 0.0000) 42 O 4.406862 7.750436 24.776086 ( 0.0000, 0.0000, 0.0000) 43 O 1.987852 7.750227 24.777046 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000537 0.010961 21.429403 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196241 1.550794 21.454839 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197489 -0.003184 24.853495 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000800 1.600234 24.689798 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000634 3.098324 21.410333 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198151 3.102596 24.864883 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000537 4.588765 24.734419 ( 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 -0.000037 6.220006 21.449126 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000221 7.775801 24.705837 ( 0.0000, 0.0000, 0.0000) 68 O 3.190532 2.954562 26.571263 ( 0.0000, 0.0000, 0.0000) 69 O 3.197352 0.159698 26.561036 ( 0.0000, 0.0000, 0.0000) 70 O 1.961802 1.563570 24.599375 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197163 6.204983 25.052105 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197494 7.752892 21.489984 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197475 4.680019 21.491318 ( 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 18:57:34 -2.09 +inf -532.922024 3 1 iter: 2 18:58:29 -1.44 -2.16 -613.627677 34 1 iter: 3 18:59:25 -1.72 -1.27 -533.158369 36 1 iter: 4 19:00:20 -2.32 -2.18 -532.320576 4 1 iter: 5 19:01:15 -3.05 -2.44 -532.111315 3 1 iter: 6 19:02:10 -3.33 -2.79 -532.074637 3 1 iter: 7 19:03:05 -3.66 -3.22 -532.075358 3 1 iter: 8 19:04:00 -4.17 -3.24 -532.101649 2 1 iter: 9 19:04:55 -4.20 -2.72 -532.076475 2 1 iter: 10 19:05:50 -4.44 -3.16 -532.079814 3 1 iter: 11 19:06:45 -4.59 -3.12 -532.074397 3 1 iter: 12 19:07:40 -4.65 -3.10 -532.066823 3 1 iter: 13 19:08:35 -4.75 -3.55 -532.072421 3 1 iter: 14 19:09:30 -4.95 -3.20 -532.063416 3 1 iter: 15 19:10:25 -5.53 -3.57 -532.066476 2 1 iter: 16 19:11:20 -5.63 -3.50 -532.063739 2 1 iter: 17 19:12:15 -5.53 -3.87 -532.064392 3 1 iter: 18 19:13:10 -5.71 -3.89 -532.063299 3 1 iter: 19 19:14:05 -5.89 -3.95 -532.063065 3 1 iter: 20 19:15:00 -6.10 -3.53 -532.064154 2 1 iter: 21 19:15:55 -6.46 -4.07 -532.063562 2 1 iter: 22 19:16:50 -6.77 -4.16 -532.063801 2 1 iter: 23 19:17:45 -6.61 -4.28 -532.063892 2 1 iter: 24 19:18:40 -6.78 -4.41 -532.064051 2 1 iter: 25 19:19:35 -7.02 -4.49 -532.063840 2 1 iter: 26 19:20:31 -7.06 -4.19 -532.064254 2 1 iter: 27 19:21:26 -7.15 -4.50 -532.063754 2 1 iter: 28 19:22:21 -7.39 -4.40 -532.064086 2 1 iter: 29 19:23:16 -7.76 -4.77 -532.064003 2 1 Converged after 29 iterations. Dipole moment: (-60.119190, -54.182879, -0.254695) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +410.697749 Potential: -576.060813 External: +0.000000 XC: -389.919584 Entropy (-ST): -1.926665 Local: +24.181978 -------------------------- Free energy: -533.027335 Extrapolated: -532.064003 Dipole-layer corrected work functions: 5.687570, 6.460293 eV Fermi level: -6.07393 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.15447 0.46075 0 337 -6.15380 0.45980 0 338 -6.13695 0.43501 0 339 -6.02739 0.25714 1 336 -6.13060 0.42533 1 337 -6.09966 0.37598 1 338 -6.04357 0.28312 1 339 -6.02936 0.26025 No gap Forces in eV/Ang: 0 O -0.00002 0.00408 -0.34357 1 O 0.00008 0.03465 0.49409 2 O -0.46165 0.00085 -0.66510 3 O 0.46167 0.00085 -0.66501 4 O 0.00531 -0.04867 0.10125 5 O -0.00230 0.06409 0.39607 6 O -0.08106 0.00042 -0.08581 7 O 0.08064 0.00033 -0.08740 8 O -0.01165 0.01290 -0.03138 9 O 0.01414 -0.24585 0.00883 10 O 0.11499 0.00299 0.02874 11 O -0.11593 0.00428 0.03916 12 O 0.00906 -0.07825 -0.15167 13 O 0.04362 -0.02010 0.05230 14 O 0.00001 -0.00536 -0.35104 15 O 0.00027 -0.02923 0.49672 16 O -0.46133 -0.00393 -0.65176 17 O 0.46133 -0.00399 -0.65183 18 O 0.00484 0.04822 0.08797 19 O -0.00238 -0.08669 0.33810 20 O -0.07381 0.01721 -0.05655 21 O 0.07369 0.01864 -0.05680 22 O -0.00768 0.00364 -0.00886 23 O 0.00926 0.30950 0.03921 24 O 0.09798 0.00118 -0.00034 25 O -0.10139 -0.00084 0.00401 26 O 0.00757 0.04945 -0.19008 27 O 0.04141 0.06503 0.49714 28 O -0.05184 0.05670 0.49015 29 O -0.00014 -0.00101 -0.30135 30 O -0.00034 0.00277 0.53134 31 O -0.46187 0.00390 -0.65147 32 O 0.46186 0.00396 -0.65156 33 O -0.00432 0.00346 0.22695 34 O 0.00001 0.01059 0.52886 35 O -0.06997 -0.02088 -0.06477 36 O 0.06995 -0.02218 -0.06487 37 O -0.00730 -0.03630 0.01780 38 O -0.01566 -0.01818 1.05140 39 O 0.09435 0.00618 0.00448 40 O -0.09548 0.00529 0.00823 41 O 0.01149 0.02001 0.02055 42 O 0.07361 -0.07566 0.42418 43 O -0.07194 -0.06974 0.42518 44 O -0.00005 0.02511 1.43229 45 O 0.00001 -0.02528 1.42822 46 O 0.00009 0.00226 1.40048 47 Ru -0.00004 0.00914 1.65045 48 Ru -0.00024 0.00193 -2.39485 49 Ru -0.00019 0.09806 0.25949 50 Ru 0.00121 -0.03663 -0.38075 51 Ru 0.00071 0.13394 0.00817 52 Ru 0.00594 0.00396 -0.24947 53 Ru -0.00422 0.09830 0.29080 54 Ru -0.00492 -0.02292 0.02941 55 Ru -0.00002 -0.00926 1.65020 56 Ru -0.00008 0.06829 -2.41186 57 Ru -0.00058 -0.11843 0.27565 58 Ru 0.00055 0.10754 -0.33687 59 Ru 0.00150 -0.12178 0.01430 60 Ru -0.00565 -0.07315 0.29744 61 Ru -0.00049 -0.01818 0.09362 62 Ru -0.00008 -0.00064 1.62160 63 Ru 0.00011 -0.07593 -2.41167 64 Ru 0.00053 0.00468 -0.17404 65 Ru 0.00059 -0.06722 -0.29340 66 Ru -0.00066 0.00325 -0.14625 67 Ru 0.00013 0.01564 0.13035 68 O 0.00322 0.08747 -0.27433 69 O 0.00298 -0.07881 -0.27727 70 O -0.04909 -0.01239 0.04716 71 Ru 0.01186 -0.02894 -2.58692 72 Ti 0.00004 0.22268 0.04953 73 Ti -0.00024 -0.26312 0.09169 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197167 0.007501 20.157000 ( 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 0.001101 -0.034959 23.383853 ( 0.0000, 0.0000, 0.0000) 9 O 3.196250 -0.022045 22.759144 ( 0.0000, 0.0000, 0.0000) 10 O 1.261907 1.546919 21.426446 ( 0.0000, 0.0000, 0.0000) 11 O 5.131458 1.546906 21.427500 ( 0.0000, 0.0000, 0.0000) 12 O -0.001324 0.031011 25.776730 ( 0.0000, 0.0000, 0.0000) 13 O 4.433958 1.565175 24.600398 ( 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 3.197094 3.096929 20.157862 ( 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 0.000946 3.130831 23.352423 ( 0.0000, 0.0000, 0.0000) 23 O 3.195524 3.129445 22.745551 ( 0.0000, 0.0000, 0.0000) 24 O 1.220054 4.663670 21.405446 ( 0.0000, 0.0000, 0.0000) 25 O 5.175060 4.663723 21.405386 ( 0.0000, 0.0000, 0.0000) 26 O -0.001245 3.079168 25.939216 ( 0.0000, 0.0000, 0.0000) 27 O 4.414172 4.666924 24.769787 ( 0.0000, 0.0000, 0.0000) 28 O 1.981260 4.669163 24.770460 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198244 6.218529 20.135142 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000582 6.240387 23.378514 ( 0.0000, 0.0000, 0.0000) 38 O 3.198894 6.217486 22.604437 ( 0.0000, 0.0000, 0.0000) 39 O 1.222357 7.776845 21.405882 ( 0.0000, 0.0000, 0.0000) 40 O 5.172974 7.776933 21.405889 ( 0.0000, 0.0000, 0.0000) 41 O -0.002103 6.186958 25.777493 ( 0.0000, 0.0000, 0.0000) 42 O 4.405395 7.746786 24.784020 ( 0.0000, 0.0000, 0.0000) 43 O 1.989331 7.746661 24.785038 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000533 0.013042 21.430109 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196350 1.551017 21.450864 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197427 0.000188 24.852283 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000733 1.599443 24.689548 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000620 3.096571 21.411019 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198120 3.099486 24.863785 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000489 4.590855 24.733624 ( 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 -0.000056 6.220017 21.449073 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000225 7.774158 24.704987 ( 0.0000, 0.0000, 0.0000) 68 O 3.190599 2.955600 26.571434 ( 0.0000, 0.0000, 0.0000) 69 O 3.197401 0.158788 26.561025 ( 0.0000, 0.0000, 0.0000) 70 O 1.961722 1.563590 24.600324 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197359 6.204662 25.012107 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197504 7.750894 21.494728 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197489 4.681289 21.496721 ( 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 19:25:22 -2.13 +inf -532.867265 3 1 iter: 2 19:26:17 -1.56 -2.20 -595.798791 36 1 iter: 3 19:27:12 -1.84 -1.31 -533.263016 37 1 iter: 4 19:28:07 -2.40 -2.11 -532.365689 4 1 iter: 5 19:29:02 -3.16 -2.57 -532.232976 3 1 iter: 6 19:29:57 -3.50 -2.93 -532.219352 3 1 iter: 7 19:30:52 -3.81 -3.23 -532.219382 3 1 iter: 8 19:31:47 -4.24 -3.28 -532.267465 2 1 iter: 9 19:32:42 -4.23 -2.63 -532.218371 3 1 iter: 10 19:33:37 -4.55 -3.23 -532.223583 3 1 iter: 11 19:34:32 -4.63 -3.15 -532.223427 3 1 iter: 12 19:35:27 -4.67 -3.06 -532.216898 3 1 iter: 13 19:36:22 -4.85 -3.25 -532.219007 3 1 iter: 14 19:37:17 -4.56 -3.15 -532.256398 3 1 iter: 15 19:38:12 -4.53 -2.67 -532.211260 3 1 iter: 16 19:39:07 -5.21 -3.48 -532.209969 2 1 iter: 17 19:40:02 -5.45 -3.61 -532.207945 3 1 iter: 18 19:40:57 -5.90 -3.81 -532.207850 2 1 iter: 19 19:41:52 -6.20 -4.09 -532.208331 2 1 iter: 20 19:42:47 -6.20 -4.01 -532.208042 2 1 iter: 21 19:43:43 -6.37 -4.30 -532.208054 2 1 iter: 22 19:44:38 -6.85 -4.35 -532.208590 2 1 iter: 23 19:45:33 -6.87 -4.15 -532.207838 2 1 iter: 24 19:46:28 -6.78 -4.19 -532.208174 2 1 iter: 25 19:47:23 -6.71 -4.28 -532.208244 2 1 iter: 26 19:48:18 -7.17 -4.67 -532.208182 2 1 iter: 27 19:49:13 -7.37 -4.66 -532.208219 2 1 iter: 28 19:50:08 -7.69 -4.78 -532.208069 2 1 Converged after 28 iterations. Dipole moment: (-60.111056, -54.337963, -0.258248) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +411.315213 Potential: -576.600264 External: +0.000000 XC: -390.155621 Entropy (-ST): -1.907823 Local: +24.186514 -------------------------- Free energy: -533.161981 Extrapolated: -532.208069 Dipole-layer corrected work functions: 5.687595, 6.471098 eV Fermi level: -6.07935 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.16493 0.46787 0 337 -6.15666 0.45613 0 338 -6.14176 0.43410 0 339 -6.01504 0.22970 1 336 -6.14172 0.43405 1 337 -6.10808 0.38089 1 338 -6.04974 0.28434 1 339 -6.03074 0.25389 No gap Forces in eV/Ang: 0 O -0.00001 0.00272 -0.34339 1 O 0.00006 0.03514 0.49414 2 O -0.46158 0.00090 -0.66502 3 O 0.46159 0.00090 -0.66494 4 O 0.00458 -0.08049 0.13160 5 O -0.00231 0.07391 0.39771 6 O -0.07936 0.00008 -0.08588 7 O 0.07901 -0.00004 -0.08730 8 O -0.01009 0.00815 -0.01458 9 O 0.01186 -0.29002 -0.02737 10 O 0.09743 0.00544 0.03150 11 O -0.09993 0.00834 0.04291 12 O 0.00796 -0.08295 -0.16732 13 O 0.04944 -0.02426 0.03758 14 O 0.00001 -0.00395 -0.35081 15 O 0.00025 -0.02997 0.49590 16 O -0.46105 -0.00394 -0.65164 17 O 0.46105 -0.00401 -0.65171 18 O 0.00433 0.08104 0.12748 19 O -0.00241 -0.09632 0.34087 20 O -0.07332 0.01544 -0.05906 21 O 0.07324 0.01674 -0.05931 22 O -0.00649 0.00117 0.01230 23 O 0.00870 0.35133 0.00715 24 O 0.15261 0.00154 0.01318 25 O -0.15639 0.00055 0.01664 26 O 0.00639 0.04800 -0.21604 27 O 0.13789 -0.05814 0.37364 28 O -0.14804 -0.06631 0.36482 29 O -0.00014 -0.00106 -0.30075 30 O -0.00029 0.00301 0.54003 31 O -0.46164 0.00389 -0.65134 32 O 0.46162 0.00394 -0.65143 33 O -0.00401 0.00483 0.44287 34 O -0.00013 0.01070 0.52826 35 O -0.06966 -0.01869 -0.06724 36 O 0.06969 -0.01984 -0.06732 37 O -0.00597 -0.03844 0.04946 38 O -0.00671 -0.02047 1.30041 39 O 0.14487 0.00627 0.02083 40 O -0.14643 0.00465 0.02328 41 O 0.01139 0.02200 -0.00195 42 O 0.15913 0.03116 0.34297 43 O -0.15650 0.03576 0.34545 44 O -0.00005 0.02556 1.43166 45 O 0.00001 -0.02562 1.42787 46 O 0.00009 0.00230 1.39717 47 Ru -0.00004 0.00882 1.65120 48 Ru -0.00019 0.00189 -2.39464 49 Ru -0.00017 0.09092 0.25620 50 Ru 0.00115 -0.03667 -0.38096 51 Ru 0.00072 0.10448 -0.00497 52 Ru 0.00463 -0.00051 -0.19375 53 Ru -0.00378 0.00434 0.36814 54 Ru -0.00495 -0.01435 0.02680 55 Ru -0.00002 -0.00886 1.65081 56 Ru -0.00008 0.06997 -2.41075 57 Ru -0.00058 -0.11093 0.26843 58 Ru 0.00051 0.10737 -0.33358 59 Ru 0.00151 -0.09657 0.00500 60 Ru -0.00670 0.01162 0.37099 61 Ru 0.00031 -0.06390 0.15426 62 Ru -0.00007 -0.00070 1.62214 63 Ru 0.00010 -0.07766 -2.41031 64 Ru 0.00042 0.00358 -0.22332 65 Ru 0.00052 -0.06702 -0.28967 66 Ru -0.00043 0.00481 -0.19370 67 Ru 0.00028 0.05530 0.19964 68 O 0.00215 0.07547 -0.28489 69 O 0.00292 -0.06777 -0.28516 70 O -0.05373 -0.01757 0.03238 71 Ru 0.00889 -0.00891 -2.66649 72 Ti -0.00023 0.38651 -0.07389 73 Ti -0.00076 -0.42426 -0.03232 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197242 0.007763 20.157106 ( 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 0.000903 -0.034564 23.383059 ( 0.0000, 0.0000, 0.0000) 9 O 3.196462 -0.024571 22.760403 ( 0.0000, 0.0000, 0.0000) 10 O 1.264174 1.546930 21.426886 ( 0.0000, 0.0000, 0.0000) 11 O 5.129206 1.546924 21.428073 ( 0.0000, 0.0000, 0.0000) 12 O -0.001168 0.030597 25.775899 ( 0.0000, 0.0000, 0.0000) 13 O 4.433907 1.565079 24.601336 ( 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 3.197148 3.096572 20.157449 ( 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 0.000810 3.130800 23.351841 ( 0.0000, 0.0000, 0.0000) 23 O 3.195619 3.132762 22.747330 ( 0.0000, 0.0000, 0.0000) 24 O 1.219138 4.663782 21.404944 ( 0.0000, 0.0000, 0.0000) 25 O 5.175936 4.663794 21.404977 ( 0.0000, 0.0000, 0.0000) 26 O -0.001122 3.079477 25.938030 ( 0.0000, 0.0000, 0.0000) 27 O 4.413138 4.669661 24.777328 ( 0.0000, 0.0000, 0.0000) 28 O 1.982157 4.671800 24.777945 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198179 6.218627 20.133017 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000463 6.239980 23.377716 ( 0.0000, 0.0000, 0.0000) 38 O 3.198709 6.217320 22.618791 ( 0.0000, 0.0000, 0.0000) 39 O 1.221612 7.776857 21.405458 ( 0.0000, 0.0000, 0.0000) 40 O 5.173721 7.776941 21.405551 ( 0.0000, 0.0000, 0.0000) 41 O -0.001945 6.187129 25.779030 ( 0.0000, 0.0000, 0.0000) 42 O 4.404188 7.743563 24.791536 ( 0.0000, 0.0000, 0.0000) 43 O 1.990552 7.743513 24.792629 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000529 0.014949 21.430777 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196450 1.551223 21.447236 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197369 0.003170 24.851241 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000669 1.598682 24.689254 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000608 3.094974 21.411680 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198086 3.096704 24.862841 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000442 4.592829 24.733010 ( 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 -0.000074 6.220034 21.448937 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000228 7.772626 24.704310 ( 0.0000, 0.0000, 0.0000) 68 O 3.190660 2.956541 26.571737 ( 0.0000, 0.0000, 0.0000) 69 O 3.197449 0.157968 26.561153 ( 0.0000, 0.0000, 0.0000) 70 O 1.961676 1.563595 24.601186 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197537 6.204491 24.972108 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197513 7.749398 21.499028 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197501 4.682074 21.501672 ( 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 19:52:14 -2.15 +inf -533.283187 3 1 iter: 2 19:53:09 -1.42 -2.13 -616.582939 36 1 iter: 3 19:54:04 -1.71 -1.26 -533.432641 37 1 iter: 4 19:54:59 -2.31 -2.12 -532.593477 4 1 iter: 5 19:55:53 -3.02 -2.44 -532.391907 3 1 iter: 6 19:56:49 -3.37 -2.79 -532.367419 3 1 iter: 7 19:57:43 -3.57 -3.04 -532.369887 2 1 iter: 8 19:58:38 -4.14 -3.16 -532.391747 2 1 iter: 9 19:59:33 -4.19 -2.71 -532.360020 3 1 iter: 10 20:00:28 -4.48 -3.28 -532.363566 3 1 iter: 11 20:01:23 -4.48 -3.29 -532.362267 3 1 iter: 12 20:02:18 -4.55 -3.15 -532.359820 3 1 iter: 13 20:03:13 -4.81 -3.27 -532.357589 3 1 iter: 14 20:04:08 -4.50 -3.29 -532.421279 3 1 iter: 15 20:05:03 -4.41 -2.59 -532.354556 3 1 iter: 16 20:05:58 -5.06 -3.49 -532.352015 2 1 iter: 17 20:06:53 -5.32 -3.76 -532.351477 2 1 iter: 18 20:07:49 -5.76 -3.83 -532.351446 3 1 iter: 19 20:08:43 -6.04 -3.99 -532.351139 2 1 iter: 20 20:09:39 -6.20 -4.21 -532.351423 2 1 iter: 21 20:10:33 -6.54 -4.26 -532.351275 2 1 iter: 22 20:11:28 -6.65 -4.22 -532.352191 2 1 iter: 23 20:12:23 -6.82 -4.03 -532.351700 2 1 iter: 24 20:13:19 -7.20 -4.36 -532.351698 2 1 iter: 25 20:14:13 -7.19 -4.32 -532.351674 2 1 iter: 26 20:15:08 -7.26 -4.45 -532.351913 2 1 iter: 27 20:16:03 -7.36 -4.39 -532.351766 2 1 iter: 28 20:16:58 -7.54 -4.56 -532.352127 2 1 Converged after 28 iterations. Dipole moment: (-60.102883, -54.440741, -0.262998) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +411.641947 Potential: -576.883474 External: +0.000000 XC: -390.360430 Entropy (-ST): -1.885379 Local: +24.192519 -------------------------- Free energy: -533.294816 Extrapolated: -532.352127 Dipole-layer corrected work functions: 5.686036, 6.483949 eV Fermi level: -6.08499 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17556 0.47474 0 337 -6.16024 0.45314 0 338 -6.14613 0.43217 0 339 -6.01317 0.21853 1 336 -6.14978 0.43768 1 337 -6.11649 0.38540 1 338 -6.05695 0.28690 1 339 -6.03511 0.25188 No gap Forces in eV/Ang: 0 O -0.00000 0.00150 -0.34236 1 O 0.00005 0.03609 0.49425 2 O -0.46041 0.00093 -0.66409 3 O 0.46041 0.00093 -0.66402 4 O 0.00394 -0.11104 0.16237 5 O -0.00234 0.08225 0.39970 6 O -0.07834 -0.00024 -0.08374 7 O 0.07804 -0.00037 -0.08500 8 O -0.00876 0.00431 -0.00065 9 O 0.01007 -0.32993 -0.06121 10 O 0.08348 0.00839 0.03457 11 O -0.08554 0.01314 0.04534 12 O 0.00680 -0.08704 -0.17111 13 O 0.05423 -0.02818 0.01829 14 O 0.00001 -0.00279 -0.34960 15 O 0.00024 -0.03116 0.49508 16 O -0.45947 -0.00414 -0.65087 17 O 0.45947 -0.00420 -0.65094 18 O 0.00385 0.11256 0.16584 19 O -0.00246 -0.10435 0.34382 20 O -0.07252 0.01414 -0.05943 21 O 0.07244 0.01533 -0.05968 22 O -0.00545 -0.00146 0.02983 23 O 0.01052 0.38419 -0.02183 24 O 0.20145 0.00154 0.02471 25 O -0.20546 0.00133 0.02747 26 O 0.00516 0.04773 -0.22793 27 O 0.20364 -0.16115 0.25993 28 O -0.21116 -0.16400 0.25329 29 O -0.00013 -0.00090 -0.29927 30 O -0.00025 0.00324 0.54974 31 O -0.46009 0.00407 -0.65054 32 O 0.46007 0.00413 -0.65063 33 O -0.00396 0.00660 0.64502 34 O -0.00022 0.01102 0.52933 35 O -0.06910 -0.01701 -0.06747 36 O 0.06916 -0.01805 -0.06752 37 O -0.00471 -0.04013 0.07602 38 O -0.00620 -0.02197 1.53376 39 O 0.19030 0.00671 0.03476 40 O -0.19226 0.00462 0.03614 41 O 0.01078 0.02443 -0.01222 42 O 0.24459 0.14004 0.26225 43 O -0.24004 0.14572 0.26480 44 O -0.00005 0.02635 1.43690 45 O 0.00001 -0.02631 1.43340 46 O 0.00009 0.00239 1.40070 47 Ru -0.00003 0.00884 1.65091 48 Ru -0.00015 0.00177 -2.38670 49 Ru -0.00013 0.08464 0.25390 50 Ru 0.00110 -0.03687 -0.37960 51 Ru 0.00056 0.07860 -0.01636 52 Ru 0.00346 -0.00460 -0.14765 53 Ru -0.00319 -0.08346 0.47270 54 Ru -0.00499 -0.00562 0.04330 55 Ru -0.00002 -0.00883 1.65035 56 Ru -0.00009 0.07150 -2.40066 57 Ru -0.00056 -0.10454 0.26253 58 Ru 0.00048 0.10665 -0.32868 59 Ru 0.00140 -0.07485 -0.00236 60 Ru -0.00765 0.09432 0.47124 61 Ru 0.00105 -0.10041 0.23307 62 Ru -0.00006 -0.00073 1.62162 63 Ru 0.00010 -0.07914 -2.40006 64 Ru 0.00029 0.00264 -0.26410 65 Ru 0.00047 -0.06616 -0.28438 66 Ru -0.00021 0.00577 -0.23551 67 Ru 0.00030 0.08581 0.28387 68 O 0.00144 0.06739 -0.30407 69 O 0.00292 -0.05805 -0.30153 70 O -0.05737 -0.02272 0.01316 71 Ru 0.00523 0.03663 -2.62309 72 Ti -0.00041 0.54933 -0.18502 73 Ti -0.00117 -0.58565 -0.14079 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197316 0.007930 20.157314 ( 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 0.000703 -0.034167 23.382285 ( 0.0000, 0.0000, 0.0000) 9 O 3.196674 -0.027271 22.761603 ( 0.0000, 0.0000, 0.0000) 10 O 1.266478 1.546958 21.427358 ( 0.0000, 0.0000, 0.0000) 11 O 5.126936 1.546970 21.428667 ( 0.0000, 0.0000, 0.0000) 12 O -0.001013 0.030196 25.775169 ( 0.0000, 0.0000, 0.0000) 13 O 4.433833 1.564970 24.602170 ( 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 3.197199 3.096307 20.157136 ( 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 0.000674 3.130754 23.351288 ( 0.0000, 0.0000, 0.0000) 23 O 3.195739 3.136202 22.749092 ( 0.0000, 0.0000, 0.0000) 24 O 1.218297 4.663902 21.404448 ( 0.0000, 0.0000, 0.0000) 25 O 5.176737 4.663873 21.404574 ( 0.0000, 0.0000, 0.0000) 26 O -0.001003 3.079776 25.936921 ( 0.0000, 0.0000, 0.0000) 27 O 4.412164 4.672158 24.784459 ( 0.0000, 0.0000, 0.0000) 28 O 1.983024 4.674261 24.785062 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198108 6.218742 20.131516 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000347 6.239564 23.376947 ( 0.0000, 0.0000, 0.0000) 38 O 3.198485 6.217153 22.634600 ( 0.0000, 0.0000, 0.0000) 39 O 1.220944 7.776867 21.405051 ( 0.0000, 0.0000, 0.0000) 40 O 5.174389 7.776945 21.405230 ( 0.0000, 0.0000, 0.0000) 41 O -0.001791 6.187316 25.780688 ( 0.0000, 0.0000, 0.0000) 42 O 4.403249 7.740714 24.798905 ( 0.0000, 0.0000, 0.0000) 43 O 1.991520 7.740759 24.800072 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000528 0.016799 21.431443 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196548 1.551422 21.443693 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197313 0.005916 24.850728 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000603 1.597931 24.689146 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000597 3.093427 21.412354 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198048 3.094161 24.862406 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000394 4.594824 24.732811 ( 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 -0.000091 6.220051 21.448729 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000233 7.771075 24.704015 ( 0.0000, 0.0000, 0.0000) 68 O 3.190723 2.957476 26.572013 ( 0.0000, 0.0000, 0.0000) 69 O 3.197499 0.157184 26.561262 ( 0.0000, 0.0000, 0.0000) 70 O 1.961655 1.563583 24.601944 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197695 6.204747 24.932109 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197523 7.748439 21.503123 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197513 4.682298 21.506471 ( 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 20:19:04 -2.09 +inf -533.966921 3 1 iter: 2 20:19:59 -0.96 -1.96 -689.410491 34 1 iter: 3 20:20:55 -1.51 -1.09 -537.743763 36 1 iter: 4 20:21:50 -1.91 -1.79 -532.785790 4 1 iter: 5 20:22:45 -2.51 -2.38 -532.778773 3 1 iter: 6 20:23:40 -2.82 -2.40 -532.627896 3 1 iter: 7 20:24:35 -2.79 -2.57 -532.677077 3 1 iter: 8 20:25:30 -3.36 -2.41 -532.503105 3 1 iter: 9 20:26:25 -3.67 -3.23 -532.514954 2 1 iter: 10 20:27:20 -3.84 -3.02 -532.496808 3 1 iter: 11 20:28:15 -4.17 -3.33 -532.501526 3 1 iter: 12 20:29:10 -4.27 -3.29 -532.497058 3 1 iter: 13 20:30:05 -4.51 -3.33 -532.502816 3 1 iter: 14 20:31:00 -4.73 -3.17 -532.494848 2 1 iter: 15 20:31:55 -4.89 -3.51 -532.493161 3 1 iter: 16 20:32:50 -5.15 -3.83 -532.492388 2 1 iter: 17 20:33:45 -5.49 -3.96 -532.492416 2 1 iter: 18 20:34:40 -5.58 -4.05 -532.491607 2 1 iter: 19 20:35:35 -5.98 -4.07 -532.493343 2 1 iter: 20 20:36:30 -6.02 -3.86 -532.491949 2 1 iter: 21 20:37:25 -6.28 -4.06 -532.492346 2 1 iter: 22 20:38:20 -6.42 -4.32 -532.492231 2 1 iter: 23 20:39:15 -6.60 -4.22 -532.492676 2 1 iter: 24 20:40:10 -6.56 -4.51 -532.492673 2 1 iter: 25 20:41:05 -7.04 -4.45 -532.492982 2 1 iter: 26 20:42:00 -7.25 -4.37 -532.492582 2 1 iter: 27 20:42:55 -7.44 -4.69 -532.492813 2 1 Converged after 27 iterations. Dipole moment: (-60.093949, -54.500802, -0.264265) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +411.791654 Potential: -577.003517 External: +0.000000 XC: -390.554728 Entropy (-ST): -1.863412 Local: +24.205484 -------------------------- Free energy: -533.424519 Extrapolated: -532.492813 Dipole-layer corrected work functions: 5.686885, 6.488643 eV Fermi level: -6.08776 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18330 0.48146 0 337 -6.16107 0.45031 0 338 -6.14761 0.43021 0 339 -6.01648 0.21932 1 336 -6.15140 0.43595 1 337 -6.12066 0.38768 1 338 -6.06032 0.28788 1 339 -6.03870 0.25317 No gap Forces in eV/Ang: 0 O -0.00000 0.00039 -0.34317 1 O 0.00003 0.03657 0.49511 2 O -0.45995 0.00098 -0.66609 3 O 0.45995 0.00098 -0.66605 4 O 0.00320 -0.14871 0.18897 5 O -0.00236 0.09041 0.40326 6 O -0.07746 -0.00054 -0.08192 7 O 0.07723 -0.00069 -0.08309 8 O -0.00700 -0.00623 0.02025 9 O 0.00739 -0.34911 -0.09672 10 O 0.06680 0.01308 0.03508 11 O -0.06635 0.01934 0.04319 12 O 0.00549 -0.09322 -0.17341 13 O 0.06392 -0.03010 -0.00153 14 O 0.00001 -0.00160 -0.35040 15 O 0.00022 -0.03192 0.49506 16 O -0.45852 -0.00418 -0.65295 17 O 0.45853 -0.00423 -0.65301 18 O 0.00332 0.15174 0.20128 19 O -0.00248 -0.11210 0.34877 20 O -0.07180 0.01297 -0.06050 21 O 0.07174 0.01404 -0.06079 22 O -0.00418 -0.00075 0.05439 23 O 0.01143 0.39164 -0.05324 24 O 0.25129 0.00063 0.03706 25 O -0.25549 0.00132 0.03914 26 O 0.00395 0.04761 -0.23860 27 O 0.27326 -0.26292 0.14621 28 O -0.28158 -0.26141 0.14475 29 O -0.00013 -0.00084 -0.29952 30 O -0.00020 0.00335 0.55993 31 O -0.45918 0.00408 -0.65258 32 O 0.45916 0.00413 -0.65267 33 O -0.00335 0.00787 0.84232 34 O -0.00032 0.01125 0.52940 35 O -0.06865 -0.01547 -0.06843 36 O 0.06871 -0.01638 -0.06851 37 O -0.00335 -0.03774 0.10159 38 O -0.00343 -0.02134 1.61025 39 O 0.23539 0.00746 0.05008 40 O -0.23791 0.00496 0.05034 41 O 0.00977 0.02838 -0.02095 42 O 0.33150 0.26727 0.15295 43 O -0.32799 0.27021 0.15139 44 O -0.00005 0.02689 1.43596 45 O 0.00001 -0.02676 1.43278 46 O 0.00008 0.00247 1.39757 47 Ru -0.00004 0.00879 1.64949 48 Ru -0.00012 0.00169 -2.39125 49 Ru -0.00010 0.07780 0.24617 50 Ru 0.00105 -0.03694 -0.38079 51 Ru 0.00061 0.05453 -0.02836 52 Ru 0.00241 -0.00807 -0.10362 53 Ru -0.00259 -0.15973 0.54305 54 Ru -0.00507 0.00237 0.03624 55 Ru -0.00003 -0.00872 1.64879 56 Ru -0.00010 0.07214 -2.40447 57 Ru -0.00054 -0.09756 0.25102 58 Ru 0.00046 0.10531 -0.32782 59 Ru 0.00149 -0.05495 -0.01014 60 Ru -0.00816 0.17186 0.53915 61 Ru 0.00169 -0.13198 0.28212 62 Ru -0.00006 -0.00075 1.61965 63 Ru 0.00009 -0.07975 -2.40373 64 Ru 0.00018 0.00164 -0.30426 65 Ru 0.00043 -0.06493 -0.28326 66 Ru -0.00007 0.00735 -0.27376 67 Ru 0.00030 0.11478 0.34648 68 O 0.00067 0.05252 -0.30297 69 O 0.00288 -0.04097 -0.29621 70 O -0.06585 -0.02640 -0.00658 71 Ru 0.00100 0.01978 -2.59769 72 Ti -0.00059 0.69178 -0.28469 73 Ti -0.00153 -0.72857 -0.23881 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197387 0.007871 20.157621 ( 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 0.000512 -0.033864 23.381642 ( 0.0000, 0.0000, 0.0000) 9 O 3.196870 -0.029914 22.762664 ( 0.0000, 0.0000, 0.0000) 10 O 1.268740 1.547025 21.427829 ( 0.0000, 0.0000, 0.0000) 11 O 5.124750 1.547064 21.429222 ( 0.0000, 0.0000, 0.0000) 12 O -0.000864 0.029764 25.774512 ( 0.0000, 0.0000, 0.0000) 13 O 4.433820 1.564869 24.602877 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197249 3.096279 20.156951 ( 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 0.000543 3.130737 23.350882 ( 0.0000, 0.0000, 0.0000) 23 O 3.195871 3.139473 22.750745 ( 0.0000, 0.0000, 0.0000) 24 O 1.217640 4.664016 21.403991 ( 0.0000, 0.0000, 0.0000) 25 O 5.177350 4.663950 21.404212 ( 0.0000, 0.0000, 0.0000) 26 O -0.000888 3.080074 25.935846 ( 0.0000, 0.0000, 0.0000) 27 O 4.411420 4.674289 24.791044 ( 0.0000, 0.0000, 0.0000) 28 O 1.983645 4.676406 24.791707 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198039 6.218866 20.130847 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000236 6.239189 23.376246 ( 0.0000, 0.0000, 0.0000) 38 O 3.198265 6.217009 22.649917 ( 0.0000, 0.0000, 0.0000) 39 O 1.220438 7.776880 21.404703 ( 0.0000, 0.0000, 0.0000) 40 O 5.174891 7.776952 21.404966 ( 0.0000, 0.0000, 0.0000) 41 O -0.001648 6.187541 25.782423 ( 0.0000, 0.0000, 0.0000) 42 O 4.402702 7.738597 24.805634 ( 0.0000, 0.0000, 0.0000) 43 O 1.992074 7.738707 24.806822 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000526 0.018587 21.432072 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196642 1.551614 21.440268 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197261 0.008462 24.850478 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000536 1.597203 24.688930 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000584 3.091927 21.413014 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198010 3.091894 24.862237 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000348 4.596804 24.732718 ( 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 -0.000108 6.220078 21.448420 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000239 7.769569 24.703919 ( 0.0000, 0.0000, 0.0000) 68 O 3.190785 2.958311 26.572402 ( 0.0000, 0.0000, 0.0000) 69 O 3.197550 0.156531 26.561511 ( 0.0000, 0.0000, 0.0000) 70 O 1.961578 1.563563 24.602575 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197823 6.204623 24.892109 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197532 7.747966 21.506967 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197524 4.681999 21.511050 ( 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 20:45:01 -2.12 +inf -532.816027 3 1 iter: 2 20:45:56 -2.23 -2.43 -545.844410 3 1 iter: 3 20:46:51 -2.48 -1.57 -532.862122 4 1 iter: 4 20:47:46 -3.06 -2.36 -532.748416 4 1 iter: 5 20:48:41 -3.79 -2.61 -532.673304 3 1 iter: 6 20:49:36 -4.00 -2.84 -532.642800 3 1 iter: 7 20:50:31 -4.43 -3.25 -532.639287 3 1 iter: 8 20:51:26 -4.76 -3.35 -532.646645 2 1 iter: 9 20:52:21 -4.48 -3.09 -532.632670 3 1 iter: 10 20:53:16 -4.70 -3.21 -532.631190 2 1 iter: 11 20:54:11 -4.97 -3.28 -532.634045 2 1 iter: 12 20:55:06 -5.13 -3.59 -532.630991 3 1 iter: 13 20:56:01 -5.40 -3.55 -532.631530 3 1 iter: 14 20:56:56 -5.71 -3.82 -532.630060 2 1 iter: 15 20:57:51 -5.71 -3.78 -532.632017 2 1 iter: 16 20:58:46 -6.10 -3.73 -532.632236 2 