___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node440.cluster Date: Thu Nov 25 04:59:17 2021 Arch: x86_64 Pid: 23779 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: 81.83 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 O Ru O Ti O O O Ru O Ti O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192223 -0.000273 20.171778 ( 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 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 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 3.192193 3.108995 20.171937 ( 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 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 1.998374 4.682946 24.614540 ( 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 3.204165 6.217448 20.182013 ( 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 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 41 O 0.003138 6.216907 25.814199 ( 0.0000, 0.0000, 0.0000) 42 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 43 O 1.999031 7.751599 24.617311 ( 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 -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.242969 0.018029 24.760681 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030854 1.555053 24.737207 ( 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 -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.028857 4.672997 24.677563 ( 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 -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 69 O 2.897494 2.823451 26.394774 ( 0.0000, 0.0000, 0.0000) 70 O 2.897006 0.285831 26.395060 ( 0.0000, 0.0000, 0.0000) 71 O 1.998374 1.582946 24.614540 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.206120 6.217839 24.829748 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.242174 3.092076 24.760342 ( 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 05:01:20 +0.44 +inf -687.266524 3 1 iter: 2 05:02:24 +1.78 -1.02 -1916.817812 37 1 iter: 3 05:03:28 +0.11 -0.64 -580.678609 36 1 iter: 4 05:04:31 +1.14 -1.11 -668.001310 37 1 iter: 5 05:05:35 +1.05 -1.06 -617.817654 4 1 iter: 6 05:06:38 +0.22 -1.15 -557.809370 36 1 iter: 7 05:07:41 -0.07 -1.30 -580.752211 37 1 iter: 8 05:08:45 -0.81 -1.24 -544.927706 34 1 iter: 9 05:09:49 -0.46 -1.37 -538.598979 3 1 iter: 10 05:10:52 -1.00 -1.44 -542.275966 3 1 iter: 11 05:11:56 -0.97 -1.39 -534.272691 3 1 iter: 12 05:12:59 -1.13 -1.52 -534.207946 4 1 iter: 13 05:14:03 -1.17 -1.54 -534.154305 36 1 iter: 14 05:15:06 -1.42 -1.61 -532.551941 4 1 iter: 15 05:16:10 -1.57 -1.69 -535.310797 3 1 iter: 16 05:17:14 -1.78 -1.66 -552.729024 33 1 iter: 17 05:18:18 -1.71 -1.42 -533.218293 3 1 iter: 18 05:19:22 -1.98 -1.76 -532.670991 4 1 iter: 19 05:20:25 -2.07 -2.00 -532.827699 4 1 iter: 20 05:21:28 -2.64 -2.00 -532.263782 3 1 iter: 21 05:22:32 -2.62 -2.06 -531.974434 4 1 iter: 22 05:23:36 -2.86 -2.23 -531.870546 3 1 iter: 23 05:24:39 -2.89 -2.32 -531.767655 3 1 iter: 24 05:25:43 -3.07 -2.55 -531.823932 3 1 iter: 25 05:26:46 -3.56 -2.56 -531.777211 2 1 iter: 26 05:27:49 -3.72 -2.53 -531.758922 3 1 iter: 27 05:28:53 -3.73 -2.72 -531.760882 3 1 iter: 28 05:29:57 -3.84 -2.73 -531.740353 3 1 iter: 29 05:31:01 -3.94 -2.91 -531.744426 2 1 iter: 30 05:32:05 -4.05 -2.96 -531.737291 3 1 iter: 31 05:33:09 -4.11 -3.13 -531.733300 2 1 iter: 32 05:34:13 -4.44 -3.06 -531.754422 3 1 iter: 33 05:35:17 -4.75 -3.00 -531.735915 3 1 iter: 34 05:36:20 -4.79 -3.35 -531.739574 3 1 iter: 35 05:37:25 -4.91 -3.13 -531.737994 3 1 iter: 36 05:38:29 -5.07 -3.38 -531.733923 2 1 iter: 37 05:39:33 -5.16 -3.51 -531.733975 3 1 iter: 38 05:40:37 -5.42 -3.69 -531.735129 2 1 iter: 39 05:41:41 -5.58 -3.72 -531.733888 3 1 iter: 40 05:42:46 -5.67 -3.80 -531.735619 2 1 iter: 41 05:43:50 -5.86 -3.87 -531.735463 2 1 iter: 42 05:44:54 -6.31 -3.91 -531.734613 2 1 iter: 43 05:45:58 -6.17 -3.89 -531.735916 2 1 iter: 44 05:47:02 -6.35 -3.90 -531.734868 2 1 iter: 45 05:48:05 -6.62 -4.36 -531.734383 2 1 iter: 46 05:49:09 -7.14 -4.27 -531.734882 2 1 iter: 47 05:50:13 -7.20 -4.42 -531.734583 2 1 iter: 48 05:51:16 -7.17 -4.53 -531.734709 2 1 iter: 49 05:52:20 -7.25 -4.63 -531.735219 2 1 iter: 50 05:53:24 -7.67 -4.31 -531.734776 2 1 Converged after 50 iterations. Dipole moment: (-79.705440, -60.629359, -0.265103) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.201063 Potential: -587.069271 External: +0.000000 XC: -394.289884 Entropy (-ST): -1.795966 Local: +24.321298 -------------------------- Free energy: -532.632759 Extrapolated: -531.734776 Dipole-layer corrected work functions: 5.682984, 6.487285 eV Fermi level: -6.08513 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.16425 0.45872 0 337 -6.11689 0.38583 0 338 -6.03858 0.25711 0 339 -5.99741 0.19583 1 336 -6.14166 0.42511 1 337 -6.10964 0.37397 1 338 -6.08840 0.33878 1 339 -6.04407 0.26584 No gap Forces in eV/Ang: 0 O -0.00168 0.00482 -0.31948 1 O 0.00666 0.00888 0.44810 2 O -0.44865 -0.00187 -0.65419 3 O 0.45073 -0.00244 -0.65567 4 O -0.00256 -0.07432 -0.07546 5 O -0.05705 -0.03543 0.37886 6 O -0.03829 -0.00995 -0.01635 7 O 0.03344 -0.00519 -0.04020 8 O -0.33237 -0.31709 -0.09623 9 O 0.07476 -0.23365 -0.35299 10 O -0.04137 0.00311 -0.06088 11 O -0.04166 -0.02110 -0.05491 12 O -0.54795 -0.26109 0.12692 13 O 1.04410 -0.62298 0.15278 14 O -0.00160 0.00220 -0.33041 15 O -0.00133 -0.00357 0.47003 16 O -0.45038 0.00255 -0.65548 17 O 0.45087 0.00100 -0.65480 18 O 0.02083 0.07430 0.12623 19 O -0.05964 0.02579 0.34420 20 O -0.03864 -0.00201 -0.02483 21 O 0.03608 0.01009 -0.01943 22 O -0.32787 0.29099 -0.06080 23 O -0.11695 0.18917 -2.32490 24 O -0.01020 0.01246 -0.01586 25 O -0.00561 0.03069 -0.07516 26 O -0.58135 0.31073 0.12885 27 O 0.18314 1.46734 0.95853 28 O 0.18290 1.65580 0.64521 29 O 0.00012 -0.00745 -0.32567 30 O -0.00822 -0.00552 0.49072 31 O -0.44993 -0.00080 -0.65688 32 O 0.45155 0.00133 -0.65820 33 O -0.03026 0.00172 -0.14083 34 O -0.06844 0.01296 0.34280 35 O -0.02898 0.00743 -0.03093 36 O 0.03155 -0.00578 -0.03487 37 O -0.06695 0.04235 -0.01422 38 O 0.06748 0.03879 0.64117 39 O 0.01930 -0.02051 -0.01412 40 O -0.02038 -0.01863 -0.03726 41 O 0.05249 -0.08763 0.22837 42 O -0.03829 -0.58583 0.85958 43 O 0.46227 -1.09502 0.63305 44 O 0.00458 -0.00478 1.41984 45 O 0.00034 0.00323 1.41298 46 O -0.00025 0.00211 1.42717 47 Ru -0.00191 -0.00095 1.63627 48 Ru -0.00853 0.01367 -2.36508 49 Ru -0.01197 -0.04779 0.31407 50 Ru 0.01446 0.00239 -0.35461 51 Ru 0.01253 0.00754 0.10281 52 Ru 0.12363 0.28746 0.35767 53 Ru -0.76372 0.82910 0.25443 54 Ru 1.15754 -0.30104 -0.52518 55 Ru -0.00142 0.00015 1.63889 56 Ru 0.00380 -0.02175 -2.37998 57 Ru 0.00760 0.02188 0.28624 58 Ru 0.01569 -0.02594 -0.35457 59 Ru 0.00304 -0.01040 0.11044 60 Ru 0.08869 -0.47513 0.35353 61 Ru 0.13625 -0.16550 0.04692 62 Ru -0.00167 0.00081 1.63749 63 Ru -0.00644 0.00763 -2.38397 64 Ru 0.03109 0.02376 0.37351 65 Ru 0.00868 0.02196 -0.35174 66 Ru 0.06916 0.00517 -0.00356 67 Ru 0.02243 0.14221 0.17968 68 Ru 0.13285 0.52607 -0.12868 69 O 0.32810 0.39484 1.38136 70 O 0.71395 -1.00419 0.74187 71 O -1.56046 -0.54981 -1.54734 72 Ti -0.30765 -1.07332 -3.44459 73 Ti -0.06562 0.63004 0.77751 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O Ti O O O Ru O Ti O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192195 -0.001094 20.170945 ( 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 0.064574 0.030458 23.376677 ( 0.0000, 0.0000, 0.0000) 9 O 3.183380 0.029441 22.714341 ( 0.0000, 0.0000, 0.0000) 10 O 1.243822 1.554350 21.387502 ( 0.0000, 0.0000, 0.0000) 11 O 5.147911 1.554110 21.421183 ( 0.0000, 0.0000, 0.0000) 12 O 0.127269 0.006323 25.784042 ( 0.0000, 0.0000, 0.0000) 13 O 4.472969 1.548148 24.594093 ( 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 3.192423 3.109816 20.173331 ( 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 0.064840 3.077556 23.377011 ( 0.0000, 0.0000, 0.0000) 23 O 3.180981 3.078653 22.691625 ( 0.0000, 0.0000, 0.0000) 24 O 1.236010 4.663209 21.408837 ( 0.0000, 0.0000, 0.0000) 25 O 5.144448 4.650995 21.431360 ( 0.0000, 0.0000, 0.0000) 26 O 0.128354 3.102656 25.787019 ( 0.0000, 0.0000, 0.0000) 27 O 4.453004 4.656926 24.602732 ( 0.0000, 0.0000, 0.0000) 28 O 2.000394 4.701237 24.621667 ( 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 3.203830 6.217467 20.180457 ( 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 0.011559 6.218453 23.364843 ( 0.0000, 0.0000, 0.0000) 38 O 3.193370 6.217457 22.717651 ( 0.0000, 0.0000, 0.0000) 39 O 1.236414 7.771857 21.408838 ( 0.0000, 0.0000, 0.0000) 40 O 5.144191 7.784228 21.431756 ( 0.0000, 0.0000, 0.0000) 41 O 0.003718 6.215939 25.816722 ( 0.0000, 0.0000, 0.0000) 42 O 4.449754 7.787225 24.603444 ( 0.0000, 0.0000, 0.0000) 43 O 2.004137 7.739502 24.624304 ( 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 0.005052 21.424840 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183716 1.557414 21.436555 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.234533 0.027188 24.763491 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.043641 1.551727 24.731405 ( 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 -0.000065 3.103694 21.424811 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185520 4.662806 21.452891 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.030362 4.671169 24.678082 ( 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 -0.010900 6.217620 21.415677 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184754 7.768589 21.451049 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.030361 7.766769 24.675770 ( 0.0000, 0.0000, 0.0000) 69 O 2.901119 2.827813 26.410033 ( 0.0000, 0.0000, 0.0000) 