1 iter: 17 20:59:41 -6.02 -3.70 -532.629808 2 1 iter: 18 21:00:36 -6.27 -3.96 -532.631133 2 1 iter: 19 21:01:31 -6.47 -4.11 -532.631107 2 1 iter: 20 21:02:26 -6.53 -3.92 -532.630978 2 1 iter: 21 21:03:21 -6.82 -4.29 -532.630659 2 1 iter: 22 21:04:16 -6.98 -4.37 -532.631474 2 1 iter: 23 21:05:11 -6.76 -4.06 -532.631039 2 1 iter: 24 21:06:06 -6.99 -4.65 -532.630701 2 1 iter: 25 21:07:01 -7.34 -4.35 -532.630788 2 1 iter: 26 21:07:56 -7.52 -4.54 -532.631066 2 1 Converged after 26 iterations. Dipole moment: (-60.085267, -54.519436, -0.266004) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +412.009092 Potential: -577.198204 External: +0.000000 XC: -390.738778 Entropy (-ST): -1.842003 Local: +24.217826 -------------------------- Free energy: -533.552067 Extrapolated: -532.631066 Dipole-layer corrected work functions: 5.687885, 6.494918 eV Fermi level: -6.09140 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.19175 0.48783 0 337 -6.16290 0.44767 0 338 -6.14959 0.42766 0 339 -6.02087 0.22043 1 336 -6.15314 0.43309 1 337 -6.12523 0.38918 1 338 -6.06436 0.28854 1 339 -6.04367 0.25527 No gap Forces in eV/Ang: 0 O 0.00000 -0.00065 -0.34540 1 O 0.00001 0.03663 0.49409 2 O -0.46114 0.00101 -0.66621 3 O 0.46113 0.00101 -0.66617 4 O 0.00261 -0.17663 0.21189 5 O -0.00237 0.09842 0.40481 6 O -0.07688 -0.00080 -0.08176 7 O 0.07671 -0.00099 -0.08277 8 O -0.00554 -0.01323 0.03490 9 O 0.00512 -0.36599 -0.12556 10 O 0.05213 0.01823 0.03433 11 O -0.04941 0.02431 0.03854 12 O 0.00448 -0.09509 -0.17768 13 O 0.06635 -0.03202 -0.02050 14 O 0.00001 -0.00042 -0.35260 15 O 0.00021 -0.03228 0.49300 16 O -0.45935 -0.00418 -0.65321 17 O 0.45936 -0.00424 -0.65327 18 O 0.00294 0.18169 0.23114 19 O -0.00249 -0.11942 0.35142 20 O -0.07142 0.01217 -0.06278 21 O 0.07137 0.01312 -0.06309 22 O -0.00320 0.00145 0.07255 23 O 0.01139 0.40565 -0.07674 24 O 0.29341 0.00066 0.04807 25 O -0.29789 0.00211 0.04972 26 O 0.00306 0.04474 -0.25114 27 O 0.33581 -0.31719 0.07485 28 O -0.34212 -0.31282 0.07811 29 O -0.00012 -0.00075 -0.30111 30 O -0.00015 0.00338 0.56824 31 O -0.46003 0.00409 -0.65279 32 O 0.46001 0.00414 -0.65287 33 O -0.00271 0.01036 0.99852 34 O -0.00045 0.01164 0.52890 35 O -0.06848 -0.01434 -0.07056 36 O 0.06856 -0.01511 -0.07063 37 O -0.00243 -0.03762 0.12247 38 O -0.00576 -0.02248 1.81878 39 O 0.27360 0.00719 0.06338 40 O -0.27668 0.00434 0.06278 41 O 0.00859 0.03041 -0.03151 42 O 0.38916 0.34070 0.03029 43 O -0.38361 0.33933 0.02465 44 O -0.00005 0.02701 1.43196 45 O 0.00000 -0.02680 1.42910 46 O 0.00008 0.00253 1.39090 47 Ru -0.00004 0.00859 1.65056 48 Ru -0.00008 0.00156 -2.39957 49 Ru -0.00007 0.07186 0.23416 50 Ru 0.00098 -0.03691 -0.38454 51 Ru 0.00082 0.02415 -0.03693 52 Ru 0.00156 -0.01196 -0.05774 53 Ru -0.00200 -0.21966 0.62823 54 Ru -0.00496 0.01094 0.03931 55 Ru -0.00002 -0.00852 1.64981 56 Ru -0.00010 0.07249 -2.41306 57 Ru -0.00053 -0.09147 0.23567 58 Ru 0.00044 0.10351 -0.32944 59 Ru 0.00170 -0.02882 -0.01522 60 Ru -0.00870 0.23094 0.62129 61 Ru 0.00222 -0.16379 0.34065 62 Ru -0.00005 -0.00075 1.62032 63 Ru 0.00009 -0.07993 -2.41225 64 Ru 0.00007 0.00083 -0.33153 65 Ru 0.00040 -0.06345 -0.28455 66 Ru 0.00011 0.00796 -0.30696 67 Ru 0.00021 0.14859 0.41373 68 O 0.00033 0.03794 -0.30508 69 O 0.00288 -0.02345 -0.29704 70 O -0.06732 -0.02963 -0.02547 71 Ru -0.00304 0.04055 -2.57435 72 Ti -0.00073 0.82345 -0.38061 73 Ti -0.00185 -0.86184 -0.33361 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197456 0.007730 20.157965 ( 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 0.000324 -0.033599 23.381041 ( 0.0000, 0.0000, 0.0000) 9 O 3.197057 -0.032492 22.763678 ( 0.0000, 0.0000, 0.0000) 10 O 1.270984 1.547130 21.428284 ( 0.0000, 0.0000, 0.0000) 11 O 5.122613 1.547185 21.429719 ( 0.0000, 0.0000, 0.0000) 12 O -0.000717 0.029359 25.773900 ( 0.0000, 0.0000, 0.0000) 13 O 4.433774 1.564773 24.603487 ( 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 3.197297 3.096344 20.156812 ( 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 0.000413 3.130756 23.350529 ( 0.0000, 0.0000, 0.0000) 23 O 3.196001 3.142684 22.752389 ( 0.0000, 0.0000, 0.0000) 24 O 1.217053 4.664135 21.403556 ( 0.0000, 0.0000, 0.0000) 25 O 5.177892 4.664035 21.403874 ( 0.0000, 0.0000, 0.0000) 26 O -0.000774 3.080337 25.934784 ( 0.0000, 0.0000, 0.0000) 27 O 4.410809 4.676605 24.797609 ( 0.0000, 0.0000, 0.0000) 28 O 1.984151 4.678757 24.798385 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197972 6.219011 20.130446 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000126 6.238823 23.375557 ( 0.0000, 0.0000, 0.0000) 38 O 3.197993 6.216865 22.666344 ( 0.0000, 0.0000, 0.0000) 39 O 1.219991 7.776884 21.404387 ( 0.0000, 0.0000, 0.0000) 40 O 5.175330 7.776951 21.404734 ( 0.0000, 0.0000, 0.0000) 41 O -0.001515 6.187774 25.784196 ( 0.0000, 0.0000, 0.0000) 42 O 4.402171 7.736513 24.811663 ( 0.0000, 0.0000, 0.0000) 43 O 1.992628 7.736648 24.812828 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000521 0.020237 21.432705 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196736 1.551795 21.436991 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197212 0.010988 24.850564 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000471 1.596500 24.688726 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000569 3.090552 21.413691 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197973 3.089679 24.862397 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000300 4.598763 24.732823 ( 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 -0.000124 6.220103 21.448077 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000247 7.768154 24.704044 ( 0.0000, 0.0000, 0.0000) 68 O 3.190850 2.959060 26.572901 ( 0.0000, 0.0000, 0.0000) 69 O 3.197601 0.155999 26.561863 ( 0.0000, 0.0000, 0.0000) 70 O 1.961536 1.563543 24.603110 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197929 6.204613 24.852109 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197541 7.747806 21.510617 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197535 4.681348 21.515453 ( 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 21:10:06 -2.11 +inf -533.214289 3 1 iter: 2 21:11:03 -1.74 -2.31 -582.587308 28 1 iter: 3 21:12:02 -2.01 -1.35 -532.896265 37 1 iter: 4 21:12:57 -2.70 -2.61 -532.814441 3 1 iter: 5 21:13:52 -3.40 -2.80 -532.776600 3 1 iter: 6 21:14:47 -3.83 -3.16 -532.774634 3 1 iter: 7 21:15:42 -4.10 -3.32 -532.769509 3 1 iter: 8 21:16:37 -4.31 -3.38 -532.778047 2 1 iter: 9 21:17:32 -4.38 -2.89 -532.783335 2 1 iter: 10 21:18:27 -4.59 -3.03 -532.782198 3 1 iter: 11 21:19:22 -4.90 -3.05 -532.774116 3 1 iter: 12 21:20:17 -4.96 -3.16 -532.768177 2 1 iter: 13 21:21:13 -5.17 -3.41 -532.768396 2 1 iter: 14 21:22:08 -5.15 -3.38 -532.762082 2 1 iter: 15 21:23:03 -5.66 -3.50 -532.763677 2 1 iter: 16 21:23:58 -5.93 -4.05 -532.763851 2 1 iter: 17 21:24:53 -6.21 -4.11 -532.763123 2 1 iter: 18 21:25:49 -6.45 -4.18 -532.763333 2 1 iter: 19 21:26:43 -6.54 -4.16 -532.764264 2 1 iter: 20 21:27:39 -6.89 -4.00 -532.763795 2 1 iter: 21 21:28:34 -6.69 -4.32 -532.763276 2 1 iter: 22 21:29:29 -6.74 -4.22 -532.763937 2 1 iter: 23 21:30:24 -6.90 -4.56 -532.763712 2 1 iter: 24 21:31:19 -7.53 -4.70 -532.763608 2 1 Converged after 24 iterations. Dipole moment: (-60.076796, -54.525173, -0.268238) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +412.200291 Potential: -577.377046 External: +0.000000 XC: -390.901595 Entropy (-ST): -1.823900 Local: +24.226692 -------------------------- Free energy: -533.675558 Extrapolated: -532.763608 Dipole-layer corrected work functions: 5.687638, 6.501448 eV Fermi level: -6.09454 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.19907 0.49324 0 337 -6.16533 0.44662 0 338 -6.15069 0.42454 0 339 -6.02446 0.22109 1 336 -6.15466 0.43062 1 337 -6.12920 0.39053 1 338 -6.06811 0.28954 1 339 -6.04809 0.25727 No gap Forces in eV/Ang: 0 O 0.00000 -0.00151 -0.34528 1 O -0.00001 0.03699 0.49528 2 O -0.46105 0.00106 -0.66614 3 O 0.46103 0.00106 -0.66611 4 O 0.00194 -0.20468 0.22958 5 O -0.00235 0.10524 0.40805 6 O -0.07731 -0.00103 -0.07948 7 O 0.07720 -0.00124 -0.08035 8 O -0.00387 -0.02274 0.05053 9 O 0.00219 -0.36485 -0.15816 10 O 0.03319 0.02243 0.02837 11 O -0.02954 0.02837 0.02924 12 O 0.00333 -0.10044 -0.17873 13 O 0.07429 -0.03211 -0.04155 14 O 0.00000 0.00056 -0.35243 15 O 0.00019 -0.03295 0.49312 16 O -0.45885 -0.00425 -0.65341 17 O 0.45886 -0.00430 -0.65346 18 O 0.00253 0.21213 0.25658 19 O -0.00246 -0.12546 0.35585 20 O -0.07143 0.01137 -0.06372 21 O 0.07138 0.01221 -0.06405 22 O -0.00209 0.00612 0.09286 23 O 0.00993 0.40024 -0.10277 24 O 0.33101 -0.00071 0.05761 25 O -0.33572 0.00146 0.05880 26 O 0.00208 0.04341 -0.25911 27 O 0.38083 -0.36467 -0.01454 28 O -0.37988 -0.36382 -0.01911 29 O -0.00011 -0.00060 -0.30038 30 O -0.00011 0.00327 0.57869 31 O -0.45955 0.00413 -0.65293 32 O 0.45953 0.00418 -0.65301 33 O -0.00201 0.01206 1.13695 34 O -0.00054 0.01217 0.52809 35 O -0.06880 -0.01324 -0.07132 36 O 0.06888 -0.01391 -0.07138 37 O -0.00152 -0.03554 0.13868 38 O -0.00062 -0.02032 1.74599 39 O 0.30722 0.00825 0.07463 40 O -0.31089 0.00522 0.07320 41 O 0.00697 0.03329 -0.04241 42 O 0.42761 0.39324 -0.09180 43 O -0.42144 0.39056 -0.09395 44 O -0.00004 0.02748 1.43397 45 O 0.00000 -0.02713 1.43146 46 O 0.00008 0.00253 1.39105 47 Ru -0.00003 0.00846 1.65286 48 Ru -0.00004 0.00147 -2.39791 49 Ru -0.00002 0.06587 0.22730 50 Ru 0.00090 -0.03683 -0.38453 51 Ru 0.00116 0.00213 -0.04634 52 Ru 0.00093 -0.01551 -0.02000 53 Ru -0.00137 -0.26912 0.70146 54 Ru -0.00488 0.01773 0.03699 55 Ru -0.00002 -0.00834 1.65209 56 Ru -0.00010 0.07269 -2.41215 57 Ru -0.00050 -0.08528 0.22538 58 Ru 0.00044 0.10086 -0.32777 59 Ru 0.00200 -0.01060 -0.02237 60 Ru -0.00906 0.28035 0.69672 61 Ru 0.00266 -0.18788 0.39432 62 Ru -0.00005 -0.00079 1.62187 63 Ru 0.00009 -0.07993 -2.41125 64 Ru -0.00003 0.00013 -0.34850 65 Ru 0.00038 -0.06129 -0.28281 66 Ru 0.00027 0.00859 -0.33472 67 Ru 0.00019 0.17794 0.47443 68 O 0.00004 0.02215 -0.30400 69 O 0.00274 -0.00672 -0.29405 70 O -0.07428 -0.03108 -0.04614 71 Ru -0.00653 0.06869 -2.40798 72 Ti -0.00090 0.93495 -0.46503 73 Ti -0.00215 -0.97352 -0.41737 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197525 0.007355 20.158444 ( 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 0.000140 -0.033420 23.380532 ( 0.0000, 0.0000, 0.0000) 9 O 3.197229 -0.035046 22.764476 ( 0.0000, 0.0000, 0.0000) 10 O 1.273183 1.547277 21.428674 ( 0.0000, 0.0000, 0.0000) 11 O 5.120534 1.547341 21.430117 ( 0.0000, 0.0000, 0.0000) 12 O -0.000571 0.028858 25.773247 ( 0.0000, 0.0000, 0.0000) 13 O 4.433823 1.564685 24.603941 ( 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 3.197345 3.096667 20.156843 ( 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 0.000284 3.130850 23.350329 ( 0.0000, 0.0000, 0.0000) 23 O 3.196118 3.145886 22.753919 ( 0.0000, 0.0000, 0.0000) 24 O 1.216713 4.664241 21.403162 ( 0.0000, 0.0000, 0.0000) 25 O 5.178183 4.664109 21.403581 ( 0.0000, 0.0000, 0.0000) 26 O -0.000660 3.080616 25.933606 ( 0.0000, 0.0000, 0.0000) 27 O 4.410375 4.678929 24.803907 ( 0.0000, 0.0000, 0.0000) 28 O 1.984575 4.681052 24.804673 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197907 6.219177 20.130918 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000016 6.238464 23.374913 ( 0.0000, 0.0000, 0.0000) 38 O 3.197771 6.216749 22.681447 ( 0.0000, 0.0000, 0.0000) 39 O 1.219764 7.776904 21.404127 ( 0.0000, 0.0000, 0.0000) 40 O 5.175543 7.776964 21.404558 ( 0.0000, 0.0000, 0.0000) 41 O -0.001393 6.188051 25.785981 ( 0.0000, 0.0000, 0.0000) 42 O 4.401710 7.734459 24.816951 ( 0.0000, 0.0000, 0.0000) 43 O 1.993115 7.734616 24.818156 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000512 0.021863 21.433301 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196833 1.551959 21.433734 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197165 0.013434 24.851323 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000402 1.595808 24.688486 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000549 3.089187 21.414342 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197931 3.087592 24.863289 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000252 4.600681 24.733360 ( 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 -0.000141 6.220132 21.447529 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000255 7.766897 24.704655 ( 0.0000, 0.0000, 0.0000) 68 O 3.190919 2.959720 26.573362 ( 0.0000, 0.0000, 0.0000) 69 O 3.197653 0.155573 26.562182 ( 0.0000, 0.0000, 0.0000) 70 O 1.961402 1.563524 24.603490 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.198015 6.204892 24.812111 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197550 7.748383 21.513894 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197545 4.679908 21.519535 ( 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 21:33:25 -2.12 +inf -534.187375 3 1 iter: 2 21:34:20 -1.26 -2.07 -647.192893 37 1 iter: 3 21:35:15 -1.60 -1.17 -533.337809 35 1 iter: 4 21:36:10 -2.28 -2.30 -533.148733 3 1 iter: 5 21:37:05 -2.89 -2.38 -532.930853 3 1 iter: 6 21:38:00 -3.24 -2.75 -532.898479 3 1 iter: 7 21:38:55 -3.50 -3.20 -532.893940 3 1 iter: 8 21:39:50 -4.04 -3.34 -532.905813 3 1 iter: 9 21:40:45 -4.21 -2.81 -532.888414 3 1 iter: 10 21:41:40 -4.20 -3.11 -532.895110 3 1 iter: 11 21:42:35 -4.53 -3.15 -532.888304 2 1 iter: 12 21:43:30 -4.72 -3.47 -532.886862 3 1 iter: 13 21:44:25 -4.90 -3.38 -532.885154 3 1 iter: 14 21:45:20 -5.08 -3.71 -532.884620 3 1 iter: 15 21:46:15 -5.23 -3.72 -532.881965 2 1 iter: 16 21:47:10 -5.67 -3.43 -532.883261 2 1 iter: 17 21:48:05 -5.75 -4.08 -532.883895 2 1 iter: 18 21:49:00 -5.99 -4.08 -532.883381 2 1 iter: 19 21:49:55 -6.33 -4.21 -532.883463 2 1 iter: 20 21:50:50 -6.54 -4.21 -532.883930 2 1 iter: 21 21:51:45 -6.78 -4.09 -532.883424 2 1 iter: 22 21:52:40 -6.70 -4.38 -532.883462 2 1 iter: 23 21:53:35 -6.61 -4.38 -532.883833 2 1 iter: 24 21:54:31 -6.83 -4.49 -532.883448 2 1 iter: 25 21:55:26 -7.20 -4.56 -532.883528 2 1 iter: 26 21:56:21 -7.48 -4.52 -532.883723 2 1 Converged after 26 iterations. Dipole moment: (-60.069117, -54.490528, -0.270931) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +412.691899 Potential: -577.828311 External: +0.000000 XC: -391.077117 Entropy (-ST): -1.809984 Local: +24.234798 -------------------------- Free energy: -533.788715 Extrapolated: -532.883723 Dipole-layer corrected work functions: 5.686486, 6.508468 eV Fermi level: -6.09748 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.20602 0.49834 0 337 -6.16836 0.44677 0 338 -6.15068 0.41997 0 339 -6.02839 0.22256 1 336 -6.15605 0.42826 1 337 -6.13322 0.39229 1 338 -6.07199 0.29109 1 339 -6.05147 0.25797 No gap Forces in eV/Ang: 0 O 0.00000 -0.00261 -0.34427 1 O -0.00003 0.03726 0.49775 2 O -0.46095 0.00111 -0.66513 3 O 0.46092 0.00109 -0.66510 4 O 0.00136 -0.22408 0.24010 5 O -0.00228 0.11278 0.41194 6 O -0.07740 -0.00125 -0.07613 7 O 0.07735 -0.00149 -0.07686 8 O -0.00234 -0.02897 0.06091 9 O 0.00008 -0.36581 -0.17756 10 O 0.01613 0.02584 0.02354 11 O -0.01122 0.03155 0.02115 12 O 0.00224 -0.10093 -0.17625 13 O 0.07593 -0.03160 -0.06315 14 O -0.00000 0.00176 -0.35131 15 O 0.00017 -0.03358 0.49443 16 O -0.45831 -0.00427 -0.65265 17 O 0.45832 -0.00434 -0.65271 18 O 0.00221 0.23478 0.27468 19 O -0.00241 -0.13191 0.36048 20 O -0.07102 0.01100 -0.06355 21 O 0.07098 0.01172 -0.06393 22 O -0.00113 0.01249 0.11035 23 O 0.00703 0.39662 -0.11427 24 O 0.35733 0.00099 0.06783 25 O -0.36217 0.00377 0.06862 26 O 0.00127 0.03967 -0.26315 27 O 0.39713 -0.39526 -0.14011 28 O -0.39584 -0.39691 -0.15028 29 O -0.00010 -0.00035 -0.29865 30 O -0.00008 0.00313 0.59019 31 O -0.45903 0.00417 -0.65213 32 O 0.45902 0.00421 -0.65221 33 O -0.00143 0.01423 1.23404 34 O -0.00068 0.01265 0.52828 35 O -0.06858 -0.01256 -0.07105 36 O 0.06867 -0.01310 -0.07113 37 O -0.00073 -0.03454 0.15064 38 O -0.00043 -0.01876 1.70714 39 O 0.33005 0.00657 0.08607 40 O -0.33410 0.00338 0.08380 41 O 0.00556 0.03500 -0.05478 42 O 0.44304 0.41950 -0.19978 43 O -0.43631 0.41811 -0.20311 44 O -0.00004 0.02821 1.43747 45 O 0.00000 -0.02772 1.43535 46 O 0.00007 0.00254 1.39345 47 Ru -0.00002 0.00842 1.65475 48 Ru -0.00001 0.00137 -2.39175 49 Ru 0.00002 0.06045 0.22100 50 Ru 0.00081 -0.03688 -0.38370 51 Ru 0.00144 -0.02347 -0.05001 52 Ru 0.00030 -0.01868 0.02536 53 Ru -0.00054 -0.30550 0.75612 54 Ru -0.00471 0.02207 0.04405 55 Ru -0.00001 -0.00828 1.65401 56 Ru -0.00010 0.07294 -2.40640 57 Ru -0.00047 -0.07947 0.21611 58 Ru 0.00043 0.09801 -0.32587 59 Ru 0.00222 0.01068 -0.02413 60 Ru -0.00884 0.31879 0.75556 61 Ru 0.00318 -0.20900 0.45519 62 Ru -0.00004 -0.00078 1.62338 63 Ru 0.00009 -0.07981 -2.40548 64 Ru -0.00010 -0.00034 -0.34532 65 Ru 0.00034 -0.05876 -0.28103 66 Ru 0.00030 0.00967 -0.34976 67 Ru 0.00017 0.20297 0.53398 68 O -0.00028 0.00243 -0.28748 69 O 0.00267 0.01187 -0.27753 70 O -0.07506 -0.03154 -0.06730 71 Ru -0.00977 0.08328 -2.16281 72 Ti -0.00098 1.01787 -0.53526 73 Ti -0.00236 -1.05480 -0.49022 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197596 0.006784 20.159049 ( 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 -0.000047 -0.033290 23.380051 ( 0.0000, 0.0000, 0.0000) 9 O 3.197399 -0.037757 22.765195 ( 0.0000, 0.0000, 0.0000) 10 O 1.275394 1.547465 21.429024 ( 0.0000, 0.0000, 0.0000) 11 O 5.118464 1.547532 21.430442 ( 0.0000, 0.0000, 0.0000) 12 O -0.000422 0.028282 25.772522 ( 0.0000, 0.0000, 0.0000) 13 O 4.433911 1.564600 24.604215 ( 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 3.197398 3.097226 20.157044 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000153 3.131053 23.350278 ( 0.0000, 0.0000, 0.0000) 23 O 3.196203 3.149276 22.755522 ( 0.0000, 0.0000, 0.0000) 24 O 1.216589 4.664379 21.402843 ( 0.0000, 0.0000, 0.0000) 25 O 5.178251 4.664216 21.403368 ( 0.0000, 0.0000, 0.0000) 26 O -0.000542 3.080900 25.932249 ( 0.0000, 0.0000, 0.0000) 27 O 4.409809 4.681420 24.809454 ( 0.0000, 0.0000, 0.0000) 28 O 1.985125 4.683458 24.810108 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197841 6.219376 20.132096 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000100 6.238081 23.374300 ( 0.0000, 0.0000, 0.0000) 38 O 3.197525 6.216646 22.696283 ( 0.0000, 0.0000, 0.0000) 39 O 1.219721 7.776903 21.403957 ( 0.0000, 0.0000, 0.0000) 40 O 5.175566 7.776956 21.404471 ( 0.0000, 0.0000, 0.0000) 41 O -0.001275 6.188372 25.787751 ( 0.0000, 0.0000, 0.0000) 42 O 4.401121 7.732149 24.821694 ( 0.0000, 0.0000, 0.0000) 43 O 1.993732 7.732366 24.822933 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000497 0.023436 21.433932 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196935 1.552107 21.430561 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197122 0.015933 24.852786 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000329 1.595089 24.688364 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000524 3.087851 21.415045 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197890 3.085548 24.864983 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000206 4.602541 24.734611 ( 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 -0.000159 6.220175 21.446821 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000264 7.765797 24.705946 ( 0.0000, 0.0000, 0.0000) 68 O 3.190993 2.960245 26.573882 ( 0.0000, 0.0000, 0.0000) 69 O 3.197709 0.155277 26.562541 ( 0.0000, 0.0000, 0.0000) 70 O 1.961227 1.563509 24.603689 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.198083 6.205277 24.772112 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197558 7.749649 21.516854 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197554 4.677730 21.523326 ( 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 21:58:27 -2.11 +inf -533.098417 3 1 iter: 2 21:59:22 -2.54 -2.65 -535.990155 4 1 iter: 3 22:00:17 -2.77 -1.82 -533.857938 4 1 iter: 4 22:01:12 -3.26 -2.15 -533.012861 3 1 iter: 5 22:02:07 -3.93 -3.10 -533.032445 3 1 iter: 6 22:03:02 -4.33 -2.85 -533.002004 3 1 iter: 7 22:03:57 -4.53 -3.18 -532.992223 3 1 iter: 8 22:04:52 -4.94 -3.20 -532.990828 2 1 iter: 9 22:05:47 -5.03 -3.24 -532.989445 3 1 iter: 10 22:06:42 -4.97 -3.36 -532.988947 3 1 iter: 11 22:07:37 -4.84 -3.50 -532.994584 3 1 iter: 12 22:08:32 -5.38 -3.29 -532.987325 2 1 iter: 13 22:09:27 -5.36 -3.77 -532.990664 2 1 iter: 14 22:10:22 -5.36 -3.52 -532.989462 2 1 iter: 15 22:11:17 -5.57 -3.65 -532.987815 3 1 iter: 16 22:12:12 -6.00 -3.89 -532.987534 2 1 iter: 17 22:13:07 -6.28 -4.03 -532.987923 2 1 iter: 18 22:14:02 -6.36 -4.01 -532.986911 2 1 iter: 19 22:14:57 -6.62 -4.16 -532.987869 2 1 iter: 20 22:15:52 -6.88 -4.12 -532.987569 2 1 iter: 21 22:16:47 -7.02 -4.35 -532.987484 2 1 iter: 22 22:17:42 -7.04 -4.38 -532.987338 2 1 iter: 23 22:18:37 -7.05 -4.22 -532.987558 2 1 iter: 24 22:19:32 -7.16 -4.51 -532.987163 2 1 iter: 25 22:20:27 -7.24 -4.39 -532.987878 2 1 iter: 26 22:21:22 -7.26 -4.35 -532.987420 2 1 iter: 27 22:22:17 -7.16 -4.70 -532.987442 2 1 iter: 28 22:23:12 -7.32 -4.80 -532.987362 2 1 iter: 29 22:24:07 -7.78 -4.47 -532.987457 2 1 Converged after 29 iterations. Dipole moment: (-60.062463, -54.415969, -0.272400) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +413.477896 Potential: -578.540293 External: +0.000000 XC: -391.261488 Entropy (-ST): -1.801761 Local: +24.237309 -------------------------- Free energy: -533.888337 Extrapolated: -532.987457 Dipole-layer corrected work functions: 5.686740, 6.513178 eV Fermi level: -6.09996 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.21280 0.50370 0 337 -6.17012 0.44569 0 338 -6.15098 0.41657 0 339 -6.03127 0.22316 1 336 -6.15704 0.42597 1 337 -6.13609 0.39291 1 338 -6.07490 0.29178 1 339 -6.05415 0.25829 No gap Forces in eV/Ang: 0 O 0.00000 -0.00349 -0.34476 1 O -0.00005 0.03722 0.49977 2 O -0.46082 0.00112 -0.66532 3 O 0.46079 0.00112 -0.66531 4 O 0.00070 -0.23972 0.24228 5 O -0.00219 0.11932 0.41575 6 O -0.07751 -0.00141 -0.07349 7 O 0.07751 -0.00167 -0.07408 8 O -0.00075 -0.03437 0.07421 9 O -0.00137 -0.35553 -0.18768 10 O -0.00399 0.02886 0.01744 11 O 0.00949 0.03447 0.01158 12 O 0.00094 -0.10324 -0.16720 13 O 0.07651 -0.03005 -0.07809 14 O -0.00000 0.00286 -0.35179 15 O 0.00016 -0.03387 0.49523 16 O -0.45781 -0.00412 -0.65311 17 O 0.45782 -0.00416 -0.65316 18 O 0.00182 0.25403 0.28496 19 O -0.00233 -0.13733 0.36534 20 O -0.07065 0.01093 -0.06410 21 O 0.07061 0.01154 -0.06446 22 O -0.00016 0.01821 0.13164 23 O 0.00374 0.37869 -0.12292 24 O 0.37192 0.00071 0.07755 25 O -0.37679 0.00392 0.07787 26 O 0.00047 0.03992 -0.26378 27 O 0.39979 -0.42295 -0.27224 28 O -0.39595 -0.42387 -0.28043 29 O -0.00010 -0.00023 -0.29871 30 O -0.00004 0.00285 0.59944 31 O -0.45854 0.00399 -0.65257 32 O 0.45852 0.00403 -0.65263 33 O -0.00082 0.01639 1.28962 34 O -0.00079 0.01293 0.52791 35 O -0.06840 -0.01221 -0.07144 36 O 0.06849 -0.01263 -0.07149 37 O 0.00013 -0.03195 0.16366 38 O 0.00156 -0.01989 1.46506 39 O 0.34159 0.00679 0.09612 40 O -0.34590 0.00359 0.09292 41 O 0.00436 0.03632 -0.06413 42 O 0.44506 0.45180 -0.31041 43 O -0.43784 0.44952 -0.31571 44 O -0.00004 0.02832 1.43562 45 O 0.00000 -0.02785 1.43388 46 O 0.00005 0.00248 1.39045 47 Ru -0.00002 0.00797 1.65516 48 Ru 0.00000 0.00122 -2.39170 49 Ru 0.00008 0.05475 0.21185 50 Ru 0.00070 -0.03687 -0.38516 51 Ru 0.00165 -0.05402 -0.05232 52 Ru -0.00010 -0.02149 0.06363 53 Ru 0.00026 -0.33939 0.77355 54 Ru -0.00444 0.02206 0.03126 55 Ru -0.00002 -0.00780 1.65448 56 Ru -0.00011 0.07278 -2.40846 57 Ru -0.00043 -0.07338 0.20434 58 Ru 0.00043 0.09500 -0.32550 59 Ru 0.00239 0.03868 -0.02342 60 Ru -0.00875 0.35455 0.77647 61 Ru 0.00331 -0.21424 0.49650 62 Ru -0.00004 -0.00076 1.62347 63 Ru 0.00008 -0.07937 -2.40748 64 Ru -0.00018 -0.00052 -0.32752 65 Ru 0.00031 -0.05610 -0.28107 66 Ru 0.00036 0.01028 -0.35814 67 Ru 0.00019 0.21354 0.57807 68 O -0.00073 -0.01290 -0.24835 69 O 0.00259 0.02555 -0.23964 70 O -0.07459 -0.03107 -0.08160 71 Ru -0.01337 0.11623 -1.75903 72 Ti -0.00104 1.08807 -0.60162 73 Ti -0.00259 -1.12184 -0.56048 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197671 0.005853 20.159880 ( 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 -0.000242 -0.033222 23.379689 ( 0.0000, 0.0000, 0.0000) 9 O 3.197583 -0.040832 22.765854 ( 0.0000, 0.0000, 0.0000) 10 O 1.277634 1.547719 21.429335 ( 0.0000, 0.0000, 0.0000) 11 O 5.116387 1.547787 21.430682 ( 0.0000, 0.0000, 0.0000) 12 O -0.000268 0.027484 25.771642 ( 0.0000, 0.0000, 0.0000) 13 O 4.434097 1.564508 24.604350 ( 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 3.197456 3.098207 20.157547 ( 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 0.000013 3.131391 23.350552 ( 0.0000, 0.0000, 0.0000) 23 O 3.196251 3.153063 22.757207 ( 0.0000, 0.0000, 0.0000) 24 O 1.216818 4.664524 21.402652 ( 0.0000, 0.0000, 0.0000) 25 O 5.177956 4.664331 21.403291 ( 0.0000, 0.0000, 0.0000) 26 O -0.000415 3.081301 25.930473 ( 0.0000, 0.0000, 0.0000) 27 O 4.409158 4.683920 24.814052 ( 0.0000, 0.0000, 0.0000) 28 O 1.985789 4.685856 24.814591 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197771 6.219631 20.134412 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000224 6.237654 23.373852 ( 0.0000, 0.0000, 0.0000) 38 O 3.197274 6.216493 22.709106 ( 0.0000, 0.0000, 0.0000) 39 O 1.219983 7.776914 21.403933 ( 0.0000, 0.0000, 0.0000) 40 O 5.175278 7.776960 21.404529 ( 0.0000, 0.0000, 0.0000) 41 O -0.001150 6.188777 25.789534 ( 0.0000, 0.0000, 0.0000) 42 O 4.400488 7.729892 24.825741 ( 0.0000, 0.0000, 0.0000) 43 O 1.994404 7.730179 24.826993 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000477 0.024897 21.434599 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197049 1.552228 21.427287 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197083 0.018368 24.855169 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000247 1.594270 24.688096 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000491 3.086627 21.415844 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197839 3.083702 24.867706 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000157 4.604455 24.736776 ( 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 -0.000179 6.220237 21.445729 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000274 7.764791 24.708247 ( 0.0000, 0.0000, 0.0000) 68 O 3.191072 2.960714 26.574542 ( 0.0000, 0.0000, 0.0000) 69 O 3.197773 0.155036 26.563000 ( 0.0000, 0.0000, 0.0000) 70 O 1.960956 1.563487 24.603745 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.198120 6.206179 24.732123 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197567 7.752362 21.519140 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197560 4.674024 21.526509 ( 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 22:26:13 -2.10 +inf -533.628530 3 1 iter: 2 22:27:08 -1.68 -2.24 -587.270229 35 1 iter: 3 22:28:03 -1.94 -1.34 -533.604930 36 1 iter: 4 22:28:58 -2.53 -2.22 -533.143750 4 1 iter: 5 22:29:53 -3.35 -2.74 -533.084805 3 1 iter: 6 22:30:48 -3.77 -3.10 -533.078377 2 1 iter: 7 22:31:44 -4.09 -3.30 -533.072623 2 1 iter: 8 22:32:38 -4.31 -3.37 -533.072198 3 1 iter: 9 22:33:33 -4.45 -3.58 -533.083624 3 1 iter: 10 22:34:28 -5.00 -3.09 -533.073323 2 1 iter: 11 22:35:23 -5.08 -3.47 -533.068905 3 1 iter: 12 22:36:19 -5.10 -3.54 -533.071589 3 1 iter: 13 22:37:14 -5.28 -3.69 -533.071159 3 1 iter: 14 22:38:10 -5.38 -3.66 -533.069038 2 1 iter: 15 22:39:05 -5.66 -3.92 -533.069050 2 1 iter: 16 22:40:00 -5.76 -3.91 -533.070879 2 1 iter: 17 22:40:55 -6.11 -3.82 -533.069881 2 1 iter: 18 22:41:50 -6.57 -4.26 -533.069496 2 1 iter: 19 22:42:45 -6.73 -4.30 -533.069945 2 1 iter: 20 22:43:40 -6.81 -4.33 -533.070216 2 1 iter: 21 22:44:35 -6.86 -4.16 -533.069810 2 1 iter: 22 22:45:30 -6.95 -4.47 -533.069896 2 1 iter: 23 22:46:25 -7.19 -4.61 -533.069938 2 1 iter: 24 22:47:20 -7.21 -4.74 -533.069662 2 1 iter: 25 22:48:15 -7.61 -4.67 -533.069670 2 1 Converged after 25 iterations. Dipole moment: (-60.056831, -54.243246, -0.272444) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.525797 Potential: -579.465076 External: +0.000000 XC: -391.470493 Entropy (-ST): -1.797746 Local: +24.238976 -------------------------- Free energy: -533.968543 Extrapolated: -533.069670 Dipole-layer corrected work functions: 5.687522, 6.514092 eV Fermi level: -6.10081 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.21859 0.50970 0 337 -6.16996 0.44421 0 338 -6.14979 0.41337 0 339 -6.03240 0.22357 1 336 -6.15653 0.42388 1 337 -6.13711 0.39317 1 338 -6.07607 0.29232 1 339 -6.05484 0.25804 No gap Forces in eV/Ang: 0 O 0.00000 -0.00428 -0.34617 1 O -0.00007 0.03711 0.50014 2 O -0.46123 0.00115 -0.66642 3 O 0.46120 0.00115 -0.66642 4 O 0.00014 -0.24795 0.23399 5 O -0.00205 0.12627 0.41980 6 O -0.07828 -0.00150 -0.07076 7 O 0.07834 -0.00178 -0.07118 8 O 0.00067 -0.03978 0.08533 9 O -0.00190 -0.34520 -0.18446 10 O -0.02021 0.03248 0.00825 11 O 0.02770 0.03697 -0.00053 12 O -0.00020 -0.10167 -0.14770 13 O 0.06680 -0.02765 -0.08880 14 O -0.00000 0.00387 -0.35314 15 O 0.00014 -0.03405 0.49445 16 O -0.45772 -0.00395 -0.65452 17 O 0.45772 -0.00399 -0.65456 18 O 0.00142 0.26646 0.28395 19 O -0.00223 -0.14299 0.37040 20 O -0.07111 0.01100 -0.06507 21 O 0.07108 0.01149 -0.06544 22 O 0.00070 0.02519 0.15282 23 O 0.00163 0.36536 -0.12887 24 O 0.37518 0.00254 0.08627 25 O -0.38008 0.00606 0.08606 26 O -0.00019 0.03967 -0.25547 27 O 0.38220 -0.42734 -0.37688 28 O -0.37710 -0.42692 -0.38033 29 O -0.00008 -0.00016 -0.29954 30 O -0.00001 0.00262 0.60777 31 O -0.45845 0.00381 -0.65395 32 O 0.45844 0.00384 -0.65401 33 O -0.00025 0.01996 1.30240 34 O -0.00094 0.01303 0.52696 35 O -0.06898 -0.01190 -0.07238 36 O 0.06908 -0.01218 -0.07242 37 O 0.00089 -0.02898 0.17241 38 O 0.00156 -0.01357 1.24500 39 O 0.34267 0.00529 0.10425 40 O -0.34707 0.00205 0.10000 41 O 0.00366 0.03721 -0.05873 42 O 0.43329 0.46608 -0.41157 43 O -0.42662 0.46299 -0.41793 44 O -0.00003 0.02858 1.43378 45 O 0.00000 -0.02809 1.43242 46 O 0.00004 0.00240 1.38770 47 Ru -0.00002 0.00772 1.65421 48 Ru 0.00003 0.00103 -2.39609 49 Ru 0.00013 0.04864 0.19907 50 Ru 0.00057 -0.03681 -0.38762 51 Ru 0.00184 -0.08855 -0.05318 52 Ru -0.00084 -0.02282 0.11820 53 Ru 0.00114 -0.37440 0.75149 54 Ru -0.00400 0.02046 0.01583 55 Ru -0.00002 -0.00754 1.65361 56 Ru -0.00011 0.07190 -2.41478 57 Ru -0.00037 -0.06667 0.18947 58 Ru 0.00042 0.09124 -0.32644 59 Ru 0.00249 0.07145 -0.02061 60 Ru -0.00824 0.39481 0.75738 61 Ru 0.00344 -0.21726 0.51857 62 Ru -0.00004 -0.00071 1.62197 63 Ru 0.00008 -0.07809 -2.41377 64 Ru -0.00024 -0.00069 -0.28824 65 Ru 0.00027 -0.05265 -0.28280 66 Ru 0.00034 0.01084 -0.35432 67 Ru 0.00027 0.22065 0.59859 68 O -0.00117 -0.02829 -0.18235 69 O 0.00258 0.03884 -0.17577 70 O -0.06403 -0.02969 -0.09175 71 Ru -0.01475 0.07554 -1.16551 72 Ti -0.00105 1.12462 -0.66620 73 Ti -0.00274 -1.15315 -0.62953 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197761 0.004321 20.161072 ( 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 -0.000465 -0.033267 23.379475 ( 0.0000, 0.0000, 0.0000) 9 O 3.197821 -0.044889 22.766599 ( 0.0000, 0.0000, 0.0000) 10 O 1.280131 1.548111 21.429558 ( 0.0000, 0.0000, 0.0000) 11 O 5.114121 1.548165 21.430778 ( 0.0000, 0.0000, 0.0000) 12 O -0.000092 0.026298 25.770528 ( 0.0000, 0.0000, 0.0000) 13 O 4.434304 1.564390 24.604334 ( 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 3.197531 3.099905 20.158520 ( 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 -0.000149 3.131986 23.351397 ( 0.0000, 0.0000, 0.0000) 23 O 3.196278 3.158045 22.759070 ( 0.0000, 0.0000, 0.0000) 24 O 1.217641 4.664731 21.402668 ( 0.0000, 0.0000, 0.0000) 25 O 5.177043 4.664506 21.403440 ( 0.0000, 0.0000, 0.0000) 26 O -0.000261 3.081932 25.927928 ( 0.0000, 0.0000, 0.0000) 27 O 4.408218 4.686768 24.818006 ( 0.0000, 0.0000, 0.0000) 28 O 1.986758 4.688576 24.818454 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197687 6.220016 20.138583 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000371 6.237119 23.373651 ( 0.0000, 0.0000, 0.0000) 38 O 3.196965 6.216393 22.721128 ( 0.0000, 0.0000, 0.0000) 39 O 1.220760 7.776917 21.404147 ( 0.0000, 0.0000, 0.0000) 40 O 5.174460 7.776950 21.404824 ( 0.0000, 0.0000, 0.0000) 41 O -0.000993 6.189347 25.791673 ( 0.0000, 0.0000, 0.0000) 42 O 4.399794 7.727502 24.829101 ( 0.0000, 0.0000, 0.0000) 43 O 1.995132 7.727883 24.830355 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000444 0.026213 21.435344 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197182 1.552334 21.423975 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197046 0.020636 24.858904 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000147 1.593243 24.687593 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000445 3.085565 21.416850 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197771 3.082340 24.871957 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000104 4.606425 24.740361 ( 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 -0.000203 6.220336 21.443978 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000282 7.763962 24.712094 ( 0.0000, 0.0000, 0.0000) 68 O 3.191163 2.961150 26.575632 ( 0.0000, 0.0000, 0.0000) 69 O 3.197855 0.154842 26.563812 ( 0.0000, 0.0000, 0.0000) 70 O 1.960657 1.563449 24.603640 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.198153 6.206448 24.692124 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197576 7.757427 21.520206 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197561 4.667807 21.528638 ( 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 22:50:21 -2.03 +inf -535.344546 3 1 iter: 2 22:51:16 -0.98 -1.96 -704.878171 37 1 iter: 3 22:52:11 -1.47 -1.06 -537.342099 37 1 iter: 4 22:53:06 -1.86 -1.77 -533.298909 4 1 iter: 5 22:54:01 -2.45 -2.69 -533.227003 3 1 iter: 6 22:54:57 -2.95 -2.74 -533.183303 3 1 iter: 7 22:55:52 -3.29 -2.93 -533.148757 3 1 iter: 8 22:56:46 -3.62 -3.17 -533.158415 3 1 iter: 9 22:57:41 -3.83 -2.81 -533.143088 3 1 iter: 10 22:58:37 -3.91 -3.10 -533.139569 3 1 iter: 11 22:59:32 -4.17 -3.44 -533.138867 2 1 iter: 12 23:00:27 -4.36 -3.41 -533.137894 3 1 iter: 13 23:01:22 -4.49 -3.35 -533.142222 3 1 iter: 14 23:02:17 -4.73 -3.39 -533.136051 3 1 iter: 15 23:03:11 -4.90 -3.24 -533.136263 3 1 iter: 16 23:04:07 -5.13 -3.84 -533.137963 2 1 iter: 17 23:05:02 -5.37 -3.71 -533.135805 2 1 iter: 18 23:05:57 -5.42 -3.79 -533.137194 2 1 iter: 19 23:06:52 -5.76 -3.82 -533.137017 2 1 iter: 20 23:07:46 -6.03 -4.09 -533.137334 2 1 iter: 21 23:08:41 -6.14 -3.94 -533.136415 2 1 iter: 22 23:09:37 -6.38 -4.17 -533.136851 2 1 iter: 23 23:10:32 -6.62 -4.39 -533.136689 2 1 iter: 24 23:11:27 -6.84 -4.44 -533.136536 2 1 iter: 25 23:12:22 -6.99 -4.40 -533.136793 2 1 iter: 26 23:13:17 -6.98 -4.40 -533.136943 2 1 iter: 27 23:14:12 -7.29 -4.54 -533.136631 2 1 iter: 28 23:15:07 -7.72 -4.52 -533.136754 2 1 Converged after 28 iterations. Dipole moment: (-60.052819, -53.872454, -0.271150) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.077089 Potential: -580.827333 External: +0.000000 XC: -391.724586 Entropy (-ST): -1.795678 Local: +24.235914 -------------------------- Free energy: -534.034593 Extrapolated: -533.136754 Dipole-layer corrected work functions: 5.686832, 6.509479 eV Fermi level: -6.09816 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.22177 0.51660 0 337 -6.16708 0.44387 0 338 -6.14417 0.40870 0 339 -6.03043 0.22459 1 336 -6.15263 0.42194 1 337 -6.13505 0.39414 1 338 -6.07435 0.29384 1 339 -6.05109 0.25631 No gap Forces in eV/Ang: 0 O 0.00001 -0.00538 -0.34547 1 O -0.00009 0.03698 0.50343 2 O -0.46137 0.00121 -0.66594 3 O 0.46132 0.00117 -0.66595 4 O -0.00042 -0.24846 0.21728 5 O -0.00182 0.13284 0.42646 6 O -0.07962 -0.00146 -0.06389 7 O 0.07974 -0.00176 -0.06410 8 O 0.00213 -0.04189 0.09458 9 O -0.00215 -0.32916 -0.17048 10 O -0.03979 0.03516 -0.00175 11 O 0.04770 0.03896 -0.01189 12 O -0.00136 -0.09740 -0.11541 13 O 0.04807 -0.02375 -0.09557 14 O -0.00000 0.00518 -0.35225 15 O 0.00012 -0.03407 0.49645 16 O -0.45728 -0.00356 -0.65434 17 O 0.45727 -0.00363 -0.65438 18 O 0.00084 0.27243 0.27261 19 O -0.00205 -0.14805 0.37872 20 O -0.07203 0.01182 -0.06338 21 O 0.07200 0.01213 -0.06375 22 O 0.00170 0.03055 0.17242 23 O 0.00180 0.34822 -0.12800 24 O 0.35378 0.00797 0.09339 25 O -0.35848 0.01164 0.09219 26 O -0.00086 0.04152 -0.23834 27 O 0.36221 -0.43202 -0.44676 28 O -0.35674 -0.43300 -0.45012 29 O -0.00007 -0.00011 -0.29891 30 O 0.00003 0.00241 0.61906 31 O -0.45800 0.00341 -0.65376 32 O 0.45797 0.00341 -0.65382 33 O 0.00019 0.02547 1.26628 34 O -0.00111 0.01304 0.53008 35 O -0.06983 -0.01223 -0.07085 36 O 0.06994 -0.01234 -0.07086 37 O 0.00169 -0.02585 0.17534 38 O 0.00296 -0.00904 0.86726 39 O 0.31928 0.00105 0.10847 40 O -0.32338 -0.00228 0.10272 41 O 0.00269 0.03701 -0.03853 42 O 0.41000 0.45891 -0.49165 43 O -0.40437 0.45508 -0.49808 44 O -0.00004 0.02876 1.43427 45 O -0.00000 -0.02824 1.43339 46 O 0.00001 0.00225 1.38768 47 Ru -0.00003 0.00701 1.65343 48 Ru 0.00004 0.00073 -2.39046 49 Ru 0.00020 0.04070 0.18403 50 Ru 0.00039 -0.03672 -0.38648 51 Ru 0.00197 -0.11966 -0.04830 52 Ru -0.00147 -0.02324 0.18318 53 Ru 0.00195 -0.41418 0.68366 54 Ru -0.00337 0.01338 -0.00536 55 Ru -0.00004 -0.00680 1.65297 56 Ru -0.00013 0.07162 -2.41045 57 Ru -0.00029 -0.05806 0.17339 58 Ru 0.00041 0.08652 -0.32401 59 Ru 0.00246 0.10250 -0.01312 60 Ru -0.00742 0.42519 0.69160 61 Ru 0.00352 -0.19756 0.52096 62 Ru -0.00007 -0.00066 1.62111 63 Ru 0.00007 -0.07735 -2.40934 64 Ru -0.00031 -0.00061 -0.21695 65 Ru 0.00022 -0.04813 -0.28182 66 Ru 0.00025 0.01129 -0.32522 67 Ru 0.00035 0.20932 0.59143 68 O -0.00173 -0.03733 -0.08523 69 O 0.00263 0.04693 -0.08360 70 O -0.04447 -0.02688 -0.09789 71 Ru -0.01602 0.08267 -0.56234 72 Ti -0.00104 1.13343 -0.72848 73 Ti -0.00283 -1.15281 -0.69677 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197871 0.001840 20.162835 ( 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 -0.000727 -0.033450 23.379536 ( 0.0000, 0.0000, 0.0000) 9 O 3.198138 -0.050555 22.767524 ( 0.0000, 0.0000, 0.0000) 10 O 1.282873 1.548717 21.429635 ( 0.0000, 0.0000, 0.0000) 11 O 5.111685 1.548744 21.430669 ( 0.0000, 0.0000, 0.0000) 12 O 0.000113 0.024513 25.769221 ( 0.0000, 0.0000, 0.0000) 13 O 4.434395 1.564240 24.604087 ( 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 3.197624 3.102772 20.160234 ( 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 -0.000338 3.132948 23.353201 ( 0.0000, 0.0000, 0.0000) 23 O 3.196323 3.165005 22.761193 ( 0.0000, 0.0000, 0.0000) 24 O 1.219169 4.665109 21.403046 ( 0.0000, 0.0000, 0.0000) 25 O 5.175393 4.664851 21.403967 ( 0.0000, 0.0000, 0.0000) 26 O -0.000073 3.082979 25.924216 ( 0.0000, 0.0000, 0.0000) 27 O 4.407185 4.689680 24.821278 ( 0.0000, 0.0000, 0.0000) 28 O 1.987831 4.691270 24.821576 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197580 6.220654 20.145662 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000546 6.236406 23.373871 ( 0.0000, 0.0000, 0.0000) 38 O 3.196608 6.216324 22.729575 ( 0.0000, 0.0000, 0.0000) 39 O 1.222100 7.776850 21.404734 ( 0.0000, 0.0000, 0.0000) 40 O 5.173064 7.776858 21.405474 ( 0.0000, 0.0000, 0.0000) 41 O -0.000795 6.190167 25.794574 ( 0.0000, 0.0000, 0.0000) 42 O 4.399181 7.724930 24.831390 ( 0.0000, 0.0000, 0.0000) 43 O 1.995771 7.725434 24.832644 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000395 0.027267 21.436267 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197343 1.552411 21.421027 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197014 0.022142 24.864403 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000022 1.591826 24.686649 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000379 3.084807 21.418231 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197676 3.081903 24.878212 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000047 4.608714 24.746109 ( 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 -0.000236 6.220497 21.441481 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000290 7.763236 24.718184 ( 0.0000, 0.0000, 0.0000) 68 O 3.191267 2.961641 26.577814 ( 0.0000, 0.0000, 0.0000) 69 O 3.197967 0.154644 26.565546 ( 0.0000, 0.0000, 0.0000) 70 O 1.960465 1.563388 24.603284 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.198169 6.206883 24.652126 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197585 7.766436 21.518791 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197554 4.657489 21.528544 ( 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 23:17:13 -1.96 +inf -534.129437 3 1 iter: 2 23:18:08 -1.43 -2.14 -618.185837 36 1 iter: 3 23:19:03 -1.69 -1.25 -533.522571 37 1 iter: 4 23:19:59 -2.39 -2.36 -533.356196 3 1 iter: 5 23:20:55 -3.18 -2.49 -533.224386 3 1 iter: 6 23:21:50 -3.55 -2.78 -533.203258 3 1 iter: 7 23:22:45 -3.70 -3.03 -533.199868 3 1 iter: 8 23:23:40 -4.38 -3.24 -533.199792 3 1 iter: 9 23:24:35 -4.38 -2.94 -533.195299 3 1 iter: 10 23:25:30 -4.42 -3.40 -533.209154 3 1 iter: 11 23:26:25 -4.81 -3.05 -533.199123 3 1 iter: 12 23:27:20 -4.92 -3.20 -533.191217 3 1 iter: 13 23:28:15 -5.08 -3.61 -533.192928 2 1 iter: 14 23:29:10 -5.29 -3.61 -533.190184 2 1 iter: 15 23:30:05 -5.31 -3.72 -533.190496 2 1 iter: 16 23:31:00 -5.63 -3.80 -533.192806 3 1 iter: 17 23:31:55 -5.99 -3.85 -533.191466 3 1 iter: 18 23:32:51 -6.42 -4.05 -533.191507 2 1 iter: 19 23:33:46 -6.59 -4.19 -533.191314 2 1 iter: 20 23:34:41 -6.57 -4.29 -533.191999 2 1 iter: 21 23:35:36 -6.71 -4.05 -533.191092 2 1 iter: 22 23:36:31 -7.02 -4.33 -533.191390 2 1 iter: 23 23:37:27 -7.02 -4.52 -533.191404 2 1 iter: 24 23:38:22 -7.15 -4.31 -533.191493 2 1 iter: 25 23:39:17 -7.21 -4.62 -533.191199 2 1 iter: 26 23:40:12 -7.40 -4.70 -533.191385 2 1 Converged after 26 iterations. Dipole moment: (-60.051610, -53.150909, -0.267196) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.714297 Potential: -582.242220 External: +0.000000 XC: -391.994304 Entropy (-ST): -1.795032 Local: +24.228358 -------------------------- Free energy: -534.088901 Extrapolated: -533.191385 Dipole-layer corrected work functions: 5.686127, 6.496776 eV Fermi level: -6.09145 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.22246 0.52502 0 337 -6.16011 0.44347 0 338 -6.13376 0.40282 0 339 -6.02449 0.22571 1 336 -6.14503 0.42055 1 337 -6.12865 0.39462 1 338 -6.06867 0.29552 1 339 -6.04237 0.25313 No gap Forces in eV/Ang: 0 O -0.00000 -0.00571 -0.34525 1 O -0.00013 0.03645 0.50411 2 O -0.46157 0.00123 -0.66504 3 O 0.46153 0.00121 -0.66507 4 O -0.00110 -0.22539 0.16628 5 O -0.00152 0.13798 0.43623 6 O -0.08244 -0.00113 -0.05563 7 O 0.08265 -0.00143 -0.05564 8 O 0.00430 -0.05190 0.10706 9 O -0.00278 -0.27081 -0.13778 10 O -0.06755 0.03597 -0.01311 11 O 0.07348 0.03968 -0.02236 12 O -0.00313 -0.07429 -0.05033 13 O 0.02010 -0.01566 -0.09206 14 O -0.00002 0.00581 -0.35171 15 O 0.00008 -0.03340 0.49588 16 O -0.45661 -0.00314 -0.65399 17 O 0.45662 -0.00318 -0.65402 18 O -0.00021 0.25356 0.22269 19 O -0.00180 -0.15165 0.39148 20 O -0.07528 0.01279 -0.06143 21 O 0.07524 0.01293 -0.06180 22 O 0.00351 0.03586 0.18937 23 O 0.00023 0.27330 -0.10723 24 O 0.30146 0.01256 0.09808 25 O -0.30460 0.01595 0.09418 26 O -0.00150 0.03566 -0.20064 27 O 0.32201 -0.44295 -0.51717 28 O -0.31588 -0.44228 -0.52223 29 O -0.00005 -0.00020 -0.29923 30 O 0.00008 0.00217 0.62984 31 O -0.45729 0.00292 -0.65339 32 O 0.45727 0.00292 -0.65344 33 O 0.00115 0.03413 1.15421 34 O -0.00124 0.01285 0.52681 35 O -0.07298 -0.01257 -0.06899 36 O 0.07310 -0.01252 -0.06900 37 O 0.00302 -0.01640 0.16830 38 O 0.00524 -0.00716 0.26229 39 O 0.26678 -0.00333 0.10546 40 O -0.26962 -0.00636 0.09738 41 O 0.00146 0.03589 0.01164 42 O 0.36579 0.45132 -0.56014 43 O -0.36034 0.44577 -0.56596 44 O -0.00003 0.02898 1.43645 45 O 0.00001 -0.02846 1.43610 46 O 0.00000 0.00202 1.38888 47 Ru -0.00000 0.00627 1.65498 48 Ru 0.00008 0.00041 -2.38538 49 Ru 0.00032 0.03041 0.15504 50 Ru 0.00016 -0.03641 -0.38749 51 Ru 0.00199 -0.14657 -0.04189 52 Ru -0.00161 -0.02134 0.25738 53 Ru 0.00273 -0.43823 0.55894 54 Ru -0.00259 0.00015 -0.03573 55 Ru -0.00001 -0.00601 1.65464 56 Ru -0.00013 0.06939 -2.40558 57 Ru -0.00017 -0.04715 0.14469 58 Ru 0.00041 0.07999 -0.32502 59 Ru 0.00226 0.13489 -0.00017 60 Ru -0.00614 0.43702 0.56903 61 Ru 0.00335 -0.15910 0.47355 62 Ru -0.00003 -0.00059 1.62270 63 Ru 0.00009 -0.07473 -2.40435 64 Ru -0.00041 -0.00026 -0.10483 65 Ru 0.00016 -0.04194 -0.28495 66 Ru 0.00001 0.01112 -0.27062 67 Ru 0.00026 0.18150 0.52848 68 O -0.00293 -0.04698 0.04409 69 O 0.00238 0.05578 0.04301 70 O -0.01591 -0.02044 -0.09339 71 Ru -0.01741 0.08944 0.15321 72 Ti -0.00092 1.07219 -0.78178 73 Ti -0.00277 -1.09425 -0.75494 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198019 -0.002363 20.165295 ( 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 -0.001040 -0.034190 23.380386 ( 0.0000, 0.0000, 0.0000) 9 O 3.198600 -0.058932 22.768934 ( 0.0000, 0.0000, 0.0000) 10 O 1.285802 1.549751 21.429400 ( 0.0000, 0.0000, 0.0000) 11 O 5.109154 1.549752 21.430177 ( 0.0000, 0.0000, 0.0000) 12 O 0.000355 0.021834 25.768065 ( 0.0000, 0.0000, 0.0000) 13 O 4.434158 1.564081 24.603493 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197747 3.107799 20.162976 ( 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 -0.000557 3.134686 23.357120 ( 0.0000, 0.0000, 0.0000) 23 O 3.196363 3.175046 22.764068 ( 0.0000, 0.0000, 0.0000) 24 O 1.222045 4.665808 21.404254 ( 0.0000, 0.0000, 0.0000) 25 O 5.172353 4.665506 21.405308 ( 0.0000, 0.0000, 0.0000) 26 O 0.000186 3.084736 25.918209 ( 0.0000, 0.0000, 0.0000) 27 O 4.406185 4.691730 24.822481 ( 0.0000, 0.0000, 0.0000) 28 O 1.988907 4.693004 24.822460 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197439 6.221907 20.158984 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000762 6.235451 23.375016 ( 0.0000, 0.0000, 0.0000) 38 O 3.196184 6.216217 22.727140 ( 0.0000, 0.0000, 0.0000) 39 O 1.224487 7.776650 21.406070 ( 0.0000, 0.0000, 0.0000) 40 O 5.170609 7.776614 21.406808 ( 0.0000, 0.0000, 0.0000) 41 O -0.000515 6.191529 25.799594 ( 0.0000, 0.0000, 0.0000) 42 O 4.399018 7.722875 24.831085 ( 0.0000, 0.0000, 0.0000) 43 O 1.995977 7.723530 24.832339 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000311 0.027754 21.437460 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197566 1.552444 21.419271 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196992 0.021824 24.873518 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000155 1.589539 24.684677 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000275 3.084810 21.420437 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197526 3.083578 24.888572 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000014 4.611615 24.755820 ( 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 -0.000287 6.220783 21.437472 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000298 7.762770 24.728405 ( 0.0000, 0.0000, 0.0000) 68 O 3.191377 2.962199 26.582394 ( 0.0000, 0.0000, 0.0000) 69 O 3.198133 0.154500 26.569421 ( 0.0000, 0.0000, 0.0000) 70 O 1.960589 1.563316 24.602549 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.198121 6.207768 24.613595 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197596 7.783571 21.511330 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197530 4.638384 21.522969 ( 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 23:42:17 -1.83 +inf -533.617230 3 1 iter: 2 23:43:13 -1.79 -2.33 -569.544331 36 1 iter: 3 23:44:08 -2.09 -1.39 -533.486464 37 1 iter: 4 23:45:03 -2.68 -2.39 -533.310381 3 1 iter: 5 23:45:58 -3.52 -2.76 -533.270134 3 1 iter: 6 23:46:53 -3.95 -3.06 -533.265801 2 1 iter: 7 23:47:48 -4.19 -3.17 -533.262130 2 1 iter: 8 23:48:43 -4.02 -3.21 -533.321171 3 1 iter: 9 23:49:38 -4.73 -2.75 -533.276345 3 1 iter: 10 23:50:33 -4.93 -3.06 -533.268450 3 1 iter: 11 23:51:28 -4.97 -3.29 -533.269674 3 1 iter: 12 23:52:23 -5.00 -3.20 -533.261662 2 1 iter: 13 23:53:19 -5.00 -3.65 -533.261434 2 1 iter: 14 23:54:14 -5.27 -3.81 -533.261210 2 1 iter: 15 23:55:09 -5.63 -3.98 -533.261939 2 1 iter: 16 23:56:04 -5.99 -3.94 -533.261060 2 1 iter: 17 23:56:58 -6.23 -3.96 -533.262065 2 1 iter: 18 23:57:53 -6.41 -4.01 -533.261858 2 1 iter: 19 23:58:49 -6.63 -4.11 -533.261792 2 1 iter: 20 23:59:44 -6.61 -4.27 -533.261128 2 1 iter: 21 00:00:39 -6.76 -4.17 -533.262265 2 1 iter: 22 00:01:34 -6.93 -4.11 -533.261594 2 1 iter: 23 00:02:29 -7.42 -4.38 -533.261617 2 1 Converged after 23 iterations. Dipole moment: (-60.056792, -51.766550, -0.257552) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.548246 Potential: -583.864109 External: +0.000000 XC: -392.274851 Entropy (-ST): -1.793462 Local: +24.225828 -------------------------- Free energy: -534.158348 Extrapolated: -533.261617 Dipole-layer corrected work functions: 5.685991, 6.467381 eV Fermi level: -6.07669 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.21527 0.53329 0 337 -6.14540 0.44356 0 338 -6.11396 0.39474 0 339 -6.01037 0.22668 1 336 -6.13016 0.42039 1 337 -6.11339 0.39382 1 338 -6.05503 0.29738 1 339 -6.02370 0.24703 No gap Forces in eV/Ang: 0 O 0.00000 -0.00656 -0.34473 1 O -0.00019 0.03498 0.50942 2 O -0.46290 0.00127 -0.66447 3 O 0.46285 0.00126 -0.66452 4 O -0.00126 -0.19062 0.10819 5 O -0.00099 0.14262 0.44857 6 O -0.08893 -0.00036 -0.03990 7 O 0.08923 -0.00068 -0.03954 8 O 0.00594 -0.04073 0.10943 9 O -0.00137 -0.21242 -0.07043 10 O -0.07942 0.03963 -0.01418 11 O 0.08323 0.04283 -0.02161 12 O -0.00429 -0.05055 0.03522 13 O -0.02394 -0.01118 -0.07104 14 O -0.00002 0.00709 -0.35082 15 O 0.00003 -0.03144 0.50002 16 O -0.45670 -0.00278 -0.65406 17 O 0.45671 -0.00279 -0.65408 18 O -0.00092 0.21892 0.15063 19 O -0.00139 -0.15319 0.40866 20 O -0.08194 0.01620 -0.05508 21 O 0.08188 0.01605 -0.05545 22 O 0.00497 0.03040 0.19415 23 O 0.00292 0.18803 -0.03342 24 O 0.19271 0.02579 0.08993 25 O -0.19218 0.02865 0.08035 26 O -0.00052 0.03064 -0.17253 27 O 0.26904 -0.42368 -0.53297 28 O -0.26503 -0.42228 -0.53866 29 O -0.00001 -0.00041 -0.30009 30 O 0.00012 0.00196 0.64590 31 O -0.45727 0.00242 -0.65346 32 O 0.45724 0.00242 -0.65350 33 O 0.00271 0.02646 0.90459 34 O -0.00144 0.01219 0.53559 35 O -0.07877 -0.01480 -0.06395 36 O 0.07890 -0.01447 -0.06392 37 O 0.00432 -0.01315 0.15456 38 O 0.00614 -0.00311 -0.01222 39 O 0.15707 -0.01706 0.08631 40 O -0.15789 -0.01971 0.07524 41 O 0.00080 0.03450 0.08563 42 O 0.30928 0.43022 -0.57831 43 O -0.30498 0.42453 -0.58617 44 O -0.00002 0.02955 1.43704 45 O 0.00002 -0.02916 1.43725 46 O -0.00002 0.00160 1.38839 47 Ru 0.00001 0.00577 1.65459 48 Ru 0.00013 -0.00013 -2.38171 49 Ru 0.00045 0.02052 0.09914 50 Ru -0.00015 -0.03516 -0.38627 51 Ru 0.00149 -0.16476 -0.02645 52 Ru -0.00258 -0.01720 0.37114 53 Ru 0.00353 -0.41658 0.31928 54 Ru -0.00098 -0.01739 -0.07650 55 Ru -0.00001 -0.00539 1.65451 56 Ru -0.00013 0.06587 -2.39876 57 Ru -0.00003 -0.03600 0.09145 58 Ru 0.00038 0.06973 -0.32501 59 Ru 0.00139 0.16107 0.01871 60 Ru -0.00347 0.39199 0.32290 61 Ru 0.00288 -0.09980 0.33197 62 Ru -0.00002 -0.00052 1.62284 63 Ru 0.00010 -0.07063 -2.39740 64 Ru -0.00053 0.00110 0.07855 65 Ru 0.00005 -0.03259 -0.28893 66 Ru -0.00012 0.00887 -0.14913 67 Ru -0.00005 0.13117 0.37131 68 O -0.00472 -0.04363 0.21267 69 O 0.00289 0.05035 0.21830 70 O 0.02845 -0.01699 -0.07180 71 Ru -0.01707 0.07967 0.69847 72 Ti -0.00064 0.90271 -0.80340 73 Ti -0.00220 -0.92844 -0.78607 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O RuO Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198258 -0.010077 20.169183 ( 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 -0.001471 -0.035543 23.382721 ( 0.0000, 0.0000, 0.0000) 9 O 3.199418 -0.073177 22.772222 ( 0.0000, 0.0000, 0.0000) 10 O 1.289491 1.551811 21.428798 ( 0.0000, 0.0000, 0.0000) 11 O 5.106062 1.551777 21.429182 ( 0.0000, 0.0000, 0.0000) 12 O 0.000689 0.017229 25.767809 ( 0.0000, 0.0000, 0.0000) 13 O 4.432783 1.563777 24.602572 ( 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 3.197939 3.117163 20.167448 ( 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 -0.000841 3.137771 23.365311 ( 0.0000, 0.0000, 0.0000) 23 O 3.196520 3.191392 22.769975 ( 0.0000, 0.0000, 0.0000) 24 O 1.226394 4.667445 21.406919 ( 0.0000, 0.0000, 0.0000) 25 O 5.167819 4.667078 21.407974 ( 0.0000, 0.0000, 0.0000) 26 O 0.000634 3.088033 25.906913 ( 0.0000, 0.0000, 0.0000) 27 O 4.405252 4.692382 24.820334 ( 0.0000, 0.0000, 0.0000) 28 O 1.989916 4.693107 24.819660 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197245 6.223993 20.182549 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001059 6.233796 23.378080 ( 0.0000, 0.0000, 0.0000) 38 O 3.195585 6.216089 22.711636 ( 0.0000, 0.0000, 0.0000) 39 O 1.227649 7.775888 21.408603 ( 0.0000, 0.0000, 0.0000) 40 O 5.167371 7.775769 21.409171 ( 0.0000, 0.0000, 0.0000) 41 O -0.000050 6.194057 25.809776 ( 0.0000, 0.0000, 0.0000) 42 O 4.399842 7.722048 24.826089 ( 0.0000, 0.0000, 0.0000) 43 O 1.995208 7.722949 24.827255 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000168 0.027164 21.439429 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197894 1.552425 21.421490 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196997 0.018605 24.887534 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000418 1.585314 24.680219 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000107 3.086352 21.424537 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197291 3.088428 24.904615 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000090 4.616227 24.771509 ( 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 -0.000373 6.221282 21.432026 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000315 7.762394 24.745014 ( 0.0000, 0.0000, 0.0000) 68 O 3.191476 2.963231 26.593081 ( 0.0000, 0.0000, 0.0000) 69 O 3.198438 0.154114 26.579156 ( 0.0000, 0.0000, 0.0000) 70 O 1.961819 1.563108 24.601408 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197969 6.209230 24.573622 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197612 7.815618 21.491280 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197481 4.602926 21.505875 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:04:35 -1.51 +inf -533.995589 2 1 iter: 2 00:05:30 -1.49 -2.20 -589.981537 32 1 iter: 3 00:06:25 -1.86 -1.32 -533.665058 37 1 iter: 4 00:07:20 -2.44 -2.32 -533.531335 3 1 iter: 5 00:08:15 -3.27 -2.44 -533.410837 3 1 iter: 6 00:09:10 -3.53 -2.62 -533.374993 3 1 iter: 7 00:10:05 -3.79 -2.92 -533.373241 3 1 iter: 8 00:11:00 -4.34 -3.12 -533.369660 2 1 iter: 9 00:11:55 -4.09 -2.97 -533.368584 3 1 iter: 10 00:12:50 -4.20 -3.29 -533.383504 3 1 iter: 11 00:13:45 -4.61 -2.99 -533.370138 3 1 iter: 12 00:14:40 -4.75 -3.32 -533.365613 3 1 iter: 13 00:15:35 -5.01 -3.05 -533.365336 3 1 iter: 14 00:16:30 -4.98 -3.48 -533.366877 2 1 iter: 15 00:17:25 -5.19 -3.66 -533.364933 2 1 iter: 16 00:18:20 -5.62 -3.66 -533.365072 2 1 iter: 17 00:19:15 -5.80 -3.77 -533.367680 2 1 iter: 18 00:20:10 -6.10 -3.76 -533.366565 2 1 iter: 19 00:21:05 -6.13 -3.90 -533.365450 2 1 iter: 20 00:22:00 -6.19 -3.79 -533.366397 2 1 iter: 21 00:22:56 -6.28 -4.13 -533.366664 2 1 iter: 22 00:23:51 -6.38 -4.09 -533.365555 2 1 iter: 23 00:24:46 -6.52 -4.11 -533.366314 2 1 iter: 24 00:25:41 -6.60 -4.39 -533.366184 2 1 iter: 25 00:26:36 -6.89 -4.47 -533.366236 2 1 iter: 26 00:27:31 -7.26 -4.68 -533.365988 2 1 iter: 27 00:28:27 -7.35 -4.59 -533.366565 2 1 iter: 28 00:29:22 -7.64 -4.36 -533.366378 2 1 Converged after 28 iterations. Dipole moment: (-60.078188, -49.083255, -0.244963) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.915661 Potential: -585.124024 External: +0.000000 XC: -392.495323 Entropy (-ST): -1.787965 Local: +24.231290 -------------------------- Free energy: -534.260361 Extrapolated: -533.366378 Dipole-layer corrected work functions: 5.684865, 6.428062 eV Fermi level: -6.05646 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.19098 0.52889 0 337 -6.12740 0.44684 0 338 -6.08415 0.37918 0 339 -5.99243 0.23012 1 336 -6.10995 0.42042 1 337 -6.09147 0.39109 1 338 -6.03671 0.30051 1 339 -5.99533 0.23451 No gap Forces in eV/Ang: 0 O -0.00002 -0.00611 -0.34396 1 O -0.00030 0.03114 0.51207 2 O -0.46466 0.00121 -0.66319 3 O 0.46461 0.00120 -0.66328 4 O -0.00277 -0.05017 -0.04199 5 O -0.00019 0.14446 0.47298 6 O -0.09850 0.00096 -0.01683 7 O 0.09891 0.00062 -0.01606 8 O 0.00922 -0.04125 0.08764 9 O -0.00708 0.00212 0.06290 10 O -0.10684 0.02835 0.00314 11 O 0.10543 0.03132 -0.00054 12 O -0.00589 0.03402 0.16921 13 O -0.07300 -0.00162 -0.01878 14 O -0.00004 0.00755 -0.34931 15 O -0.00005 -0.02686 0.50142 16 O -0.45634 -0.00199 -0.65378 17 O 0.45636 -0.00199 -0.65379 18 O -0.00223 0.05309 -0.02851 19 O -0.00071 -0.14988 0.44522 20 O -0.09401 0.02039 -0.04387 21 O 0.09392 0.01987 -0.04419 22 O 0.00676 0.01029 0.13646 23 O 0.00286 -0.03576 0.10355 24 O -0.03079 0.03294 0.03453 25 O 0.03938 0.03749 0.01925 26 O -0.00080 -0.02595 -0.08246 27 O 0.18948 -0.34753 -0.51804 28 O -0.19214 -0.33986 -0.52189 29 O 0.00003 -0.00085 -0.30300 30 O 0.00020 0.00174 0.66002 31 O -0.45672 0.00150 -0.65306 32 O 0.45670 0.00147 -0.65310 33 O 0.00261 0.02436 0.31925 34 O -0.00152 0.01149 0.53087 35 O -0.08978 -0.01705 -0.05387 36 O 0.08992 -0.01634 -0.05376 37 O 0.00772 0.00056 0.10343 38 O 0.00790 -0.00110 -0.08312 39 O -0.04803 -0.02622 0.02473 40 O 0.04855 -0.02677 0.01429 41 O 0.00013 0.03641 0.17615 42 O 0.20167 0.38514 -0.55238 43 O -0.19994 0.37929 -0.56447 44 O -0.00000 0.03035 1.43993 45 O 0.00003 -0.03038 1.44104 46 O -0.00005 0.00097 1.38943 47 Ru 0.00003 0.00445 1.65278 48 Ru 0.00020 -0.00095 -2.37550 49 Ru 0.00074 0.01057 -0.02199 50 Ru -0.00057 -0.03252 -0.38179 51 Ru 0.00039 -0.16720 -0.01041 52 Ru -0.00275 -0.00897 0.53229 53 Ru 0.00465 -0.29597 0.07413 54 Ru 0.00122 -0.05077 -0.09961 55 Ru -0.00000 -0.00402 1.65316 56 Ru -0.00014 0.05951 -2.38346 57 Ru 0.00023 -0.02358 -0.02574 58 Ru 0.00033 0.05270 -0.32480 59 Ru 0.00012 0.18223 0.04262 60 Ru 0.00022 0.24553 0.07696 61 Ru 0.00203 -0.00391 0.08451 62 Ru -0.00001 -0.00026 1.62325 63 Ru 0.00013 -0.06324 -2.38179 64 Ru -0.00071 0.00460 0.37061 65 Ru -0.00011 -0.01853 -0.29527 66 Ru 0.00005 0.00609 0.04233 67 Ru -0.00053 0.06255 0.08683 68 O -0.00938 -0.02764 0.35695 69 O 0.00117 0.02503 0.31963 70 O 0.07744 -0.01006 -0.01809 71 Ru -0.01456 0.07173 0.91603 72 Ti 0.00002 0.55791 -0.70245 73 Ti -0.00132 -0.55537 -0.78374 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198422 -0.015616 20.170618 ( 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 -0.001693 -0.037205 23.385413 ( 0.0000, 0.0000, 0.0000) 9 O 3.199997 -0.082809 22.777104 ( 0.0000, 0.0000, 0.0000) 10 O 1.290878 1.553682 21.428439 ( 0.0000, 0.0000, 0.0000) 11 O 5.105065 1.553644 21.428540 ( 0.0000, 0.0000, 0.0000) 12 O 0.000882 0.014343 25.770358 ( 0.0000, 0.0000, 0.0000) 13 O 4.430511 1.563561 24.602312 ( 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 3.198076 3.123902 20.169306 ( 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 -0.000983 3.140349 23.373120 ( 0.0000, 0.0000, 0.0000) 23 O 3.196688 3.202475 22.777310 ( 0.0000, 0.0000, 0.0000) 24 O 1.227802 4.669232 21.409069 ( 0.0000, 0.0000, 0.0000) 25 O 5.166434 4.668874 21.409886 ( 0.0000, 0.0000, 0.0000) 26 O 0.001003 3.090160 25.896889 ( 0.0000, 0.0000, 0.0000) 27 O 4.405452 4.690143 24.813529 ( 0.0000, 0.0000, 0.0000) 28 O 1.989651 4.690509 24.812213 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197093 6.225976 20.199527 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001191 6.232522 23.381478 ( 0.0000, 0.0000, 0.0000) 38 O 3.195213 6.215973 22.691741 ( 0.0000, 0.0000, 0.0000) 39 O 1.228001 7.774883 21.410405 ( 0.0000, 0.0000, 0.0000) 40 O 5.166972 7.774711 21.410713 ( 0.0000, 0.0000, 0.0000) 41 O 0.000345 6.196638 25.820793 ( 0.0000, 0.0000, 0.0000) 42 O 4.401501 7.724751 24.816642 ( 0.0000, 0.0000, 0.0000) 43 O 1.993561 7.725839 24.817576 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000052 0.025138 21.441002 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198140 1.552371 21.430518 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197058 0.014083 24.899203 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000601 1.580928 24.675444 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000025 3.089542 21.428587 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197119 3.093606 24.918095 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000127 4.620400 24.783145 ( 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 -0.000441 6.221744 21.429587 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000337 7.762493 24.757172 ( 0.0000, 0.0000, 0.0000) 68 O 3.191404 2.964336 26.605289 ( 0.0000, 0.0000, 0.0000) 69 O 3.198684 0.153379 26.589691 ( 0.0000, 0.0000, 0.0000) 70 O 1.964016 1.562871 24.600992 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197761 6.210732 24.557894 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197630 7.845349 21.467026 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197431 4.570794 21.482052 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:31:28 -1.66 +inf -533.982206 3 1 iter: 2 00:32:23 -1.49 -2.17 -598.930856 4 1 iter: 3 00:33:19 -1.77 -1.28 -534.221898 4 1 iter: 4 00:34:14 -2.42 -2.19 -533.530398 3 1 iter: 5 00:35:09 -2.91 -2.73 -533.511226 3 1 iter: 6 00:36:04 -3.34 -2.72 -533.463201 3 1 iter: 7 00:36:59 -3.78 -3.04 -533.458422 3 1 iter: 8 00:37:54 -4.02 -3.15 -533.486125 3 1 iter: 9 00:38:49 -4.19 -2.88 -533.454206 3 1 iter: 10 00:39:45 -4.44 -3.30 -533.468629 3 1 iter: 11 00:40:40 -4.65 -3.07 -533.467696 3 1 iter: 12 00:41:35 -4.78 -3.08 -533.454898 2 1 iter: 13 00:42:30 -4.82 -3.50 -533.451324 3 1 iter: 14 00:43:25 -5.27 -3.34 -533.453986 2 1 iter: 15 00:44:20 -5.34 -3.78 -533.453467 2 1 iter: 16 00:45:15 -5.53 -3.88 -533.452771 2 1 iter: 17 00:46:10 -5.84 -3.66 -533.453930 2 1 iter: 18 00:47:05 -6.10 -3.98 -533.454272 2 1 iter: 19 00:48:01 -6.12 -4.11 -533.453331 2 1 iter: 20 00:48:56 -6.31 -3.99 -533.454003 2 1 iter: 21 00:49:57 -6.50 -4.15 -533.454331 2 1 iter: 22 00:50:52 -6.71 -4.38 -533.454016 2 1 iter: 23 00:51:47 -6.84 -4.32 -533.454367 2 1 iter: 24 00:52:42 -6.86 -4.60 -533.455101 2 1 iter: 25 00:53:37 -7.52 -4.19 -533.454594 2 1 Converged after 25 iterations. Dipole moment: (-60.110443, -46.927187, -0.236669) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.421606 Potential: -584.797122 External: +0.000000 XC: -392.436645 Entropy (-ST): -1.781068 Local: +24.248101 -------------------------- Free energy: -534.345129 Extrapolated: -533.454594 Dipole-layer corrected work functions: 5.684867, 6.402901 eV Fermi level: -6.04388 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17329 0.52322 0 337 -6.11791 0.45137 0 338 -6.06376 0.36635 0 339 -5.98222 0.23370 1 336 -6.09694 0.41975 1 337 -6.07781 0.38933 1 338 -6.02518 0.30225 1 339 -5.97717 0.22609 No gap Forces in eV/Ang: 0 O -0.00004 -0.00587 -0.34338 1 O -0.00037 0.02670 0.51664 2 O -0.46646 0.00114 -0.66425 3 O 0.46641 0.00114 -0.66435 4 O -0.00404 0.09411 -0.15338 5 O 0.00046 0.14080 0.49008 6 O -0.10614 0.00194 0.00372 7 O 0.10660 0.00159 0.00484 8 O 0.00998 -0.01578 0.04972 9 O -0.01194 0.11409 0.12933 10 O -0.10116 0.01042 0.04326 11 O 0.09776 0.01425 0.04128 12 O -0.00600 0.08444 0.22989 13 O -0.07230 -0.00351 0.03375 14 O -0.00005 0.00826 -0.34831 15 O -0.00011 -0.02188 0.50558 16 O -0.45627 -0.00130 -0.65567 17 O 0.45630 -0.00129 -0.65568 18 O -0.00334 -0.09964 -0.15962 19 O -0.00006 -0.13955 0.47369 20 O -0.10369 0.02382 -0.03012 21 O 0.10358 0.02302 -0.03042 22 O 0.00524 -0.02224 0.06330 23 O 0.00416 -0.22512 0.17421 24 O -0.15570 0.03636 -0.01157 25 O 0.16228 0.04093 -0.02228 26 O -0.00298 -0.07951 0.01235 27 O 0.12733 -0.24397 -0.44642 28 O -0.13038 -0.23357 -0.44872 29 O 0.00008 -0.00088 -0.30669 30 O 0.00025 0.00134 0.66354 31 O -0.45651 0.00068 -0.65495 32 O 0.45649 0.00065 -0.65497 33 O 0.00609 0.01397 -0.07664 34 O -0.00147 0.01193 0.53430 35 O -0.09781 -0.01876 -0.04242 36 O 0.09792 -0.01774 -0.04224 37 O 0.00874 -0.00149 0.06409 38 O 0.01993 -0.00286 0.24294 39 O -0.15412 -0.02896 -0.01867 40 O 0.15515 -0.02947 -0.02643 41 O 0.00256 0.04180 0.27058 42 O 0.12639 0.32252 -0.47302 43 O -0.12665 0.31811 -0.48349 44 O -0.00000 0.03099 1.44334 45 O 0.00004 -0.03134 1.44482 46 O -0.00007 0.00030 1.39054 47 Ru 0.00004 0.00314 1.64567 48 Ru 0.00024 -0.00118 -2.37325 49 Ru 0.00092 0.01980 -0.15434 50 Ru -0.00078 -0.02866 -0.37159 51 Ru -0.00052 -0.12040 -0.00796 52 Ru -0.00377 0.00164 0.62857 53 Ru 0.00421 -0.12516 -0.07555 54 Ru 0.00348 -0.05685 -0.05946 55 Ru 0.00000 -0.00252 1.64656 56 Ru -0.00016 0.05474 -2.37042 57 Ru 0.00040 -0.03101 -0.16056 58 Ru 0.00024 0.04077 -0.31990 59 Ru -0.00090 0.14229 0.04309 60 Ru 0.00243 0.07045 -0.05125 61 Ru 0.00075 0.05015 -0.12706 62 Ru -0.00000 -0.00023 1.61860 63 Ru 0.00015 -0.05790 -2.36837 64 Ru -0.00086 0.00932 0.54646 65 Ru -0.00019 -0.01160 -0.29610 66 Ru 0.00136 0.00210 0.19694 67 Ru -0.00086 0.02639 -0.14504 68 O -0.00690 -0.00489 0.37417 69 O 0.00058 0.00486 0.30710 70 O 0.07579 -0.01358 0.03490 71 Ru -0.01048 0.03173 0.52021 72 Ti -0.00003 0.25864 -0.43518 73 Ti -0.00061 -0.17200 -0.56099 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198504 -0.017702 20.168614 ( 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 -0.001729 -0.038742 23.388227 ( 0.0000, 0.0000, 0.0000) 9 O 3.200317 -0.088580 22.784206 ( 0.0000, 0.0000, 0.0000) 10 O 1.290406 1.555307 21.429123 ( 0.0000, 0.0000, 0.0000) 11 O 5.105781 1.555330 21.428997 ( 0.0000, 0.0000, 0.0000) 12 O 0.000957 0.013260 25.776369 ( 0.0000, 0.0000, 0.0000) 13 O 4.427545 1.563249 24.603298 ( 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 3.198148 3.126962 20.167468 ( 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 -0.001042 3.142090 23.380461 ( 0.0000, 0.0000, 0.0000) 23 O 3.196929 3.207145 22.787160 ( 0.0000, 0.0000, 0.0000) 24 O 1.225826 4.671423 21.410487 ( 0.0000, 0.0000, 0.0000) 25 O 5.168508 4.671137 21.410957 ( 0.0000, 0.0000, 0.0000) 26 O 0.001274 3.090556 25.888445 ( 0.0000, 0.0000, 0.0000) 27 O 4.406671 4.685680 24.801817 ( 0.0000, 0.0000, 0.0000) 28 O 1.988302 4.685862 24.799829 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197075 6.227854 20.209518 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001170 6.231288 23.385348 ( 0.0000, 0.0000, 0.0000) 38 O 3.195329 6.215791 22.675464 ( 0.0000, 0.0000, 0.0000) 39 O 1.225220 7.773512 21.411355 ( 0.0000, 0.0000, 0.0000) 40 O 5.169732 7.773287 21.411327 ( 0.0000, 0.0000, 0.0000) 41 O 0.000777 6.199711 25.835555 ( 0.0000, 0.0000, 0.0000) 42 O 4.404048 7.731171 24.802126 ( 0.0000, 0.0000, 0.0000) 43 O 1.990977 7.732418 24.802722 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000039 0.022270 21.442201 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198298 1.552435 21.448984 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197168 0.010000 24.908525 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000689 1.576093 24.670905 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000124 3.093869 21.432813 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197009 3.097505 24.929740 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000151 4.624893 24.789618 ( 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 -0.000466 6.222156 21.431710 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000369 7.763025 24.763754 ( 0.0000, 0.0000, 0.0000) 68 O 3.191257 2.965850 26.620245 ( 0.0000, 0.0000, 0.0000) 69 O 3.198906 0.152192 26.601816 ( 0.0000, 0.0000, 0.0000) 70 O 1.966957 1.562387 24.601865 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197503 6.211750 24.553029 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197644 7.873410 21.440441 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197380 4.542884 21.453399 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:55:43 -1.67 +inf -536.560268 3 1 iter: 2 00:56:39 -0.31 -1.81 -839.649858 36 1 iter: 3 00:57:34 -1.06 -0.94 -546.451918 38 1 iter: 4 00:58:29 -1.21 -1.60 -534.301042 4 1 iter: 5 00:59:25 -1.80 -2.08 -533.797669 3 1 iter: 6 01:00:20 -2.10 -2.39 -533.657578 3 1 iter: 7 01:01:15 -2.07 -2.55 -533.767950 3 1 iter: 8 01:02:10 -2.63 -2.30 -533.566574 3 1 iter: 9 01:03:05 -2.94 -2.58 -533.515005 2 1 iter: 10 01:04:00 -3.21 -2.95 -533.511184 3 1 iter: 11 01:04:55 -3.51 -3.07 -533.526640 2 1 iter: 12 01:05:50 -3.78 -3.02 -533.575227 3 1 iter: 13 01:06:45 -3.92 -2.74 -533.531803 3 1 iter: 14 01:07:40 -4.14 -2.96 -533.515151 3 1 iter: 15 01:08:35 -4.37 -3.22 -533.520855 3 1 iter: 16 01:09:31 -4.37 -3.17 -533.516295 3 1 iter: 17 01:10:26 -4.61 -3.29 -533.509676 2 1 iter: 18 01:11:21 -4.98 -3.73 -533.514375 2 1 iter: 19 01:12:16 -5.07 -3.45 -533.508425 3 1 iter: 20 01:13:11 -5.33 -3.79 -533.509522 2 1 iter: 21 01:14:06 -5.54 -3.95 -533.508434 2 1 iter: 22 01:15:01 -5.79 -3.76 -533.509562 2 1 iter: 23 01:15:57 -5.92 -4.06 -533.508871 2 1 iter: 24 01:16:52 -6.01 -3.86 -533.510167 2 1 iter: 25 01:17:47 -6.34 -4.23 -533.511101 2 1 iter: 26 01:18:42 -6.63 -3.97 -533.510602 2 1 iter: 27 01:19:37 -6.77 -4.22 -533.510221 2 1 iter: 28 01:20:33 -6.92 -4.42 -533.510186 2 1 iter: 29 01:21:28 -7.30 -4.69 -533.510174 2 1 iter: 30 01:22:23 -7.31 -4.68 -533.509653 2 1 iter: 31 01:23:19 -7.53 -4.45 -533.510096 2 1 Converged after 31 iterations. Dipole moment: (-60.154060, -45.522040, -0.237693) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +418.400595 Potential: -583.166193 External: +0.000000 XC: -392.117817 Entropy (-ST): -1.776706 Local: +24.261672 -------------------------- Free energy: -534.398449 Extrapolated: -533.510096 Dipole-layer corrected work functions: 5.684779, 6.405919 eV Fermi level: -6.04535 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.16986 0.51764 0 337 -6.12169 0.45473 0 338 -6.05971 0.35722 0 339 -5.98641 0.23785 1 336 -6.09777 0.41876 1 337 -6.07937 0.38949 1 338 -6.02653 0.30206 1 339 -5.97632 0.22265 No gap Forces in eV/Ang: 0 O -0.00004 -0.00521 -0.34210 1 O -0.00042 0.02252 0.52017 2 O -0.46855 0.00093 -0.66406 3 O 0.46851 0.00093 -0.66417 4 O -0.00555 0.25273 -0.19183 5 O 0.00100 0.13448 0.49894 6 O -0.11178 0.00228 0.01712 7 O 0.11221 0.00193 0.01849 8 O 0.00937 0.02275 -0.00468 9 O -0.01938 0.22071 0.08978 10 O -0.07430 -0.00638 0.10292 11 O 0.07009 -0.00236 0.10234 12 O -0.00792 0.09394 0.18664 13 O -0.03431 -0.01037 0.08710 14 O -0.00005 0.00862 -0.34703 15 O -0.00015 -0.01793 0.50973 16 O -0.45692 -0.00084 -0.65617 17 O 0.45695 -0.00082 -0.65617 18 O -0.00439 -0.26793 -0.21010 19 O 0.00058 -0.12444 0.49636 20 O -0.10873 0.02710 -0.01831 21 O 0.10858 0.02617 -0.01850 22 O 0.00674 -0.03475 -0.03807 23 O 0.00890 -0.32759 0.06180 24 O -0.15118 0.02210 -0.03521 25 O 0.15513 0.02449 -0.04239 26 O -0.00462 -0.08798 0.00339 27 O 0.05080 -0.11173 -0.29343 28 O -0.05277 -0.10261 -0.28416 29 O 0.00012 -0.00039 -0.30899 30 O 0.00026 0.00092 0.65791 31 O -0.45707 0.00030 -0.65547 32 O 0.45705 0.00026 -0.65550 33 O 0.00257 -0.01457 -0.22603 34 O -0.00119 0.01316 0.54196 35 O -0.10106 -0.02009 -0.03352 36 O 0.10114 -0.01891 -0.03319 37 O 0.00903 -0.00942 0.04212 38 O 0.00162 0.00586 0.68208 39 O -0.13944 -0.02001 -0.04087 40 O 0.14129 -0.02041 -0.04556 41 O 0.00061 0.03246 0.18562 42 O 0.04354 0.21006 -0.33388 43 O -0.04123 0.20216 -0.34327 44 O -0.00000 0.03197 1.43885 45 O 0.00005 -0.03287 1.44020 46 O -0.00008 0.00001 1.38189 47 Ru 0.00003 0.00220 1.64673 48 Ru 0.00025 -0.00092 -2.37940 49 Ru 0.00098 0.05363 -0.31130 50 Ru -0.00082 -0.02374 -0.35869 51 Ru -0.00138 -0.03715 -0.02423 52 Ru -0.00438 0.01927 0.56111 53 Ru 0.00246 0.05365 -0.02856 54 Ru 0.00466 -0.03630 0.04519 55 Ru 0.00000 -0.00155 1.64808 56 Ru -0.00015 0.05104 -2.36462 57 Ru 0.00048 -0.06439 -0.32503 58 Ru 0.00013 0.03622 -0.31277 59 Ru -0.00201 0.05218 0.01781 60 Ru 0.00304 -0.08587 -0.00511 61 Ru -0.00054 0.07749 -0.21121 62 Ru 0.00001 -0.00013 1.62276 63 Ru 0.00017 -0.05381 -2.36255 64 Ru -0.00081 0.01489 0.62024 65 Ru -0.00024 -0.01442 -0.29436 66 Ru 0.00211 -0.00082 0.26546 67 Ru -0.00083 0.01375 -0.20568 68 O -0.01387 0.03133 0.18782 69 O 0.00240 -0.03804 0.16605 70 O 0.03628 -0.02079 0.08922 71 Ru -0.00483 0.01785 -0.06459 72 Ti 0.00032 -0.21249 -0.02946 73 Ti 0.00099 0.29768 -0.06127 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198403 -0.013154 20.164689 ( 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 -0.001514 -0.038599 23.388566 ( 0.0000, 0.0000, 0.0000) 9 O 3.199984 -0.084315 22.786771 ( 0.0000, 0.0000, 0.0000) 10 O 1.288301 1.555288 21.430908 ( 0.0000, 0.0000, 0.0000) 11 O 5.107761 1.555391 21.430805 ( 0.0000, 0.0000, 0.0000) 12 O 0.000787 0.014942 25.780576 ( 0.0000, 0.0000, 0.0000) 13 O 4.426574 1.563037 24.605125 ( 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 3.198073 3.122228 20.163298 ( 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 -0.000893 3.141591 23.380568 ( 0.0000, 0.0000, 0.0000) 23 O 3.197113 3.200686 22.789350 ( 0.0000, 0.0000, 0.0000) 24 O 1.222682 4.672051 21.410050 ( 0.0000, 0.0000, 0.0000) 25 O 5.171773 4.671824 21.410296 ( 0.0000, 0.0000, 0.0000) 26 O 0.001201 3.089007 25.887715 ( 0.0000, 0.0000, 0.0000) 27 O 4.407727 4.682649 24.794733 ( 0.0000, 0.0000, 0.0000) 28 O 1.987164 4.682976 24.792776 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197135 6.227743 20.205103 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000975 6.231081 23.386720 ( 0.0000, 0.0000, 0.0000) 38 O 3.195468 6.215868 22.679271 ( 0.0000, 0.0000, 0.0000) 39 O 1.222158 7.772975 21.410659 ( 0.0000, 0.0000, 0.0000) 40 O 5.172833 7.772744 21.410480 ( 0.0000, 0.0000, 0.0000) 41 O 0.000820 6.200594 25.840227 ( 0.0000, 0.0000, 0.0000) 42 O 4.405215 7.736130 24.794042 ( 0.0000, 0.0000, 0.0000) 43 O 1.989815 7.737275 24.794426 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000020 0.021156 21.441709 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198216 1.552739 21.461941 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197232 0.010112 24.908910 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000595 1.575040 24.671268 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000092 3.095419 21.433425 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197060 3.096628 24.930769 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000144 4.626073 24.785619 ( 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 -0.000426 6.222172 21.437025 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000385 7.763717 24.759847 ( 0.0000, 0.0000, 0.0000) 68 O 3.190973 2.966744 26.624231 ( 0.0000, 0.0000, 0.0000) 69 O 3.198951 0.151138 26.605025 ( 0.0000, 0.0000, 0.0000) 70 O 1.967978 1.561963 24.603738 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197410 6.211783 24.563335 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197648 7.872309 21.435607 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197388 4.545861 21.447190 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:25:25 -2.40 +inf -534.267341 3 1 iter: 2 01:26:20 -1.44 -2.11 -620.359611 4 1 iter: 3 01:27:16 -1.67 -1.23 -534.670684 4 1 iter: 4 01:28:11 -2.26 -2.14 -533.710521 3 1 iter: 5 01:29:06 -2.78 -2.56 -533.568967 2 1 iter: 6 01:30:02 -3.24 -3.04 -533.565041 3 1 iter: 7 01:30:57 -3.51 -3.02 -533.541807 2 1 iter: 8 01:31:52 -4.17 -3.14 -533.562407 3 1 iter: 9 01:32:47 -4.31 -3.05 -533.544071 2 1 iter: 10 01:33:42 -4.62 -3.49 -533.554815 3 1 iter: 11 01:34:37 -4.86 -3.19 -533.556578 3 1 iter: 12 01:35:32 -4.98 -3.14 -533.546321 2 1 iter: 13 01:36:28 -5.03 -3.53 -533.540738 3 1 iter: 14 01:37:23 -5.53 -3.70 -533.542313 2 1 iter: 15 01:38:18 -5.60 -4.03 -533.542568 2 1 iter: 16 01:39:13 -5.78 -4.14 -533.541248 2 1 iter: 17 01:40:08 -6.17 -3.95 -533.542164 2 1 iter: 18 01:41:03 -6.52 -4.32 -533.541986 2 1 iter: 19 01:41:58 -6.70 -4.21 -533.542100 2 1 iter: 20 01:42:53 -6.76 -4.42 -533.542239 2 1 iter: 21 01:43:49 -6.92 -4.53 -533.542502 2 1 iter: 22 01:44:44 -7.34 -4.74 -533.542328 2 1 iter: 23 01:45:39 -7.53 -4.82 -533.542673 2 1 Converged after 23 iterations. Dipole moment: (-60.172336, -46.346726, -0.243682) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.485748 Potential: -581.588385 External: +0.000000 XC: -391.816555 Entropy (-ST): -1.776925 Local: +24.264982 -------------------------- Free energy: -534.431135 Extrapolated: -533.542673 Dipole-layer corrected work functions: 5.684433, 6.423744 eV Fermi level: -6.05409 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17822 0.51720 0 337 -6.13053 0.45488 0 338 -6.06746 0.35558 0 339 -5.99606 0.23925 1 336 -6.10637 0.41853 1 337 -6.08961 0.39192 1 338 -6.03492 0.30148 1 339 -5.98602 0.22407 No gap Forces in eV/Ang: 0 O -0.00003 -0.00506 -0.34289 1 O -0.00038 0.02311 0.52132 2 O -0.46864 0.00086 -0.66365 3 O 0.46862 0.00086 -0.66374 4 O -0.00507 0.18280 -0.01522 5 O 0.00088 0.13098 0.49357 6 O -0.10735 0.00184 0.00560 7 O 0.10771 0.00149 0.00682 8 O 0.00768 0.03686 -0.02187 9 O -0.01720 0.17190 0.02594 10 O -0.04268 -0.00189 0.12887 11 O 0.03950 0.00066 0.12819 12 O -0.00734 0.04849 0.08490 13 O -0.00033 -0.01161 0.08071 14 O -0.00005 0.00844 -0.34789 15 O -0.00011 -0.01877 0.51151 16 O -0.45717 -0.00092 -0.65554 17 O 0.45720 -0.00090 -0.65554 18 O -0.00378 -0.18845 -0.02043 19 O 0.00055 -0.11849 0.49523 20 O -0.10693 0.02776 -0.01776 21 O 0.10677 0.02695 -0.01798 22 O 0.00587 -0.03947 -0.05563 23 O 0.00692 -0.20450 -0.01708 24 O -0.04167 0.01240 -0.01375 25 O 0.04460 0.01427 -0.01872 26 O -0.00442 -0.05470 -0.04339 27 O 0.02644 -0.07336 -0.22255 28 O -0.02857 -0.06598 -0.22457 29 O 0.00010 0.00027 -0.30982 30 O 0.00024 0.00079 0.65411 31 O -0.45738 0.00045 -0.65491 32 O 0.45737 0.00042 -0.65493 33 O 0.00327 -0.01311 -0.11336 34 O -0.00096 0.01417 0.55633 35 O -0.09943 -0.02074 -0.03321 36 O 0.09946 -0.01964 -0.03291 37 O 0.00718 -0.01599 0.04315 38 O 0.00713 0.00608 0.66018 39 O -0.03168 -0.01048 -0.01729 40 O 0.03236 -0.01096 -0.01968 41 O 0.00010 0.03777 0.08195 42 O 0.01007 0.11939 -0.27183 43 O -0.00735 0.11053 -0.27745 44 O -0.00000 0.03089 1.44326 45 O 0.00006 -0.03183 1.44431 46 O -0.00007 0.00017 1.38403 47 Ru 0.00002 0.00276 1.64672 48 Ru 0.00020 -0.00047 -2.38064 49 Ru 0.00087 0.07544 -0.33089 50 Ru -0.00064 -0.02100 -0.35204 51 Ru -0.00105 0.01400 -0.03430 52 Ru -0.00399 0.02004 0.32616 53 Ru 0.00089 0.07260 0.06599 54 Ru 0.00371 -0.01827 0.08683 55 Ru 0.00000 -0.00203 1.64802 56 Ru -0.00017 0.05233 -2.36254 57 Ru 0.00040 -0.08727 -0.34795 58 Ru 0.00012 0.04343 -0.30519 59 Ru -0.00160 -0.01420 -0.00716 60 Ru 0.00148 -0.08011 0.07222 61 Ru -0.00012 0.04896 -0.11405 62 Ru 0.00001 -0.00026 1.62399 63 Ru 0.00015 -0.05532 -2.36056 64 Ru -0.00070 0.01479 0.53197 65 Ru -0.00020 -0.02543 -0.28726 66 Ru 0.00244 -0.00119 0.18015 67 Ru 0.00026 0.05223 -0.07255 68 O -0.01352 0.04947 0.06868 69 O 0.00173 -0.05920 0.05778 70 O 0.00220 -0.02026 0.08267 71 Ru -0.00213 0.03433 -0.28812 72 Ti 0.00012 -0.15919 0.00712 73 Ti 0.00130 0.20949 0.02978 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198216 -0.005180 20.161424 ( 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 -0.001168 -0.037706 23.388607 ( 0.0000, 0.0000, 0.0000) 9 O 3.199371 -0.077373 22.791016 ( 0.0000, 0.0000, 0.0000) 10 O 1.285652 1.555555 21.435980 ( 0.0000, 0.0000, 0.0000) 11 O 5.110265 1.555782 21.435856 ( 0.0000, 0.0000, 0.0000) 12 O 0.000482 0.017073 25.786989 ( 0.0000, 0.0000, 0.0000) 13 O 4.425289 1.562530 24.609135 ( 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 3.197938 3.114208 20.159737 ( 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 -0.000639 3.140527 23.380457 ( 0.0000, 0.0000, 0.0000) 23 O 3.197489 3.191432 22.792512 ( 0.0000, 0.0000, 0.0000) 24 O 1.218743 4.673282 21.409677 ( 0.0000, 0.0000, 0.0000) 25 O 5.175915 4.673152 21.409540 ( 0.0000, 0.0000, 0.0000) 26 O 0.001098 3.086703 25.884018 ( 0.0000, 0.0000, 0.0000) 27 O 4.408416 4.678544 24.782331 ( 0.0000, 0.0000, 0.0000) 28 O 1.986314 4.679106 24.780110 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197262 6.227679 20.199104 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000646 6.230220 23.389536 ( 0.0000, 0.0000, 0.0000) 38 O 3.195772 6.216083 22.691487 ( 0.0000, 0.0000, 0.0000) 39 O 1.218383 7.772027 21.409830 ( 0.0000, 0.0000, 0.0000) 40 O 5.176656 7.771776 21.409412 ( 0.0000, 0.0000, 0.0000) 41 O 0.000949 6.202942 25.848722 ( 0.0000, 0.0000, 0.0000) 42 O 4.405853 7.743033 24.778816 ( 0.0000, 0.0000, 0.0000) 43 O 1.989229 7.743916 24.778841 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000003 0.020644 21.440709 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198093 1.553578 21.482935 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197315 0.012126 24.912323 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000444 1.572696 24.673048 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000046 3.096549 21.434548 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197118 3.093941 24.935263 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000150 4.629483 24.780546 ( 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 -0.000337 6.222225 21.446463 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000391 7.765593 24.756119 ( 0.0000, 0.0000, 0.0000) 68 O 3.190354 2.969375 26.631822 ( 0.0000, 0.0000, 0.0000) 69 O 3.199078 0.148138 26.611213 ( 0.0000, 0.0000, 0.0000) 70 O 1.969336 1.561046 24.607814 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197285 6.212701 24.564367 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197660 7.871597 21.427461 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197425 4.549138 21.438463 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:47:45 -2.06 +inf -535.657997 3 1 iter: 2 01:48:40 -0.76 -1.89 -748.370043 36 1 iter: 3 01:49:35 -1.24 -1.01 -538.674626 35 1 iter: 4 01:50:31 -1.49 -1.82 -533.888014 3 1 iter: 5 01:51:26 -2.15 -2.30 -533.705467 3 1 iter: 6 01:52:21 -2.53 -2.57 -533.631063 3 1 iter: 7 01:53:17 -2.58 -2.81 -533.589404 3 1 iter: 8 01:54:12 -3.07 -2.77 -533.583069 3 1 iter: 9 01:55:07 -3.43 -2.87 -533.585359 3 1 iter: 10 01:56:03 -3.68 -3.12 -533.584153 3 1 iter: 11 01:56:57 -3.95 -3.17 -533.597521 3 1 iter: 12 01:57:52 -4.16 -3.00 -533.595993 2 1 iter: 13 01:58:48 -4.28 -3.03 -533.577682 3 1 iter: 14 01:59:43 -4.62 -3.47 -533.574517 3 1 iter: 15 02:00:38 -4.91 -3.69 -533.575819 3 1 iter: 16 02:01:33 -5.20 -3.61 -533.581587 3 1 iter: 17 02:02:28 -5.23 -3.34 -533.573523 3 1 iter: 18 02:03:23 -5.57 -4.00 -533.572962 2 1 iter: 19 02:04:18 -5.75 -3.92 -533.572971 2 1 iter: 20 02:05:13 -5.89 -3.94 -533.572988 2 1 iter: 21 02:06:08 -6.24 -3.92 -533.574681 2 1 iter: 22 02:07:03 -6.59 -4.11 -533.573815 2 1 iter: 23 02:07:58 -6.67 -4.26 -533.574243 2 1 iter: 24 02:08:53 -6.67 -4.35 -533.574484 2 1 iter: 25 02:09:49 -6.96 -4.36 -533.574903 2 1 iter: 26 02:10:44 -7.37 -4.20 -533.574356 2 1 iter: 27 02:11:39 -7.46 -4.64 -533.574264 2 1 Converged after 27 iterations. Dipole moment: (-60.209512, -47.911533, -0.249052) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.703480 Potential: -580.102411 External: +0.000000 XC: -391.548550 Entropy (-ST): -1.779164 Local: +24.262799 -------------------------- Free energy: -534.463846 Extrapolated: -533.574264 Dipole-layer corrected work functions: 5.685070, 6.440674 eV Fermi level: -6.06287 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18550 0.51544 0 337 -6.13823 0.45331 0 338 -6.07307 0.35031 0 339 -6.00649 0.24177 1 336 -6.11473 0.41788 1 337 -6.09960 0.39387 1 338 -6.04320 0.30065 1 339 -5.99568 0.22538 No gap Forces in eV/Ang: 0 O -0.00003 -0.00476 -0.34471 1 O -0.00030 0.02429 0.52777 2 O -0.46794 0.00072 -0.66461 3 O 0.46793 0.00073 -0.66467 4 O -0.00415 0.06624 0.18569 5 O 0.00065 0.13131 0.49241 6 O -0.09966 0.00120 -0.01397 7 O 0.09992 0.00086 -0.01310 8 O 0.00534 0.04696 -0.03442 9 O -0.00781 0.14874 -0.02555 10 O -0.01761 0.00238 0.13668 11 O 0.01665 0.00302 0.13708 12 O -0.00490 0.00899 -0.00023 13 O 0.02673 -0.00328 0.07819 14 O -0.00005 0.00828 -0.34947 15 O -0.00005 -0.02034 0.51900 16 O -0.45676 -0.00127 -0.65659 17 O 0.45679 -0.00127 -0.65659 18 O -0.00319 -0.05829 0.19671 19 O 0.00050 -0.11477 0.49994 20 O -0.10720 0.02590 -0.01711 21 O 0.10702 0.02533 -0.01735 22 O 0.00430 -0.04025 -0.05439 23 O 0.00168 -0.11176 -0.06338 24 O 0.10730 -0.00322 0.01677 25 O -0.10579 -0.00259 0.01682 26 O -0.00463 -0.00191 -0.09915 27 O -0.00785 -0.05140 -0.19016 28 O 0.00159 -0.04621 -0.18399 29 O 0.00007 0.00127 -0.31054 30 O 0.00018 0.00051 0.65283 31 O -0.45708 0.00093 -0.65606 32 O 0.45708 0.00091 -0.65608 33 O 0.00371 -0.02706 0.06592 34 O -0.00052 0.01603 0.57600 35 O -0.10050 -0.01861 -0.03226 36 O 0.10048 -0.01774 -0.03202 37 O 0.00350 -0.02105 0.04643 38 O 0.01720 -0.00237 0.28979 39 O 0.10448 0.00199 0.01448 40 O -0.10580 0.00228 0.01563 41 O -0.00348 0.06134 -0.01606 42 O -0.00078 0.02261 -0.18702 43 O 0.00066 0.02157 -0.19310 44 O -0.00001 0.02981 1.44348 45 O 0.00007 -0.03099 1.44435 46 O -0.00005 0.00047 1.38155 47 Ru 0.00001 0.00363 1.64598 48 Ru 0.00012 -0.00002 -2.38640 49 Ru 0.00070 0.10711 -0.35290 50 Ru -0.00040 -0.01603 -0.34791 51 Ru -0.00039 0.05230 -0.03883 52 Ru -0.00315 0.01201 -0.00698 53 Ru -0.00088 0.03678 0.11686 54 Ru 0.00209 0.01739 0.09861 55 Ru -0.00000 -0.00288 1.64708 56 Ru -0.00018 0.05324 -2.36402 57 Ru 0.00026 -0.12016 -0.37078 58 Ru 0.00007 0.05626 -0.29489 59 Ru -0.00049 -0.06793 -0.03459 60 Ru -0.00099 -0.00574 0.10888 61 Ru 0.00096 0.02265 -0.01560 62 Ru 0.00001 -0.00028 1.62508 63 Ru 0.00012 -0.05618 -2.36215 64 Ru -0.00046 0.01477 0.40499 65 Ru -0.00016 -0.04509 -0.27853 66 Ru 0.00240 -0.00107 0.02450 67 Ru 0.00172 0.06022 0.05666 68 O -0.01579 0.08837 -0.03061 69 O 0.00156 -0.08899 -0.05490 70 O -0.02736 -0.00982 0.07351 71 Ru 0.00202 0.01883 -0.24083 72 Ti -0.00006 -0.04280 -0.01092 73 Ti 0.00139 0.05696 0.06728 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198055 0.000423 20.162642 ( 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 -0.000905 -0.036481 23.388297 ( 0.0000, 0.0000, 0.0000) 9 O 3.198979 -0.071455 22.794506 ( 0.0000, 0.0000, 0.0000) 10 O 1.284056 1.556038 21.441615 ( 0.0000, 0.0000, 0.0000) 11 O 5.111824 1.556348 21.441449 ( 0.0000, 0.0000, 0.0000) 12 O 0.000250 0.018242 25.791782 ( 0.0000, 0.0000, 0.0000) 13 O 4.424481 1.562175 24.613294 ( 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 3.197818 3.108919 20.160948 ( 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 -0.000441 3.139525 23.380548 ( 0.0000, 0.0000, 0.0000) 23 O 3.197777 3.184834 22.795121 ( 0.0000, 0.0000, 0.0000) 24 O 1.217971 4.674297 21.409976 ( 0.0000, 0.0000, 0.0000) 25 O 5.176843 4.674231 21.409584 ( 0.0000, 0.0000, 0.0000) 26 O 0.001017 3.085568 25.878443 ( 0.0000, 0.0000, 0.0000) 27 O 4.407996 4.675452 24.770629 ( 0.0000, 0.0000, 0.0000) 28 O 1.986489 4.676188 24.768325 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197388 6.227397 20.197618 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000413 6.229075 23.392468 ( 0.0000, 0.0000, 0.0000) 38 O 3.196219 6.216132 22.699096 ( 0.0000, 0.0000, 0.0000) 39 O 1.217502 7.771295 21.409725 ( 0.0000, 0.0000, 0.0000) 40 O 5.177538 7.771034 21.409150 ( 0.0000, 0.0000, 0.0000) 41 O 0.001035 6.206054 25.856096 ( 0.0000, 0.0000, 0.0000) 42 O 4.405902 7.747419 24.765156 ( 0.0000, 0.0000, 0.0000) 43 O 1.989190 7.748200 24.764796 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000006 0.021145 21.439776 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198010 1.554340 21.497072 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197356 0.013948 24.917243 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000343 1.570746 24.675024 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000031 3.096402 21.435401 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197115 3.092449 24.941105 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000149 4.633286 24.778217 ( 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 -0.000249 6.222305 21.452790 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000367 7.767356 24.755920 ( 0.0000, 0.0000, 0.0000) 68 O 3.189661 2.973027 26.638725 ( 0.0000, 0.0000, 0.0000) 69 O 3.199233 0.144358 26.616341 ( 0.0000, 0.0000, 0.0000) 70 O 1.970145 1.560317 24.611874 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197243 6.213551 24.557584 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197671 7.874050 21.419122 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197469 4.548261 21.431232 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:13:44 -2.28 +inf -533.886855 3 1 iter: 2 02:14:40 -1.77 -2.30 -574.822347 3 1 iter: 3 02:15:35 -1.97 -1.34 -533.774547 4 1 iter: 4 02:16:30 -2.70 -2.49 -533.664295 3 1 iter: 5 02:17:25 -3.18 -2.71 -533.599994 3 1 iter: 6 02:18:21 -3.64 -3.04 -533.592081 3 1 iter: 7 02:19:16 -4.10 -3.23 -533.588495 3 1 iter: 8 02:20:11 -4.42 -3.40 -533.595818 2 1 iter: 9 02:21:06 -4.52 -3.20 -533.585808 2 1 iter: 10 02:22:01 -4.87 -3.60 -533.587395 2 1 iter: 11 02:22:56 -4.92 -3.60 -533.583983 2 1 iter: 12 02:23:51 -5.01 -3.70 -533.582845 2 1 iter: 13 02:24:46 -5.58 -3.37 -533.583510 2 1 iter: 14 02:25:41 -5.78 -3.59 -533.583884 2 1 iter: 15 02:26:37 -6.03 -3.78 -533.585003 2 1 iter: 16 02:27:32 -6.35 -4.08 -533.585007 2 1 iter: 17 02:28:27 -6.48 -4.12 -533.586474 2 1 iter: 18 02:29:22 -6.45 -4.05 -533.584645 