70 O 2.904893 0.274738 26.403255 ( 0.0000, 0.0000, 0.0000) 71 O 1.981136 1.576872 24.597447 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.202721 6.205982 24.791697 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.241449 3.099036 24.768931 ( 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 05:55:44 -1.79 +inf -532.605577 3 1 iter: 2 05:56:49 -1.85 -2.32 -565.200349 33 1 iter: 3 05:57:53 -2.14 -1.40 -532.334653 4 1 iter: 4 05:58:57 -2.69 -2.49 -532.256936 3 1 iter: 5 06:00:01 -3.40 -2.76 -532.215821 3 1 iter: 6 06:01:05 -3.65 -2.90 -532.210317 3 1 iter: 7 06:02:08 -3.81 -2.95 -532.196585 2 1 iter: 8 06:03:12 -3.87 -2.91 -532.187621 3 1 iter: 9 06:04:16 -4.03 -3.23 -532.189394 2 1 iter: 10 06:05:20 -4.15 -3.33 -532.191772 2 1 iter: 11 06:06:23 -4.38 -3.39 -532.187083 3 1 iter: 12 06:07:27 -4.77 -3.42 -532.187658 3 1 iter: 13 06:08:31 -4.95 -3.24 -532.191198 3 1 iter: 14 06:09:35 -5.46 -3.47 -532.185920 2 1 iter: 15 06:10:39 -5.55 -3.77 -532.186729 2 1 iter: 16 06:11:43 -5.48 -3.91 -532.186719 2 1 iter: 17 06:12:47 -5.66 -3.97 -532.186317 2 1 iter: 18 06:13:50 -5.90 -4.04 -532.186264 2 1 iter: 19 06:14:54 -6.03 -3.87 -532.189672 2 1 iter: 20 06:15:58 -6.17 -3.67 -532.186633 2 1 iter: 21 06:17:02 -6.24 -4.11 -532.187127 2 1 iter: 22 06:18:06 -6.23 -4.14 -532.187211 2 1 iter: 23 06:19:10 -6.31 -4.17 -532.187065 2 1 iter: 24 06:20:14 -6.55 -4.15 -532.186721 2 1 iter: 25 06:21:18 -6.83 -4.28 -532.187466 2 1 iter: 26 06:22:22 -6.82 -4.14 -532.186015 2 1 iter: 27 06:23:25 -6.92 -4.34 -532.186454 2 1 iter: 28 06:24:29 -6.89 -4.56 -532.186492 2 1 iter: 29 06:25:32 -7.13 -4.65 -532.186422 2 1 iter: 30 06:26:36 -7.29 -4.66 -532.186237 2 1 iter: 31 06:27:40 -7.39 -4.34 -532.186732 2 1 iter: 32 06:28:44 -7.59 -4.55 -532.186429 2 1 Converged after 32 iterations. Dipole moment: (-79.945690, -60.741147, -0.288873) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.259828 Potential: -587.517792 External: +0.000000 XC: -394.404965 Entropy (-ST): -1.797678 Local: +24.375339 -------------------------- Free energy: -533.085268 Extrapolated: -532.186429 Dipole-layer corrected work functions: 5.682407, 6.558822 eV Fermi level: -6.12061 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.19890 0.45753 0 337 -6.15004 0.38202 0 338 -6.07448 0.25777 0 339 -6.03263 0.19548 1 336 -6.17549 0.42257 1 337 -6.14046 0.36630 1 338 -6.12390 0.33881 1 339 -6.07731 0.26227 No gap Forces in eV/Ang: 0 O -0.00194 0.00719 -0.32237 1 O 0.00673 0.01118 0.45780 2 O -0.44988 -0.00243 -0.65706 3 O 0.45184 -0.00296 -0.65869 4 O 0.00089 -0.05990 -0.03513 5 O -0.05377 -0.03541 0.38493 6 O -0.03648 -0.01000 -0.01613 7 O 0.03273 -0.00502 -0.03982 8 O -0.27922 -0.30235 -0.08981 9 O 0.05338 -0.20642 -0.25665 10 O -0.03222 -0.00012 -0.02909 11 O -0.01959 -0.01778 -0.03584 12 O -0.48427 -0.23421 0.11267 13 O 0.65196 -0.38114 0.13728 14 O -0.00176 -0.00060 -0.33307 15 O -0.00109 -0.00556 0.48748 16 O -0.45127 0.00304 -0.65883 17 O 0.45159 0.00187 -0.65837 18 O 0.01790 0.06613 0.12977 19 O -0.05648 0.02412 0.34903 20 O -0.03565 -0.00048 -0.02857 21 O 0.03353 0.01034 -0.02366 22 O -0.28723 0.29526 -0.05631 23 O -0.08672 0.18640 -1.71065 24 O -0.00610 0.01819 0.00081 25 O 0.01089 0.03051 -0.05567 26 O -0.51753 0.24784 0.03524 27 O 0.11468 1.12365 0.87400 28 O 0.13250 1.24267 0.56806 29 O 0.00008 -0.00688 -0.32899 30 O -0.00776 -0.00502 0.49630 31 O -0.45135 -0.00086 -0.66086 32 O 0.45259 0.00109 -0.66222 33 O -0.02145 -0.00872 -0.09395 34 O -0.06505 0.01418 0.34278 35 O -0.02594 0.00623 -0.03812 36 O 0.02819 -0.00658 -0.04196 37 O -0.05110 0.03480 -0.02555 38 O 0.05985 -0.01831 0.58602 39 O 0.02297 -0.02403 -0.00143 40 O -0.01498 -0.02209 -0.02878 41 O 0.05409 -0.04556 0.08080 42 O -0.08171 -0.28325 0.81762 43 O 0.30962 -0.73929 0.57594 44 O 0.00490 -0.00464 1.41988 45 O 0.00049 0.00268 1.41254 46 O 0.00000 0.00251 1.42777 47 Ru -0.00181 -0.00092 1.63366 48 Ru -0.00865 0.01500 -2.36835 49 Ru -0.01300 -0.05820 0.32880 50 Ru 0.01439 0.00294 -0.35103 51 Ru -0.00824 -0.01827 0.03409 52 Ru 0.10524 0.06355 0.10917 53 Ru -0.47697 0.39226 0.25951 54 Ru 0.76497 -0.25222 -0.42956 55 Ru -0.00133 -0.00074 1.63608 56 Ru 0.00350 -0.02539 -2.38165 57 Ru 0.00567 0.02925 0.28780 58 Ru 0.01555 -0.02583 -0.34976 59 Ru -0.00969 0.00838 0.06145 60 Ru 0.07515 -0.25962 0.10107 61 Ru 0.07976 -0.03250 0.19056 62 Ru -0.00180 0.00169 1.63629 63 Ru -0.00656 0.00953 -2.38532 64 Ru 0.03027 0.02643 0.39931 65 Ru 0.00940 0.02132 -0.34706 66 Ru 0.04913 0.01083 -0.01116 67 Ru 0.03363 0.14430 0.05334 68 Ru 0.06534 0.26285 0.03445 69 O 0.41917 0.42710 0.75325 70 O 0.64994 -0.87904 0.60013 71 O -0.92571 -0.31521 -1.32820 72 Ti -0.12851 -0.87570 -3.19979 73 Ti -0.10037 0.30094 1.03486 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O Ti O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192208 -0.001810 20.170544 ( 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 0.061227 0.026808 23.375594 ( 0.0000, 0.0000, 0.0000) 9 O 3.184013 0.026959 22.711295 ( 0.0000, 0.0000, 0.0000) 10 O 1.243438 1.554347 21.387170 ( 0.0000, 0.0000, 0.0000) 11 O 5.147687 1.553897 21.420761 ( 0.0000, 0.0000, 0.0000) 12 O 0.121447 0.003505 25.785397 ( 0.0000, 0.0000, 0.0000) 13 O 4.480617 1.543685 24.595745 ( 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 3.192638 3.110611 20.174904 ( 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 0.061389 3.081133 23.376332 ( 0.0000, 0.0000, 0.0000) 23 O 3.179950 3.080907 22.671301 ( 0.0000, 0.0000, 0.0000) 24 O 1.235939 4.663432 21.408857 ( 0.0000, 0.0000, 0.0000) 25 O 5.144590 4.651364 21.430698 ( 0.0000, 0.0000, 0.0000) 26 O 0.122130 3.105617 25.787387 ( 0.0000, 0.0000, 0.0000) 27 O 4.454350 4.670313 24.613258 ( 0.0000, 0.0000, 0.0000) 28 O 2.001967 4.716022 24.628495 ( 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 3.203576 6.217355 20.179349 ( 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 0.010950 6.218870 23.364526 ( 0.0000, 0.0000, 0.0000) 38 O 3.194090 6.217200 22.724709 ( 0.0000, 0.0000, 0.0000) 39 O 1.236695 7.771564 21.408828 ( 0.0000, 0.0000, 0.0000) 40 O 5.144013 7.783959 21.431413 ( 0.0000, 0.0000, 0.0000) 41 O 0.004373 6.215414 25.817608 ( 0.0000, 0.0000, 0.0000) 42 O 4.448739 7.783984 24.613314 ( 0.0000, 0.0000, 0.0000) 43 O 2.007790 7.730775 24.631239 ( 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 -0.000151 0.004815 21.425210 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184978 1.558045 21.437723 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.228937 0.031665 24.766635 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.052656 1.548705 24.726266 ( 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 -0.000190 3.103807 21.425525 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186421 4.659797 21.453958 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.031293 4.670858 24.680477 ( 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 -0.010318 6.217755 21.415537 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185168 7.770337 21.451616 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.031110 7.769787 24.676288 ( 0.0000, 0.0000, 0.0000) 69 O 2.906249 2.833002 26.418761 ( 0.0000, 0.0000, 0.0000) 70 O 2.912719 0.264176 26.410431 ( 0.0000, 0.0000, 0.0000) 71 O 1.970325 1.573203 24.581507 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.201277 6.195506 24.753120 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.240213 3.102475 24.781616 ( 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 06:31:04 -1.92 +inf -533.299448 3 1 iter: 2 06:32:08 -1.63 -2.20 -588.204823 36 1 iter: 3 06:33:11 -1.91 -1.29 -532.864415 35 1 iter: 4 06:34:15 -2.49 -2.34 -532.602178 3 1 iter: 5 06:35:19 -3.20 -2.68 -532.551053 3 1 iter: 6 06:36:23 -3.62 -2.92 -532.545553 3 1 iter: 7 06:37:27 -4.04 -3.00 -532.526091 3 1 iter: 8 06:38:31 -3.74 -3.04 -532.514497 3 1 iter: 9 06:39:34 -3.90 -3.04 -532.519627 3 1 iter: 10 06:40:38 -4.10 -3.34 -532.520021 3 1 iter: 11 06:41:42 -4.32 -3.27 -532.515408 3 1 iter: 12 06:42:45 -4.59 -3.38 -532.513815 3 1 iter: 13 06:43:49 -4.82 -3.60 -532.521326 3 1 iter: 14 06:44:53 -5.24 -3.39 -532.515530 2 1 iter: 15 06:45:57 -5.57 -3.76 -532.514453 2 1 iter: 16 06:47:01 -5.76 -3.80 -532.516022 2 1 iter: 17 06:48:05 -5.80 -3.74 -532.514617 2 1 iter: 18 06:49:08 -5.82 -3.99 -532.513770 2 1 iter: 19 06:50:12 -6.25 -4.00 -532.515189 2 1 iter: 20 06:51:16 -6.26 -4.11 -532.514874 2 1 iter: 21 06:52:19 -6.25 -4.13 -532.514177 2 1 iter: 22 06:53:23 -6.39 -4.12 -532.514839 2 1 iter: 23 06:54:27 -6.52 -4.25 -532.514989 2 1 iter: 24 06:55:32 -6.65 -4.26 -532.514348 2 1 iter: 25 06:56:36 -6.74 -4.38 -532.514655 2 1 iter: 26 06:57:40 -6.74 -4.42 -532.515105 2 1 iter: 27 06:58:44 -7.04 -4.18 -532.514600 2 1 iter: 28 06:59:48 -7.30 -4.55 -532.514601 2 1 iter: 29 07:00:52 -7.36 -4.60 -532.514775 2 1 iter: 30 07:01:55 -7.33 -4.51 -532.514397 2 1 iter: 31 07:02:59 -7.42 -4.66 -532.514339 2 1 Converged after 31 iterations. Dipole moment: (-79.957084, -60.545200, -0.306340) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.244124 Potential: -588.543994 External: +0.000000 XC: -394.707703 Entropy (-ST): -1.798817 Local: +24.392642 -------------------------- Free energy: -533.413748 Extrapolated: -532.514339 Dipole-layer corrected work functions: 5.683165, 6.612574 eV Fermi level: -6.14787 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.22474 0.45550 0 337 -6.17435 0.37721 0 338 -6.10287 0.25957 0 339 -6.06060 0.19647 1 336 -6.20337 0.42353 1 337 -6.16324 0.35891 1 338 -6.15062 0.33791 1 339 -6.10316 0.26004 No gap Forces in eV/Ang: 0 O -0.00202 0.00899 -0.32354 1 O 0.00674 0.01317 0.46186 2 O -0.45064 -0.00260 -0.65740 3 O 0.45249 -0.00310 -0.65913 4 O 0.00344 -0.05940 -0.02743 5 O -0.05153 -0.03648 0.38393 6 O -0.03741 -0.00966 -0.01436 7 O 0.03447 -0.00453 -0.03791 8 O -0.22989 -0.28793 -0.07554 9 O 0.04239 -0.18318 -0.18171 10 O -0.03671 -0.00507 -0.01268 11 O 0.00441 -0.01765 -0.02930 12 O -0.45624 -0.20444 0.09518 13 O 0.43411 -0.23468 0.11453 14 O -0.00189 -0.00274 -0.33422 15 O -0.00081 -0.00619 0.49513 16 O -0.45167 0.00390 -0.65947 17 O 0.45187 0.00296 -0.65916 18 O 0.01735 0.05485 0.11817 19 O -0.05388 0.02349 0.34762 20 O -0.03537 0.00086 -0.03099 21 O 0.03356 0.01065 -0.02646 22 O -0.24669 0.29123 -0.04050 23 O -0.05701 0.21531 -1.30869 24 O -0.00749 0.02607 0.00540 25 O 0.02424 0.03408 -0.04837 26 O -0.49433 0.20020 -0.04365 27 O 0.06090 0.94343 0.77632 28 O 0.04189 0.95112 0.49548 29 O 0.00002 -0.00660 -0.33093 30 O -0.00733 -0.00559 0.49421 31 O -0.45200 -0.00153 -0.66221 32 O 0.45295 0.00023 -0.66358 33 O -0.01503 -0.00416 -0.07889 34 O -0.06226 0.01529 0.34132 35 O -0.02427 0.00458 -0.04360 36 O 0.02634 -0.00787 -0.04748 37 O -0.04144 0.02231 -0.02332 38 O 0.05406 -0.04661 0.46939 39 O 0.02679 -0.02752 0.00352 40 O -0.01477 -0.02677 -0.02740 41 O 0.05066 -0.01948 0.01308 42 O -0.08255 -0.08610 0.74824 43 O 0.17766 -0.44056 0.49644 44 O 0.00508 -0.00498 1.41887 45 O 0.00056 0.00346 1.41048 46 O 0.00012 0.00210 1.42666 47 Ru -0.00173 -0.00125 1.63371 48 Ru -0.00861 0.01703 -2.37368 49 Ru -0.01395 -0.06716 0.32756 50 Ru 0.01444 0.00485 -0.35195 51 Ru -0.01621 -0.03385 -0.00310 52 Ru 0.08471 -0.04878 -0.02609 53 Ru -0.28318 0.13500 0.26659 54 Ru 0.44226 -0.20356 -0.35436 55 Ru -0.00123 -0.00052 1.63587 56 Ru 0.00323 -0.02867 -2.38707 57 Ru 0.00387 0.03588 0.28481 58 Ru 0.01531 -0.02585 -0.34980 59 Ru -0.01451 0.02013 0.04067 60 Ru 0.06144 -0.13776 -0.06354 61 Ru 0.04187 0.01637 0.26150 62 Ru -0.00184 0.00165 1.63750 63 Ru -0.00651 0.01034 -2.39127 64 Ru 0.02918 0.02840 0.40922 65 Ru 0.00989 0.01962 -0.34765 66 Ru 0.03699 0.01429 -0.01342 67 Ru 0.03780 0.14058 -0.03104 68 Ru 0.02857 0.12698 0.12752 69 O 0.45769 0.46432 0.64811 70 O 0.59959 -0.81122 0.52822 71 O -0.54432 -0.18819 -1.20957 72 Ti -0.00748 -0.70258 -2.88811 73 Ti -0.08478 0.13790 0.96112 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O Ti O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192254 -0.002618 20.170158 ( 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 0.058133 0.022926 23.374581 ( 0.0000, 0.0000, 0.0000) 9 O 3.184588 0.024490 22.708846 ( 0.0000, 0.0000, 0.0000) 10 O 1.242935 1.554277 21.386994 ( 0.0000, 0.0000, 0.0000) 11 O 5.147752 1.553657 21.420360 ( 0.0000, 0.0000, 0.0000) 12 O 0.115279 0.000755 25.786676 ( 0.0000, 0.0000, 0.0000) 13 O 4.486526 1.540495 24.597282 ( 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 3.192873 3.111347 20.176488 ( 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 0.058068 3.085056 23.375794 ( 0.0000, 0.0000, 0.0000) 23 O 3.179186 3.083834 22.653608 ( 0.0000, 0.0000, 0.0000) 24 O 1.235835 4.663787 21.408925 ( 0.0000, 0.0000, 0.0000) 25 O 5.144918 4.651826 21.430041 ( 0.0000, 0.0000, 0.0000) 26 O 0.115444 3.108317 25.786792 ( 0.0000, 0.0000, 0.0000) 27 O 4.455169 4.683094 24.623705 ( 0.0000, 0.0000, 0.0000) 28 O 2.002494 4.728863 24.635167 ( 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 3.203373 6.217308 20.178271 ( 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 0.010390 6.219166 23.364220 ( 0.0000, 0.0000, 0.0000) 38 O 3.194819 6.216581 22.730987 ( 0.0000, 0.0000, 0.0000) 39 O 1.237057 7.771192 21.408872 ( 0.0000, 0.0000, 0.0000) 40 O 5.143811 7.783596 21.431040 ( 0.0000, 0.0000, 0.0000) 41 O 0.005053 6.215147 25.817815 ( 0.0000, 0.0000, 0.0000) 42 O 4.447648 7.782803 24.623380 ( 0.0000, 0.0000, 0.0000) 43 O 2.010173 7.724857 24.637909 ( 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 -0.000365 0.004361 21.425178 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186116 1.557425 21.437406 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.225104 0.033534 24.770234 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.058600 1.545968 24.721489 ( 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 -0.000383 3.104077 21.426084 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187247 4.657911 21.453117 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.031860 4.671043 24.683979 ( 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 -0.009817 6.217947 21.415358 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185675 7.772229 21.451204 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.031505 7.771543 24.677988 ( 0.0000, 0.0000, 0.0000) 69 O 2.912402 2.839275 26.427763 ( 0.0000, 0.0000, 0.0000) 70 O 2.920806 0.253216 26.417580 ( 0.0000, 0.0000, 0.0000) 71 O 1.962918 1.570630 24.565159 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.201167 6.186047 24.714255 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.239099 3.104393 24.794390 ( 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 07:05:15 -1.96 +inf -534.600218 3 1 iter: 2 07:06:19 -1.27 -2.00 -652.350820 35 1 iter: 3 07:07:23 -1.58 -1.13 -534.076032 36 1 iter: 4 07:08:27 -2.21 -2.04 -532.834218 3 1 iter: 5 07:09:31 -2.71 -2.76 -532.843456 3 1 iter: 6 07:10:35 -3.35 -2.86 -532.813390 3 1 iter: 7 07:11:38 -3.83 -2.96 -532.797802 3 1 iter: 8 07:12:42 -3.71 -3.14 -532.803313 3 1 iter: 9 07:13:46 -4.03 -2.74 -532.794531 3 1 iter: 10 07:14:50 -3.97 -3.12 -532.799049 2 1 iter: 11 07:15:54 -4.13 -3.03 -532.780112 3 1 iter: 12 07:16:58 -4.42 -3.36 -532.784986 2 1 iter: 13 07:18:03 -4.57 -3.37 -532.785570 2 1 iter: 14 07:19:07 -4.87 -3.48 -532.784721 3 1 iter: 15 07:20:11 -5.04 -3.36 -532.778863 2 1 iter: 16 07:21:16 -5.58 -3.66 -532.781609 2 1 iter: 17 07:22:20 -5.78 -3.81 -532.779857 2 1 iter: 18 07:23:24 -5.93 -4.09 -532.779107 2 1 iter: 19 07:24:28 -6.32 -3.91 -532.780000 2 1 iter: 20 07:25:32 -6.54 -4.08 -532.779860 2 1 iter: 21 07:26:37 -6.77 -4.24 -532.779785 2 1 iter: 22 07:27:40 -6.63 -4.27 -532.780214 2 1 iter: 23 07:28:44 -6.60 -4.45 -532.780895 2 1 iter: 24 07:29:49 -7.03 -4.09 -532.779923 2 1 iter: 25 07:30:53 -7.18 -4.60 -532.780379 2 1 iter: 26 07:31:57 -7.35 -4.50 -532.780249 2 1 iter: 27 07:33:01 -7.44 -4.46 -532.780405 2 1 Converged after 27 iterations. Dipole moment: (-79.779284, -60.155877, -0.322845) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.662649 Potential: -589.888237 External: +0.000000 XC: -395.054863 Entropy (-ST): -1.798084 Local: +24.399089 -------------------------- Free energy: -533.679447 Extrapolated: -532.780405 Dipole-layer corrected work functions: 5.682070, 6.661554 eV Fermi level: -6.17181 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24855 0.45530 0 337 -6.19353 0.36939 0 338 -6.12872 0.26260 0 339 -6.08578 0.19818 1 336 -6.22854 0.42542 1 337 -6.18317 0.35224 1 338 -6.17379 0.33662 1 339 -6.12732 0.26038 No gap Forces in eV/Ang: 0 O -0.00205 0.01072 -0.32295 1 O 0.00669 0.01505 0.46572 2 O -0.45060 -0.00294 -0.65672 3 O 0.45233 -0.00341 -0.65849 4 O 0.00633 -0.05886 -0.03231 5 O -0.04972 -0.03826 0.38115 6 O -0.03844 -0.00916 -0.00992 7 O 0.03615 -0.00391 -0.03325 8 O -0.19948 -0.28905 -0.06819 9 O 0.03844 -0.16246 -0.11844 10 O -0.04245 -0.00957 -0.00189 11 O 0.02489 -0.01818 -0.02648 12 O -0.42860 -0.16244 0.08809 13 O 0.25001 -0.14272 0.09336 14 O -0.00199 -0.00489 -0.33317 15 O -0.00059 -0.00702 0.50044 16 O -0.45119 0.00474 -0.65911 17 O 0.45130 0.00399 -0.65892 18 O 0.01895 0.03883 0.09291 19 O -0.05154 0.02338 0.34641 20 O -0.03516 0.00190 -0.03073 21 O 0.03360 0.01080 -0.02655 22 O -0.22264 0.29908 -0.02631 23 O -0.03150 0.20199 -0.98387 24 O -0.00829 0.03305 0.00485 25 O 0.03326 0.03811 -0.04604 26 O -0.48335 0.15182 -0.10375 27 O 0.07638 0.67919 0.69172 28 O -0.07132 0.62580 0.44419 29 O -0.00012 -0.00630 -0.33063 30 O -0.00695 -0.00619 0.49045 31 O -0.45171 -0.00198 -0.66247 32 O 0.45242 -0.00037 -0.66381 33 O -0.00956 0.00297 -0.07388 34 O -0.05964 0.01666 0.34134 35 O -0.02231 0.00291 -0.04607 36 O 0.02426 -0.00923 -0.05005 37 O -0.03639 0.01120 -0.01720 38 O 0.05004 -0.05955 0.27408 39 O 0.03121 -0.02983 0.00548 40 O -0.01665 -0.03087 -0.02838 41 O 0.04333 0.00164 -0.00776 42 O -0.05123 0.05129 0.64922 43 O 0.08249 -0.25740 0.43969 44 O 0.00517 -0.00524 1.42432 45 O 0.00059 0.00382 1.41480 46 O 0.00018 0.00210 1.43210 47 Ru -0.00167 -0.00150 1.63383 48 Ru -0.00846 0.01834 -2.36837 49 Ru -0.01466 -0.07523 0.32136 50 Ru 0.01450 0.00701 -0.35070 51 Ru -0.01689 -0.04399 -0.01945 52 Ru 0.06389 -0.11081 -0.09723 53 Ru -0.16100 -0.02461 0.27970 54 Ru 0.19858 -0.16434 -0.27130 55 Ru -0.00115 -0.00080 1.63568 56 Ru 0.00307 -0.03159 -2.38075 57 Ru 0.00243 0.04087 0.28366 58 Ru 0.01497 -0.02643 -0.34775 59 Ru -0.01416 0.02674 0.03450 60 Ru 0.04909 -0.05491 -0.18065 61 Ru 0.02032 0.03385 0.29946 62 Ru -0.00181 0.00199 1.63844 63 Ru -0.00641 0.01158 -2.38726 64 Ru 0.02808 0.03174 0.41322 65 Ru 0.01024 0.01821 -0.34676 66 Ru 0.02855 0.01746 -0.00803 67 Ru 0.03811 0.13542 -0.09125 68 Ru 0.01412 0.05479 0.19209 69 O 0.44951 0.47422 0.55807 70 O 0.51338 -0.71305 0.45251 71 O -0.19875 -0.12739 -1.03471 72 Ti 0.07815 -0.41212 -2.57698 73 Ti -0.09956 0.03746 0.88573 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O Ti O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192343 -0.003527 20.169615 ( 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 0.055023 0.018541 23.373536 ( 0.0000, 0.0000, 0.0000) 9 O 3.185202 0.021986 22.706878 ( 0.0000, 0.0000, 0.0000) 10 O 1.242286 1.554140 