2 1 iter: 19 02:30:17 -6.71 -4.01 -533.585784 2 1 iter: 20 02:31:12 -6.93 -4.59 -533.585239 2 1 iter: 21 02:32:07 -7.29 -4.35 -533.585885 2 1 iter: 22 02:33:03 -7.66 -4.49 -533.585819 2 1 Converged after 22 iterations. Dipole moment: (-60.241593, -49.170039, -0.250063) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.094040 Potential: -579.590547 External: +0.000000 XC: -391.463927 Entropy (-ST): -1.781150 Local: +24.265191 -------------------------- Free energy: -534.476394 Extrapolated: -533.585819 Dipole-layer corrected work functions: 5.684659, 6.443328 eV Fermi level: -6.06399 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18494 0.51347 0 337 -6.13859 0.45220 0 338 -6.06890 0.34152 0 339 -6.00942 0.24457 1 336 -6.11546 0.41726 1 337 -6.10066 0.39377 1 338 -6.04477 0.30138 1 339 -5.99705 0.22574 No gap Forces in eV/Ang: 0 O -0.00001 -0.00536 -0.34629 1 O -0.00024 0.02453 0.53473 2 O -0.46773 0.00061 -0.66355 3 O 0.46773 0.00062 -0.66358 4 O -0.00265 -0.01163 0.22389 5 O 0.00053 0.13562 0.49553 6 O -0.09501 0.00087 -0.02229 7 O 0.09517 0.00055 -0.02175 8 O 0.00311 0.05443 -0.03718 9 O -0.00330 0.11524 -0.04874 10 O -0.00630 -0.00026 0.10345 11 O 0.00442 -0.00172 0.10324 12 O -0.00203 -0.00836 -0.01770 13 O 0.02933 0.01187 0.09194 14 O -0.00004 0.00912 -0.35061 15 O 0.00001 -0.02095 0.52699 16 O -0.45664 -0.00145 -0.65582 17 O 0.45667 -0.00145 -0.65581 18 O -0.00191 0.02698 0.23852 19 O 0.00052 -0.11549 0.50954 20 O -0.11044 0.02287 -0.01299 21 O 0.11024 0.02253 -0.01322 22 O 0.00273 -0.03882 -0.03509 23 O -0.00057 -0.07994 -0.06281 24 O 0.16085 -0.01583 0.02685 25 O -0.15952 -0.01591 0.02994 26 O -0.00483 0.04107 -0.11061 27 O 0.00830 -0.00358 -0.07317 28 O -0.00569 -0.00064 -0.06500 29 O 0.00006 0.00191 -0.31117 30 O 0.00013 0.00027 0.65288 31 O -0.45699 0.00118 -0.65531 32 O 0.45699 0.00116 -0.65532 33 O 0.00234 -0.02815 0.15750 34 O -0.00015 0.01718 0.60008 35 O -0.10476 -0.01548 -0.02724 36 O 0.10470 -0.01485 -0.02702 37 O 0.00067 -0.01376 0.03586 38 O 0.00911 -0.00383 0.02191 39 O 0.15583 0.01016 0.02653 40 O -0.15659 0.01115 0.02986 41 O -0.00374 0.04765 -0.10244 42 O 0.00209 -0.02125 -0.05495 43 O -0.00205 -0.01639 -0.05514 44 O -0.00001 0.02954 1.44317 45 O 0.00008 -0.03100 1.44409 46 O -0.00003 0.00059 1.38021 47 Ru 0.00000 0.00362 1.64694 48 Ru 0.00006 0.00011 -2.38233 49 Ru 0.00056 0.12533 -0.36625 50 Ru -0.00025 -0.01233 -0.34782 51 Ru -0.00027 0.03784 -0.01788 52 Ru -0.00200 0.00302 -0.14894 53 Ru -0.00210 -0.00797 0.06758 54 Ru 0.00062 0.02695 0.07434 55 Ru -0.00000 -0.00283 1.64769 56 Ru -0.00019 0.05387 -2.35827 57 Ru 0.00015 -0.13760 -0.37809 58 Ru 0.00002 0.06540 -0.28664 59 Ru 0.00030 -0.05637 -0.03378 60 Ru -0.00272 0.04903 0.06814 61 Ru 0.00080 0.02422 0.01485 62 Ru 0.00001 -0.00029 1.62759 63 Ru 0.00010 -0.05645 -2.35619 64 Ru -0.00029 0.01450 0.33938 65 Ru -0.00015 -0.05922 -0.27270 66 Ru 0.00154 -0.00410 -0.06857 67 Ru 0.00195 0.04370 0.09165 68 O -0.00075 0.09094 -0.07511 69 O 0.00295 -0.11503 -0.06885 70 O -0.02904 0.00653 0.07989 71 Ru 0.00306 -0.00191 -0.09052 72 Ti 0.00003 0.00935 -0.03005 73 Ti 0.00131 -0.01677 0.07534 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti 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 3.197971 0.002019 20.166250 ( 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 -0.000793 -0.035211 23.387570 ( 0.0000, 0.0000, 0.0000) 9 O 3.198830 -0.067866 22.795125 ( 0.0000, 0.0000, 0.0000) 10 O 1.283648 1.556198 21.444931 ( 0.0000, 0.0000, 0.0000) 11 O 5.112203 1.556503 21.444740 ( 0.0000, 0.0000, 0.0000) 12 O 0.000164 0.018500 25.793247 ( 0.0000, 0.0000, 0.0000) 13 O 4.424560 1.562301 24.616155 ( 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 3.197756 3.107676 20.164721 ( 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 -0.000350 3.138650 23.380099 ( 0.0000, 0.0000, 0.0000) 23 O 3.197859 3.181524 22.795353 ( 0.0000, 0.0000, 0.0000) 24 O 1.219938 4.674389 21.410437 ( 0.0000, 0.0000, 0.0000) 25 O 5.174944 4.674336 21.410024 ( 0.0000, 0.0000, 0.0000) 26 O 0.000927 3.085918 25.874975 ( 0.0000, 0.0000, 0.0000) 27 O 4.407644 4.674995 24.766365 ( 0.0000, 0.0000, 0.0000) 28 O 1.986825 4.675818 24.764180 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197456 6.226893 20.199024 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000344 6.228498 23.393797 ( 0.0000, 0.0000, 0.0000) 38 O 3.196445 6.216095 22.701043 ( 0.0000, 0.0000, 0.0000) 39 O 1.219371 7.771211 21.410052 ( 0.0000, 0.0000, 0.0000) 40 O 5.175661 7.770965 21.409487 ( 0.0000, 0.0000, 0.0000) 41 O 0.001014 6.207778 25.857116 ( 0.0000, 0.0000, 0.0000) 42 O 4.405582 7.747972 24.760560 ( 0.0000, 0.0000, 0.0000) 43 O 1.989514 7.748817 24.760086 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000009 0.021896 21.439381 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197966 1.554642 21.499063 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197334 0.014670 24.919142 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000308 1.570406 24.676588 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000034 3.095527 21.435314 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197072 3.092504 24.943389 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000146 4.635349 24.777575 ( 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 -0.000203 6.222262 21.453840 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000331 7.768222 24.757067 ( 0.0000, 0.0000, 0.0000) 68 O 3.189467 2.975620 26.640429 ( 0.0000, 0.0000, 0.0000) 69 O 3.199339 0.141312 26.617603 ( 0.0000, 0.0000, 0.0000) 70 O 1.970065 1.560245 24.614495 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197285 6.213723 24.552734 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197677 7.874623 21.416400 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197506 4.547988 21.430589 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:35:09 -3.09 +inf -533.698832 3 1 iter: 2 02:36:04 -2.21 -2.50 -551.186435 3 1 iter: 3 02:36:59 -2.38 -1.51 -533.634989 3 1 iter: 4 02:37:54 -3.27 -2.80 -533.630600 3 1 iter: 5 02:38:50 -3.72 -2.92 -533.612411 3 1 iter: 6 02:39:45 -4.09 -3.04 -533.595840 3 1 iter: 7 02:40:40 -4.43 -3.51 -533.591856 2 1 iter: 8 02:41:35 -4.90 -3.76 -533.595545 2 1 iter: 9 02:42:30 -5.02 -3.51 -533.590423 2 1 iter: 10 02:43:26 -5.52 -3.84 -533.591988 2 1 iter: 11 02:44:21 -5.60 -3.92 -533.590889 2 1 iter: 12 02:45:16 -5.83 -3.89 -533.590808 2 1 iter: 13 02:46:11 -5.89 -4.06 -533.590321 2 1 iter: 14 02:47:07 -6.27 -4.11 -533.591159 2 1 iter: 15 02:48:02 -6.57 -4.38 -533.590761 2 1 iter: 16 02:48:57 -6.82 -4.35 -533.591148 2 1 iter: 17 02:49:52 -7.31 -4.57 -533.591005 2 1 iter: 18 02:50:47 -7.27 -4.56 -533.591066 2 1 iter: 19 02:51:42 -7.60 -4.54 -533.591042 2 1 Converged after 19 iterations. Dipole moment: (-60.252124, -49.794542, -0.247939) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.371945 Potential: -579.821398 External: +0.000000 XC: -391.518091 Entropy (-ST): -1.783494 Local: +24.268250 -------------------------- Free energy: -534.482789 Extrapolated: -533.591042 Dipole-layer corrected work functions: 5.684680, 6.436906 eV Fermi level: -6.06079 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18176 0.51350 0 337 -6.13435 0.45069 0 338 -6.06255 0.33626 0 339 -6.00644 0.24491 1 336 -6.11226 0.41727 1 337 -6.09695 0.39294 1 338 -6.04163 0.30149 1 339 -5.99389 0.22581 No gap Forces in eV/Ang: 0 O -0.00001 -0.00568 -0.34609 1 O -0.00020 0.02537 0.53851 2 O -0.46877 0.00066 -0.66155 3 O 0.46877 0.00067 -0.66157 4 O -0.00142 -0.01780 0.13730 5 O 0.00041 0.14013 0.50220 6 O -0.09621 0.00091 -0.01726 7 O 0.09633 0.00061 -0.01694 8 O 0.00216 0.04815 -0.02123 9 O -0.00308 0.10330 -0.05021 10 O -0.00670 -0.00045 0.06492 11 O 0.00461 -0.00211 0.06425 12 O -0.00157 -0.00988 -0.00244 13 O 0.01855 0.01850 0.11469 14 O -0.00004 0.00955 -0.35036 15 O 0.00005 -0.02185 0.53114 16 O -0.45784 -0.00180 -0.65410 17 O 0.45787 -0.00181 -0.65409 18 O -0.00129 0.03484 0.14278 19 O 0.00050 -0.11886 0.51485 20 O -0.11329 0.02000 -0.00939 21 O 0.11310 0.01982 -0.00959 22 O 0.00228 -0.03097 -0.01984 23 O -0.00098 -0.08004 -0.05048 24 O 0.11704 -0.01461 0.02014 25 O -0.11544 -0.01535 0.02314 26 O -0.00389 0.05121 -0.09312 27 O 0.01318 0.00715 -0.03795 28 O -0.00798 0.00917 -0.02931 29 O 0.00005 0.00194 -0.31055 30 O 0.00010 0.00010 0.65474 31 O -0.45818 0.00146 -0.65364 32 O 0.45819 0.00145 -0.65365 33 O 0.00154 -0.01847 0.15244 34 O 0.00004 0.01672 0.60682 35 O -0.10846 -0.01293 -0.02264 36 O 0.10838 -0.01249 -0.02243 37 O 0.00023 -0.01303 0.02092 38 O 0.00715 -0.00345 -0.05488 39 O 0.11951 0.00727 0.02017 40 O -0.11947 0.00865 0.02407 41 O -0.00320 0.03872 -0.08866 42 O 0.00643 -0.01831 -0.01920 43 O -0.00537 -0.01312 -0.01912 44 O -0.00002 0.03024 1.43852 45 O 0.00008 -0.03172 1.43956 46 O -0.00002 0.00049 1.37617 47 Ru 0.00000 0.00382 1.65196 48 Ru 0.00003 0.00012 -2.38047 49 Ru 0.00053 0.12657 -0.34766 50 Ru -0.00023 -0.01181 -0.35131 51 Ru -0.00038 -0.00403 -0.00174 52 Ru -0.00119 -0.00198 -0.11145 53 Ru -0.00130 -0.03415 0.00019 54 Ru -0.00031 0.01778 0.03202 55 Ru -0.00000 -0.00287 1.65259 56 Ru -0.00019 0.05337 -2.35765 57 Ru 0.00009 -0.13668 -0.35037 58 Ru 0.00002 0.06688 -0.28680 59 Ru 0.00041 -0.01079 -0.02154 60 Ru -0.00146 0.06110 0.00294 61 Ru 0.00103 0.02177 -0.01423 62 Ru 0.00001 -0.00041 1.63304 63 Ru 0.00010 -0.05576 -2.35515 64 Ru -0.00026 0.01297 0.33612 65 Ru -0.00013 -0.06142 -0.27396 66 Ru 0.00073 -0.00446 -0.08066 67 Ru 0.00129 0.03665 0.04576 68 O 0.00773 0.08572 -0.04720 69 O 0.00260 -0.13327 -0.03196 70 O -0.01688 0.01446 0.09996 71 Ru 0.00207 -0.00474 0.02349 72 Ti 0.00016 0.01798 -0.03289 73 Ti 0.00110 -0.02814 0.07393 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197796 0.004842 20.174188 ( 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 -0.000541 -0.031889 23.385852 ( 0.0000, 0.0000, 0.0000) 9 O 3.198454 -0.058529 22.794713 ( 0.0000, 0.0000, 0.0000) 10 O 1.282623 1.556316 21.451640 ( 0.0000, 0.0000, 0.0000) 11 O 5.113094 1.556572 21.451408 ( 0.0000, 0.0000, 0.0000) 12 O -0.000037 0.018975 25.795805 ( 0.0000, 0.0000, 0.0000) 13 O 4.425101 1.563048 24.624066 ( 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 3.197614 3.105774 20.172895 ( 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 -0.000130 3.136340 23.378431 ( 0.0000, 0.0000, 0.0000) 23 O 3.197957 3.172974 22.794207 ( 0.0000, 0.0000, 0.0000) 24 O 1.225104 4.674109 21.411408 ( 0.0000, 0.0000, 0.0000) 25 O 5.169940 4.674051 21.411036 ( 0.0000, 0.0000, 0.0000) 26 O 0.000669 3.087619 25.867965 ( 0.0000, 0.0000, 0.0000) 27 O 4.407248 4.674696 24.758946 ( 0.0000, 0.0000, 0.0000) 28 O 1.987334 4.675734 24.757218 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197611 6.225586 20.203049 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000209 6.227315 23.396067 ( 0.0000, 0.0000, 0.0000) 38 O 3.197017 6.215975 22.703129 ( 0.0000, 0.0000, 0.0000) 39 O 1.224626 7.771254 21.410812 ( 0.0000, 0.0000, 0.0000) 40 O 5.170410 7.771076 21.410379 ( 0.0000, 0.0000, 0.0000) 41 O 0.000876 6.211323 25.856265 ( 0.0000, 0.0000, 0.0000) 42 O 4.404976 7.748265 24.753227 ( 0.0000, 0.0000, 0.0000) 43 O 1.990163 7.749323 24.752570 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000036 0.022644 21.438749 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197852 1.555059 21.499943 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197275 0.015188 24.920437 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000250 1.570426 24.679794 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000038 3.094190 21.434527 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197003 3.093662 24.945265 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000108 4.639060 24.774668 ( 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 -0.000111 6.222047 21.454019 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000247 7.770447 24.758306 ( 0.0000, 0.0000, 0.0000) 68 O 3.189411 2.981903 26.641828 ( 0.0000, 0.0000, 0.0000) 69 O 3.199553 0.132804 26.618792 ( 0.0000, 0.0000, 0.0000) 70 O 1.969584 1.560577 24.621639 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197408 6.213799 24.549007 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197693 7.873508 21.412830 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197595 4.549548 21.432982 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:53:48 -2.62 +inf -534.238718 3 1 iter: 2 02:54:43 -1.63 -2.21 -594.514309 37 1 iter: 3 02:55:38 -1.87 -1.31 -533.747729 37 1 iter: 4 02:56:33 -2.55 -2.48 -533.657372 3 1 iter: 5 02:57:28 -3.32 -2.68 -533.605744 3 1 iter: 6 02:58:23 -3.66 -2.91 -533.597902 3 1 iter: 7 02:59:19 -3.95 -3.17 -533.596806 3 1 iter: 8 03:00:14 -4.34 -3.45 -533.596056 2 1 iter: 9 03:01:09 -4.38 -3.46 -533.614188 2 1 iter: 10 03:02:03 -4.87 -3.08 -533.599884 2 1 iter: 11 03:02:58 -5.03 -3.54 -533.594032 3 1 iter: 12 03:03:53 -5.17 -3.50 -533.597500 3 1 iter: 13 03:04:49 -5.42 -3.87 -533.595678 2 1 iter: 14 03:05:44 -5.57 -3.89 -533.596768 2 1 iter: 15 03:06:39 -5.85 -4.14 -533.596131 2 1 iter: 16 03:07:34 -6.14 -3.92 -533.598101 2 1 iter: 17 03:08:29 -6.43 -3.87 -533.596862 2 1 iter: 18 03:09:24 -6.50 -4.22 -533.597319 2 1 iter: 19 03:10:19 -6.79 -4.25 -533.596489 2 1 iter: 20 03:11:15 -6.95 -4.29 -533.597036 2 1 iter: 21 03:12:10 -6.78 -4.46 -533.596416 2 1 iter: 22 03:13:05 -6.89 -4.25 -533.597444 2 1 iter: 23 03:14:00 -6.95 -4.21 -533.596761 2 1 iter: 24 03:14:55 -7.33 -4.79 -533.596768 2 1 iter: 25 03:15:50 -7.68 -4.69 -533.596722 2 1 Converged after 25 iterations. Dipole moment: (-60.265360, -51.127091, -0.244759) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.881940 Potential: -580.242625 External: +0.000000 XC: -391.623705 Entropy (-ST): -1.788503 Local: +24.281919 -------------------------- Free energy: -534.490973 Extrapolated: -533.596722 Dipole-layer corrected work functions: 5.684775, 6.427354 eV Fermi level: -6.05606 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17759 0.51416 0 337 -6.12837 0.44886 0 338 -6.05016 0.32350 0 339 -6.00221 0.24569 1 336 -6.10725 0.41682 1 337 -6.09054 0.39024 1 338 -6.03770 0.30282 1 339 -5.99008 0.22718 Gap: 0.040 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.00687 -0.34618 1 O -0.00013 0.02647 0.54823 2 O -0.46757 0.00066 -0.66179 3 O 0.46757 0.00068 -0.66178 4 O -0.00041 -0.01370 -0.01029 5 O 0.00025 0.14452 0.51420 6 O -0.09697 0.00106 -0.01370 7 O 0.09698 0.00078 -0.01365 8 O 0.00056 0.02681 -0.00036 9 O -0.00052 0.02156 -0.04850 10 O -0.00440 -0.00115 0.01402 11 O 0.00286 -0.00248 0.01261 12 O -0.00071 -0.00995 0.02439 13 O -0.00657 0.02401 0.13221 14 O -0.00003 0.01066 -0.34975 15 O 0.00011 -0.02336 0.54139 16 O -0.45670 -0.00183 -0.65461 17 O 0.45672 -0.00184 -0.65460 18 O -0.00088 0.03817 -0.01466 19 O 0.00045 -0.12334 0.52284 20 O -0.11740 0.01708 -0.00523 21 O 0.11725 0.01707 -0.00543 22 O 0.00060 -0.00964 0.02054 23 O -0.00190 -0.01823 -0.00955 24 O 0.00625 -0.00408 0.00319 25 O -0.00462 -0.00493 0.00577 26 O -0.00111 0.07055 -0.05388 27 O 0.01436 0.00974 0.01508 28 O -0.01186 0.01419 0.02123 29 O 0.00002 0.00197 -0.30972 30 O 0.00004 0.00021 0.66078 31 O -0.45701 0.00143 -0.65412 32 O 0.45701 0.00142 -0.65412 33 O -0.00002 0.00597 0.12234 34 O 0.00010 0.01562 0.62352 35 O -0.11470 -0.01045 -0.01568 36 O 0.11463 -0.01023 -0.01548 37 O -0.00085 -0.00180 -0.02496 38 O 0.00418 -0.00322 -0.10705 39 O 0.00991 -0.00457 -0.00060 40 O -0.00748 -0.00377 0.00276 41 O -0.00294 0.01808 -0.05777 42 O 0.02903 -0.01078 0.01133 43 O -0.02696 -0.00961 0.01251 44 O -0.00003 0.03041 1.43625 45 O 0.00008 -0.03218 1.43780 46 O 0.00000 0.00059 1.37620 47 Ru 0.00000 0.00331 1.65041 48 Ru -0.00002 -0.00019 -2.37043 49 Ru 0.00025 0.12248 -0.31414 50 Ru -0.00009 -0.01180 -0.36062 51 Ru 0.00038 -0.04808 0.04598 52 Ru -0.00058 -0.00589 0.03398 53 Ru 0.00020 -0.05162 -0.06960 54 Ru -0.00146 -0.00023 -0.03622 55 Ru 0.00000 -0.00234 1.65056 56 Ru -0.00019 0.05407 -2.35188 57 Ru -0.00017 -0.12757 -0.29465 58 Ru -0.00001 0.07079 -0.29144 59 Ru 0.00054 0.04126 0.02769 60 Ru 0.00262 0.04658 -0.05735 61 Ru 0.00106 0.03003 -0.06107 62 Ru 0.00001 -0.00036 1.63226 63 Ru 0.00009 -0.05583 -2.34847 64 Ru -0.00004 0.00899 0.33330 65 Ru -0.00008 -0.06504 -0.27990 66 Ru -0.00081 -0.00579 -0.07064 67 Ru 0.00041 0.01055 -0.01810 68 O 0.01556 0.06302 -0.02552 69 O 0.00490 -0.10772 0.00421 70 O 0.00694 0.02677 0.12390 71 Ru 0.00090 -0.00093 0.06387 72 Ti 0.00002 0.02401 -0.02748 73 Ti 0.00076 -0.04507 0.08280 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti 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 3.197706 0.005898 20.177786 ( 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 -0.000416 -0.029906 23.385043 ( 0.0000, 0.0000, 0.0000) 9 O 3.198281 -0.054040 22.793709 ( 0.0000, 0.0000, 0.0000) 10 O 1.282101 1.556368 21.455072 ( 0.0000, 0.0000, 0.0000) 11 O 5.113535 1.556580 21.454792 ( 0.0000, 0.0000, 0.0000) 12 O -0.000141 0.018994 25.797415 ( 0.0000, 0.0000, 0.0000) 13 O 4.425214 1.563799 24.630018 ( 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 3.197531 3.105603 20.176545 ( 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 -0.000022 3.135136 23.378107 ( 0.0000, 0.0000, 0.0000) 23 O 3.197969 3.168946 22.793606 ( 0.0000, 0.0000, 0.0000) 24 O 1.227586 4.673944 21.411924 ( 0.0000, 0.0000, 0.0000) 25 O 5.167559 4.673871 21.411616 ( 0.0000, 0.0000, 0.0000) 26 O 0.000535 3.089676 25.863664 ( 0.0000, 0.0000, 0.0000) 27 O 4.407291 4.674706 24.755639 ( 0.0000, 0.0000, 0.0000) 28 O 1.987367 4.675930 24.754220 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197680 6.225118 20.207216 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000164 6.226739 23.396665 ( 0.0000, 0.0000, 0.0000) 38 O 3.197361 6.215857 22.702452 ( 0.0000, 0.0000, 0.0000) 39 O 1.227175 7.771169 21.411152 ( 0.0000, 0.0000, 0.0000) 40 O 5.167905 7.771032 21.410835 ( 0.0000, 0.0000, 0.0000) 41 O 0.000760 6.213318 25.854960 ( 0.0000, 0.0000, 0.0000) 42 O 4.405238 7.748192 24.749816 ( 0.0000, 0.0000, 0.0000) 43 O 1.989956 7.749361 24.749094 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000037 0.022224 21.439323 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197789 1.555162 21.501172 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197252 0.014595 24.920195 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000249 1.570397 24.680664 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000050 3.094223 21.434748 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197019 3.094952 24.945543 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000073 4.641375 24.772403 ( 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 -0.000083 6.221848 21.452894 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000200 7.771659 24.758772 ( 0.0000, 0.0000, 0.0000) 68 O 3.189639 2.985932 26.641965 ( 0.0000, 0.0000, 0.0000) 69 O 3.199748 0.127072 26.619324 ( 0.0000, 0.0000, 0.0000) 70 O 1.969495 1.561195 24.627113 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197481 6.213879 24.547639 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197699 7.873682 21.410528 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197650 4.549177 21.435423 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:17:56 -3.11 +inf -533.916603 3 1 iter: 2 03:18:51 -1.97 -2.38 -567.742726 37 1 iter: 3 03:19:46 -2.18 -1.40 -533.694933 33 1 iter: 4 03:20:42 -2.83 -2.57 -533.623762 3 1 iter: 5 03:21:37 -3.63 -2.91 -533.599080 3 1 iter: 6 03:22:32 -4.04 -3.24 -533.597034 2 1 iter: 7 03:23:27 -4.36 -3.36 -533.595446 2 1 iter: 8 03:24:23 -4.11 -3.42 -533.680258 3 1 iter: 9 03:25:18 -4.56 -2.70 -533.598068 3 1 iter: 10 03:26:13 -5.23 -3.85 -533.599389 2 1 iter: 11 03:27:09 -5.53 -3.79 -533.598399 2 1 iter: 12 03:28:04 -5.58 -3.79 -533.598970 2 1 iter: 13 03:28:59 -5.80 -3.84 -533.597776 2 1 iter: 14 03:29:54 -6.09 -4.18 -533.598571 2 1 iter: 15 03:30:49 -6.33 -4.02 -533.597685 2 1 iter: 16 03:31:45 -6.75 -4.51 -533.597554 2 1 iter: 17 03:32:40 -7.11 -4.41 -533.597822 2 1 iter: 18 03:33:35 -7.15 -4.48 -533.598033 2 1 iter: 19 03:34:30 -7.45 -4.50 -533.597636 2 1 Converged after 19 iterations. Dipole moment: (-60.267056, -51.624160, -0.244419) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.187150 Potential: -580.488868 External: +0.000000 XC: -391.691070 Entropy (-ST): -1.792034 Local: +24.291169 -------------------------- Free energy: -534.493653 Extrapolated: -533.597636 Dipole-layer corrected work functions: 5.684668, 6.426213 eV Fermi level: -6.05544 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17715 0.51437 0 337 -6.12735 0.44827 0 338 -6.04540 0.31662 0 339 -6.00172 0.24589 1 336 -6.10659 0.41677 1 337 -6.08877 0.38837 1 338 -6.03735 0.30327 1 339 -5.99030 0.22845 Gap: 0.043 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.00702 -0.34782 1 O -0.00009 0.02664 0.54782 2 O -0.46832 0.00071 -0.66190 3 O 0.46832 0.00072 -0.66188 4 O -0.00016 -0.00397 -0.09225 5 O 0.00010 0.14366 0.52785 6 O -0.09781 0.00116 -0.00683 7 O 0.09777 0.00089 -0.00706 8 O -0.00144 0.00280 0.01911 9 O 0.00240 -0.01246 -0.02194 10 O -0.01102 -0.00233 -0.01801 11 O 0.00873 -0.00343 -0.01767 12 O 0.00013 -0.01016 0.02401 13 O -0.00631 0.00943 0.11014 14 O -0.00003 0.01080 -0.35090 15 O 0.00015 -0.02366 0.54098 16 O -0.45756 -0.00191 -0.65484 17 O 0.45757 -0.00192 -0.65483 18 O -0.00058 0.03137 -0.08232 19 O 0.00034 -0.12290 0.53216 20 O -0.12031 0.01643 0.00095 21 O 0.12019 0.01662 0.00071 22 O -0.00028 0.01096 0.03208 23 O -0.00208 0.01749 0.03062 24 O -0.06475 -0.00203 -0.00607 25 O 0.06655 -0.00312 -0.00437 26 O -0.00011 0.08171 -0.03123 27 O 0.00572 0.01999 0.04106 28 O -0.00787 0.02481 0.04006 29 O 0.00002 0.00177 -0.31155 30 O 0.00001 0.00019 0.66064 31 O -0.45789 0.00141 -0.65438 32 O 0.45789 0.00140 -0.65438 33 O -0.00055 0.00917 0.06441 34 O 0.00008 0.01451 0.62697 35 O -0.11866 -0.00965 -0.00786 36 O 0.11861 -0.00963 -0.00773 37 O -0.00075 0.00784 -0.06259 38 O 0.00201 0.00075 -0.09282 39 O -0.06455 -0.00858 -0.00841 40 O 0.06746 -0.00768 -0.00624 41 O -0.00333 -0.00312 -0.02095 42 O 0.02979 -0.00634 0.01964 43 O -0.02853 -0.00797 0.01909 44 O -0.00003 0.03001 1.43705 45 O 0.00008 -0.03207 1.43909 46 O 0.00001 0.00063 1.37780 47 Ru 0.00000 0.00326 1.65138 48 Ru -0.00004 -0.00043 -2.36817 49 Ru 0.00023 0.12254 -0.28908 50 Ru -0.00010 -0.01222 -0.36071 51 Ru 0.00003 -0.06193 0.03667 52 Ru 0.00032 -0.00353 0.04926 53 Ru 0.00133 -0.03942 -0.06247 54 Ru -0.00114 -0.01933 -0.03857 55 Ru 0.00001 -0.00219 1.65131 56 Ru -0.00018 0.05369 -2.35096 57 Ru -0.00021 -0.12267 -0.25450 58 Ru -0.00001 0.06891 -0.29332 59 Ru 0.00013 0.05683 0.02552 60 Ru 0.00249 0.02621 -0.06222 61 Ru 0.00140 0.03221 -0.06330 62 Ru 0.00001 -0.00042 1.63374 63 Ru 0.00008 -0.05505 -2.34699 64 Ru -0.00004 0.00572 0.36111 65 Ru -0.00006 -0.06243 -0.28197 66 Ru -0.00047 0.00081 -0.04617 67 Ru 0.00003 0.01120 -0.05469 68 O 0.00959 0.05954 -0.01205 69 O 0.00907 -0.07875 0.00471 70 O 0.01017 0.01825 0.12255 71 Ru -0.00005 0.00152 0.06202 72 Ti 0.00005 0.00133 -0.01926 73 Ti 0.00020 -0.02934 0.08233 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197656 0.005926 20.178505 ( 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 -0.000386 -0.028777 23.384904 ( 0.0000, 0.0000, 0.0000) 9 O 3.198253 -0.052081 22.792212 ( 0.0000, 0.0000, 0.0000) 10 O 1.281675 1.556295 21.456402 ( 0.0000, 0.0000, 0.0000) 11 O 5.113870 1.556454 21.456109 ( 0.0000, 0.0000, 0.0000) 12 O -0.000186 0.018700 25.798169 ( 0.0000, 0.0000, 0.0000) 13 O 4.425357 1.564405 24.635133 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197477 3.106594 20.177571 ( 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 0.000025 3.134681 23.378387 ( 0.0000, 0.0000, 0.0000) 23 O 3.197905 3.167534 22.793353 ( 0.0000, 0.0000, 0.0000) 24 O 1.228174 4.673678 21.412120 ( 0.0000, 0.0000, 0.0000) 25 O 5.167049 4.673573 21.411910 ( 0.0000, 0.0000, 0.0000) 26 O 0.000450 3.092545 25.861021 ( 0.0000, 0.0000, 0.0000) 27 O 4.407554 4.675200 24.755284 ( 0.0000, 0.0000, 0.0000) 28 O 1.987109 4.676624 24.754033 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197705 6.224979 20.211281 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000167 6.226668 23.395575 ( 0.0000, 0.0000, 0.0000) 38 O 3.197595 6.215796 22.700481 ( 0.0000, 0.0000, 0.0000) 39 O 1.227783 7.771048 21.411246 ( 0.0000, 0.0000, 0.0000) 40 O 5.167375 7.770952 21.411055 ( 0.0000, 0.0000, 0.0000) 41 O 0.000607 6.214158 25.852817 ( 0.0000, 0.0000, 0.0000) 42 O 4.406053 7.747697 24.749193 ( 0.0000, 0.0000, 0.0000) 43 O 1.989193 7.748897 24.748451 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000039 0.020909 21.440308 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197757 1.555099 21.501166 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197257 0.013356 24.918893 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000273 1.570310 24.680558 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000060 3.095122 21.435131 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197071 3.096379 24.944389 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000023 4.642830 24.770233 ( 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 -0.000078 6.221745 21.450694 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000170 7.772601 24.758266 ( 0.0000, 0.0000, 0.0000) 68 O 3.189972 2.989151 26.640697 ( 0.0000, 0.0000, 0.0000) 69 O 3.200026 0.122617 26.618732 ( 0.0000, 0.0000, 0.0000) 70 O 1.969442 1.561928 24.632233 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197529 6.213937 24.548459 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197701 7.873491 21.409679 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197683 4.548580 21.439267 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:36:37 -3.26 +inf -533.976252 3 1 iter: 2 03:37:32 -1.91 -2.35 -573.220018 32 1 iter: 3 03:38:27 -2.12 -1.38 -533.705105 36 1 iter: 4 03:39:22 -2.83 -2.57 -533.629852 3 1 iter: 5 03:40:17 -3.62 -2.95 -533.602001 3 1 iter: 6 03:41:12 -4.05 -3.29 -533.598990 2 1 iter: 7 03:42:08 -4.30 -3.38 -533.596612 2 1 iter: 8 03:43:03 -4.00 -3.38 -533.715945 3 1 iter: 9 03:43:58 -4.38 -2.62 -533.597601 3 1 iter: 10 03:44:53 -5.26 -3.62 -533.599724 2 1 iter: 11 03:45:49 -5.60 -3.96 -533.599512 2 1 iter: 12 03:46:44 -5.69 -3.93 -533.600254 2 1 iter: 13 03:47:39 -5.98 -3.91 -533.599881 2 1 iter: 14 03:48:34 -6.22 -4.03 -533.599840 2 1 iter: 15 03:49:29 -6.36 -4.15 -533.598884 2 1 iter: 16 03:50:24 -6.85 -4.45 -533.599423 2 1 iter: 17 03:51:19 -7.04 -4.50 -533.598941 2 1 iter: 18 03:52:15 -7.17 -4.48 -533.599692 2 1 iter: 19 03:53:10 -7.51 -4.35 -533.599104 2 1 Converged after 19 iterations. Dipole moment: (-60.258672, -51.633599, -0.244953) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.530079 Potential: -580.767407 External: +0.000000 XC: -391.760401 Entropy (-ST): -1.794703 Local: +24.295977 -------------------------- Free energy: -534.496455 Extrapolated: -533.599104 Dipole-layer corrected work functions: 5.684225, 6.427392 eV Fermi level: -6.05581 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17764 0.51451 0 337 -6.12809 0.44882 0 338 -6.04356 0.31295 0 339 -6.00188 0.24556 1 336 -6.10716 0.41709 1 337 -6.08831 0.38703 1 338 -6.03786 0.30349 1 339 -5.99160 0.22986 Gap: 0.045 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00656 -0.34663 1 O -0.00007 0.02671 0.54940 2 O -0.46827 0.00079 -0.66133 3 O 0.46827 0.00080 -0.66131 4 O -0.00002 0.00225 -0.10831 5 O 0.00008 0.14017 0.53388 6 O -0.09877 0.00169 -0.00608 7 O 0.09870 0.00142 -0.00640 8 O -0.00128 -0.00440 0.02084 9 O 0.00206 -0.00514 0.00680 10 O -0.01623 -0.00079 -0.02342 11 O 0.01482 -0.00112 -0.02271 12 O 0.00042 -0.00559 0.02542 13 O -0.00122 -0.00389 0.05756 14 O -0.00003 0.01014 -0.34942 15 O 0.00018 -0.02382 0.54211 16 O -0.45754 -0.00189 -0.65427 17 O 0.45754 -0.00190 -0.65427 18 O -0.00043 0.02364 -0.09405 19 O 0.00028 -0.12054 0.53445 20 O -0.12114 0.01838 0.00311 21 O 0.12104 0.01861 0.00281 22 O -0.00047 0.01672 0.02412 23 O -0.00178 0.01302 0.05548 24 O -0.07764 0.00257 -0.00835 25 O 0.07894 0.00202 -0.00760 26 O -0.00043 0.06853 -0.03137 27 O 0.00273 0.02489 0.02903 28 O -0.00470 0.02902 0.02689 29 O 0.00001 0.00164 -0.31155 30 O 0.00001 0.00022 0.66404 31 O -0.45788 0.00126 -0.65379 32 O 0.45788 0.00125 -0.65379 33 O -0.00037 0.00996 0.01338 34 O -0.00003 0.01314 0.61938 35 O -0.11991 -0.01130 -0.00494 36 O 0.11986 -0.01133 -0.00487 37 O -0.00035 0.00246 -0.07431 38 O 0.00121 -0.00077 -0.02490 39 O -0.07714 -0.01071 -0.01127 40 O 0.07961 -0.01013 -0.01070 41 O -0.00383 -0.00664 0.00194 42 O 0.01523 0.00041 0.00573 43 O -0.01451 -0.00138 0.00466 44 O -0.00003 0.02932 1.43864 45 O 0.00008 -0.03155 1.44117 46 O 0.00002 0.00049 1.37964 47 Ru 0.00001 0.00348 1.65232 48 Ru -0.00005 -0.00080 -2.36427 49 Ru 0.00014 0.12259 -0.29098 50 Ru -0.00009 -0.01300 -0.35822 51 Ru 0.00006 -0.01719 0.02456 52 Ru -0.00005 0.00151 0.04933 53 Ru 0.00131 -0.00641 -0.03220 54 Ru 0.00028 -0.01134 -0.01405 55 Ru 0.00001 -0.00235 1.65216 56 Ru -0.00018 0.05356 -2.34691 57 Ru -0.00032 -0.11820 -0.24101 58 Ru 0.00000 0.06439 -0.29646 59 Ru -0.00018 0.01525 0.02524 60 Ru 0.00293 -0.00839 -0.03326 61 Ru 0.00013 0.03935 -0.05828 62 Ru 0.00001 -0.00045 1.63481 63 Ru 0.00008 -0.05452 -2.34227 64 Ru -0.00001 0.00320 0.38629 65 Ru -0.00003 -0.05675 -0.28545 66 Ru -0.00006 -0.00085 -0.01547 67 Ru -0.00025 -0.00516 -0.05631 68 O 0.00126 0.06020 0.00128 69 O 0.01230 -0.07335 -0.00712 70 O 0.00687 0.00539 0.08173 71 Ru 0.00012 0.00588 0.00108 72 Ti 0.00012 -0.02261 -0.03022 73 Ti -0.00002 -0.00506 0.06397 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197560 0.006480 20.177857 ( 