21.386912 ( 0.0000, 0.0000, 0.0000) 11 O 5.148082 1.553379 21.419931 ( 0.0000, 0.0000, 0.0000) 12 O 0.108706 -0.001758 25.788033 ( 0.0000, 0.0000, 0.0000) 13 O 4.490975 1.537927 24.598727 ( 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 3.193163 3.111954 20.177898 ( 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 0.054631 3.089561 23.375381 ( 0.0000, 0.0000, 0.0000) 23 O 3.178650 3.086879 22.637669 ( 0.0000, 0.0000, 0.0000) 24 O 1.235705 4.664272 21.408974 ( 0.0000, 0.0000, 0.0000) 25 O 5.145389 4.652399 21.429316 ( 0.0000, 0.0000, 0.0000) 26 O 0.108053 3.110727 25.785404 ( 0.0000, 0.0000, 0.0000) 27 O 4.456428 4.693968 24.634321 ( 0.0000, 0.0000, 0.0000) 28 O 2.001559 4.739087 24.642018 ( 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 3.203213 6.217363 20.177085 ( 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 0.009814 6.219354 23.363972 ( 0.0000, 0.0000, 0.0000) 38 O 3.195588 6.215775 22.735309 ( 0.0000, 0.0000, 0.0000) 39 O 1.237520 7.770749 21.408935 ( 0.0000, 0.0000, 0.0000) 40 O 5.143553 7.783138 21.430600 ( 0.0000, 0.0000, 0.0000) 41 O 0.005709 6.215098 25.817930 ( 0.0000, 0.0000, 0.0000) 42 O 4.446923 7.783045 24.633292 ( 0.0000, 0.0000, 0.0000) 43 O 2.011707 7.720317 24.644669 ( 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 -0.000588 0.003742 21.424997 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187119 1.556121 21.436352 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222171 0.033907 24.774439 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.062333 1.543391 24.717209 ( 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 -0.000577 3.104448 21.426681 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188015 4.656716 21.450836 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.032265 4.671349 24.688262 ( 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 -0.009351 6.218200 21.415246 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186233 7.774273 21.450052 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.031828 7.772802 24.680607 ( 0.0000, 0.0000, 0.0000) 69 O 2.919048 2.846369 26.437108 ( 0.0000, 0.0000, 0.0000) 70 O 2.928687 0.242228 26.424653 ( 0.0000, 0.0000, 0.0000) 71 O 1.958794 1.568322 24.549145 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.202029 6.179394 24.674821 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.237644 3.105501 24.807456 ( 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 07:35:18 -1.99 +inf -533.042477 3 1 iter: 2 07:36:22 -2.71 -2.73 -534.552846 3 1 iter: 3 07:37:26 -3.09 -2.03 -533.042968 3 1 iter: 4 07:38:30 -3.56 -2.67 -533.041151 3 1 iter: 5 07:39:34 -4.10 -2.91 -533.016877 3 1 iter: 6 07:40:37 -4.15 -3.03 -533.000153 2 1 iter: 7 07:41:41 -4.28 -3.25 -532.997347 3 1 iter: 8 07:42:45 -4.40 -3.14 -533.002765 2 1 iter: 9 07:43:49 -4.47 -3.29 -532.996994 2 1 iter: 10 07:44:53 -4.59 -3.24 -532.996628 2 1 iter: 11 07:45:57 -4.75 -3.37 -532.998292 2 1 iter: 12 07:47:02 -5.05 -3.67 -532.999537 2 1 iter: 13 07:48:06 -5.52 -3.78 -532.996617 3 1 iter: 14 07:49:09 -5.59 -3.66 -532.999081 2 1 iter: 15 07:50:14 -5.60 -3.96 -533.002244 2 1 iter: 16 07:51:18 -6.02 -3.59 -532.998807 2 1 iter: 17 07:52:22 -6.07 -3.95 -532.998895 2 1 iter: 18 07:53:26 -5.89 -4.11 -532.999774 2 1 iter: 19 07:54:30 -5.96 -4.12 -532.999504 2 1 iter: 20 07:55:34 -6.24 -3.96 -532.999288 2 1 iter: 21 07:56:37 -6.39 -4.32 -532.999767 2 1 iter: 22 07:57:41 -6.51 -4.16 -532.999180 2 1 iter: 23 07:58:45 -6.72 -4.40 -532.998596 2 1 iter: 24 07:59:49 -7.14 -4.56 -532.999213 2 1 iter: 25 08:00:54 -7.42 -4.54 -532.999000 2 1 Converged after 25 iterations. Dipole moment: (-79.440277, -59.613654, -0.337105) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.345880 Potential: -591.425421 External: +0.000000 XC: -395.426044 Entropy (-ST): -1.798237 Local: +24.405703 -------------------------- Free energy: -533.898118 Extrapolated: -532.999000 Dipole-layer corrected work functions: 5.682167, 6.704914 eV Fermi level: -6.19354 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26924 0.45380 0 337 -6.21151 0.36319 0 338 -6.15236 0.26565 0 339 -6.10870 0.19985 1 336 -6.25203 0.42814 1 337 -6.20318 0.34938 1 338 -6.19317 0.33271 1 339 -6.15035 0.26245 No gap Forces in eV/Ang: 0 O -0.00201 0.01209 -0.32220 1 O 0.00661 0.01625 0.47246 2 O -0.45085 -0.00316 -0.65599 3 O 0.45244 -0.00358 -0.65777 4 O 0.00947 -0.06387 -0.04007 5 O -0.04790 -0.04038 0.37879 6 O -0.03997 -0.00866 -0.00631 7 O 0.03816 -0.00333 -0.02913 8 O -0.18231 -0.29687 -0.05654 9 O 0.04304 -0.15356 -0.08223 10 O -0.04827 -0.01331 0.00663 11 O 0.03912 -0.01916 -0.02446 12 O -0.37473 -0.11959 0.08808 13 O 0.09875 -0.09399 0.08003 14 O -0.00200 -0.00679 -0.33190 15 O -0.00046 -0.00725 0.50732 16 O -0.45104 0.00556 -0.65860 17 O 0.45106 0.00496 -0.65849 18 O 0.02155 0.02959 0.06584 19 O -0.04921 0.02336 0.34509 20 O -0.03575 0.00309 -0.03083 21 O 0.03438 0.01118 -0.02681 22 O -0.21170 0.31226 -0.01455 23 O -0.00997 0.21182 -0.81584 24 O -0.01072 0.04002 0.00038 25 O 0.03977 0.04200 -0.04822 26 O -0.43312 0.10758 -0.12548 27 O 0.08746 0.49526 0.64923 28 O -0.13651 0.35811 0.38120 29 O -0.00016 -0.00599 -0.33012 30 O -0.00660 -0.00719 0.48741 31 O -0.45161 -0.00251 -0.66249 32 O 0.45215 -0.00103 -0.66380 33 O -0.00457 0.01144 -0.08130 34 O -0.05696 0.01831 0.34248 35 O -0.02079 0.00096 -0.04907 36 O 0.02262 -0.01085 -0.05302 37 O -0.03438 0.00201 -0.00568 38 O 0.04823 -0.06448 0.09714 39 O 0.03432 -0.03305 0.00546 40 O -0.01909 -0.03478 -0.03111 41 O 0.03688 0.01422 -0.02013 42 O -0.01924 0.13523 0.59497 43 O -0.01175 -0.10425 0.40582 44 O 0.00516 -0.00548 1.42369 45 O 0.00058 0.00449 1.41313 46 O 0.00021 0.00181 1.43125 47 Ru -0.00162 -0.00177 1.63480 48 Ru -0.00819 0.01981 -2.36653 49 Ru -0.01523 -0.08234 0.30712 50 Ru 0.01463 0.00977 -0.35146 51 Ru -0.01630 -0.05136 -0.02751 52 Ru 0.04449 -0.12709 -0.13010 53 Ru -0.06234 -0.13113 0.27742 54 Ru 0.02066 -0.13744 -0.23544 55 Ru -0.00109 -0.00080 1.63623 56 Ru 0.00301 -0.03408 -2.37763 57 Ru 0.00145 0.04500 0.27640 58 Ru 0.01448 -0.02686 -0.34778 59 Ru -0.01298 0.03321 0.03214 60 Ru 0.03881 -0.04187 -0.27511 61 Ru 0.00104 0.04785 0.30857 62 Ru -0.00176 0.00203 1.64024 63 Ru -0.00623 0.01239 -2.38662 64 Ru 0.02693 0.03530 0.40859 65 Ru 0.01049 0.01604 -0.34854 66 Ru 0.02103 0.01836 -0.00012 67 Ru 0.03666 0.15259 -0.14895 68 Ru 0.00342 0.01303 0.21726 69 O 0.40495 0.44446 0.46462 70 O 0.47372 -0.62037 0.37314 71 O -0.01033 -0.09530 -0.88371 72 Ti 0.15579 -0.25179 -2.19450 73 Ti -0.11950 -0.00509 0.83101 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O TiO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.192488 -0.004648 20.168856 ( 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 0.051665 0.013396 23.372508 ( 0.0000, 0.0000, 0.0000) 9 O 3.185994 0.019226 22.705066 ( 0.0000, 0.0000, 0.0000) 10 O 1.241457 1.553934 21.386922 ( 0.0000, 0.0000, 0.0000) 11 O 5.148641 1.553045 21.419460 ( 0.0000, 0.0000, 0.0000) 12 O 0.101981 -0.004018 25.789605 ( 0.0000, 0.0000, 0.0000) 13 O 4.494117 1.535502 24.600205 ( 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 3.193534 3.112524 20.179109 ( 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 0.050817 3.094906 23.375069 ( 0.0000, 0.0000, 0.0000) 23 O 3.178324 3.090502 22.621359 ( 0.0000, 0.0000, 0.0000) 24 O 1.235519 4.664923 21.408951 ( 0.0000, 0.0000, 0.0000) 25 O 5.146007 4.653108 21.428441 ( 0.0000, 0.0000, 0.0000) 26 O 0.100352 3.112878 25.783611 ( 0.0000, 0.0000, 0.0000) 27 O 4.458090 4.703949 24.645937 ( 0.0000, 0.0000, 0.0000) 28 O 1.999635 4.747163 24.648970 ( 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 3.203096 6.217553 20.175584 ( 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 0.009172 6.219444 23.363869 ( 0.0000, 0.0000, 0.0000) 38 O 3.196447 6.214828 22.737717 ( 0.0000, 0.0000, 0.0000) 39 O 1.238090 7.770198 21.408997 ( 0.0000, 0.0000, 0.0000) 40 O 5.143219 7.782562 21.430051 ( 0.0000, 0.0000, 0.0000) 41 O 0.006363 6.215189 25.817985 ( 0.0000, 0.0000, 0.0000) 42 O 4.446590 7.784289 24.643896 ( 0.0000, 0.0000, 0.0000) 43 O 2.012199 7.717061 24.651974 ( 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 -0.000820 0.002947 21.424727 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187998 1.554582 21.434869 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220040 0.033119 24.779189 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.064354 1.540789 24.712736 ( 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 -0.000773 3.104954 21.427363 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188755 4.655332 21.447045 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.032488 4.671822 24.693166 ( 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 -0.008916 6.218497 21.415243 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186840 7.776880 21.447980 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.032091 7.773830 24.683821 ( 0.0000, 0.0000, 0.0000) 69 O 2.925886 2.853959 26.446688 ( 0.0000, 0.0000, 0.0000) 70 O 2.937186 0.230968 26.431644 ( 0.0000, 0.0000, 0.0000) 71 O 1.956288 1.565970 24.532932 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.204016 6.173904 24.635250 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.235684 3.106406 24.821526 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:03:10 -1.98 +inf -533.356412 3 1 iter: 2 08:04:14 -2.31 -2.56 -542.125250 4 1 iter: 3 08:05:18 -2.59 -1.63 -533.381852 4 1 iter: 4 08:06:22 -3.09 -2.42 -533.228870 3 1 iter: 5 08:07:26 -3.76 -2.73 -533.200711 3 1 iter: 6 08:08:30 -4.11 -3.09 -533.191079 3 1 iter: 