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 -0.000325 -0.026977 23.385061 ( 0.0000, 0.0000, 0.0000) 9 O 3.198192 -0.048397 22.790550 ( 0.0000, 0.0000, 0.0000) 10 O 1.280435 1.556254 21.458656 ( 0.0000, 0.0000, 0.0000) 11 O 5.114947 1.556341 21.458347 ( 0.0000, 0.0000, 0.0000) 12 O -0.000272 0.018268 25.800351 ( 0.0000, 0.0000, 0.0000) 13 O 4.425553 1.565127 24.644120 ( 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 3.197373 3.108169 20.177722 ( 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 0.000111 3.134193 23.379266 ( 0.0000, 0.0000, 0.0000) 23 O 3.197806 3.164812 22.794458 ( 0.0000, 0.0000, 0.0000) 24 O 1.227778 4.673464 21.412354 ( 0.0000, 0.0000, 0.0000) 25 O 5.167604 4.673315 21.412275 ( 0.0000, 0.0000, 0.0000) 26 O 0.000290 3.098122 25.855456 ( 0.0000, 0.0000, 0.0000) 27 O 4.408195 4.675963 24.753654 ( 0.0000, 0.0000, 0.0000) 28 O 1.986446 4.677793 24.752622 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197754 6.224934 20.217973 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000149 6.226380 23.392777 ( 0.0000, 0.0000, 0.0000) 38 O 3.198025 6.215653 22.698678 ( 0.0000, 0.0000, 0.0000) 39 O 1.227414 7.770562 21.411213 ( 0.0000, 0.0000, 0.0000) 40 O 5.167906 7.770537 21.411193 ( 0.0000, 0.0000, 0.0000) 41 O 0.000295 6.215709 25.850338 ( 0.0000, 0.0000, 0.0000) 42 O 4.407660 7.747702 24.746495 ( 0.0000, 0.0000, 0.0000) 43 O 1.987683 7.748913 24.745665 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000038 0.019102 21.442106 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197688 1.555149 21.503611 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197293 0.011595 24.917347 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000280 1.569924 24.680633 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000068 3.096301 21.436316 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197211 3.098191 24.943188 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000044 4.646293 24.765739 ( 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 -0.000057 6.221531 21.447712 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000127 7.774048 24.756729 ( 0.0000, 0.0000, 0.0000) 68 O 3.190373 2.995788 26.639542 ( 0.0000, 0.0000, 0.0000) 69 O 3.200752 0.113729 26.618047 ( 0.0000, 0.0000, 0.0000) 70 O 1.969513 1.562974 24.641765 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197600 6.214312 24.548382 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197709 7.873352 21.406251 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197736 4.547105 21.445149 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:55:15 -2.84 +inf -533.865513 3 1 iter: 2 03:56:10 -2.06 -2.44 -559.471477 35 1 iter: 3 03:57:06 -2.26 -1.44 -533.803628 4 1 iter: 4 03:58:01 -2.90 -2.43 -533.624694 3 1 iter: 5 03:58:56 -3.75 -3.01 -533.605577 3 1 iter: 6 03:59:52 -4.24 -3.41 -533.600614 2 1 iter: 7 04:00:47 -4.55 -3.47 -533.597784 2 1 iter: 8 04:01:42 -4.36 -3.35 -533.650891 3 1 iter: 9 04:02:37 -4.75 -2.82 -533.597479 3 1 iter: 10 04:03:32 -5.36 -3.40 -533.600042 3 1 iter: 11 04:04:27 -5.45 -3.56 -533.601874 2 1 iter: 12 04:05:22 -5.67 -3.72 -533.603519 2 1 iter: 13 04:06:17 -5.87 -3.56 -533.600208 2 1 iter: 14 04:07:12 -5.83 -4.05 -533.601026 2 1 iter: 15 04:08:07 -6.02 -3.95 -533.599735 2 1 iter: 16 04:09:03 -6.64 -4.38 -533.599834 2 1 iter: 17 04:09:58 -6.88 -4.47 -533.600132 2 1 iter: 18 04:10:53 -7.38 -4.50 -533.600030 2 1 iter: 19 04:11:49 -7.57 -4.57 -533.599806 2 1 Converged after 19 iterations. Dipole moment: (-60.242202, -51.701666, -0.246036) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.099610 Potential: -581.226974 External: +0.000000 XC: -391.877029 Entropy (-ST): -1.799311 Local: +24.304243 -------------------------- Free energy: -534.499462 Extrapolated: -533.599806 Dipole-layer corrected work functions: 5.684909, 6.431361 eV Fermi level: -6.05814 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18008 0.51465 0 337 -6.13033 0.44869 0 338 -6.04227 0.30695 0 339 -6.00400 0.24526 1 336 -6.10975 0.41750 1 337 -6.08906 0.38447 1 338 -6.03995 0.30310 1 339 -5.99579 0.23267 Gap: 0.047 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00548 -0.34610 1 O -0.00003 0.02675 0.55036 2 O -0.46831 0.00091 -0.66178 3 O 0.46831 0.00092 -0.66174 4 O 0.00036 0.00828 -0.09124 5 O 0.00007 0.13534 0.54665 6 O -0.09872 0.00266 -0.00769 7 O 0.09859 0.00238 -0.00822 8 O -0.00113 -0.00771 0.02014 9 O 0.00149 -0.01399 0.04847 10 O -0.00898 0.00125 -0.02758 11 O 0.00928 0.00215 -0.02660 12 O 0.00090 -0.00732 0.01256 13 O 0.00881 -0.02190 0.00128 14 O -0.00002 0.00869 -0.34858 15 O 0.00024 -0.02409 0.54278 16 O -0.45772 -0.00188 -0.65470 17 O 0.45772 -0.00189 -0.65469 18 O -0.00023 0.01767 -0.07514 19 O 0.00022 -0.11719 0.54170 20 O -0.12169 0.02232 0.00522 21 O 0.12159 0.02267 0.00483 22 O -0.00086 0.02065 0.00971 23 O -0.00149 0.02372 0.08246 24 O -0.06047 0.00146 -0.00465 25 O 0.06040 0.00175 -0.00540 26 O -0.00037 0.03645 -0.02007 27 O -0.01073 0.04099 0.01864 28 O 0.00926 0.04310 0.01278 29 O 0.00001 0.00156 -0.31304 30 O -0.00001 0.00021 0.66795 31 O -0.45811 0.00101 -0.65417 32 O 0.45810 0.00101 -0.65417 33 O -0.00014 0.00135 -0.08836 34 O -0.00011 0.01084 0.60273 35 O -0.12176 -0.01446 -0.00076 36 O 0.12174 -0.01461 -0.00075 37 O -0.00001 -0.00177 -0.07640 38 O -0.00128 0.00203 0.01745 39 O -0.06049 -0.00477 -0.00974 40 O 0.06145 -0.00486 -0.01151 41 O -0.00241 -0.01205 0.02499 42 O -0.01198 -0.00021 -0.01114 43 O 0.01060 -0.00126 -0.01249 44 O -0.00004 0.02764 1.43550 45 O 0.00008 -0.03014 1.43900 46 O 0.00002 0.00009 1.37621 47 Ru 0.00001 0.00409 1.65187 48 Ru -0.00008 -0.00160 -2.36847 49 Ru 0.00002 0.12760 -0.30588 50 Ru -0.00004 -0.01358 -0.35395 51 Ru -0.00023 0.03074 -0.00455 52 Ru 0.00005 0.00707 -0.01778 53 Ru 0.00200 0.03486 0.00383 54 Ru 0.00287 -0.00940 0.02604 55 Ru 0.00001 -0.00279 1.65151 56 Ru -0.00018 0.05276 -2.35012 57 Ru -0.00049 -0.11404 -0.22626 58 Ru 0.00003 0.05633 -0.30001 59 Ru -0.00060 -0.02899 0.00832 60 Ru 0.00272 -0.04025 0.01347 61 Ru -0.00137 0.04509 -0.02326 62 Ru 0.00000 -0.00056 1.63466 63 Ru 0.00009 -0.05278 -2.34409 64 Ru 0.00000 -0.00134 0.41559 65 Ru 0.00001 -0.04751 -0.28978 66 Ru 0.00070 0.00061 0.01084 67 Ru -0.00074 -0.01338 -0.03772 68 O -0.00543 0.06764 0.02822 69 O 0.01267 -0.09791 -0.01113 70 O -0.00877 -0.01925 0.00334 71 Ru 0.00070 0.00883 -0.01850 72 Ti 0.00038 -0.04780 -0.04967 73 Ti -0.00042 0.01898 0.01682 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197517 0.006848 20.175816 ( 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 -0.000308 -0.026237 23.385568 ( 0.0000, 0.0000, 0.0000) 9 O 3.198177 -0.047018 22.790418 ( 0.0000, 0.0000, 0.0000) 10 O 1.279601 1.556252 21.459224 ( 0.0000, 0.0000, 0.0000) 11 O 5.115703 1.556324 21.458922 ( 0.0000, 0.0000, 0.0000) 12 O -0.000305 0.017903 25.801642 ( 0.0000, 0.0000, 0.0000) 13 O 4.425805 1.565106 24.648701 ( 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 3.197314 3.109346 20.176362 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000143 3.134315 23.379965 ( 0.0000, 0.0000, 0.0000) 23 O 3.197728 3.164014 22.796362 ( 0.0000, 0.0000, 0.0000) 24 O 1.226553 4.673371 21.412408 ( 0.0000, 0.0000, 0.0000) 25 O 5.168907 4.673209 21.412375 ( 0.0000, 0.0000, 0.0000) 26 O 0.000203 3.101555 25.852397 ( 0.0000, 0.0000, 0.0000) 27 O 4.408593 4.676737 24.752973 ( 0.0000, 0.0000, 0.0000) 28 O 1.986011 4.678820 24.751938 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197778 6.224954 20.220182 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000136 6.226239 23.390056 ( 0.0000, 0.0000, 0.0000) 38 O 3.198224 6.215625 22.698526 ( 0.0000, 0.0000, 0.0000) 39 O 1.226197 7.770240 21.411037 ( 0.0000, 0.0000, 0.0000) 40 O 5.169224 7.770245 21.411067 ( 0.0000, 0.0000, 0.0000) 41 O 0.000097 6.216225 25.849415 ( 0.0000, 0.0000, 0.0000) 42 O 4.408566 7.748067 24.744711 ( 0.0000, 0.0000, 0.0000) 43 O 1.986804 7.749253 24.743816 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000041 0.018533 21.442937 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197650 1.555274 21.504821 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197352 0.011004 24.916678 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000231 1.569569 24.681053 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000061 3.096575 21.437057 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197335 3.098647 24.942893 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000057 4.648646 24.763145 ( 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 -0.000036 6.221439 21.446262 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000120 7.774672 24.755362 ( 0.0000, 0.0000, 0.0000) 68 O 3.190507 3.000253 26.639384 ( 0.0000, 0.0000, 0.0000) 69 O 3.201332 0.107516 26.617496 ( 0.0000, 0.0000, 0.0000) 70 O 1.969378 1.563152 24.646568 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197636 6.214698 24.548630 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197719 7.872805 21.403350 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197754 4.546334 21.448058 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:13:55 -3.21 +inf -534.194630 3 1 iter: 2 04:14:50 -1.71 -2.24 -592.163627 34 1 iter: 3 04:15:45 -1.93 -1.32 -533.687334 37 1 iter: 4 04:16:40 -2.71 -2.60 -533.633941 3 1 iter: 5 04:17:35 -3.37 -2.85 -533.605130 3 1 iter: 6 04:18:30 -3.78 -3.03 -533.600945 3 1 iter: 7 04:19:25 -4.04 -3.26 -533.599714 2 1 iter: 8 04:20:20 -4.41 -3.62 -533.602721 2 1 iter: 9 04:21:15 -4.88 -3.82 -533.599912 2 1 iter: 10 04:22:10 -5.02 -3.72 -533.602624 2 1 iter: 11 04:23:05 -5.30 -3.88 -533.600604 2 1 iter: 12 04:24:01 -5.56 -4.13 -533.600606 2 1 iter: 13 04:24:57 -5.78 -4.06 -533.600972 2 1 iter: 14 04:25:52 -6.03 -4.24 -533.601824 2 1 iter: 15 04:26:47 -6.32 -4.17 -533.600917 2 1 iter: 16 04:27:42 -6.54 -4.52 -533.601478 2 1 iter: 17 04:28:37 -6.83 -4.36 -533.601227 2 1 iter: 18 04:29:32 -7.03 -4.52 -533.601121 2 1 iter: 19 04:30:27 -7.32 -4.66 -533.601252 2 1 iter: 20 04:31:22 -7.48 -4.58 -533.601340 2 1 Converged after 20 iterations. Dipole moment: (-60.230907, -51.644457, -0.247448) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.292330 Potential: -581.378145 External: +0.000000 XC: -391.923287 Entropy (-ST): -1.800115 Local: +24.307820 -------------------------- Free energy: -534.501398 Extrapolated: -533.601340 Dipole-layer corrected work functions: 5.683951, 6.434687 eV Fermi level: -6.05932 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18113 0.51448 0 337 -6.13220 0.44970 0 338 -6.04057 0.30218 0 339 -6.00573 0.24610 1 336 -6.11119 0.41790 1 337 -6.08853 0.38167 1 338 -6.04163 0.30393 1 339 -5.99780 0.23392 Gap: 0.047 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00504 -0.34548 1 O -0.00001 0.02671 0.54998 2 O -0.46772 0.00091 -0.66127 3 O 0.46773 0.00092 -0.66123 4 O 0.00051 0.00664 -0.04145 5 O 0.00008 0.13433 0.55072 6 O -0.09786 0.00348 -0.00916 7 O 0.09770 0.00318 -0.00977 8 O -0.00104 -0.00013 0.00802 9 O 0.00132 -0.02550 0.04255 10 O 0.00708 0.00265 -0.02288 11 O -0.00593 0.00382 -0.02206 12 O 0.00110 -0.01154 0.00638 13 O 0.00228 -0.02215 -0.01138 14 O -0.00002 0.00790 -0.34774 15 O 0.00027 -0.02434 0.54192 16 O -0.45725 -0.00194 -0.65418 17 O 0.45725 -0.00196 -0.65417 18 O -0.00049 0.01453 -0.03334 19 O 0.00019 -0.11656 0.54460 20 O -0.12062 0.02436 0.00545 21 O 0.12052 0.02478 0.00501 22 O -0.00115 0.01454 -0.00066 23 O -0.00101 0.03362 0.06357 24 O -0.02076 -0.00194 -0.00076 25 O 0.01983 -0.00127 -0.00186 26 O -0.00029 0.01020 -0.00880 27 O -0.01862 0.04569 0.01511 28 O 0.01814 0.04660 0.00777 29 O 0.00001 0.00173 -0.31341 30 O -0.00002 0.00033 0.66906 31 O -0.45767 0.00100 -0.65362 32 O 0.45766 0.00100 -0.65362 33 O -0.00012 0.00135 -0.10774 34 O -0.00007 0.00939 0.59297 35 O -0.12149 -0.01617 0.00071 36 O 0.12146 -0.01636 0.00071 37 O -0.00025 -0.00782 -0.04798 38 O -0.00251 0.00339 0.01695 39 O -0.01961 0.00409 -0.00755 40 O 0.01950 0.00354 -0.00992 41 O -0.00101 -0.00447 0.02938 42 O -0.02280 -0.00780 -0.01673 43 O 0.02109 -0.00761 -0.01624 44 O -0.00005 0.02657 1.43914 45 O 0.00008 -0.02940 1.44345 46 O 0.00003 -0.00006 1.37940 47 Ru 0.00001 0.00452 1.65157 48 Ru -0.00010 -0.00232 -2.36487 49 Ru -0.00006 0.13150 -0.32649 50 Ru 0.00001 -0.01350 -0.35001 51 Ru -0.00033 0.05027 -0.01176 52 Ru 0.00010 0.00729 -0.04502 53 Ru 0.00122 0.04184 0.01230 54 Ru 0.00286 -0.00127 0.05073 55 Ru 0.00001 -0.00331 1.65109 56 Ru -0.00019 0.05237 -2.34483 57 Ru -0.00061 -0.11232 -0.22887 58 Ru 0.00005 0.05131 -0.29920 59 Ru -0.00051 -0.04641 0.00271 60 Ru 0.00113 -0.03942 0.04404 61 Ru -0.00146 0.03943 0.01028 62 Ru 0.00000 -0.00043 1.63454 63 Ru 0.00010 -0.05161 -2.33825 64 Ru 0.00001 -0.00378 0.41090 65 Ru 0.00003 -0.04228 -0.29037 66 Ru 0.00082 -0.00098 0.01198 67 Ru -0.00079 -0.01694 -0.00894 68 O -0.00505 0.06890 0.03702 69 O 0.00082 -0.10667 -0.00403 70 O -0.00575 -0.02342 -0.01190 71 Ru 0.00067 0.00946 -0.03183 72 Ti 0.00045 -0.05147 -0.05690 73 Ti -0.00055 0.02106 -0.01003 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti 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 3.197465 0.007470 20.172804 ( 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 -0.000299 -0.025100 23.386360 ( 0.0000, 0.0000, 0.0000) 9 O 3.198173 -0.045796 22.790963 ( 0.0000, 0.0000, 0.0000) 10 O 1.278730 1.556363 21.459813 ( 0.0000, 0.0000, 0.0000) 11 O 5.116497 1.556440 21.459524 ( 0.0000, 0.0000, 0.0000) 12 O -0.000333 0.017107 25.803719 ( 0.0000, 0.0000, 0.0000) 13 O 4.426029 1.564711 24.655056 ( 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 3.197219 3.111240 20.174348 ( 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 0.000167 3.134677 23.381044 ( 0.0000, 0.0000, 0.0000) 23 O 3.197620 3.163667 22.800052 ( 0.0000, 0.0000, 0.0000) 24 O 1.224990 4.673222 21.412574 ( 0.0000, 0.0000, 0.0000) 25 O 5.170558 4.673058 21.412574 ( 0.0000, 0.0000, 0.0000) 26 O 0.000080 3.106285 25.847713 ( 0.0000, 0.0000, 0.0000) 27 O 4.408909 4.678349 24.751688 ( 0.0000, 0.0000, 0.0000) 28 O 1.985646 4.680790 24.750498 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197809 6.225050 20.222028 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000121 6.225781 23.385959 ( 0.0000, 0.0000, 0.0000) 38 O 3.198448 6.215662 22.698974 ( 0.0000, 0.0000, 0.0000) 39 O 1.224660 7.769926 21.410737 ( 0.0000, 0.0000, 0.0000) 40 O 5.170889 7.769958 21.410783 ( 0.0000, 0.0000, 0.0000) 41 O -0.000167 6.217109 25.849111 ( 0.0000, 0.0000, 0.0000) 42 O 4.409572 7.748756 24.741211 ( 0.0000, 0.0000, 0.0000) 43 O 1.985810 7.749924 24.740238 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000052 0.018584 21.443852 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197603 1.555577 21.506226 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197450 0.010682 24.916335 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000120 1.568969 24.682659 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000046 3.096233 21.438197 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197503 3.098910 24.943965 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000052 4.652715 24.760286 ( 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 0.000009 6.221292 21.444437 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000124 7.775333 24.753908 ( 0.0000, 0.0000, 0.0000) 68 O 3.190621 3.007828 26.640463 ( 0.0000, 0.0000, 0.0000) 69 O 3.202017 0.096718 26.617294 ( 0.0000, 0.0000, 0.0000) 70 O 1.969219 1.562957 24.653184 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197683 6.215474 24.547256 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197741 7.872099 21.397374 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197767 4.544646 21.450898 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:33:29 -2.94 +inf -533.739495 2 1 iter: 2 04:34:24 -2.11 -2.44 -556.054284 3 1 iter: 3 04:35:19 -2.29 -1.46 -533.686447 3 1 iter: 4 04:36:14 -3.13 -2.69 -533.657462 3 1 iter: 5 04:37:10 -3.55 -2.83 -533.619720 3 1 iter: 6 04:38:05 -3.97 -3.10 -533.608416 3 1 iter: 7 04:39:00 -4.35 -3.50 -533.602719 3 1 iter: 8 04:39:55 -4.93 -3.73 -533.606861 2 1 iter: 9 04:40:50 -4.92 -3.55 -533.600669 2 1 iter: 10 04:41:45 -5.42 -3.48 -533.602374 2 1 iter: 11 04:42:40 -5.54 -3.84 -533.601504 2 1 iter: 12 04:43:35 -5.69 -3.80 -533.602008 2 1 iter: 13 04:44:30 -6.04 -3.82 -533.602229 2 1 iter: 14 04:45:26 -6.25 -4.15 -533.603146 2 1 iter: 15 04:46:21 -6.71 -4.35 -533.602340 2 1 iter: 16 04:47:16 -6.74 -4.20 -533.603422 2 1 iter: 17 04:48:11 -7.18 -4.33 -533.602961 2 1 iter: 18 04:49:06 -7.26 -4.55 -533.603054 2 1 iter: 19 04:50:01 -7.36 -4.57 -533.603320 2 1 iter: 20 04:50:57 -7.32 -4.39 -533.603066 2 1 iter: 21 04:51:52 -7.20 -4.81 -533.602966 2 1 iter: 22 04:52:47 -7.85 -4.97 -533.603132 2 1 Converged after 22 iterations. Dipole moment: (-60.216058, -51.468108, -0.247698) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.720198 Potential: -581.734725 External: +0.000000 XC: -391.996465 Entropy (-ST): -1.801779 Local: +24.308749 -------------------------- Free energy: -534.504021 Extrapolated: -533.603132 Dipole-layer corrected work functions: 5.684468, 6.435963 eV Fermi level: -6.06022 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18200 0.51445 0 337 -6.13305 0.44962 0 338 -6.03810 0.29662 0 339 -6.00664 0.24612 1 336 -6.11286 0.41911 1 337 -6.08739 0.37834 1 338 -6.04251 0.30390 1 339 -5.99985 0.23568 Gap: 0.045 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00000 -0.00478 -0.34438 1 O 0.00001 0.02659 0.54839 2 O -0.46703 0.00096 -0.66231 3 O 0.46704 0.00098 -0.66225 4 O 0.00066 0.00088 -0.00118 5 O 0.00013 0.13460 0.55266 6 O -0.09641 0.00468 -0.00991 7 O 0.09619 0.00435 -0.01062 8 O -0.00095 0.01609 -0.00100 9 O 0.00115 -0.01534 0.02333 10 O 0.02394 0.00422 -0.01782 11 O -0.02235 0.00533 -0.01713 12 O 0.00071 -0.02055 0.00022 13 O -0.01943 -0.02248 0.00509 14 O -0.00000 0.00705 -0.34636 15 O 0.00033 -0.02438 0.53985 16 O -0.45675 -0.00199 -0.65513 17 O 0.45674 -0.00201 -0.65512 18 O -0.00067 0.01675 -0.00860 19 O 0.00021 -0.11696 0.54576 20 O -0.11951 0.02619 0.00521 21 O 0.11940 0.02668 0.00472 22 O -0.00116 0.00456 -0.00546 23 O -0.00098 0.03551 0.03994 24 O 0.01784 -0.00932 0.00188 25 O -0.01916 -0.00856 0.00078 26 O 0.00003 -0.02168 -0.00298 27 O -0.02082 0.05505 0.00926 28 O 0.02114 0.05742 -0.00095 29 O -0.00001 0.00211 -0.31383 30 O -0.00003 0.00036 0.67225 31 O -0.45719 0.00088 -0.65451 32 O 0.45717 0.00089 -0.65450 33 O -0.00005 0.01497 -0.10164 34 O 0.00007 0.00751 0.58309 35 O -0.12191 -0.01772 0.00258 36 O 0.12189 -0.01796 0.00259 37 O -0.00066 -0.01452 -0.00598 38 O -0.00275 -0.00170 -0.01700 39 O 0.01911 0.01507 -0.00608 40 O -0.01993 0.01417 -0.00831 41 O 0.00029 0.00561 0.03267 42 O -0.01900 -0.01452 -0.02635 43 O 0.01757 -0.01394 -0.02214 44 O -0.00005 0.02538 1.43526 45 O 0.00008 -0.02838 1.44053 46 O 0.00003 -0.00063 1.37519 47 Ru 0.00001 0.00488 1.64928 48 Ru -0.00012 -0.00337 -2.36795 49 Ru -0.00017 0.13648 -0.35622 50 Ru 0.00011 -0.01257 -0.34741 51 Ru -0.00022 0.04954 -0.02283 52 Ru 0.00022 0.00531 -0.06296 53 Ru 0.00002 0.04141 0.00314 54 Ru 0.00171 0.00330 0.04643 55 Ru 0.00001 -0.00359 1.64856 56 Ru -0.00021 0.05231 -2.34585 57 Ru -0.00084 -0.10896 -0.23418 58 Ru 0.00008 0.04421 -0.29980 59 Ru -0.00021 -0.04063 -0.00927 60 Ru -0.00188 -0.02460 0.04526 61 Ru -0.00090 0.01117 0.03066 62 Ru 0.00000 -0.00043 1.63217 63 Ru 0.00011 -0.05039 -2.33800 64 Ru 0.00003 -0.00626 0.39605 65 Ru 0.00004 -0.03610 -0.29260 66 Ru 0.00055 -0.00194 0.01629 67 Ru -0.00058 -0.01176 -0.00036 68 O -0.00271 0.08253 0.06555 69 O -0.01734 -0.08106 0.01108 70 O 0.01634 -0.02668 0.00696 71 Ru -0.00022 0.00766 -0.00782 72 Ti 0.00033 -0.06115 -0.04961 73 Ti -0.00071 0.02014 -0.02569 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti 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 3.197313 0.009545 20.166939 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000239 -0.021155 23.387973 ( 0.0000, 0.0000, 0.0000) 9 O 3.198104 -0.041107 22.792153 ( 0.0000, 0.0000, 0.0000) 10 O 1.276917 1.556750 21.462288 ( 0.0000, 0.0000, 0.0000) 11 O 5.118114 1.556851 21.462035 ( 0.0000, 0.0000, 0.0000) 12 O -0.000447 0.014743 25.809393 ( 0.0000, 0.0000, 0.0000) 13 O 4.425846 1.563502 24.673013 ( 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 3.196940 3.115825 20.170603 ( 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 0.000256 3.135065 23.383439 ( 0.0000, 0.0000, 0.0000) 23 O 3.197359 3.161812 22.809271 ( 0.0000, 0.0000, 0.0000) 24 O 1.222665 4.672545 21.413195 ( 0.0000, 0.0000, 0.0000) 25 O 5.173115 4.672388 21.413261 ( 0.0000, 0.0000, 0.0000) 26 O -0.000262 3.117496 25.834798 ( 0.0000, 0.0000, 0.0000) 27 O 4.409524 4.682992 24.746859 ( 0.0000, 0.0000, 0.0000) 28 O 1.984925 4.686462 24.745132 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197916 6.225664 20.226377 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000070 6.224120 23.376885 ( 0.0000, 0.0000, 0.0000) 38 O 3.199085 6.215577 22.700016 ( 0.0000, 0.0000, 0.0000) 39 O 1.222414 7.769537 21.410016 ( 0.0000, 0.0000, 0.0000) 40 O 5.173438 7.769626 21.410092 ( 0.0000, 0.0000, 0.0000) 41 O -0.000825 6.220208 25.848931 ( 0.0000, 0.0000, 0.0000) 42 O 4.412156 7.750608 24.730185 ( 0.0000, 0.0000, 0.0000) 43 O 1.983255 7.751754 24.729117 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000082 0.019200 21.445498 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197468 1.556433 21.509579 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197668 0.010325 24.915623 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000162 1.567493 24.687550 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000012 3.095039 21.440587 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197823 3.099866 24.947612 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000055 4.662978 24.753246 ( 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 0.000139 6.220861 21.440379 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000124 7.777475 24.750370 ( 0.0000, 0.0000, 0.0000) 68 O 3.190906 3.029381 26.645052 ( 0.0000, 0.0000, 0.0000) 69 O 3.203149 0.067852 26.617546 ( 0.0000, 0.0000, 0.0000) 70 O 1.969572 1.562085 24.671830 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197785 6.217539 24.543868 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197801 7.869302 21.380988 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197800 4.540737 21.457475 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:54:53 -2.13 +inf -533.682423 3 1 iter: 2 04:55:49 -2.52 -2.74 -537.726649 3 1 iter: 3 04:56:44 -2.90 -1.75 -533.702492 3 1 iter: 4 04:57:39 -3.45 -2.62 -533.628853 3 1 iter: 5 04:58:34 -4.19 -2.86 -533.613590 3 1 iter: 6 04:59:29 -4.65 -3.19 -533.603918 2 1 iter: 7 05:00:24 -4.75 -3.41 -533.599273 2 1 iter: 8 05:01:20 -4.89 -3.21 -533.623160 3 1 iter: 9 05:02:15 -5.08 -3.05 -533.604145 3 1 iter: 10 05:03:10 -5.14 -3.46 -533.605098 3 1 iter: 11 05:04:05 -5.27 -3.55 -533.604794 3 1 iter: 12 05:05:00 -5.38 -3.56 -533.603754 2 1 iter: 13 05:05:56 -5.37 -3.75 -533.599964 2 1 iter: 14 05:06:51 -5.81 -3.52 -533.604754 2 1 iter: 15 05:07:47 -6.06 -3.73 -533.603163 2 1 iter: 16 05:08:42 -6.35 -3.87 -533.602890 2 1 iter: 17 05:09:37 -6.49 -4.11 -533.601790 2 1 iter: 18 05:10:33 -6.65 -4.15 -533.602758 2 1 iter: 19 05:11:28 -6.68 -4.17 -533.602201 2 1 iter: 20 05:12:23 -6.68 -4.39 -533.602504 2 1 iter: 21 05:13:18 -6.80 -4.45 -533.602782 2 1 iter: 22 05:14:13 -6.89 -4.20 -533.602530 2 1 iter: 23 05:15:08 -7.02 -4.59 -533.601789 2 1 iter: 24 05:16:03 -7.44 -4.46 -533.602361 2 1 Converged after 24 iterations. Dipole moment: (-60.180763, -50.961482, -0.249546) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.390993 Potential: -582.265054 External: +0.000000 XC: -392.132277 Entropy (-ST): -1.805334 Local: +24.306644 -------------------------- Free energy: -534.505028 Extrapolated: -533.602361 Dipole-layer corrected work functions: 5.684115, 6.441215 eV Fermi level: -6.06266 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18381 0.51370 0 337 -6.13542 0.44951 0 338 -6.03100 0.28099 0 339 -6.00969 0.24705 1 336 -6.11733 0.42224 1 337 -6.08284 0.36685 1 338 -6.04546 0.30472 1 339 -6.00563 0.24077 Gap: 0.037 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 -0.00407 -0.34347 1 O 0.00006 0.02594 0.54570 2 O -0.46685 0.00112 -0.66211 3 O 0.46686 0.00114 -0.66202 4 O 0.00254 -0.00980 0.12101 5 O 0.00015 0.13708 0.56253 6 O -0.09384 0.00783 -0.01315 7 O 0.09346 0.00742 -0.01421 8 O -0.00090 0.06445 -0.02957 9 O 0.00058 -0.02357 -0.01660 10 O 0.06016 0.00713 -0.02114 11 O -0.05745 0.00808 -0.02082 12 O 0.00022 -0.04916 -0.00564 13 O -0.05721 -0.01694 -0.05004 14 O 0.00003 0.00498 -0.34439 15 O 0.00048 -0.02393 0.53498 16 O -0.45704 -0.00202 -0.65478 17 O 0.45703 -0.00205 -0.65475 18 O 0.00235 -0.00001 0.07236 19 O 0.00018 -0.12004 0.55329 20 O -0.11786 0.03170 0.00428 21 O 0.11771 0.03246 0.00361 22 O -0.00135 -0.02572 -0.01037 23 O -0.00016 0.02773 -0.01163 24 O 0.09346 -0.01961 0.00314 25 O -0.09614 -0.01888 0.00169 26 O 0.00122 -0.07474 -0.04105 27 O -0.02484 0.06707 -0.01061 28 O 0.03424 0.04043 -0.00936 29 O -0.00004 0.00305 -0.31486 30 O -0.00007 0.00034 0.67446 31 O -0.45754 0.00044 -0.65398 32 O 0.45751 0.00045 -0.65397 33 O -0.00000 0.03356 -0.11620 34 O 0.00041 0.00343 0.55575 35 O -0.12478 -0.02168 0.00808 36 O 0.12477 -0.02208 0.00805 37 O -0.00182 0.00288 0.10390 38 O -0.00466 -0.00244 -0.09476 39 O 0.09226 0.03831 -0.00313 40 O -0.09521 0.03596 -0.00527 41 O 0.00435 0.02281 0.05053 42 O 0.00114 -0.03102 0.00895 43 O 0.00062 -0.02831 0.01889 44 O -0.00005 0.02214 1.43515 45 O 0.00008 -0.02574 1.44339 46 O 0.00005 -0.00204 1.37441 47 Ru 0.00001 0.00555 1.65089 48 Ru -0.00019 -0.00596 -2.36954 49 Ru -0.00040 0.14890 -0.43251 50 Ru 0.00035 -0.00958 -0.34512 51 Ru 0.00021 0.03883 -0.03323 52 Ru 0.00059 0.00827 -0.06895 53 Ru -0.00338 0.02083 -0.01115 54 Ru -0.00078 0.00079 0.02776 55 Ru 0.00001 -0.00399 1.64954 56 Ru -0.00024 0.05231 -2.34411 57 Ru -0.00134 -0.10015 -0.24982 58 Ru 0.00013 0.03100 -0.30388 59 Ru 0.00015 -0.01974 -0.01946 60 Ru -0.00666 0.01973 0.06253 61 Ru -0.00032 -0.02900 0.05906 62 Ru 0.00000 -0.00044 1.63382 63 Ru 0.00013 -0.04760 -2.33300 64 Ru 0.00014 -0.01408 0.35856 65 Ru 0.00001 -0.02548 -0.30033 66 Ru -0.00035 -0.00247 0.02385 67 Ru 0.00050 -0.01220 0.00982 68 O -0.00158 0.09750 0.07047 69 O 0.01930 -0.07850 0.01371 70 O 0.05925 -0.03282 -0.04585 71 Ru -0.00063 0.01851 0.00706 72 Ti 0.00025 -0.07619 0.09015 73 Ti -0.00082 0.00190 -0.05832 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti 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 3.197386 0.008840 20.168943 ( 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 -0.000279 -0.021688 23.387432 ( 0.0000, 0.0000, 0.0000) 9 O 3.198142 -0.043042 22.791996 ( 0.0000, 0.0000, 0.0000) 10 O 1.278044 1.556720 21.460914 ( 0.0000, 0.0000, 0.0000) 11 O 5.117076 1.556842 21.460671 ( 0.0000, 0.0000, 0.0000) 12 O -0.000401 0.014775 25.807670 ( 0.0000, 0.0000, 0.0000) 13 O 4.425392 1.563344 24.667288 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197034 3.114843 20.171667 ( 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 0.000204 3.134916 23.382650 ( 0.0000, 0.0000, 0.0000) 23 O 3.197408 3.163156 22.807247 ( 0.0000, 0.0000, 0.0000) 24 O 1.223908 4.672468 21.413017 ( 0.0000, 0.0000, 0.0000) 25 O 5.171768 4.672325 21.413040 ( 0.0000, 0.0000, 0.0000) 26 O -0.000161 3.113742 25.838146 ( 0.0000, 0.0000, 0.0000) 27 O 4.409140 4.682727 24.748376 ( 0.0000, 0.0000, 0.0000) 28 O 1.985419 4.685694 24.746708 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197885 6.225879 20.223006 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000104 6.224549 23.379719 ( 0.0000, 0.0000, 0.0000) 38 O 3.198832 6.215593 22.699954 ( 0.0000, 0.0000, 0.0000) 39 O 1.223637 7.770090 21.410090 ( 0.0000, 0.0000, 0.0000) 40 O 5.172102 7.770134 21.410108 ( 0.0000, 0.0000, 0.0000) 41 O -0.000622 6.219365 25.849589 ( 0.0000, 0.0000, 0.0000) 42 O 4.411441 7.749941 24.733248 ( 0.0000, 0.0000, 0.0000) 43 O 1.983960 7.751104 24.732318 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000077 0.019899 21.444477 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197510 1.556338 21.507206 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197593 0.010947 24.915738 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000111 1.567975 24.686993 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000015 3.094719 21.439635 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197682 3.099462 24.947478 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000036 4.659998 24.755908 ( 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 0.000109 6.220956 21.441757 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000131 7.776627 24.751203 ( 0.0000, 0.0000, 0.0000) 68 O 3.190749 3.025090 26.644809 ( 0.0000, 0.0000, 0.0000) 69 O 3.202992 0.074120 26.617397 ( 0.0000, 0.0000, 0.0000) 70 O 1.969976 1.561682 24.665988 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197746 6.217275 24.544624 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197791 7.868598 21.385912 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197773 4.542161 21.455139 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:18:09 -3.14 +inf -533.756654 3 1 iter: 2 05:19:04 -2.07 -2.41 -558.715371 3 1 iter: 3 05:20:00 -2.24 -1.44 -533.684681 3 1 iter: 4 05:20:55 -3.09 -2.70 -533.662991 3 1 iter: 5 05:21:51 -3.52 -2.81 -533.616438 2 1 iter: 6 05:22:46 -3.96 -3.30 -533.609311 3 1 iter: 7 05:23:41 -4.31 -3.46 -533.604773 2 1 iter: 8 05:24:36 -4.90 -3.72 -533.610520 2 1 iter: 9 05:25:31 -5.02 -3.50 -533.604477 2 1 iter: 10 05:26:27 -5.34 -3.85 -533.604925 2 1 iter: 11 05:27:22 -5.53 -4.02 -533.604827 2 1 iter: 12 05:28:17 -5.76 -4.20 -533.605994 2 1 iter: 13 05:29:12 -6.03 -3.99 -533.604243 2 1 iter: 14 05:30:07 -6.26 -4.01 -533.605669 2 1 iter: 15 05:31:03 -6.50 -4.23 -533.604256 2 1 iter: 16 05:31:58 -6.77 -4.26 -533.604979 2 1 iter: 17 05:32:53 -7.07 -4.61 -533.604895 2 1 iter: 18 05:33:49 -7.31 -4.65 -533.604952 2 1 iter: 19 05:34:44 -7.39 -4.71 -533.604661 2 1 iter: 20 05:35:39 -7.68 -4.45 -533.605000 2 1 Converged after 20 iterations. Dipole moment: (-60.189643, -51.088635, -0.248517) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.032942 Potential: -581.973549 External: +0.000000 XC: -392.070282 Entropy (-ST): -1.804586 Local: +24.308181 -------------------------- Free energy: -534.507293 Extrapolated: -533.605000 Dipole-layer corrected work functions: 5.684188, 6.438168 eV Fermi level: -6.06118 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18278 0.51424 0 337 -6.13365 0.44909 0 338 -6.03157 0.28434 0 339 -6.00786 0.24651 1 336 -6.11529 0.42139 1 337 -6.08336 0.37015 1 338 -6.04373 0.30433 1 339 -6.00296 0.23896 Gap: 0.040 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 -0.00494 -0.34265 1 O 0.00003 0.02660 0.54695 2 O -0.46735 0.00117 -0.66129 3 O 0.46736 0.00119 -0.66121 4 O 0.00173 -0.01218 0.07174 5 O 0.00011 0.14008 0.55473 6 O -0.09565 0.00714 -0.01102 7 O 0.09536 0.00673 -0.01200 8 O -0.00050 0.04989 -0.02266 9 O 0.00072 -0.00667 -0.02261 10 O 0.04076 0.00739 -0.02090 11 O -0.03936 0.00803 -0.02086 12 O 0.00046 -0.03543 -0.00029 13 O -0.04657 -0.01394 -0.00808 14 O 0.00001 0.00614 -0.34410 15 O 0.00043 -0.02416 0.53480 16 O -0.45748 -0.00217 -0.65415 17 O 0.45748 -0.00220 -0.65412 18 O 0.00104 0.00543 0.03360 19 O 0.00011 -0.12128 0.54828 20 O -0.11867 0.02951 0.00455 21 O 0.11854 0.03021 0.00393 22 O -0.00083 -0.02088 -0.00958 23 O -0.00058 0.02941 -0.01558 24 O 0.05490 -0.01326 -0.00199 25 O -0.05676 -0.01298 -0.00294 26 O 0.00154 -0.05738 -0.02145 27 O -0.01626 0.05546 -0.00189 28 O 0.02097 0.04113 -0.00551 29 O -0.00003 0.00295 -0.31262 30 O -0.00006 0.00012 0.67358 31 O -0.45796 0.00062 -0.65343 32 O 0.45794 0.00063 -0.65342 33 O -0.00012 0.02954 -0.07622 34 O 0.00041 0.00399 0.56990 35 O -0.12223 -0.01952 0.00311 36 O 0.12223 -0.01987 0.00313 37 O -0.00127 -0.01172 0.07448 38 O -0.00346 -0.00350 -0.08425 39 O 0.05033 0.02847 -0.00206 40 O -0.05241 0.02724 -0.00354 41 O 0.00318 0.01533 0.03814 42 O -0.00307 -0.02143 -0.00824 43 O 0.00212 -0.01878 -0.00029 44 O -0.00005 0.02335 1.43244 45 O 0.00008 -0.02657 1.43999 46 O 0.00005 -0.00185 1.37191 47 Ru 0.00001 0.00547 1.65345 48 Ru -0.00017 -0.00493 -2.36993 49 Ru -0.00030 0.14442 -0.40146 50 Ru 0.00023 -0.01003 -0.34790 51 Ru 0.00002 0.02017 -0.01754 52 Ru 0.00092 0.00250 -0.02779 53 Ru -0.00103 0.00198 -0.01658 54 Ru -0.00090 -0.01162 0.01209 55 Ru 0.00001 -0.00381 1.65233 56 Ru -0.00023 0.05235 -2.34658 57 Ru -0.00117 -0.10126 -0.24525 58 Ru 0.00009 0.03563 -0.30250 59 Ru 0.00010 -0.00577 -0.00836 60 Ru -0.00307 0.02099 0.04377 61 Ru 0.00027 -0.00870 0.03860 62 Ru 0.00000 -0.00060 1.63616 63 Ru 0.00013 -0.04878 -2.33627 64 Ru 0.00012 -0.01206 0.34993 65 Ru -0.00001 -0.02999 -0.29978 66 Ru -0.00055 -0.00045 0.01991 67 Ru -0.00008 -0.01352 0.00232 68 O -0.00148 0.08093 0.06493 69 O 0.02593 -0.08946 0.01951 70 O 0.04359 -0.02307 -0.00053 71 Ru -0.00054 0.01502 0.00850 72 Ti 0.00009 -0.05732 0.04524 73 Ti -0.00062 -0.00705 -0.03189 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ru Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti 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 3.197437 0.008720 20.170668 ( 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 -0.000298 -0.019373 23.386956 ( 0.0000, 0.0000, 0.0000) 9 O 3.198150 -0.043048 22.791722 ( 0.0000, 0.0000, 0.0000) 10 O 1.279322 1.557001 21.460152 ( 0.0000, 0.0000, 0.0000) 11 O 5.115838 1.557171 21.459938 ( 0.0000, 0.0000, 0.0000) 12 O -0.000396 0.013038 25.808134 ( 0.0000, 0.0000, 0.0000) 13 O 4.423931 1.562356 24.668210 ( 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 3.197049 3.115713 20.172444 ( 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 0.000177 3.134334 23.382470 ( 0.0000, 0.0000, 0.0000) 23 O 3.197342 3.164143 22.808403 ( 0.0000, 0.0000, 0.0000) 24 O 1.225736 4.671785 21.413057 ( 0.0000, 0.0000, 0.0000) 25 O 5.169883 4.671666 21.413046 ( 0.0000, 0.0000, 0.0000) 26 O -0.000175 3.113175 25.835555 ( 0.0000, 0.0000, 0.0000) 27 O 4.408785 4.685414 24.747625 ( 0.0000, 0.0000, 0.0000) 28 O 1.985980 4.687854 24.745804 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197902 6.226909 20.219787 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000141 6.224148 23.380757 ( 0.0000, 0.0000, 0.0000) 38 O 3.198768 6.215515 22.699555 ( 0.0000, 0.0000, 0.0000) 39 O 1.225362 7.771172 21.409877 ( 0.0000, 0.0000, 0.0000) 40 O 5.170332 7.771163 21.409818 ( 0.0000, 0.0000, 0.0000) 41 O -0.000615 6.220124 25.850892 ( 0.0000, 0.0000, 0.0000) 42 O 4.411848 7.749683 24.731747 ( 0.0000, 0.0000, 0.0000) 43 O 1.983544 7.750920 24.731084 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000086 0.021361 21.443574 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197512 1.556684 21.505258 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197576 0.011389 24.915371 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000159 1.567650 24.688829 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000002 3.093696 21.439305 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197595 3.100056 24.949909 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000023 4.660886 24.756602 ( 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 0.000122 6.220878 21.441914 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000134 7.776414 24.750712 ( 0.0000, 0.0000, 0.0000) 68 O 3.190625 3.031346 26.647596 ( 0.0000, 0.0000, 0.0000) 69 O 3.204164 0.066568 26.617503 ( 0.0000, 0.0000, 0.0000) 70 O 1.971422 1.560342 24.667215 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197740 6.218257 24.543546 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197807 7.865325 21.385896 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197746 4.541972 21.454903 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:37:44 -3.30 +inf -533.610873 2 1 iter: 2 05:38:40 -3.99 -3.34 -533.650608 2 1 iter: 3 05:39:35 -4.35 -2.64 -533.622669 2 1 iter: 4 05:40:30 -5.17 -3.17 -533.609603 2 1 iter: 5 05:41:25 -5.40 -3.68 -533.611130 2 1 iter: 6 05:42:20 -5.70 -3.63 -533.609902 2 1 iter: 7 05:43:15 -5.80 -3.65 -533.607204 2 1 iter: 8 05:44:10 -6.02 -3.92 -533.609074 2 1 iter: 9 05:45:05 -6.23 -3.89 -533.607384 2 1 iter: 10 05:46:00 -6.24 -4.14 -533.607104 2 1 iter: 11 05:46:56 -6.27 -4.16 -533.607743 2 1 iter: 12 05:47:51 -6.57 -4.28 -533.607977 2 1 iter: 13 05:48:46 -6.93 -4.26 -533.607377 2 1 iter: 14 05:49:41 -7.29 -4.44 -533.607756 2 1 iter: 15 05:50:36 -7.46 -4.64 -533.607717 2 1 Converged after 15 iterations. Dipole moment: (-60.187014, -50.892743, -0.248162) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.035689 Potential: -581.996784 External: +0.000000 XC: -392.054170 Entropy (-ST): -1.805383 Local: +24.310240 -------------------------- Free energy: -534.510409 Extrapolated: -533.607717 Dipole-layer corrected work functions: 5.684180, 6.437083 eV Fermi level: -6.06063 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18216 0.51415 0 337 -6.13297 0.44890 0 338 -6.02805 0.27950 0 339 -6.00724 0.24641 1 336 -6.11497 0.42174 1 337 -6.08148 0.36795 1 338 -6.04345 0.30477 1 339 -6.00240 0.23894 Gap: 0.038 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 -0.00557 -0.34382 1 O -0.00001 0.02676 0.54830 2 O -0.46699 0.00121 -0.66152 3 O 0.46700 0.00123 -0.66144 4 O 0.00127 -0.00368 0.03900 5 O 0.00009 0.14319 0.55224 6 O -0.09606 0.00739 -0.00812 7 O 0.09579 0.00692 -0.00903 8 O -0.00010 0.05123 -0.02762 9 O 0.00061 -0.01730 -0.03673 10 O 0.02041 0.00822 -0.02958 11 O -0.02032 0.00829 -0.03006 12 O 0.00079 -0.02593 0.00960 13 O -0.02292 0.01526 0.00141 14 O 0.00002 0.00680 -0.34554 15 O 0.00044 -0.02353 0.53393 16 O -0.45727 -0.00227 -0.65432 17 O 0.45726 -0.00230 -0.65429 18 O 0.00122 -0.01199 0.00306 19 O 0.00010 -0.12245 0.55100 20 O -0.11879 0.02866 0.00275 21 O 0.11865 0.02939 0.00218 22 O -0.00034 -0.02423 0.00317 23 O -0.00033 0.02688 -0.03330 24 O 0.00781 -0.00083 -0.01068 25 O -0.00925 -0.00101 -0.01128 26 O 0.00153 -0.05158 -0.00670 27 O -0.00564 0.02435 0.00762 28 O 0.00365 0.00988 0.00851 29 O -0.00003 0.00320 -0.31309 30 O -0.00007 -0.00002 0.67128 31 O -0.45768 0.00062 -0.65356 32 O 0.45765 0.00062 -0.65355 33 O -0.00030 0.01636 -0.05223 34 O 0.00060 0.00478 0.57687 35 O -0.12148 -0.01636 -0.00022 36 O 0.12149 -0.01669 -0.00006 37 O -0.00021 -0.00573 0.04595 38 O -0.00419 0.00479 -0.11171 39 O -0.00665 0.01908 -0.00026 40 O 0.00529 0.01837 -0.00098 41 O 0.00416 0.00589 0.04927 42 O -0.00066 -0.01660 -0.00372 43 O 0.00096 -0.01380 0.00380 44 O -0.00007 0.02426 1.43434 45 O 0.00008 -0.02719 1.44259 46 O 0.00004 -0.00227 1.37525 47 Ru 0.00001 0.00527 1.65107 48 Ru -0.00016 -0.00507 -2.36858 49 Ru -0.00023 0.14096 -0.38006 50 Ru 0.00023 -0.00991 -0.35093 51 Ru -0.00006 -0.01965 -0.00199 52 Ru 0.00186 0.00277 0.03523 53 Ru 0.00010 -0.02017 -0.01473 54 Ru -0.00331 -0.04195 -0.03113 55 Ru 0.00001 -0.00340 1.64992 56 Ru -0.00024 0.05317 -2.34613 57 Ru -0.00114 -0.09833 -0.24443 58 Ru 0.00009 0.03747 -0.30063 59 Ru 0.00022 0.03129 0.00212 60 Ru 0.00131 0.02803 0.01445 61 Ru 0.00189 0.01515 0.01141 62 Ru 0.00001 -0.00071 1.63393 63 Ru 0.00016 -0.04962 -2.33558 64 Ru 0.00012 -0.01434 0.32895 65 Ru -0.00002 -0.03207 -0.29863 66 Ru -0.00110 0.00544 0.01775 67 Ru -0.00077 -0.01756 -0.00315 68 O 0.00104 0.08206 0.05027 69 O 0.01637 -0.05716 0.00692 70 O 0.02193 0.01014 0.00936 71 Ru -0.00085 0.02065 0.02555 72 Ti -0.00015 -0.03244 0.05285 73 Ti -0.00034 -0.01992 -0.00680 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ru Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti 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 3.197534 0.008402 20.172782 ( 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 -0.000337 -0.014948 23.385981 ( 0.0000, 0.0000, 0.0000) 9 O 3.198194 -0.044063 22.790640 ( 0.0000, 0.0000, 0.0000) 10 O 1.281273 1.557620 21.458106 ( 0.0000, 0.0000, 0.0000) 11 O 5.113935 1.557864 21.457923 ( 0.0000, 0.0000, 0.0000) 12 O -0.000365 0.009820 25.809332 ( 0.0000, 0.0000, 0.0000) 13 O 4.421603 1.561365 24.670238 ( 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 3.197091 3.117199 20.172695 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000126 3.133210 23.382852 ( 0.0000, 0.0000, 0.0000) 23 O 3.197219 3.166687 22.810144 ( 0.0000, 0.0000, 0.0000) 24 O 1.227749 4.670896 21.412876 ( 0.0000, 0.0000, 0.0000) 25 O 5.167768 4.670809 21.412802 ( 0.0000, 0.0000, 0.0000) 26 O -0.000177 3.112212 25.831009 ( 0.0000, 0.0000, 0.0000) 27 O 4.408549 4.689598 24.746614 ( 0.0000, 0.0000, 0.0000) 28 O 1.986410 4.691010 24.744587 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197915 6.228720 20.214967 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000192 6.223520 23.382082 ( 0.0000, 0.0000, 0.0000) 38 O 3.198597 6.215589 22.696884 ( 0.0000, 0.0000, 0.0000) 39 O 1.226830 7.772973 21.409528 ( 0.0000, 0.0000, 0.0000) 40 O 5.168799 7.772874 21.409336 ( 0.0000, 0.0000, 0.0000) 41 O -0.000552 6.221279 25.853989 ( 0.0000, 0.0000, 0.0000) 42 O 4.412922 7.749420 24.728971 ( 0.0000, 0.0000, 0.0000) 43 O 1.982490 7.750802 24.728837 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000100 0.022740 21.442503 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197556 1.557302 21.504041 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197579 0.011214 24.914968 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000158 1.565976 24.690665 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000012 3.093152 21.439223 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197560 3.101699 24.954123 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000053 4.663162 24.757524 ( 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 0.000120 6.220909 21.441980 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000164 7.775832 24.749886 ( 0.0000, 0.0000, 0.0000) 68 O 3.190508 3.043316 26.652636 ( 0.0000, 0.0000, 0.0000) 69 O 3.206132 0.053221 26.617457 ( 0.0000, 0.0000, 0.0000) 70 O 1.973768 1.558816 24.669945 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197704 6.220360 24.542335 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197829 7.860793 21.385470 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197698 4.540033 21.454381 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:52:41 -2.87 +inf -533.649622 3 1 iter: 2 05:53:37 -2.49 -2.63 -542.526238 3 1 iter: 3 05:54:32 -2.66 -1.66 -533.629557 3 1 iter: 4 05:55:27 -3.53 -3.09 -533.631895 3 1 iter: 5 05:56:22 -3.95 -3.06 -533.616023 3 1 iter: 6 05:57:17 -4.35 -3.40 -533.609381 3 1 iter: 7 05:58:13 -4.95 -3.62 -533.611999 2 1 iter: 8 05:59:08 -5.17 -3.68 -533.611445 2 1 iter: 9 06:00:03 -5.28 -3.73 -533.609411 2 1 iter: 10 06:00:58 -5.71 -3.89 -533.611501 2 1 iter: 11 06:01:53 -5.80 -3.78 -533.609075 2 1 iter: 12 06:02:49 -5.75 -3.81 -533.608998 2 1 iter: 13 06:03:44 -6.00 -3.90 -533.609163 2 1 iter: 14 06:04:39 -6.33 -4.14 -533.609561 2 1 iter: 15 06:05:33 -6.63 -4.38 -533.609029 2 1 iter: 16 06:06:28 -6.93 -4.22 -533.609988 2 1 iter: 17 06:07:23 -7.13 -4.36 -533.609649 2 1 iter: 18 06:08:19 -7.27 -4.48 -533.609597 2 1 iter: 19 06:09:14 -7.31 -4.47 -533.609388 2 1 iter: 20 06:10:09 -7.55 -4.36 -533.609791 2 1 Converged after 20 iterations. Dipole moment: (-60.184710, -50.255548, -0.248194) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.779990 Potential: -581.789980 External: +0.000000 XC: -392.008639 Entropy (-ST): -1.807596 Local: +24.312636 -------------------------- Free energy: -534.513589 Extrapolated: -533.609791 Dipole-layer corrected work functions: 5.684235, 6.437235 eV Fermi level: -6.06074 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18184 0.51366 0 337 -6.13315 0.44901 0 338 -6.02332 0.27169 0 339 -6.00719 0.24617 1 336 -6.11542 0.42227 1 337 -6.07968 0.36482 1 338 -6.04364 0.30491 1 339 -6.00321 0.24002 Gap: 0.036 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 -0.00605 -0.34376 1 O -0.00007 0.02695 0.55199 2 O -0.46716 0.00123 -0.66116 3 O 0.46718 0.00125 -0.66109 4 O 0.00060 0.00427 0.00076 5 O 0.00006 0.14546 0.54296 6 O -0.09761 0.00773 -0.00555 7 O 0.09738 0.00720 -0.00633 8 O 0.00034 0.04645 -0.02217 9 O -0.00006 -0.00070 -0.03082 10 O -0.01504 0.00830 -0.02155 11 O 0.01427 0.00727 -0.02267 12 O 0.00045 -0.00343 0.01581 13 O 0.00203 0.04475 0.00745 14 O 0.00002 0.00765 -0.34515 15 O 0.00043 -0.02272 0.53184 16 O -0.45755 -0.00237 -0.65413 17 O 0.45754 -0.00240 -0.65410 18 O 0.00136 -0.04339 -0.03216 19 O 0.00009 -0.12153 0.54989 20 O -0.11852 0.02799 0.00125 21 O 0.11839 0.02868 0.00071 22 O 0.00048 -0.02497 0.01115 23 O 0.00032 -0.00422 -0.05196 24 O -0.04440 0.01917 -0.01700 25 O 0.04377 0.01822 -0.01671 26 O 0.00125 -0.03742 -0.00261 27 O 0.00357 -0.02005 0.02534 28 O -0.01120 -0.01802 0.02557 29 O -0.00004 0.00345 -0.31268 30 O -0.00007 -0.00018 0.66637 31 O -0.45790 0.00060 -0.65327 32 O 0.45788 0.00060 -0.65326 33 O -0.00071 0.01254 0.00122 34 O 0.00072 0.00686 0.58302 35 O -0.12037 -0.01362 -0.00350 36 O 0.12043 -0.01385 -0.00321 37 O 0.00107 -0.00958 0.00392 38 O -0.00544 0.00754 -0.09632 39 O -0.06524 -0.00258 0.00600 40 O 0.06499 -0.00238 0.00711 41 O 0.00348 -0.00706 0.03970 42 O 0.00017 -0.00832 0.00155 43 O 0.00178 -0.00623 0.00738 44 O -0.00009 0.02512 1.43118 45 O 0.00009 -0.02792 1.44079 46 O 0.00003 -0.00270 1.37330 47 Ru 0.00001 0.00491 1.65222 48 Ru -0.00014 -0.00538 -2.36921 49 Ru -0.00010 0.13866 -0.35263 50 Ru 0.00022 -0.00945 -0.35355 51 Ru 0.00004 -0.01842 0.00147 52 Ru 0.00177 -0.00278 0.07393 53 Ru 0.00292 -0.01546 -0.02264 54 Ru -0.00411 -0.05718 -0.05624 55 Ru 0.00001 -0.00308 1.65116 56 Ru -0.00026 0.05446 -2.34844 57 Ru -0.00114 -0.09772 -0.25294 58 Ru 0.00007 0.03839 -0.30037 59 Ru 0.00031 0.03613 0.01084 60 Ru 0.00456 0.02865 -0.00964 61 Ru 0.00117 0.03196 -0.01563 62 Ru 0.00001 -0.00055 1.63508 63 Ru 0.00021 -0.05079 -2.33807 64 Ru 0.00022 -0.01399 0.30601 65 Ru -0.00009 -0.03465 -0.29940 66 Ru -0.00167 0.00711 0.01561 67 Ru -0.00212 -0.02554 -0.00037 68 O 0.00489 0.04662 0.03722 69 O 0.00847 0.01619 -0.00267 70 O -0.00182 0.04744 0.01085 71 Ru -0.00103 -0.00496 -0.01360 72 Ti -0.00044 -0.01591 0.05368 73 Ti 0.00003 -0.02242 0.03113 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ru Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti 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 3.197577 0.008140 20.173427 ( 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 -0.000350 -0.013358 23.385472 ( 0.0000, 0.0000, 0.0000) 9 O 3.198217 -0.044779 22.789937 ( 0.0000, 0.0000, 0.0000) 10 O 1.281626 1.557913 21.457121 ( 0.0000, 0.0000, 0.0000) 11 O 5.113600 1.558161 21.456923 ( 0.0000, 0.0000, 0.0000) 12 O -0.000343 0.008966 25.809660 ( 0.0000, 0.0000, 0.0000) 13 O 4.420976 1.561745 24.670232 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197132 3.117000 20.172330 ( 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 0.000112 3.132635 23.383191 ( 0.0000, 0.0000, 0.0000) 23 O 3.197202 3.167655 22.809669 ( 0.0000, 0.0000, 0.0000) 24 O 1.227739 4.670996 21.412605 ( 0.0000, 0.0000, 0.0000) 25 O 5.167733 4.670904 21.412515 ( 0.0000, 0.0000, 0.0000) 26 O -0.000142 3.111121 25.830095 ( 0.0000, 0.0000, 0.0000) 27 O 4.408648 4.690121 24.746816 ( 0.0000, 0.0000, 0.0000) 28 O 1.986261 4.691304 24.744721 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197900 6.229445 20.214155 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000195 6.223228 23.382793 ( 0.0000, 0.0000, 0.0000) 38 O 3.198444 6.215692 22.694998 ( 0.0000, 0.0000, 0.0000) 39 O 1.226374 7.773380 21.409578 ( 0.0000, 0.0000, 0.0000) 40 O 5.169226 7.773256 21.409361 ( 0.0000, 0.0000, 0.0000) 41 O -0.000463 6.221372 25.855441 ( 0.0000, 0.0000, 0.0000) 42 O 4.413277 7.749345 24.728475 ( 0.0000, 0.0000, 0.0000) 43 O 1.982167 7.750790 24.728563 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000099 0.022851 21.442209 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197598 1.557364 21.504834 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197620 0.010851 24.914872 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000092 1.564782 24.690152 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000007 3.093569 21.439359 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197599 3.102631 24.955370 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000071 4.663796 24.758065 ( 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 0.000089 6.221024 21.442221 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000205 7.775273 24.750054 ( 0.0000, 0.0000, 0.0000) 68 O 3.190549 3.046273 26.654386 ( 0.0000, 0.0000, 0.0000) 69 O 3.206722 0.051035 26.617452 ( 0.0000, 0.0000, 0.0000) 70 O 1.974389 1.559101 24.670159 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197668 6.220751 24.541478 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197826 7.860136 21.386103 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197682 4.538630 21.453979 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:12:15 -3.85 +inf -533.618180 3 1 iter: 2 06:13:11 -2.90 -2.83 -537.701864 3 1 iter: 3 06:14:06 -3.03 -1.83 -533.626325 3 1 iter: 4 06:15:01 -3.84 -3.03 -533.621561 3 1 iter: 5 06:15:57 -4.52 -3.26 -533.617668 3 1 iter: 6 06:16:52 -4.78 -3.51 -533.611098 2 1 iter: 7 06:17:47 -5.30 -4.10 -533.611484 2 1 iter: 8 06:18:42 -5.65 -4.09 -533.611237 2 1 iter: 9 06:19:38 -5.73 -4.17 -533.609274 2 1 iter: 10 06:20:33 -6.20 -3.87 -533.610595 2 1 iter: 11 06:21:28 -6.47 -4.31 -533.610815 2 1 iter: 12 06:22:24 -6.66 -4.39 -533.610552 2 1 iter: 13 06:23:19 -6.73 -4.59 -533.610096 2 1 iter: 14 06:24:14 -6.95 -4.42 -533.610479 2 1 iter: 15 06:25:09 -7.26 -4.83 -533.610444 2 1 iter: 16 06:26:05 -7.52 -4.91 -533.610455 2 1 Converged after 16 iterations. Dipole moment: (-60.186497, -50.101240, -0.248632) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.750226 Potential: -581.776898 External: +0.000000 XC: -391.993651 Entropy (-ST): -1.808620 Local: +24.314179 -------------------------- Free energy: -534.514765 Extrapolated: -533.610455 Dipole-layer corrected work functions: 5.684327, 6.438657 eV Fermi level: -6.06149 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18248 0.51351 0 337 -6.13421 0.44946 0 338 -6.02312 0.27015 0 339 -6.00778 0.24591 1 336 -6.11621 0.42233 1 337 -6.08047 0.36487 1 338 -6.04431 0.30476 1 339 -6.00421 0.24039 Gap: 0.036 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 -0.00626 -0.34459 1 O -0.00009 0.02667 0.55397 2 O -0.46748 0.00094 -0.66130 3 O 0.46750 0.00096 -0.66124 4 O 0.00070 0.01185 0.00252 5 O 0.00006 0.14511 0.54118 6 O -0.09801 0.00692 -0.00712 7 O 0.09780 0.00641 -0.00781 8 O 0.00021 0.06065 -0.01760 9 O 0.00031 0.00762 -0.01179 10 O -0.01108 0.00828 -0.01808 11 O 0.01071 0.00757 -0.01894 12 O 0.00007 -0.00753 0.01604 13 O -0.00188 0.02939 0.01344 14 O 0.00001 0.00790 -0.34529 15 O 0.00042 -0.02255 0.53217 16 O -0.45780 -0.00220 -0.65431 17 O 0.45780 -0.00222 -0.65429 18 O 0.00131 -0.04028 -0.02710 19 O 0.00011 -0.11899 0.54793 20 O -0.11878 0.02817 0.00034 21 O 0.11864 0.02880 -0.00019 22 O 0.00036 -0.02617 0.00262 23 O 0.00003 0.00368 -0.04086 24 O -0.03535 0.01564 -0.01432 25 O 0.03448 0.01486 -0.01388 26 O 0.00114 -0.03441 -0.01995 27 O -0.00044 -0.00706 0.02235 28 O -0.00511 -0.00758 0.02180 29 O -0.00003 0.00398 -0.31375 30 O -0.00008 0.00002 0.66348 31 O -0.45815 0.00070 -0.65339 32 O 0.45813 0.00070 -0.65337 33 O -0.00068 0.02739 -0.01654 34 O 0.00061 0.00812 0.58340 35 O -0.12031 -0.01369 -0.00506 36 O 0.12038 -0.01386 -0.00479 37 O 0.00105 -0.01813 0.00348 38 O -0.00592 0.01508 -0.08778 39 O -0.05442 0.00021 0.00706 40 O 0.05378 0.00020 0.00831 41 O 0.00286 -0.00748 0.03808 42 O -0.00173 -0.01318 -0.00902 43 O 0.00365 -0.01053 -0.00257 44 O -0.00009 0.02518 1.43208 45 O 0.00009 -0.02845 1.44188 46 O 0.00003 -0.00215 1.37444 47 Ru 0.00001 0.00461 1.65193 48 Ru -0.00013 -0.00564 -2.36956 49 Ru -0.00001 0.13896 -0.34684 50 Ru 0.00020 -0.00901 -0.35394 51 Ru 0.00026 -0.00580 -0.00681 52 Ru 0.00098 -0.00934 0.03769 53 Ru 0.00214 0.00823 -0.02224 54 Ru -0.00276 -0.03244 -0.04105 55 Ru 0.00001 -0.00321 1.65078 56 Ru -0.00026 0.05499 -2.34865 57 Ru -0.00109 -0.09991 -0.26044 58 Ru 0.00007 0.03811 -0.30076 59 Ru 0.00022 0.02077 0.00543 60 Ru 0.00187 0.01274 -0.01179 61 Ru -0.00038 0.01766 -0.02187 62 Ru 0.00001 -0.00009 1.63483 63 Ru 0.00022 -0.05104 -2.33896 64 Ru 0.00026 -0.01022 0.31780 65 Ru -0.00010 -0.03546 -0.29974 66 Ru -0.00123 0.00402 0.00894 67 Ru -0.00177 -0.02010 -0.00177 68 O 0.00363 0.05318 0.03334 69 O 0.01244 -0.01124 -0.00378 70 O 0.00353 0.03062 0.01657 71 Ru 0.00057 -0.01854 -0.02053 72 Ti -0.00043 -0.01915 0.03710 73 Ti 0.00004 -0.02129 0.03182 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ru ORu O O O O Ru Ru O Ru OTi O O Ru O O O Ti 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 3.198040 0.005484 20.180442 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000490 0.004837 23.379924 ( 0.0000, 0.0000, 0.0000) 9 O 3.198471 -0.052176 22.782319 ( 0.0000, 0.0000, 0.0000) 10 O 1.285536 1.561173 21.446448 ( 0.0000, 0.0000, 0.0000) 11 O 5.109870 1.561484 21.446093 ( 0.0000, 0.0000, 0.0000) 12 O -0.000121 -0.000809 25.813694 ( 0.0000, 0.0000, 0.0000) 13 O 4.413930 1.565657 24.671574 ( 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 3.197569 3.115210 20.168321 ( 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 -0.000036 3.126209 23.386954 ( 0.0000, 0.0000, 0.0000) 23 O 3.196984 3.178195 22.805202 ( 0.0000, 0.0000, 0.0000) 24 O 1.227799 4.671922 21.409698 ( 0.0000, 0.0000, 0.0000) 25 O 5.167186 4.671786 21.409431 ( 0.0000, 0.0000, 0.0000) 26 O 0.000218 3.099907 25.818693 ( 0.0000, 0.0000, 0.0000) 27 O 4.409718 4.696587 24.748607 ( 0.0000, 0.0000, 0.0000) 28 O 1.984684 4.695218 24.745743 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197741 6.237643 20.205003 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000233 6.219858 23.390074 ( 0.0000, 0.0000, 0.0000) 38 O 3.196813 6.216886 22.674428 ( 0.0000, 0.0000, 0.0000) 39 O 1.221550 7.777982 21.410061 ( 0.0000, 0.0000, 0.0000) 40 O 5.173738 7.777586 21.409577 ( 0.0000, 0.0000, 0.0000) 41 O 0.000459 6.222704 25.871386 ( 0.0000, 0.0000, 0.0000) 42 O 4.417421 7.748533 24.722121 ( 0.0000, 0.0000, 0.0000) 43 O 1.978399 7.750684 24.724679 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000090 0.024331 21.438936 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198038 1.558108 21.513139 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198073 0.007054 24.913632 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000610 1.551744 24.685190 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000034 3.097843 21.440902 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198018 3.112907 24.969424 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000267 4.671447 24.763432 ( 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 -0.000233 6.222226 21.444496 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000651 7.769335 24.751509 ( 0.0000, 0.0000, 0.0000) 68 O 3.191003 3.081105 26.674047 ( 0.0000, 0.0000, 0.0000) 69 O 3.213449 0.023895 26.617286 ( 0.0000, 0.0000, 0.0000) 70 O 1.981419 1.561932 24.674001 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197296 6.225213 24.531807 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197801 7.852112 21.392108 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197509 4.523139 21.450272 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:28:10 -1.79 +inf -534.436291 3 1 iter: 2 06:29:06 -1.35 -2.07 -626.651603 3 1 iter: 3 06:30:01 -1.55 -1.22 -534.549609 4 1 iter: 4 06:30:57 -2.13 -2.19 -534.158272 4 1 iter: 5 06:31:52 -2.59 -2.26 -533.682482 3 1 iter: 6 06:32:47 -2.96 -2.76 -533.634029 3 1 iter: 7 06:33:43 -3.19 -2.91 -533.598046 3 1 iter: 8 06:34:38 -3.70 -3.05 -533.609795 2 1 iter: 9 06:35:33 -3.85 -3.15 -533.600698 2 1 iter: 10 06:36:29 -4.07 -3.38 -533.612540 3 1 iter: 11 06:37:24 -4.25 -3.14 -533.594576 2 1 iter: 12 06:38:19 -4.62 -3.29 -533.605709 3 1 iter: 13 06:39:15 -4.65 -3.38 -533.596961 3 1 iter: 14 06:40:10 -4.99 -3.76 -533.596708 2 1 iter: 15 06:41:04 -5.25 -3.72 -533.597537 2 1 iter: 16 06:42:00 -5.49 -3.88 -533.603348 2 1 iter: 17 06:42:55 -5.69 -3.50 -533.597787 2 1 iter: 18 06:43:50 -5.97 -3.97 -533.598934 2 1 iter: 19 06:44:45 -6.04 -4.12 -533.598468 2 1 iter: 20 06:45:40 -6.10 -4.10 -533.598237 2 1 iter: 21 06:46:35 -6.36 -4.32 -533.599065 2 1 iter: 22 06:47:30 -6.74 -4.47 -533.598678 2 1 iter: 23 06:48:25 -7.05 -4.70 -533.599071 2 1 iter: 24 06:49:20 -7.33 -4.51 -533.598830 1 1 iter: 25 06:50:15 -7.60 -4.79 -533.598878 2 1 Converged after 25 iterations. Dipole moment: (-60.202352, -48.082487, -0.255304) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.026417 Potential: -581.201391 External: +0.000000 XC: -391.829384 Entropy (-ST): -1.816292 Local: +24.313626 -------------------------- Free energy: -534.507024 Extrapolated: -533.598878 Dipole-layer corrected work functions: 5.684086, 6.458657 eV Fermi level: -6.07137 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.19050 0.51131 0 337 -6.14773 0.45476 0 338 -6.02403 0.25587 0 339 -6.01790 0.24628 1 336 -6.12649 0.42294 1 337 -6.08898 0.36260 1 338 -6.05428 0.30492 1 339 -6.01624 0.24370 Gap: 0.035 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 -0.00714 -0.34503 1 O -0.00035 0.02605 0.56886 2 O -0.46703 0.00078 -0.66220 3 O 0.46708 0.00080 -0.66222 4 O -0.00070 0.02644 -0.05520 5 O -0.00007 0.14204 0.50302 6 O -0.09997 0.00248 -0.00864 7 O 0.09999 0.00190 -0.00860 8 O -0.00080 -0.06693 0.04209 9 O -0.00035 0.09780 0.18309 10 O -0.06664 0.01005 0.06376 11 O 0.07020 0.00983 0.06349 12 O -0.00175 0.06795 -0.00804 13 O 0.08793 -0.02559 0.05347 14 O -0.00004 0.01169 -0.34221 15 O 0.00027 -0.01798 0.52698 16 O -0.45718 -0.00219 -0.65558 17 O 0.45719 -0.00219 -0.65556 18 O -0.00036 -0.07216 -0.01362 19 O 0.00016 -0.09439 0.53943 20 O -0.11843 0.02736 0.00061 21 O 0.11833 0.02749 0.00031 22 O 0.00158 0.00544 -0.04555 23 O 0.00190 -0.14843 0.12283 24 O -0.04094 0.01720 0.01853 25 O 0.04114 0.01627 0.02244 26 O -0.00068 0.10138 -0.11109 27 O -0.02541 -0.00381 0.01666 28 O 0.03739 0.02610 0.01635 29 O 0.00004 0.00660 -0.31681 30 O -0.00005 -0.00104 0.64692 31 O -0.45747 0.00059 -0.65452 32 O 0.45747 0.00056 -0.65451 33 O -0.00111 0.02460 -0.02106 34 O -0.00017 0.02244 0.59717 35 O -0.11463 -0.00623 -0.01592 36 O 0.11480 -0.00585 -0.01533 37 O 0.00364 -0.03822 -0.13991 38 O -0.00178 -0.00017 0.23021 39 O -0.03387 -0.02622 0.03821 40 O 0.03289 -0.02360 0.04224 41 O 0.00303 -0.00911 0.08026 42 O -0.06222 -0.04377 -0.05273 43 O 0.06309 -0.03467 -0.04225 44 O -0.00015 0.02784 1.43426 45 O 0.00012 -0.03119 1.44666 46 O -0.00003 -0.00159 1.37908 47 Ru -0.00000 0.00402 1.64832 48 Ru -0.00001 -0.00394 -2.37203 49 Ru 0.00073 0.13812 -0.24012 50 Ru -0.00011 -0.00317 -0.34547 51 Ru 0.00139 0.09905 -0.07513 52 Ru -0.00588 -0.04314 -0.23779 53 Ru -0.00431 0.20340 0.04127 54 Ru 0.00976 0.18104 0.12378 55 Ru -0.00001 -0.00250 1.64726 56 Ru -0.00026 0.05661 -2.35126 57 Ru -0.00055 -0.12581 -0.31741 58 Ru 0.00009 0.03129 -0.28730 59 Ru 0.00034 -0.09446 -0.03558 60 Ru -0.01314 -0.14091 0.11034 61 Ru -0.00842 -0.12048 -0.01894 62 Ru -0.00000 0.00023 1.63291 63 Ru 0.00036 -0.05463 -2.34137 