7 08:09:34 -4.28 -3.17 -533.184440 3 1 iter: 8 08:10:37 -4.67 -2.98 -533.182553 2 1 iter: 9 08:11:41 -4.67 -3.26 -533.182254 3 1 iter: 10 08:12:44 -4.56 -3.46 -533.185645 3 1 iter: 11 08:13:48 -4.60 -3.49 -533.183446 3 1 iter: 12 08:14:52 -4.98 -3.70 -533.186550 2 1 iter: 13 08:15:55 -5.24 -3.53 -533.179535 2 1 iter: 14 08:16:58 -5.34 -3.34 -533.183297 2 1 iter: 15 08:18:02 -5.64 -4.01 -533.184076 2 1 iter: 16 08:19:06 -6.05 -3.82 -533.183056 2 1 iter: 17 08:20:10 -6.26 -4.04 -533.182420 2 1 iter: 18 08:21:14 -6.32 -4.07 -533.184122 2 1 iter: 19 08:22:17 -6.16 -3.98 -533.183551 2 1 iter: 20 08:23:21 -6.05 -4.11 -533.183044 2 1 iter: 21 08:24:24 -6.33 -4.50 -533.183368 2 1 iter: 22 08:25:28 -6.86 -4.29 -533.183001 2 1 iter: 23 08:26:31 -7.10 -4.55 -533.182729 2 1 iter: 24 08:27:34 -7.55 -4.55 -533.183113 2 1 Converged after 24 iterations. Dipole moment: (-78.940831, -58.887182, -0.349764) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +432.154300 Potential: -593.022187 External: +0.000000 XC: -395.824292 Entropy (-ST): -1.797207 Local: +24.407670 -------------------------- Free energy: -534.081716 Extrapolated: -533.183113 Dipole-layer corrected work functions: 5.682599, 6.743753 eV Fermi level: -6.21318 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.28771 0.45210 0 337 -6.22671 0.35586 0 338 -6.17452 0.26970 0 339 -6.12981 0.20191 1 336 -6.27351 0.43095 1 337 -6.22194 0.34793 1 338 -6.20984 0.32778 1 339 -6.17217 0.26593 No gap Forces in eV/Ang: 0 O -0.00197 0.01352 -0.32253 1 O 0.00644 0.01717 0.47762 2 O -0.45151 -0.00349 -0.65631 3 O 0.45295 -0.00387 -0.65809 4 O 0.01324 -0.06116 -0.05491 5 O -0.04609 -0.04300 0.37498 6 O -0.04092 -0.00829 -0.00296 7 O 0.03955 -0.00286 -0.02508 8 O -0.17498 -0.30956 -0.05529 9 O 0.05165 -0.14262 -0.04732 10 O -0.05192 -0.01667 0.01616 11 O 0.05148 -0.01972 -0.02162 12 O -0.29517 -0.06618 0.09427 13 O -0.02103 -0.06068 0.07297 14 O -0.00204 -0.00874 -0.33159 15 O -0.00047 -0.00772 0.51154 16 O -0.45134 0.00619 -0.65911 17 O 0.45126 0.00571 -0.65910 18 O 0.02325 0.01250 0.02061 19 O -0.04677 0.02330 0.34370 20 O -0.03597 0.00427 -0.03126 21 O 0.03474 0.01154 -0.02729 22 O -0.20850 0.32867 -0.01415 23 O 0.01019 0.17684 -0.56041 24 O -0.01181 0.04514 -0.00687 25 O 0.04454 0.04572 -0.05303 26 O -0.34892 0.04803 -0.11313 27 O 0.06946 0.33946 0.59405 28 O -0.17359 0.18770 0.33268 29 O -0.00025 -0.00573 -0.33025 30 O -0.00634 -0.00819 0.48130 31 O -0.45194 -0.00272 -0.66357 32 O 0.45231 -0.00136 -0.66484 33 O -0.00049 0.02033 -0.08857 34 O -0.05432 0.02065 0.34343 35 O -0.01879 -0.00099 -0.05252 36 O 0.02048 -0.01247 -0.05635 37 O -0.03383 -0.00495 0.01070 38 O 0.04951 -0.06352 -0.16186 39 O 0.03647 -0.03445 0.00388 40 O -0.02007 -0.03776 -0.03554 41 O 0.02878 0.02670 -0.01782 42 O -0.01302 0.17462 0.55918 43 O -0.07841 0.02712 0.34779 44 O 0.00510 -0.00544 1.42342 45 O 0.00051 0.00453 1.41160 46 O 0.00021 0.00183 1.43087 47 Ru -0.00158 -0.00172 1.63454 48 Ru -0.00778 0.02125 -2.36991 49 Ru -0.01542 -0.08838 0.28647 50 Ru 0.01467 0.01253 -0.35251 51 Ru -0.01426 -0.05641 -0.02969 52 Ru 0.02735 -0.13654 -0.14775 53 Ru 0.00108 -0.19711 0.26320 54 Ru -0.10201 -0.11329 -0.19003 55 Ru -0.00103 -0.00139 1.63550 56 Ru 0.00303 -0.03676 -2.37797 57 Ru 0.00098 0.04714 0.26361 58 Ru 0.01386 -0.02756 -0.34815 59 Ru -0.01113 0.03701 0.03240 60 Ru 0.02962 -0.02861 -0.35615 61 Ru -0.00575 0.05188 0.30645 62 Ru -0.00167 0.00232 1.64061 63 Ru -0.00597 0.01362 -2.39010 64 Ru 0.02592 0.04051 0.39641 65 Ru 0.01064 0.01406 -0.35090 66 Ru 0.01506 0.01929 0.01056 67 Ru 0.03352 0.16394 -0.19894 68 Ru 0.00405 -0.00833 0.23358 69 O 0.39294 0.41700 0.45734 70 O 0.44063 -0.52138 0.32876 71 O 0.16235 -0.06814 -0.72340 72 Ti 0.16884 -0.10034 -1.71735 73 Ti -0.13990 -0.02733 0.76353 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O TiO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.192719 -0.005936 20.167706 ( 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 0.047736 0.007065 23.371287 ( 0.0000, 0.0000, 0.0000) 9 O 3.187087 0.016094 22.703385 ( 0.0000, 0.0000, 0.0000) 10 O 1.240419 1.553639 21.387068 ( 0.0000, 0.0000, 0.0000) 11 O 5.149477 1.552638 21.418938 ( 0.0000, 0.0000, 0.0000) 12 O 0.095242 -0.005883 25.791591 ( 0.0000, 0.0000, 0.0000) 13 O 4.496208 1.532988 24.601878 ( 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 3.194002 3.112940 20.179833 ( 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 0.046291 3.101524 23.374683 ( 0.0000, 0.0000, 0.0000) 23 O 3.178228 3.094216 22.605655 ( 0.0000, 0.0000, 0.0000) 24 O 1.235281 4.665769 21.408801 ( 0.0000, 0.0000, 0.0000) 25 O 5.146804 4.654007 21.427314 ( 0.0000, 0.0000, 0.0000) 26 O 0.092543 3.114529 25.781783 ( 0.0000, 0.0000, 0.0000) 27 O 4.459788 4.713611 24.658962 ( 0.0000, 0.0000, 0.0000) 28 O 1.996884 4.754459 24.656537 ( 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 3.203015 6.217918 20.173666 ( 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 0.008406 6.219453 23.364008 ( 0.0000, 0.0000, 0.0000) 38 O 3.197497 6.213749 22.736550 ( 0.0000, 0.0000, 0.0000) 39 O 1.238796 7.769525 21.409040 ( 0.0000, 0.0000, 0.0000) 40 O 5.142808 7.781834 21.429326 ( 0.0000, 0.0000, 0.0000) 41 O 0.007016 6.215468 25.818159 ( 0.0000, 0.0000, 0.0000) 42 O 4.446268 7.786160 24.656034 ( 0.0000, 0.0000, 0.0000) 43 O 2.011867 7.714991 24.659793 ( 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 -0.001056 0.001939 21.424411 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188792 1.552724 21.432971 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218303 0.031419 24.784590 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.065166 1.538030 24.708055 ( 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 -0.000973 3.105602 21.428198 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189503 4.653764 21.441423 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.032689 4.672392 24.698881 ( 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 -0.008480 6.218860 21.415410 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187507 7.780164 21.444811 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.032454 7.774861 24.687795 ( 0.0000, 0.0000, 0.0000) 69 O 2.933813 2.862512 26.458185 ( 0.0000, 0.0000, 0.0000) 70 O 2.946845 0.219071 26.439356 ( 0.0000, 0.0000, 0.0000) 71 O 1.955605 1.563480 24.516055 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.206421 6.169527 24.595563 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.233030 3.107317 24.837213 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:29:51 -1.94 +inf -533.526602 3 1 iter: 2 08:30:55 -2.21 -2.51 -546.845921 4 1 iter: 3 08:31:58 -2.50 -1.55 -533.387378 4 1 iter: 4 08:33:02 -3.03 -2.72 -533.375008 3 1 iter: 5 08:34:06 -3.70 -2.88 -533.356325 3 1 iter: 6 08:35:10 -4.10 -3.06 -533.343082 3 1 iter: 7 08:36:14 -4.29 -3.29 -533.339283 3 1 iter: 8 08:37:18 -4.63 -3.07 -533.347797 2 1 iter: 9 08:38:22 -4.63 -3.24 -533.337302 3 1 iter: 10 08:39:25 -4.55 -3.25 -533.340926 2 1 iter: 11 08:40:29 -4.78 -3.44 -533.338483 3 1 iter: 12 08:41:33 -4.96 -3.52 -533.341416 3 1 iter: 13 08:42:37 -5.33 -3.76 -533.339158 2 1 iter: 14 08:43:40 -5.39 -3.76 -533.344521 2 1 iter: 15 08:44:44 -5.69 -3.55 -533.339414 2 1 iter: 16 08:45:48 -5.89 -3.85 -533.341132 2 1 iter: 17 08:46:52 -6.09 -4.01 -533.340776 2 1 iter: 18 08:47:55 -6.10 -3.87 -533.340496 2 1 iter: 19 08:48:59 -6.05 -4.14 -533.340243 2 1 iter: 20 08:50:02 -6.22 -4.25 -533.341219 2 1 iter: 21 08:51:06 -6.31 -4.11 -533.339493 2 1 iter: 22 08:52:09 -6.51 -4.16 -533.340501 2 1 iter: 23 08:53:13 -6.68 -4.45 -533.340376 2 1 iter: 24 08:54:16 -6.87 -4.29 -533.340066 2 1 iter: 25 08:55:20 -7.11 -4.51 -533.340287 2 1 iter: 26 08:56:23 -7.24 -4.63 -533.340246 2 1 iter: 27 08:57:27 -7.37 -4.86 -533.339751 2 1 iter: 28 08:58:31 -7.57 -4.61 -533.340206 2 1 Converged after 28 iterations. Dipole moment: (-78.287418, -57.957113, -0.361967) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +433.956848 Potential: -594.591812 External: +0.000000 XC: -396.210908 Entropy (-ST): -1.796146 Local: +24.403739 -------------------------- Free energy: -534.238279 Extrapolated: -533.340206 Dipole-layer corrected work functions: 5.682666, 6.780843 eV Fermi level: -6.23175 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.30516 0.45046 0 337 -6.24098 0.34869 0 338 -6.19554 0.27363 0 339 -6.14959 0.20360 1 336 -6.29390 0.43370 1 337 -6.24014 0.34731 1 338 -6.22600 0.32374 1 339 -6.19376 0.27076 No gap Forces in eV/Ang: 0 O -0.00192 0.01462 -0.32291 1 O 0.00614 0.01715 0.48251 2 O -0.45151 -0.00386 -0.65610 3 O 0.45280 -0.00418 -0.65785 4 O 0.01757 -0.04798 -0.07361 5 O -0.04396 -0.04545 0.37137 6 O -0.04116 -0.00807 0.00038 7 O 0.04017 -0.00264 -0.02081 8 O -0.15088 -0.28464 -0.04797 9 O 0.06107 -0.12700 -0.01707 10 O -0.05090 -0.01824 0.02712 11 O 0.05967 -0.01876 -0.01799 12 O -0.20656 -0.01406 0.10871 13 O -0.11867 -0.02962 0.06740 14 O -0.00206 -0.01051 -0.33101 15 O -0.00061 -0.00761 0.51476 16 O -0.45112 0.00681 -0.65898 17 O 0.45094 0.00645 -0.65906 18 O 0.02240 -0.01131 -0.02883 19 O -0.04395 0.02289 0.34356 20 O -0.03641 0.00570 -0.03049 21 O 0.03531 0.01220 -0.02651 22 O -0.18450 0.30623 -0.01248 23 O 0.02592 0.14770 -0.32893 24 O -0.01015 0.04591 -0.01695 25 O 0.04572 0.04767 -0.06083 26 O -0.27008 -0.00400 -0.11599 27 O 0.04166 0.17452 0.48302 28 O -0.17567 0.02749 0.23594 29 O -0.00036 -0.00540 -0.33025 30 O -0.00611 -0.00938 0.47317 31 O -0.45171 -0.00288 -0.66394 32 O 0.45194 -0.00164 -0.66518 33 O 0.00096 0.02811 -0.09711 34 O -0.05163 0.02340 0.34511 35 O -0.01654 -0.00314 -0.05524 36 O 0.01804 -0.01422 -0.05880 37 O -0.03310 -0.01165 0.03210 38 O 0.04748 -0.05336 -0.47449 39 O 0.03715 -0.03322 -0.00075 40 O -0.01854 -0.03879 -0.04225 41 O 0.02041 0.03591 -0.00748 42 O -0.02414 0.14293 0.46373 43 O -0.10873 0.11132 0.26591 44 O 0.00497 -0.00560 1.42421 45 O 0.00040 0.00468 1.41097 46 O 0.00019 0.00196 1.43124 47 Ru -0.00153 -0.00197 1.63507 48 Ru -0.00726 0.02277 -2.37177 49 Ru -0.01518 -0.09385 0.26004 50 Ru 0.01458 0.01593 -0.35357 51 Ru -0.01366 -0.05943 -0.03148 52 Ru 0.01434 -0.12989 -0.14537 53 Ru 0.05589 -0.23987 0.25714 54 Ru -0.19126 -0.09117 -0.16450 55 Ru -0.00098 -0.00172 1.63555 56 Ru 0.00312 -0.03846 -2.37578 57 Ru 0.00116 0.04818 0.24585 58 Ru 0.01312 -0.02811 -0.34823 59 Ru -0.01044 0.04076 0.03302 60 Ru 0.02189 -0.04683 -0.42295 61 Ru -0.01819 0.05185 0.30049 62 Ru -0.00155 0.00262 1.64181 63 Ru -0.00563 0.01401 -2.39150 64 Ru 0.02503 0.04667 0.38026 65 Ru 0.01071 0.01120 -0.35356 66 Ru 0.00996 0.01837 0.02372 67 Ru 0.03118 0.18525 -0.24868 68 Ru 0.00003 -0.01512 0.23992 69 O 0.37058 0.37038 0.43142 70 O 0.37976 -0.44941 0.28657 71 O 0.24630 -0.01703 -0.52470 72 Ti 0.19129 0.00843 -1.25899 73 Ti -0.12839 -0.02668 0.66529 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O TiO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.193063 -0.007238 20.166028 ( 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 0.043452 -0.000025 23.369952 ( 0.0000, 0.0000, 0.0000) 9 O 3.188546 0.012622 22.701848 ( 0.0000, 0.0000, 0.0000) 10 O 1.239211 1.553268 21.387418 ( 0.0000, 0.0000, 0.0000) 11 O 5.150590 1.552172 21.418377 ( 0.0000, 0.0000, 0.0000) 12 O 0.088706 -0.007253 25.794204 ( 0.0000, 0.0000, 0.0000) 13 O 4.497198 1.530451 24.603790 ( 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 3.194542 3.113041 20.179877 ( 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 0.041304 3.108990 23.374239 ( 0.0000, 0.0000, 0.0000) 23 O 3.178354 3.098129 22.590661 ( 0.0000, 0.0000, 0.0000) 24 O 1.235029 4.666780 21.408455 ( 0.0000, 0.0000, 0.0000) 25 O 5.147761 4.655103 21.425842 ( 0.0000, 0.0000, 0.0000) 26 O 0.084578 3.115655 25.779606 ( 0.0000, 0.0000, 0.0000) 27 O 4.461332 4.722485 24.672613 ( 0.0000, 0.0000, 0.0000) 28 O 1.993678 4.760688 24.663936 ( 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 3.202937 6.218475 20.171243 ( 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 0.007506 6.219362 23.364530 ( 0.0000, 0.0000, 0.0000) 38 O 3.198713 6.212651 22.730028 ( 0.0000, 0.0000, 0.0000) 39 O 1.239644 7.768750 21.409010 ( 0.0000, 0.0000, 0.0000) 40 O 5.142348 7.780957 21.428352 ( 0.0000, 0.0000, 0.0000) 41 O 0.007656 6.215938 25.818562 ( 0.0000, 0.0000, 0.0000) 42 O 4.445668 7.787715 24.668899 ( 0.0000, 0.0000, 0.0000) 43 O 2.011063 7.713763 24.667743 ( 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 -0.001325 0.000700 21.424020 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189536 1.550677 21.430820 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217050 0.028820 24.790898 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.064846 1.535091 24.702864 ( 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 -0.001198 3.106429 21.429207 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190273 4.651530 21.433724 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.032737 4.673054 24.705540 ( 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 -0.008040 6.219273 21.415828 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188260 7.784426 21.440262 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.032831 7.776036 24.692572 ( 0.0000, 0.0000, 0.0000) 69 O 2.942864 2.871877 26.471446 ( 0.0000, 0.0000, 0.0000) 70 O 2.957340 0.206071 26.447871 ( 0.0000, 0.0000, 0.0000) 71 O 1.955935 1.561340 24.499239 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.209580 6.165955 24.555848 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.230084 3.108489 24.854269 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:00:47 -1.89 +inf -533.679048 3 1 iter: 2 09:01:52 -2.15 -2.49 -548.739542 4 1 iter: 3 09:02:56 -2.45 -1.54 -533.519373 4 1 iter: 4 09:04:00 -2.98 -2.70 -533.507130 3 1 iter: 5 09:05:04 -3.68 -2.86 -533.485451 3 1 iter: 6 09:06:08 -4.07 -3.05 -533.472272 3 1 iter: 7 09:07:12 -4.28 -3.28 -533.467197 2 1 iter: 8 09:08:16 -4.66 -3.05 -533.471880 2 1 iter: 9 09:09:20 -4.68 -3.34 -533.465084 3 1 iter: 10 09:10:24 -4.62 -3.22 -533.469154 2 1 iter: 11 09:11:28 -4.79 -3.51 -533.466777 3 1 iter: 12 09:12:32 -4.96 -3.49 -533.470088 3 1 iter: 13 09:13:36 -5.38 -3.69 -533.466618 2 1 iter: 14 09:14:40 -5.40 -3.70 -533.472200 2 1 iter: 15 09:15:44 -5.61 -3.55 -533.467231 2 1 iter: 16 09:16:47 -5.87 -3.82 -533.469007 2 1 iter: 17 09:17:51 -6.11 -4.01 -533.468444 2 1 iter: 18 09:18:55 -6.19 -3.95 -533.468472 2 1 iter: 19 09:19:58 -6.12 -4.12 -533.467838 2 1 iter: 20 09:21:02 -6.27 -4.25 -533.469310 2 1 iter: 21 09:22:06 -6.34 -4.06 -533.467676 2 1 iter: 22 09:23:10 -6.47 -4.25 -533.468597 2 1 iter: 23 09:24:14 -6.67 -4.37 -533.468352 2 1 iter: 24 09:25:18 -6.87 -4.30 -533.468140 2 1 iter: 25 09:26:22 -7.07 -4.56 -533.468176 2 1 iter: 26 09:27:26 -7.32 -4.66 -533.468317 2 1 iter: 27 09:28:30 -7.35 -4.70 -533.467628 2 1 iter: 28 09:29:34 -7.57 -4.54 -533.468091 2 1 Converged after 28 iterations. Dipole moment: (-77.488893, -56.866631, -0.373124) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +435.733618 Potential: -596.120458 External: +0.000000 XC: -396.577200 Entropy (-ST): -1.793997 Local: +24.392947 -------------------------- Free energy: -534.365089 Extrapolated: -533.468091 Dipole-layer corrected work functions: 5.682746, 6.814772 eV Fermi level: -6.24876 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.32102 0.44878 0 337 -6.25405 0.34215 0 338 -6.21477 0.27723 0 339 -6.16758 0.20501 1 336 -6.31247 0.43607 1 337 -6.25701 0.34707 1 338 -6.24223 0.32245 1 339 -6.21375 0.27557 No gap Forces in eV/Ang: 0 O -0.00186 0.01545 -0.32282 1 O 0.00576 0.01620 0.48663 2 O -0.45164 -0.00413 -0.65616 3 O 0.45276 -0.00439 -0.65787 4 O 0.02156 -0.02513 -0.09640 5 O -0.04157 -0.04816 0.36781 6 O -0.04064 -0.00788 0.00265 7 O 0.03998 -0.00247 -0.01731 8 O -0.11895 -0.22435 -0.03158 9 O 0.07296 -0.11371 0.00623 10 O -0.04704 -0.02007 0.03860 11 O 0.06088 -0.01753 -0.01397 12 O -0.15680 0.02433 0.14226 13 O -0.19527 -0.00563 0.05891 14 O -0.00206 -0.01199 -0.33009 15 O -0.00083 -0.00673 0.51642 16 O -0.45108 0.00729 -0.65900 17 O 0.45081 0.00705 -0.65918 18 O 0.01914 -0.04079 -0.08641 19 O -0.04074 0.02232 0.34443 20 O -0.03705 0.00708 -0.02997 21 O 0.03602 0.01280 -0.02587 22 O -0.15016 0.25414 0.00024 23 O 0.06742 0.11400 -0.18028 24 O -0.00703 0.04403 -0.02985 25 O 0.04255 0.05070 -0.07296 26 O -0.20775 -0.04584 -0.11726 27 O 0.01879 0.08355 0.44617 28 O -0.17743 -0.09040 0.18877 29 O -0.00048 -0.00514 -0.32984 30 O -0.00589 -0.01112 0.46216 31 O -0.45167 -0.00300 -0.66448 32 O 0.45176 -0.00187 -0.66569 33 O -0.00201 0.03378 -0.10367 34 O -0.04870 0.02683 0.34813 35 O -0.01429 -0.00534 -0.05859 36 O 0.01556 -0.01592 -0.06174 37 O -0.03308 -0.01712 0.05426 38 O 0.04615 -0.03500 -0.78188 39 O 0.03686 -0.03020 -0.00740 40 O -0.01476 -0.03847 -0.05156 41 O 0.01313 0.04285 0.00689 42 O -0.04638 0.09185 0.39286 43 O -0.10818 0.15884 0.19734 44 O 0.00477 -0.00566 1.42558 45 O 0.00023 0.00485 1.41046 46 O 0.00018 0.00195 1.43158 47 Ru -0.00149 -0.00216 1.63532 48 Ru -0.00661 0.02469 -2.37408 49 Ru -0.01460 -0.09663 0.22756 50 Ru 0.01441 0.02000 -0.35390 51 Ru -0.01088 -0.05664 -0.03107 52 Ru 0.00285 -0.12024 -0.12848 53 Ru 0.08563 -0.24398 0.23738 54 Ru -0.24182 -0.06915 -0.13396 55 Ru -0.00095 -0.00189 1.63542 56 Ru 0.00328 -0.03953 -2.37260 57 Ru 0.00167 0.04568 0.22276 58 Ru 0.01235 -0.02852 -0.34783 59 Ru -0.00834 0.03957 0.03206 60 Ru 0.01439 -0.05469 -0.47528 61 Ru -0.02625 0.04772 0.27158 62 Ru -0.00144 0.00272 1.64275 63 Ru -0.00522 0.01366 -2.39208 64 Ru 0.02405 0.05461 0.35657 65 Ru 0.01074 0.00737 -0.35609 66 Ru 0.00595 0.01644 0.03907 67 Ru 0.02630 0.18960 -0.29037 68 Ru -0.00115 -0.01402 0.22792 69 O 0.35087 0.35480 0.50375 70 O 0.34035 -0.35075 0.22940 71 O 0.35533 0.00384 -0.35833 72 Ti 0.17616 0.11076 -0.53101 73 Ti -0.11595 -0.02514 0.51015 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O O O O TiO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.193610 -0.008542 20.163325 ( 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 0.038282 -0.008442 23.368461 ( 0.0000, 0.0000, 0.0000) 9 O 3.190749 0.008178 22.700235 ( 0.0000, 0.0000, 0.0000) 10 O 1.237656 1.552730 21.388131 ( 0.0000, 0.0000, 0.0000) 11 O 5.152123 1.551567 21.417704 ( 0.0000, 0.0000, 0.0000) 12 O 0.080823 -0.008371 25.798409 ( 0.0000, 0.0000, 0.0000) 13 O 4.496947 1.527556 24.606222 ( 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 3.195207 3.112599 20.178820 ( 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 0.035224 3.118084 23.373880 ( 0.0000, 0.0000, 0.0000) 23 O 3.179342 3.102774 22.573383 ( 0.0000, 0.0000, 0.0000) 24 O 1.234754 4.668111 21.407739 ( 0.0000, 0.0000, 0.0000) 25 O 5.149000 4.656648 21.423614 ( 0.0000, 0.0000, 0.0000) 26 O 0.075002 3.116359 25.776600 ( 0.0000, 0.0000, 0.0000) 27 O 4.462936 4.732693 24.690397 ( 0.0000, 0.0000, 0.0000) 28 O 1.989333 4.766800 24.673034 ( 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 3.202774 6.219332 20.167849 ( 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 0.006289 6.219134 23.365663 ( 0.0000, 0.0000, 0.0000) 38 O 3.200333 6.211503 22.715191 ( 0.0000, 0.0000, 0.0000) 39 O 1.240787 7.767757 21.408843 ( 0.0000, 0.0000, 