64 Ru 0.00031 0.00652 0.34497 65 Ru -0.00010 -0.04377 -0.28963 66 Ru 0.00435 -0.00088 -0.02892 67 Ru 0.00325 0.01855 0.01038 68 O 0.00903 -0.04299 -0.21933 69 O 0.00021 0.01269 -0.02494 70 O -0.07726 -0.02469 0.04225 71 Ru -0.00121 -0.09911 -0.12173 72 Ti -0.00191 -0.03769 -0.11674 73 Ti 0.00023 0.06466 0.00754 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ru Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti 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 3.197706 0.007707 20.175158 ( 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 -0.000374 -0.006897 23.383635 ( 0.0000, 0.0000, 0.0000) 9 O 3.198266 -0.046088 22.787662 ( 0.0000, 0.0000, 0.0000) 10 O 1.282035 1.559117 21.454139 ( 0.0000, 0.0000, 0.0000) 11 O 5.113223 1.559364 21.453870 ( 0.0000, 0.0000, 0.0000) 12 O -0.000294 0.006067 25.811631 ( 0.0000, 0.0000, 0.0000) 13 O 4.419249 1.563676 24.672644 ( 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 3.197263 3.115661 20.170433 ( 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 0.000099 3.130189 23.384550 ( 0.0000, 0.0000, 0.0000) 23 O 3.197133 3.169718 22.808357 ( 0.0000, 0.0000, 0.0000) 24 O 1.226785 4.671642 21.411567 ( 0.0000, 0.0000, 0.0000) 25 O 5.168554 4.671517 21.411452 ( 0.0000, 0.0000, 0.0000) 26 O -0.000050 3.108413 25.824974 ( 0.0000, 0.0000, 0.0000) 27 O 4.409155 4.691782 24.747216 ( 0.0000, 0.0000, 0.0000) 28 O 1.985507 4.692455 24.744884 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197847 6.232248 20.212248 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000162 6.221789 23.383892 ( 0.0000, 0.0000, 0.0000) 38 O 3.197919 6.216152 22.688518 ( 0.0000, 0.0000, 0.0000) 39 O 1.223597 7.774575 21.409966 ( 0.0000, 0.0000, 0.0000) 40 O 5.171928 7.774390 21.409715 ( 0.0000, 0.0000, 0.0000) 41 O -0.000165 6.221945 25.861130 ( 0.0000, 0.0000, 0.0000) 42 O 4.414694 7.749101 24.725277 ( 0.0000, 0.0000, 0.0000) 43 O 1.980922 7.750829 24.726255 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000092 0.023280 21.441090 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197723 1.557440 21.508275 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197808 0.009984 24.914208 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000140 1.560411 24.688513 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000011 3.095168 21.440055 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197783 3.106030 24.960241 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000126 4.666974 24.758705 ( 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 -0.000011 6.221475 21.442649 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000363 7.773390 24.750330 ( 0.0000, 0.0000, 0.0000) 68 O 3.190867 3.059281 26.660324 ( 0.0000, 0.0000, 0.0000) 69 O 3.208971 0.040903 26.617213 ( 0.0000, 0.0000, 0.0000) 70 O 1.976186 1.560778 24.673383 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197529 6.221821 24.537725 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197806 7.857151 21.387140 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197636 4.533393 21.454020 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:52:21 -2.16 +inf -533.877662 3 1 iter: 2 06:53:16 -2.04 -2.44 -551.321488 36 1 iter: 3 06:54:11 -2.27 -1.49 -534.511373 4 1 iter: 4 06:55:07 -2.92 -2.16 -533.678382 3 1 iter: 5 06:56:02 -3.60 -2.84 -533.651763 2 1 iter: 6 06:56:57 -4.12 -2.92 -533.614013 3 1 iter: 7 06:57:52 -4.62 -3.09 -533.613331 2 1 iter: 8 06:58:47 -4.64 -3.06 -533.621196 2 1 iter: 9 06:59:42 -4.65 -3.25 -533.617857 2 1 iter: 10 07:00:37 -4.94 -3.32 -533.623228 2 1 iter: 11 07:01:33 -5.01 -3.22 -533.612954 3 1 iter: 12 07:02:28 -5.00 -3.57 -533.610139 2 1 iter: 13 07:03:23 -5.57 -3.70 -533.613767 2 1 iter: 14 07:04:18 -5.57 -3.64 -533.608881 2 1 iter: 15 07:05:14 -5.79 -3.56 -533.609513 2 1 iter: 16 07:06:09 -5.96 -3.74 -533.612589 2 1 iter: 17 07:07:04 -6.31 -3.86 -533.611175 2 1 iter: 18 07:07:59 -6.74 -4.19 -533.610856 2 1 iter: 19 07:08:54 -6.59 -4.12 -533.612298 2 1 iter: 20 07:09:49 -6.84 -4.07 -533.611505 2 1 iter: 21 07:10:44 -6.77 -4.37 -533.611424 2 1 iter: 22 07:11:39 -6.71 -4.56 -533.611398 2 1 iter: 23 07:12:34 -7.21 -4.67 -533.611549 2 1 iter: 24 07:13:29 -7.30 -4.40 -533.611116 2 1 iter: 25 07:14:25 -7.96 -4.85 -533.611327 2 1 Converged after 25 iterations. Dipole moment: (-60.193815, -49.630379, -0.251016) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.633756 Potential: -581.682472 External: +0.000000 XC: -391.966937 Entropy (-ST): -1.811641 Local: +24.310147 -------------------------- Free energy: -534.517147 Extrapolated: -533.611327 Dipole-layer corrected work functions: 5.684239, 6.445799 eV Fermi level: -6.06502 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18551 0.51294 0 337 -6.13898 0.45128 0 338 -6.02229 0.26318 0 339 -6.01161 0.24638 1 336 -6.11993 0.42262 1 337 -6.08267 0.36268 1 338 -6.04801 0.30506 1 339 -6.00888 0.24216 Gap: 0.035 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00000 -0.00623 -0.34407 1 O -0.00016 0.02680 0.55824 2 O -0.46714 0.00094 -0.66182 3 O 0.46717 0.00096 -0.66178 4 O 0.00031 0.00856 -0.00011 5 O 0.00014 0.14530 0.52771 6 O -0.09838 0.00476 -0.01017 7 O 0.09818 0.00424 -0.01050 8 O -0.00001 0.03704 0.01218 9 O 0.00047 0.03131 0.05094 10 O -0.01098 0.00498 0.00812 11 O 0.01199 0.00476 0.00726 12 O 0.00025 0.00222 0.00146 13 O 0.01380 0.00177 0.01141 14 O 0.00002 0.00878 -0.34411 15 O 0.00038 -0.02127 0.53073 16 O -0.45737 -0.00225 -0.65488 17 O 0.45737 -0.00226 -0.65486 18 O 0.00076 -0.02886 -0.00551 19 O 0.00025 -0.10995 0.54313 20 O -0.11914 0.02904 -0.00010 21 O 0.11900 0.02945 -0.00053 22 O 0.00017 -0.01347 -0.01974 23 O 0.00027 -0.01250 0.00949 24 O -0.00684 0.00959 0.00171 25 O 0.00579 0.00946 0.00300 26 O 0.00054 0.00392 -0.04884 27 O -0.01406 -0.00063 0.01289 28 O 0.01423 0.00297 0.01319 29 O -0.00000 0.00504 -0.31490 30 O -0.00007 -0.00046 0.65934 31 O -0.45771 0.00065 -0.65391 32 O 0.45769 0.00064 -0.65390 33 O -0.00070 0.03286 -0.02701 34 O 0.00030 0.01180 0.58149 35 O -0.11834 -0.01143 -0.00953 36 O 0.11842 -0.01138 -0.00912 37 O 0.00128 -0.02512 -0.01800 38 O -0.00195 0.01117 -0.01708 39 O -0.01278 -0.00198 0.01925 40 O 0.01171 -0.00177 0.02124 41 O 0.00178 -0.00587 0.02725 42 O -0.02119 -0.02086 -0.02170 43 O 0.02188 -0.01770 -0.01510 44 O -0.00011 0.02571 1.43388 45 O 0.00010 -0.02901 1.44460 46 O 0.00001 -0.00197 1.37682 47 Ru 0.00001 0.00470 1.65028 48 Ru -0.00009 -0.00527 -2.37078 49 Ru 0.00014 0.14077 -0.32028 50 Ru 0.00019 -0.00711 -0.35111 51 Ru 0.00066 0.02865 -0.02311 52 Ru -0.00095 -0.01915 -0.06929 53 Ru -0.00048 0.06337 -0.00099 54 Ru 0.00188 0.03294 0.01979 55 Ru 0.00000 -0.00316 1.64917 56 Ru -0.00026 0.05529 -2.34952 57 Ru -0.00101 -0.10911 -0.27739 58 Ru 0.00013 0.03485 -0.29780 59 Ru 0.00023 -0.02106 -0.01101 60 Ru -0.00358 -0.03307 0.00938 61 Ru -0.00295 -0.02221 -0.00820 62 Ru 0.00000 -0.00008 1.63391 63 Ru 0.00026 -0.05173 -2.33918 64 Ru 0.00027 -0.00542 0.32488 65 Ru -0.00004 -0.03701 -0.29951 66 Ru 0.00060 0.00154 -0.00200 67 Ru 0.00077 -0.00364 0.00355 68 O 0.00117 -0.00089 -0.01961 69 O -0.00205 -0.02221 -0.01015 70 O -0.00946 0.00057 0.00898 71 Ru 0.00070 -0.03096 -0.03205 72 Ti -0.00074 -0.02493 -0.01097 73 Ti -0.00008 0.00307 0.00699 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ru Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti 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 3.197710 0.007708 20.175223 ( 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 -0.000368 -0.006279 23.383643 ( 0.0000, 0.0000, 0.0000) 9 O 3.198260 -0.045713 22.787862 ( 0.0000, 0.0000, 0.0000) 10 O 1.281765 1.559223 21.454108 ( 0.0000, 0.0000, 0.0000) 11 O 5.113495 1.559459 21.453821 ( 0.0000, 0.0000, 0.0000) 12 O -0.000286 0.006088 25.811695 ( 0.0000, 0.0000, 0.0000) 13 O 4.419501 1.564077 24.672907 ( 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 3.197276 3.115106 20.170227 ( 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 0.000108 3.129867 23.384396 ( 0.0000, 0.0000, 0.0000) 23 O 3.197135 3.169399 22.808074 ( 0.0000, 0.0000, 0.0000) 24 O 1.226518 4.671858 21.411495 ( 0.0000, 0.0000, 0.0000) 25 O 5.168805 4.671726 21.411400 ( 0.0000, 0.0000, 0.0000) 26 O -0.000043 3.108331 25.824422 ( 0.0000, 0.0000, 0.0000) 27 O 4.409125 4.691511 24.747478 ( 0.0000, 0.0000, 0.0000) 28 O 1.985489 4.692284 24.745163 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197837 6.232579 20.212235 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000138 6.221498 23.383624 ( 0.0000, 0.0000, 0.0000) 38 O 3.197884 6.216224 22.688210 ( 0.0000, 0.0000, 0.0000) 39 O 1.223136 7.774544 21.410256 ( 0.0000, 0.0000, 0.0000) 40 O 5.172378 7.774364 21.410037 ( 0.0000, 0.0000, 0.0000) 41 O -0.000124 6.221858 25.861565 ( 0.0000, 0.0000, 0.0000) 42 O 4.414541 7.748918 24.725021 ( 0.0000, 0.0000, 0.0000) 43 O 1.981096 7.750692 24.726121 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000087 0.023454 21.440841 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197723 1.557249 21.507929 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197824 0.010408 24.914043 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000145 1.560358 24.688485 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000015 3.095204 21.439968 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197788 3.106015 24.960422 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000112 4.666955 24.758602 ( 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 -0.000014 6.221562 21.442655 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000365 7.773213 24.750384 ( 0.0000, 0.0000, 0.0000) 68 O 3.190930 3.059666 26.660190 ( 0.0000, 0.0000, 0.0000) 69 O 3.208941 0.040653 26.616963 ( 0.0000, 0.0000, 0.0000) 70 O 1.975978 1.561186 24.673639 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197509 6.221610 24.537415 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197794 7.856595 21.387413 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197634 4.533359 21.454382 ( 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 07:16:31 -4.64 +inf -533.619420 2 1 iter: 2 07:17:26 -2.98 -2.86 -537.490240 3 1 iter: 3 07:18:22 -3.14 -1.84 -533.617552 3 1 iter: 4 07:19:17 -4.08 -3.39 -533.621116 2 1 iter: 5 07:20:12 -4.46 -3.38 -533.613738 2 1 iter: 6 07:21:07 -4.92 -3.93 -533.612084 2 1 iter: 7 07:22:03 -5.35 -4.22 -533.611857 2 1 iter: 8 07:22:58 -5.73 -4.45 -533.611915 2 1 iter: 9 07:23:53 -5.94 -4.46 -533.610997 2 1 iter: 10 07:24:48 -6.38 -4.28 -533.611686 2 1 iter: 11 07:25:43 -6.57 -4.61 -533.611399 2 1 iter: 12 07:26:38 -6.83 -4.58 -533.611530 2 1 iter: 13 07:27:33 -7.07 -4.80 -533.611508 2 1 iter: 14 07:28:28 -7.28 -5.02 -533.611577 2 1 iter: 15 07:29:28 -7.58 -5.03 -533.611371 2 1 Converged after 15 iterations. Dipole moment: (-60.198598, -49.739309, -0.250672) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.697184 Potential: -581.732284 External: +0.000000 XC: -391.979585 Entropy (-ST): -1.812108 Local: +24.309368 -------------------------- Free energy: -534.517425 Extrapolated: -533.611371 Dipole-layer corrected work functions: 5.684308, 6.444823 eV Fermi level: -6.06457 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18529 0.51321 0 337 -6.13839 0.45107 0 338 -6.02188 0.26326 0 339 -6.01100 0.24613 1 336 -6.11936 0.42244 1 337 -6.08234 0.36288 1 338 -6.04743 0.30484 1 339 -6.00854 0.24233 Gap: 0.035 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 -0.00614 -0.34466 1 O -0.00017 0.02702 0.55811 2 O -0.46757 0.00095 -0.66111 3 O 0.46759 0.00097 -0.66108 4 O 0.00037 0.00497 0.00340 5 O 0.00006 0.14437 0.52728 6 O -0.09760 0.00474 -0.01075 7 O 0.09743 0.00422 -0.01117 8 O 0.00007 0.03298 0.01193 9 O 0.00022 0.03090 0.04743 10 O -0.00582 0.00468 0.00498 11 O 0.00698 0.00451 0.00412 12 O -0.00005 -0.00230 -0.00097 13 O 0.00767 0.00098 0.00774 14 O 0.00001 0.00889 -0.34408 15 O 0.00037 -0.02125 0.52947 16 O -0.45791 -0.00224 -0.65415 17 O 0.45791 -0.00226 -0.65413 18 O 0.00077 -0.02703 -0.00034 19 O 0.00015 -0.10979 0.54332 20 O -0.11959 0.02891 0.00208 21 O 0.11947 0.02934 0.00161 22 O 0.00047 -0.01198 -0.01609 23 O 0.00005 -0.00809 0.00957 24 O 0.00242 0.00562 -0.00006 25 O -0.00332 0.00543 0.00099 26 O 0.00100 0.00495 -0.04952 27 O -0.01501 0.00430 0.00988 28 O 0.01558 0.00661 0.01083 29 O -0.00000 0.00505 -0.31494 30 O -0.00006 -0.00053 0.65888 31 O -0.45827 0.00063 -0.65321 32 O 0.45826 0.00062 -0.65320 33 O -0.00065 0.03521 -0.02821 34 O 0.00019 0.01331 0.58146 35 O -0.11882 -0.01194 -0.00802 36 O 0.11892 -0.01192 -0.00770 37 O 0.00103 -0.02750 -0.01206 38 O -0.00172 0.00632 -0.01892 39 O -0.00289 0.00252 0.01496 40 O 0.00196 0.00298 0.01653 41 O 0.00124 -0.00463 0.02187 42 O -0.01571 -0.02144 -0.01867 43 O 0.01624 -0.01811 -0.01277 44 O -0.00011 0.02544 1.43235 45 O 0.00010 -0.02879 1.44311 46 O 0.00001 -0.00184 1.37509 47 Ru 0.00001 0.00477 1.65150 48 Ru -0.00009 -0.00503 -2.37124 49 Ru 0.00020 0.13921 -0.31706 50 Ru 0.00011 -0.00616 -0.35216 51 Ru 0.00040 0.02687 -0.01795 52 Ru -0.00087 -0.01632 -0.06656 53 Ru -0.00046 0.04911 -0.00962 54 Ru 0.00247 0.02998 0.01344 55 Ru 0.00000 -0.00317 1.65028 56 Ru -0.00026 0.05545 -2.35039 57 Ru -0.00093 -0.10940 -0.27794 58 Ru 0.00010 0.03467 -0.29781 59 Ru 0.00007 -0.01847 -0.01097 60 Ru -0.00428 -0.02718 -0.00294 61 Ru -0.00303 -0.01280 -0.01041 62 Ru 0.00000 -0.00011 1.63501 63 Ru 0.00026 -0.05216 -2.34000 64 Ru 0.00027 -0.00456 0.32457 65 Ru -0.00008 -0.03808 -0.29909 66 Ru 0.00051 -0.00029 -0.00784 67 Ru 0.00063 -0.00470 0.00114 68 O 0.00088 0.00192 -0.00373 69 O -0.00190 -0.02663 -0.00504 70 O -0.00407 -0.00059 0.00500 71 Ru 0.00137 -0.02529 -0.01937 72 Ti -0.00050 -0.01589 -0.01752 73 Ti -0.00006 -0.00886 0.00062 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ru ORu O O O O Ru Ru O Ru OTi O O Ru O O O Ti 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 3.197790 0.007103 20.176533 ( 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 -0.000341 -0.000554 23.383307 ( 0.0000, 0.0000, 0.0000) 9 O 3.198240 -0.043768 22.788813 ( 0.0000, 0.0000, 0.0000) 10 O 1.280467 1.560346 21.452804 ( 0.0000, 0.0000, 0.0000) 11 O 5.114859 1.560519 21.452355 ( 0.0000, 0.0000, 0.0000) 12 O -0.000221 0.005023 25.812464 ( 0.0000, 0.0000, 0.0000) 13 O 4.420362 1.567327 24.674849 ( 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 3.197423 3.111053 20.168712 ( 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 0.000172 3.127108 23.384047 ( 0.0000, 0.0000, 0.0000) 23 O 3.197132 3.168272 22.806161 ( 0.0000, 0.0000, 0.0000) 24 O 1.225171 4.673327 21.410663 ( 0.0000, 0.0000, 0.0000) 25 O 5.170006 4.673135 21.410684 ( 0.0000, 0.0000, 0.0000) 26 O 0.000082 3.107089 25.818672 ( 0.0000, 0.0000, 0.0000) 27 O 4.408839 4.690519 24.749195 ( 0.0000, 0.0000, 0.0000) 28 O 1.985419 4.691727 24.746975 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197740 6.235932 20.211571 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000017 6.218854 23.382589 ( 0.0000, 0.0000, 0.0000) 38 O 3.197494 6.216444 22.683750 ( 0.0000, 0.0000, 0.0000) 39 O 1.219956 7.774986 21.412232 ( 0.0000, 0.0000, 0.0000) 40 O 5.175464 7.774843 21.412192 ( 0.0000, 0.0000, 0.0000) 41 O 0.000240 6.221565 25.866430 ( 0.0000, 0.0000, 0.0000) 42 O 4.414085 7.747414 24.722460 ( 0.0000, 0.0000, 0.0000) 43 O 1.981729 7.749623 24.724657 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000063 0.024874 21.439037 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197773 1.556121 21.506357 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197977 0.012394 24.912630 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000197 1.558570 24.687522 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000047 3.095986 21.439567 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197795 3.107160 24.963021 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000019 4.668297 24.758493 ( 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 -0.000064 6.222219 21.442485 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000419 7.771300 24.751016 ( 0.0000, 0.0000, 0.0000) 68 O 3.191425 3.066075 26.662085 ( 0.0000, 0.0000, 0.0000) 69 O 3.209383 0.035769 26.615642 ( 0.0000, 0.0000, 0.0000) 70 O 1.975405 1.564344 24.675743 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197351 6.220900 24.534041 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197713 7.852976 21.388804 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197603 4.530166 21.455654 ( 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 07:31:34 -2.97 +inf -533.717224 3 1 iter: 2 07:32:30 -2.52 -2.67 -543.800548 3 1 iter: 3 07:33:25 -2.69 -1.58 -533.649953 3 1 iter: 4 07:34:20 -3.50 -2.92 -533.632324 3 1 iter: 5 07:35:15 -4.17 -3.16 -533.624717 3 1 iter: 6 07:36:10 -4.75 -3.25 -533.611547 2 1 iter: 7 07:37:05 -5.15 -3.53 -533.610448 2 1 iter: 8 07:38:00 -5.07 -3.49 -533.618097 2 1 iter: 9 07:38:55 -5.55 -3.42 -533.609637 2 1 iter: 10 07:39:50 -5.50 -3.60 -533.615069 2 1 iter: 11 07:40:46 -5.64 -3.60 -533.615032 2 1 iter: 12 07:41:40 -5.81 -3.59 -533.610869 2 1 iter: 13 07:42:35 -6.00 -3.94 -533.610399 2 1 iter: 14 07:43:30 -6.23 -4.01 -533.612802 2 1 iter: 15 07:44:26 -6.48 -4.01 -533.611899 2 1 iter: 16 07:45:21 -6.75 -4.30 -533.611472 2 1 iter: 17 07:46:16 -7.14 -4.49 -533.612152 2 1 iter: 18 07:47:11 -7.34 -4.25 -533.611766 2 1 iter: 19 07:48:06 -7.50 -4.55 -533.611346 2 1 Converged after 19 iterations. Dipole moment: (-60.236078, -50.153142, -0.251153) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.000950 Potential: -581.974021 External: +0.000000 XC: -392.032593 Entropy (-ST): -1.813230 Local: +24.300934 -------------------------- Free energy: -534.517961 Extrapolated: -533.611346 Dipole-layer corrected work functions: 5.684124, 6.446100 eV Fermi level: -6.06511 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18657 0.51407 0 337 -6.13937 0.45171 0 338 -6.01924 0.25819 0 339 -6.01179 0.24651 1 336 -6.11965 0.42204 1 337 -6.08151 0.36061 1 338 -6.04828 0.30535 1 339 -6.00994 0.24365 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 -0.00556 -0.34349 1 O -0.00020 0.02844 0.55922 2 O -0.46787 0.00097 -0.66124 3 O 0.46790 0.00099 -0.66123 4 O -0.00007 -0.01866 -0.00346 5 O 0.00018 0.14546 0.51262 6 O -0.09618 0.00138 -0.01410 7 O 0.09607 0.00091 -0.01415 8 O 0.00031 -0.02744 0.01059 9 O -0.00007 0.01846 0.03406 10 O 0.02673 -0.00188 -0.00722 11 O -0.02454 -0.00073 -0.00727 12 O 0.00000 -0.00947 -0.01494 13 O -0.02170 -0.03094 0.01005 14 O -0.00000 0.00961 -0.34212 15 O 0.00031 -0.02095 0.52751 16 O -0.45820 -0.00258 -0.65420 17 O 0.45820 -0.00258 -0.65417 18 O -0.00015 0.02356 0.01200 19 O 0.00027 -0.10384 0.53587 20 O -0.12196 0.02964 0.00740 21 O 0.12186 0.02982 0.00697 22 O 0.00019 0.01109 -0.01813 23 O -0.00054 0.02073 0.03817 24 O 0.06132 -0.01915 0.00866 25 O -0.06075 -0.01770 0.00882 26 O 0.00106 0.02829 -0.02220 27 O -0.01316 0.03130 -0.01961 28 O 0.01898 0.02548 -0.01525 29 O 0.00001 0.00602 -0.31426 30 O -0.00003 -0.00074 0.65755 31 O -0.45866 0.00086 -0.65331 32 O 0.45867 0.00084 -0.65330 33 O -0.00019 0.02660 -0.03884 34 O -0.00036 0.01994 0.57692 35 O -0.11655 -0.00993 -0.01049 36 O 0.11665 -0.00972 -0.01021 37 O -0.00032 -0.01149 0.02219 38 O 0.00026 -0.01888 0.04145 39 O 0.06050 0.02537 0.00791 40 O -0.06068 0.02511 0.00699 41 O 0.00029 -0.00165 0.02144 42 O 0.01129 -0.00278 -0.02612 43 O -0.01155 -0.00226 -0.02269 44 O -0.00011 0.02560 1.43416 45 O 0.00010 -0.02925 1.44523 46 O -0.00000 -0.00101 1.37684 47 Ru 0.00001 0.00536 1.65289 48 Ru -0.00006 -0.00415 -2.36983 49 Ru 0.00024 0.13421 -0.29688 50 Ru 0.00004 -0.00423 -0.35664 51 Ru 0.00009 0.01869 0.01820 52 Ru -0.00127 -0.01655 -0.05220 53 Ru -0.00122 0.02450 -0.02564 54 Ru 0.00531 0.03130 0.04069 55 Ru 0.00000 -0.00351 1.65137 56 Ru -0.00024 0.05540 -2.35010 57 Ru -0.00084 -0.11531 -0.28960 58 Ru 0.00011 0.03283 -0.29998 59 Ru -0.00044 -0.01764 -0.00715 60 Ru -0.00600 -0.03182 -0.03151 61 Ru -0.00443 0.02005 -0.01435 62 Ru -0.00001 -0.00014 1.63646 63 Ru 0.00025 -0.05311 -2.33883 64 Ru 0.00026 -0.00112 0.31824 65 Ru -0.00005 -0.04085 -0.30253 66 Ru 0.00019 -0.00880 -0.01318 67 Ru 0.00229 0.00341 -0.01719 68 O -0.00250 -0.00900 0.02926 69 O -0.00221 -0.00240 0.00614 70 O 0.02428 -0.04012 0.00551 71 Ru 0.00315 -0.01695 0.00457 72 Ti 0.00044 0.00695 -0.04943 73 Ti -0.00008 -0.01925 -0.04008 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ru Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti 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 3.197766 0.007059 20.176087 ( 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 -0.000342 -0.002730 23.383628 ( 0.0000, 0.0000, 0.0000) 9 O 3.198239 -0.044113 22.789219 ( 0.0000, 0.0000, 0.0000) 10 O 1.280925 1.560031 21.453242 ( 0.0000, 0.0000, 0.0000) 11 O 5.114412 1.560228 21.452824 ( 0.0000, 0.0000, 0.0000) 12 O -0.000230 0.005473 25.812042 ( 0.0000, 0.0000, 0.0000) 13 O 4.420153 1.566343 24.673926 ( 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 3.197388 3.112019 20.169218 ( 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 0.000160 3.128019 23.383962 ( 0.0000, 0.0000, 0.0000) 23 O 3.197152 3.168506 22.807024 ( 0.0000, 0.0000, 0.0000) 24 O 1.225952 4.672908 21.410993 ( 0.0000, 0.0000, 0.0000) 25 O 5.169268 4.672746 21.410980 ( 0.0000, 0.0000, 0.0000) 26 O 0.000071 3.107547 25.820242 ( 0.0000, 0.0000, 0.0000) 27 O 4.408721 4.690600 24.748470 ( 0.0000, 0.0000, 0.0000) 28 O 1.985660 4.691710 24.746284 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197758 6.235130 20.211531 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000017 6.219474 23.383139 ( 0.0000, 0.0000, 0.0000) 38 O 3.197609 6.216131 22.685454 ( 0.0000, 0.0000, 0.0000) 39 O 1.221225 7.774973 21.411903 ( 0.0000, 0.0000, 0.0000) 40 O 5.174213 7.774824 21.411810 ( 0.0000, 0.0000, 0.0000) 41 O 0.000176 6.221577 25.865636 ( 0.0000, 0.0000, 0.0000) 42 O 4.414079 7.747861 24.722909 ( 0.0000, 0.0000, 0.0000) 43 O 1.981678 7.749959 24.724831 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000067 0.024644 21.439649 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197754 1.556256 21.506558 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197925 0.012193 24.913092 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000133 1.559274 24.688044 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000038 3.095689 21.439588 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197739 3.106400 24.962183 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000004 4.668004 24.758687 ( 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 -0.000047 6.222029 21.442715 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000376 7.771793 24.750906 ( 0.0000, 0.0000, 0.0000) 68 O 3.191255 3.063192 26.661757 ( 0.0000, 0.0000, 0.0000) 69 O 3.209016 0.038269 26.616249 ( 0.0000, 0.0000, 0.0000) 70 O 1.975555 1.563310 24.674654 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.197399 6.220931 24.534685 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197733 7.854461 21.387931 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197610 4.530785 21.454308 ( 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 07:50:12 -3.83 +inf -533.715748 3 1 iter: 2 07:51:07 -2.60 -2.67 -543.307881 3 1 iter: 3 07:52:03 -2.78 -1.59 -533.665225 3 1 iter: 4 07:52:58 -3.42 -2.71 -533.620432 3 1 iter: 5 07:53:53 -4.14 -3.18 -533.616186 3 1 iter: 6 07:54:48 -4.67 -3.72 -533.612241 2 1 iter: 7 07:55:43 -5.06 -3.80 -533.610568 2 1 iter: 8 07:56:38 -5.35 -3.67 -533.611724 2 1 iter: 9 07:57:33 -5.66 -3.97 -533.611353 2 1 iter: 10 07:58:28 -5.83 -4.01 -533.612796 2 1 iter: 11 07:59:23 -6.08 -4.18 -533.613537 2 1 iter: 12 08:00:19 -6.43 -3.99 -533.611811 2 1 iter: 13 08:01:14 -6.49 -4.27 -533.612612 2 1 iter: 14 08:02:08 -6.58 -4.35 -533.612324 2 1 iter: 15 08:03:03 -6.91 -4.59 -533.611899 2 1 iter: 16 08:03:59 -7.37 -4.72 -533.612033 2 1 iter: 17 08:04:54 -7.54 -4.66 -533.612206 2 1 Converged after 17 iterations. Dipole moment: (-60.232552, -50.110623, -0.251715) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.858048 Potential: -581.865262 External: +0.000000 XC: -392.003522 Entropy (-ST): -1.812137 Local: +24.304599 -------------------------- Free energy: -534.518274 Extrapolated: -533.612206 Dipole-layer corrected work functions: 5.683648, 6.447329 eV Fermi level: -6.06549 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18663 0.51370 0 337 -6.13973 0.45169 0 338 -6.01977 0.25843 0 339 -6.01244 0.24694 1 336 -6.12025 0.42239 1 337 -6.08181 0.36047 1 338 -6.04888 0.30571 1 339 -6.01007 0.24327 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 -0.00601 -0.34370 1 O -0.00018 0.02783 0.55882 2 O -0.46764 0.00094 -0.66082 3 O 0.46767 0.00096 -0.66080 4 O 0.00013 -0.00091 -0.00727 5 O 0.00011 0.14511 0.52197 6 O -0.09717 0.00291 -0.01013 7 O 0.09705 0.00242 -0.01041 8 O -0.00004 0.00674 0.00737 9 O 0.00012 0.02157 0.02776 10 O 0.01178 -0.00109 -0.00251 11 O -0.01044 -0.00052 -0.00304 12 O -0.00015 -0.00872 -0.00519 13 O -0.00919 -0.02108 0.01024 14 O -0.00000 0.00959 -0.34212 15 O 0.00032 -0.02058 0.52761 16 O -0.45792 -0.00235 -0.65379 17 O 0.45791 -0.00235 -0.65376 18 O 0.00016 0.00053 0.00432 19 O 0.00017 -0.10598 0.54019 20 O -0.11991 0.02907 0.00520 21 O 0.11979 0.02938 0.00475 22 O 0.00026 -0.00195 -0.01281 23 O -0.00035 0.01524 0.01476 24 O 0.03182 -0.01010 0.00493 25 O -0.03147 -0.00953 0.00514 26 O 0.00076 0.02162 -0.02420 27 O -0.01070 0.02107 -0.00060 28 O 0.01332 0.01824 0.00256 29 O 0.00001 0.00588 -0.31380 30 O -0.00004 -0.00082 0.65693 31 O -0.45841 0.00070 -0.65289 32 O 0.45841 0.00068 -0.65288 33 O -0.00041 0.03477 -0.02940 34 O -0.00009 0.01776 0.58279 35 O -0.11752 -0.01148 -0.00926 36 O 0.11760 -0.01137 -0.00895 37 O 0.00014 -0.01602 0.00745 38 O -0.00011 -0.00212 0.00633 39 O 0.03208 0.01299 0.00488 40 O -0.03218 0.01315 0.00455 41 O 0.00068 -0.00020 0.01836 42 O 0.00290 -0.01107 -0.01346 43 O -0.00260 -0.01047 -0.01002 44 O -0.00010 0.02544 1.43605 45 O 0.00010 -0.02910 1.44683 46 O 0.00000 -0.00114 1.37872 47 Ru 0.00001 0.00481 1.65217 48 Ru -0.00007 -0.00438 -2.36797 49 Ru 0.00030 0.13697 -0.30806 50 Ru -0.00001 -0.00422 -0.35278 51 Ru 0.00001 0.01785 0.00606 52 Ru -0.00049 -0.00900 -0.04455 53 Ru -0.00008 0.01246 -0.01286 54 Ru 0.00230 0.03243 0.01781 55 Ru 0.00000 -0.00314 1.65061 56 Ru -0.00024 0.05562 -2.34792 57 Ru -0.00072 -0.11868 -0.28637 58 Ru 0.00012 0.03391 -0.29788 59 Ru -0.00005 -0.01766 -0.00433 60 Ru -0.00262 -0.01029 0.00432 61 Ru -0.00200 0.00383 -0.00275 62 Ru -0.00000 -0.00005 1.63578 63 Ru 0.00024 -0.05319 -2.33714 64 Ru 0.00015 0.00282 0.31805 65 Ru -0.00003 -0.04151 -0.29884 66 Ru 0.00074 -0.00113 -0.01078 67 Ru 0.00109 -0.00679 0.00825 68 O -0.00112 -0.00426 0.00248 69 O -0.00214 -0.01585 -0.00843 70 O 0.01174 -0.02608 0.00612 71 Ru 0.00168 -0.00786 0.01060 72 Ti 0.00011 -0.01756 -0.03045 73 Ti -0.00003 -0.02028 -0.00196 Writing to Ti-2_HJ-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.894 4.893 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 593.287 593.287 1.1% | Hamiltonian: 22.601 0.006 0.0% | Atomic: 2.958 0.034 0.0% | XC Correction: 2.924 2.924 0.0% | Calculate atomic Hamiltonians: 0.366 0.366 0.0% | Communicate: 9.466 9.466 0.0% | Hartree integrate/restrict: 0.172 0.172 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.057 2.279 0.0% | Communicate bwd 0: 0.683 0.683 0.0% | Communicate bwd 1: 0.769 0.769 0.0% | Communicate fwd 0: 0.657 0.657 0.0% | Communicate fwd 1: 0.830 0.830 0.0% | fft: 0.377 0.377 0.0% | fft2: 0.461 0.461 0.0% | XC 3D grid: 3.555 3.555 0.0% | vbar: 0.022 0.022 0.0% | LCAO initialization: 47.995 4.389 0.0% | LCAO eigensolver: 23.231 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.614 6.614 0.0% | Orbital Layouts: 16.529 16.529 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.066 0.066 0.0% | LCAO to grid: 16.621 16.621 0.0% | Set positions (LCAO WFS): 3.754 3.052 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.374 0.374 0.0% | mktci: 0.321 0.321 0.0% | Redistribute: 0.055 0.055 0.0% | SCF-cycle: 53464.033 42.117 0.1% | Davidson: 52542.315 9097.001 16.2% |-----| Apply hamiltonian: 1327.267 1327.267 2.4% || Subspace diag: 7547.295 0.601 0.0% | calc_h_matrix: 3067.103 1999.077 3.6% || Apply hamiltonian: 1068.026 1068.026 1.9% || diagonalize: 466.346 466.346 0.8% | rotate_psi: 4013.244 4013.244 7.2% |--| calc. matrices: 21562.801 14701.976 26.2% |---------| Apply hamiltonian: 6860.825 6860.825 12.2% |----| diagonalize: 5027.087 5027.087 9.0% |---| rotate_psi: 7980.863 7980.863 14.2% |-----| Density: 116.595 0.030 0.0% | Atomic density matrices: 12.334 12.334 0.0% | Mix: 4.465 4.465 0.0% | Multipole moments: 0.938 0.938 0.0% | Pseudo density: 98.828 98.806 0.2% | Symmetrize density: 0.023 0.023 0.0% | Hamiltonian: 535.332 0.131 0.0% | Atomic: 69.734 0.839 0.0% | XC Correction: 68.895 68.895 0.1% | Calculate atomic Hamiltonians: 8.502 8.502 0.0% | Communicate: 225.741 225.741 0.4% | Hartree integrate/restrict: 4.243 4.243 0.0% | Poisson: 143.010 53.944 0.1% | Communicate bwd 0: 16.285 16.285 0.0% | Communicate bwd 1: 18.090 18.090 0.0% | Communicate fwd 0: 15.598 15.598 0.0% | Communicate fwd 1: 19.292 19.292 0.0% | fft: 9.049 9.049 0.0% | fft2: 10.752 10.752 0.0% | XC 3D grid: 83.482 83.482 0.1% | vbar: 0.488 0.488 0.0% | Orthonormalize: 227.676 0.045 0.0% | calc_s_matrix: 39.885 39.885 0.1% | inverse-cholesky: 104.689 104.689 0.2% | projections: 0.007 0.007 0.0% | rotate_psi_s: 83.050 83.050 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1902.833 1902.833 3.4% || ------------------------------------------------------------------- Total: 56035.700 100.0% Memory usage: 502.53 MiB Date: Mon Jan 31 08:05:11 2022