0.0000) 40 O 5.141803 7.779773 21.426852 ( 0.0000, 0.0000, 0.0000) 41 O 0.008386 6.216722 25.819332 ( 0.0000, 0.0000, 0.0000) 42 O 4.444367 7.788879 24.684973 ( 0.0000, 0.0000, 0.0000) 43 O 2.009981 7.713081 24.677180 ( 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 -0.001647 -0.000934 21.423471 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190325 1.548005 21.428147 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216005 0.025083 24.799074 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.063368 1.531537 24.696423 ( 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 -0.001470 3.107534 21.430535 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191170 4.648412 21.422187 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.032628 4.673927 24.714068 ( 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 -0.007527 6.219798 21.416691 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189193 7.790297 21.433241 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033292 7.777560 24.698873 ( 0.0000, 0.0000, 0.0000) 69 O 2.954820 2.884298 26.490586 ( 0.0000, 0.0000, 0.0000) 70 O 2.970805 0.190364 26.458280 ( 0.0000, 0.0000, 0.0000) 71 O 1.958659 1.558942 24.479717 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.213610 6.163076 24.516156 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.226331 3.109996 24.874543 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:31:50 -1.75 +inf -533.704746 3 1 iter: 2 09:32:54 -2.36 -2.60 -538.825766 3 1 iter: 3 09:33:58 -2.68 -1.73 -533.728122 3 1 iter: 4 09:35:02 -3.47 -2.59 -533.626886 3 1 iter: 5 09:36:06 -3.79 -2.83 -533.618153 3 1 iter: 6 09:37:10 -4.16 -2.95 -533.599916 3 1 iter: 7 09:38:14 -4.20 -3.05 -533.582980 3 1 iter: 8 09:39:17 -4.64 -3.09 -533.587752 2 1 iter: 9 09:40:21 -4.63 -3.29 -533.582406 2 1 iter: 10 09:41:25 -4.57 -3.29 -533.582269 3 1 iter: 11 09:42:28 -4.58 -3.42 -533.585906 3 1 iter: 12 09:43:32 -4.98 -3.46 -533.587001 3 1 iter: 13 09:44:36 -5.18 -3.47 -533.581978 2 1 iter: 14 09:45:40 -5.38 -3.56 -533.586925 2 1 iter: 15 09:46:44 -5.56 -3.69 -533.584917 2 1 iter: 16 09:47:48 -5.71 -3.92 -533.584083 2 1 iter: 17 09:48:52 -5.94 -3.99 -533.584594 2 1 iter: 18 09:49:55 -6.20 -3.96 -533.586421 2 1 iter: 19 09:50:59 -6.09 -3.71 -533.583561 2 1 iter: 20 09:52:06 -6.23 -4.02 -533.584697 2 1 iter: 21 09:53:10 -6.14 -4.23 -533.584876 2 1 iter: 22 09:54:14 -6.26 -4.23 -533.584226 2 1 iter: 23 09:55:18 -6.47 -4.42 -533.584718 2 1 iter: 24 09:56:22 -6.68 -4.45 -533.585442 2 1 iter: 25 09:57:25 -6.95 -4.03 -533.584273 2 1 iter: 26 09:58:29 -7.24 -4.57 -533.584625 2 1 iter: 27 09:59:32 -7.20 -4.54 -533.584742 2 1 iter: 28 10:00:37 -7.22 -4.41 -533.584221 2 1 iter: 29 10:01:40 -7.41 -4.68 -533.584412 2 1 Converged after 29 iterations. Dipole moment: (-76.394785, -55.462293, -0.384493) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +437.145175 Potential: -597.337546 External: +0.000000 XC: -396.866621 Entropy (-ST): -1.790298 Local: +24.369729 -------------------------- Free energy: -534.479560 Extrapolated: -533.584412 Dipole-layer corrected work functions: 5.682768, 6.849288 eV Fermi level: -6.26603 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.33663 0.44634 0 337 -6.26820 0.33695 0 338 -6.23382 0.28011 0 339 -6.18574 0.20627 1 336 -6.33120 0.43827 1 337 -6.27462 0.34764 1 338 -6.26190 0.32646 1 339 -6.23288 0.27859 No gap Forces in eV/Ang: 0 O -0.00180 0.01592 -0.32284 1 O 0.00512 0.01392 0.48912 2 O -0.45161 -0.00437 -0.65656 3 O 0.45253 -0.00455 -0.65823 4 O 0.02444 0.01734 -0.12669 5 O -0.03860 -0.05092 0.36362 6 O -0.03863 -0.00772 0.00303 7 O 0.03830 -0.00251 -0.01528 8 O -0.09366 -0.17663 -0.01569 9 O 0.08223 -0.09462 0.03118 10 O -0.03785 -0.02042 0.05296 11 O 0.05453 -0.01415 -0.00801 12 O -0.13754 0.05975 0.16757 13 O -0.26373 0.02604 0.04914 14 O -0.00205 -0.01319 -0.32912 15 O -0.00120 -0.00479 0.51506 16 O -0.45099 0.00773 -0.65915 17 O 0.45064 0.00759 -0.65944 18 O 0.01220 -0.08571 -0.15424 19 O -0.03680 0.02115 0.34714 20 O -0.03818 0.00867 -0.02900 21 O 0.03711 0.01354 -0.02485 22 O -0.12829 0.21691 0.03121 23 O 0.11436 0.07888 0.02042 24 O -0.00178 0.03444 -0.04626 25 O 0.03292 0.05070 -0.08942 26 O -0.17751 -0.09113 -0.08773 27 O -0.08509 -0.05963 0.30677 28 O -0.08891 -0.16627 0.16557 29 O -0.00068 -0.00490 -0.32955 30 O -0.00565 -0.01373 0.44637 31 O -0.45163 -0.00306 -0.66527 32 O 0.45155 -0.00208 -0.66645 33 O -0.01003 0.03751 -0.10450 34 O -0.04508 0.03139 0.35276 35 O -0.01154 -0.00781 -0.06262 36 O 0.01240 -0.01766 -0.06520 37 O -0.03270 -0.02314 0.08124 38 O 0.04405 -0.01640 -0.97503 39 O 0.03442 -0.02266 -0.01829 40 O -0.00567 -0.03501 -0.06530 41 O 0.00600 0.04902 0.03436 42 O -0.07566 0.08448 0.29431 43 O -0.07342 0.16905 0.11211 44 O 0.00441 -0.00578 1.42837 45 O 0.00005 0.00507 1.41030 46 O 0.00014 0.00189 1.43217 47 Ru -0.00143 -0.00250 1.63522 48 Ru -0.00574 0.02759 -2.37776 49 Ru -0.01321 -0.09603 0.18206 50 Ru 0.01405 0.02553 -0.35391 51 Ru -0.00682 -0.04758 -0.02839 52 Ru -0.00635 -0.10860 -0.10284 53 Ru 0.11132 -0.20989 0.20356 54 Ru -0.25767 -0.05422 -0.09871 55 Ru -0.00092 -0.00179 1.63497 56 Ru 0.00346 -0.03952 -2.36813 57 Ru 0.00269 0.03813 0.18766 58 Ru 0.01146 -0.02839 -0.34708 59 Ru -0.00566 0.03352 0.02977 60 Ru 0.00960 -0.04500 -0.51081 61 Ru -0.03935 0.04239 0.22689 62 Ru -0.00129 0.00268 1.64353 63 Ru -0.00460 0.01169 -2.39229 64 Ru 0.02284 0.06590 0.32016 65 Ru 0.01081 0.00129 -0.35916 66 Ru 0.00248 0.01330 0.05665 67 Ru 0.02263 0.17367 -0.31388 68 Ru -0.00810 0.00020 0.20563 69 O 0.29988 0.27141 0.43160 70 O 0.27408 -0.29133 0.22352 71 O 0.32770 -0.00759 -0.19437 72 Ti 0.12637 0.22077 0.01518 73 Ti -0.11961 -0.02624 0.38596 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ru O Ti O O O O Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.194407 -0.009329 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 0.032037 -0.018515 23.366846 ( 0.0000, 0.0000, 0.0000) 9 O 3.193884 0.002723 22.698732 ( 0.0000, 0.0000, 0.0000) 10 O 1.235795 1.552002 21.389422 ( 0.0000, 0.0000, 0.0000) 11 O 5.154047 1.550839 21.416955 ( 0.0000, 0.0000, 0.0000) 12 O 0.070925 -0.008999 25.804576 ( 0.0000, 0.0000, 0.0000) 13 O 4.494768 1.524572 24.609221 ( 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 3.195938 3.110999 20.175868 ( 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 0.027694 3.129302 23.374081 ( 0.0000, 0.0000, 0.0000) 23 O 3.181731 3.108137 22.555407 ( 0.0000, 0.0000, 0.0000) 24 O 1.234505 4.669679 21.406425 ( 0.0000, 0.0000, 0.0000) 25 O 5.150449 4.658705 21.420294 ( 0.0000, 0.0000, 0.0000) 26 O 0.063096 3.116202 25.773177 ( 0.0000, 0.0000, 0.0000) 27 O 4.462774 4.742778 24.710882 ( 0.0000, 0.0000, 0.0000) 28 O 1.985399 4.772796 24.684451 ( 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 3.202389 6.220558 20.163333 ( 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 0.004690 6.218686 23.367781 ( 0.0000, 0.0000, 0.0000) 38 O 3.202434 6.210370 22.690723 ( 0.0000, 0.0000, 0.0000) 39 O 1.242257 7.766601 21.408386 ( 0.0000, 0.0000, 0.0000) 40 O 5.141280 7.778272 21.424554 ( 0.0000, 0.0000, 0.0000) 41 O 0.009190 6.217935 25.820884 ( 0.0000, 0.0000, 0.0000) 42 O 4.441963 7.790362 24.704051 ( 0.0000, 0.0000, 0.0000) 43 O 2.009163 7.712731 24.687724 ( 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 -0.001996 -0.002927 21.422760 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191141 1.544596 21.425022 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.215406 0.020555 24.809193 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.060700 1.527207 24.688730 ( 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 -0.001778 3.108885 21.432225 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192238 4.644574 21.405843 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.032152 4.675040 24.724489 ( 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 -0.006939 6.220428 21.418235 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190352 7.797781 21.423252 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033716 7.779737 24.706854 ( 0.0000, 0.0000, 0.0000) 69 O 2.969628 2.898992 26.514222 ( 0.0000, 0.0000, 0.0000) 70 O 2.987155 0.171006 26.471803 ( 0.0000, 0.0000, 0.0000) 71 O 1.962253 1.555706 24.457742 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.218010 6.161920 24.476415 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.221270 3.111794 24.898701 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:03:56 -1.63 +inf -533.784485 3 1 iter: 2 10:05:00 -2.21 -2.60 -538.081627 3 1 iter: 3 10:06:04 -2.56 -1.82 -534.151854 3 1 iter: 4 10:07:08 -3.17 -2.22 -533.723892 3 1 iter: 5 10:08:12 -3.77 -2.78 -533.740038 3 1 iter: 6 10:09:16 -4.18 -2.81 -533.733004 3 1 iter: 7 10:10:19 -4.22 -2.82 -533.701152 2 1 iter: 8 10:11:23 -4.14 -3.13 -533.686332 3 1 iter: 9 10:12:28 -4.70 -3.05 -533.698049 2 1 iter: 10 10:13:32 -4.44 -3.14 -533.684122 3 1 iter: 11 10:14:35 -4.37 -3.12 -533.696698 3 1 iter: 12 10:15:39 -4.57 -3.22 -533.685953 3 1 iter: 13 10:16:43 -4.85 -3.53 -533.689226 2 1 iter: 14 10:17:47 -5.18 -3.75 -533.686677 2 1 iter: 15 10:18:50 -5.35 -3.63 -533.694115 2 1 iter: 16 10:19:54 -5.68 -3.46 -533.688079 2 1 iter: 17 10:20:58 -6.00 -3.88 -533.689315 2 1 iter: 18 10:22:02 -6.20 -3.93 -533.688514 2 1 iter: 19 10:23:05 -5.87 -3.92 -533.688913 2 1 iter: 20 10:24:09 -5.78 -4.16 -533.688582 2 1 iter: 21 10:25:13 -5.93 -4.25 -533.690509 2 1 iter: 22 10:26:16 -6.32 -3.90 -533.688162 2 1 iter: 23 10:27:19 -6.51 -4.26 -533.689155 2 1 iter: 24 10:28:23 -6.66 -4.36 -533.689053 2 1 iter: 25 10:29:27 -6.82 -4.21 -533.688937 2 1 iter: 26 10:30:30 -6.99 -4.50 -533.688930 2 1 iter: 27 10:31:34 -7.12 -4.45 -533.688968 2 1 iter: 28 10:32:37 -6.79 -4.52 -533.686501 2 1 iter: 29 10:33:40 -6.76 -3.83 -533.688545 2 1 iter: 30 10:34:44 -7.32 -4.74 -533.688584 2 1 iter: 31 10:35:48 -7.39 -4.76 -533.688441 2 1 iter: 32 10:36:52 -7.62 -4.81 -533.688502 2 1 Converged after 32 iterations. Dipole moment: (-74.873005, -53.735477, -0.395842) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +438.019792 Potential: -598.103477 External: +0.000000 XC: -397.045353 Entropy (-ST): -1.785261 Local: +24.333167 -------------------------- Free energy: -534.581133 Extrapolated: -533.688502 Dipole-layer corrected work functions: 5.682998, 6.883949 eV Fermi level: -6.28347 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.35144 0.44244 0 337 -6.28535 0.33646 0 338 -6.25259 0.28226 0 339 -6.20381 0.20717 1 336 -6.34939 0.43939 1 337 -6.29499 0.35250 1 338 -6.28454 0.33511 1 339 -6.25038 0.27868 No gap Forces in eV/Ang: 0 O -0.00172 0.01602 -0.32276 1 O 0.00423 0.01031 0.48957 2 O -0.45169 -0.00480 -0.65661 3 O 0.45237 -0.00486 -0.65822 4 O 0.02545 0.06554 -0.15894 5 O -0.03417 -0.05299 0.35968 6 O -0.03488 -0.00762 0.00095 7 O 0.03476 -0.00285 -0.01480 8 O -0.08404 -0.17659 0.00988 9 O 0.08797 -0.06651 0.04104 10 O -0.02341 -0.02088 0.07271 11 O 0.04098 -0.01191 -0.00222 12 O -0.08216 0.10854 0.13026 13 O -0.31618 0.05254 0.04674 14 O -0.00201 -0.01417 -0.32772 15 O -0.00162 -0.00231 0.51014 16 O -0.45116 0.00786 -0.65877 17 O 0.45074 0.00784 -0.65916 18 O 0.00295 -0.13194 -0.23347 19 O -0.03135 0.01860 0.35076 20 O -0.03893 0.01030 -0.02772 21 O 0.03759 0.01409 -0.02351 22 O -0.11182 0.21450 0.04770 23 O 0.12887 0.01243 0.21614 24 O 0.00472 0.01902 -0.06500 25 O 0.02426 0.04883 -0.11435 26 O -0.13438 -0.15297 -0.04554 27 O -0.20742 -0.12164 0.18606 28 O 0.09856 -0.20058 0.07227 29 O -0.00084 -0.00451 -0.32852 30 O -0.00528 -0.01687 0.42603 31 O -0.45179 -0.00265 -0.66558 32 O 0.45151 -0.00186 -0.66669 33 O -0.02116 0.03723 -0.10823 34 O -0.03999 0.03740 0.35937 35 O -0.00769 -0.01034 -0.06778 36 O 0.00789 -0.01900 -0.06951 37 O -0.03471 -0.03050 0.11110 38 O 0.01956 -0.01726 -1.07493 39 O 0.02939 -0.01112 -0.03297 40 O 0.00970 -0.03035 -0.08915 41 O 0.00238 0.05407 0.05294 42 O -0.08095 -0.02050 0.18098 43 O -0.03733 0.14860 0.01623 44 O 0.00387 -0.00571 1.43080 45 O -0.00010 0.00446 1.40895 46 O 0.00002 0.00230 1.43113 47 Ru -0.00134 -0.00261 1.63612 48 Ru -0.00465 0.03136 -2.38445 49 Ru -0.01108 -0.08857 0.12032 50 Ru 0.01359 0.03177 -0.35211 51 Ru -0.00125 -0.03186 -0.02213 52 Ru -0.01307 -0.08565 -0.05740 53 Ru 0.11338 -0.12275 0.18774 54 Ru -0.25126 -0.03574 -0.05440 55 Ru -0.00088 -0.00214 1.63532 56 Ru 0.00366 -0.03879 -2.36264 57 Ru 0.00380 0.02191 0.13683 58 Ru 0.01065 -0.02751 -0.34468 59 Ru -0.00362 0.02250 0.02906 60 Ru 0.00380 -0.01353 -0.46888 61 Ru -0.06576 0.03265 0.15200 62 Ru -0.00114 0.00288 1.64505 63 Ru -0.00370 0.00871 -2.39312 64 Ru 0.02082 0.08153 0.26458 65 Ru 0.01098 -0.00677 -0.36167 66 Ru -0.00038 0.00807 0.07501 67 Ru 0.01747 0.13214 -0.30060 68 Ru -0.01799 0.02421 0.16139 69 O 0.25267 0.20810 0.41573 70 O 0.18181 -0.20592 0.11604 71 O 0.31118 0.01400 0.08201 72 Ti 0.11258 0.17289 0.45957 73 Ti -0.09988 -0.02962 0.26458 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ru O Ti O O O O Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195529 -0.009050 20.152466 ( 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 0.024144 -0.031711 23.365388 ( 0.0000, 0.0000, 0.0000) 9 O 3.198269 -0.003783 22.697269 ( 0.0000, 0.0000, 0.0000) 10 O 1.233675 1.550999 21.391740 ( 0.0000, 0.0000, 0.0000) 11 O 5.156348 1.549931 21.416136 ( 0.0000, 0.0000, 0.0000) 12 O 0.059331 -0.008361 25.812123 ( 0.0000, 0.0000, 0.0000) 13 O 4.489554 1.521694 24.613092 ( 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 3.196671 3.107513 20.169625 ( 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 0.018208 3.144058 23.374887 ( 0.0000, 0.0000, 0.0000) 23 O 3.185592 3.113558 22.538037 ( 0.0000, 0.0000, 0.0000) 24 O 1.234349 4.671403 21.404145 ( 0.0000, 0.0000, 0.0000) 25 O 5.152180 4.661435 21.415190 ( 0.0000, 0.0000, 0.0000) 26 O 0.048567 3.114128 25.769533 ( 0.0000, 0.0000, 0.0000) 27 O 4.459207 4.753420 24.734689 ( 0.0000, 0.0000, 0.0000) 28 O 1.984620 4.778621 24.697154 ( 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 3.201599 6.222231 20.157203 ( 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 0.002521 6.217852 23.371480 ( 0.0000, 0.0000, 0.0000) 38 O 3.204660 6.208878 22.653637 ( 0.0000, 0.0000, 0.0000) 39 O 1.244111 7.765346 21.407388 ( 0.0000, 0.0000, 0.0000) 40 O 5.140978 7.776369 21.420850 ( 0.0000, 0.0000, 0.0000) 41 O 0.010126 6.219785 25.823375 ( 0.0000, 0.0000, 0.0000) 42 O 4.438457 7.790172 24.726279 ( 0.0000, 0.0000, 0.0000) 43 O 2.008712 7.712597 24.698980 ( 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 -0.002332 -0.005235 21.421880 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191965 1.540369 21.421715 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.215275 0.015994 24.822240 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.056361 1.522042 24.679826 ( 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 -0.002139 3.110448 21.434415 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193466 4.640419 21.384224 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.030747 4.676418 24.736663 ( 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 -0.006272 6.221144 21.420841 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191770 7.806838 21.409748 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033946 7.782943 24.716641 ( 0.0000, 0.0000, 0.0000) 69 O 2.988209 2.916874 26.544800 ( 0.0000, 0.0000, 0.0000) 70 O 3.006426 0.147753 26.487037 ( 0.0000, 0.0000, 0.0000) 71 O 1.967834 1.552210 24.436228 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.223676 6.160421 24.438033 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.214922 3.113738 24.927530 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:39:08 -1.49 +inf -533.920075 3 1 iter: 2 10:40:11 -2.05 -2.51 -540.378717 4 1 iter: 3 10:41:15 -2.38 -1.73 -534.477475 3 1 iter: 4 10:42:19 -3.02 -2.14 -533.817037 3 1 iter: 5 10:43:23 -3.65 -2.76 -533.838913 3 1 iter: 6 10:44:26 -4.07 -2.74 -533.827308 3 1 iter: 7 10:45:30 -4.07 -2.78 -533.788526 2 1 iter: 8 10:46:33 -4.04 -3.10 -533.774663 3 1 iter: 9 10:47:37 -4.63 -2.97 -533.785143 2 1 iter: 10 10:48:40 -4.38 -3.11 -533.771965 3 1 iter: 11 10:49:44 -4.23 -3.04 -533.787419 3 1 iter: 12 10:50:48 -4.47 -3.18 -533.773262 3 1 iter: 13 10:51:52 -4.72 -3.53 -533.774782 2 1 iter: 14 10:52:55 -5.03 -3.60 -533.774785 2 1 iter: 15 10:53:59 -5.28 -3.75 -533.778248 2 1 iter: 16 10:55:03 -5.71 -3.65 -533.773620 2 1 iter: 17 10:56:06 -5.98 -3.58 -533.776371 2 1 iter: 18 10:57:10 -6.17 -3.89 -533.774942 2 1 iter: 19 10:58:14 -5.87 -3.91 -533.775041 2 1 iter: 20 10:59:18 -5.58 -3.94 -533.777064 2 1 iter: 21 11:00:22 -5.82 -3.91 -533.776429 2 1 iter: 22 11:01:26 -6.23 -4.13 -533.775333 2 1 iter: 23 11:02:30 -6.41 -4.34 -533.776555 2 1 iter: 24 11:03:34 -6.72 -4.18 -533.776009 2 1 iter: 25 11:04:38 -6.97 -4.19 -533.775675 2 1 iter: 26 11:05:41 -7.45 -4.64 -533.775878 2 1 Converged after 26 iterations. Dipole moment: (-72.750121, -51.594754, -0.407667) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +438.093616 Potential: -598.190504 External: +0.000000 XC: -397.069503 Entropy (-ST): -1.775762 Local: +24.278394 -------------------------- Free energy: -534.663759 Extrapolated: -533.775878 Dipole-layer corrected work functions: 5.682334, 6.919160 eV Fermi level: -6.30075 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.36548 0.43761 0 337 -6.30508 0.34055 0 338 -6.27062 0.28350 0 339 -6.22189 0.20832 1 336 -6.36631 0.43886 1 337 -6.32184 0.36835 1 338 -6.30410 0.33892 1 339 -6.26645 0.27672 No gap Forces in eV/Ang: 0 O -0.00171 0.01539 -0.32237 1 O 0.00291 0.00505 0.48510 2 O -0.45095 -0.00517 -0.65680 3 O 0.45139 -0.00508 -0.65837 4 O 0.01759 0.12005 -0.20219 5 O -0.02872 -0.05165 0.35502 6 O -0.02651 -0.00742 -0.00677 7 O 0.02682 -0.00349 -0.01973 8 O -0.06494 -0.09334 0.04571 9 O 0.07575 -0.02229 0.06410 10 O 0.00317 -0.01468 0.09428 11 O 0.02092 -0.00631 0.00426 12 O -0.03748 0.15576 0.16580 13 O -0.32441 0.08483 0.06593 14 O -0.00197 -0.01437 -0.32545 15 O -0.00215 0.00133 0.49858 16 O -0.45067 0.00772 -0.65825 17 O 0.45021 0.00780 -0.65875 18 O 0.00144 -0.19456 -0.29109 19 O -0.02495 0.01291 0.35914 20 O -0.04021 0.01184 -0.02485 21 O 0.03847 0.01449 -0.02147 22 O -0.08993 0.12048 0.06245 23 O 0.09067 -0.02939 0.25095 24 O 0.01880 -0.00485 -0.08235 25 O 0.01225 0.04226 -0.12688 26 O -0.03789 -0.21810 -0.02072 27 O -0.22089 -0.20710 0.10280 28 O 0.17446 -0.18544 0.00079 29 O -0.00110 -0.00426 -0.32598 30 O -0.00471 -0.02084 0.40052 31 O -0.45145 -0.00202 -0.66592 32 O 0.45095 -0.00148 -0.66697 33 O -0.02747 0.04280 -0.09471 34 O -0.03395 0.04439 0.36967 35 O -0.00308 -0.01277 -0.07181 36 O 0.00248 -0.01982 -0.07304 37 O -0.04564 -0.04166 0.15649 38 O 0.01623 -0.00798 -0.78489 39 O 0.02237 0.00455 -0.05244 40 O 0.02408 -0.02639 -0.11933 41 O -0.00323 0.05551 0.07758 42 O -0.04775 -0.14929 -0.00424 43 O 0.00622 0.06894 -0.06678 44 O 0.00318 -0.00591 1.43847 45 O -0.00020 0.00384 1.41103 46 O -0.00013 0.00281 1.43265 47 Ru -0.00118 -0.00280 1.63598 48 Ru -0.00342 0.03668 -2.38879 49 Ru -0.00719 -0.07328 0.03545 50 Ru 0.01216 0.04001 -0.34659 51 Ru 0.00293 -0.01897 -0.01733 52 Ru -0.01371 -0.05462 0.00331 53 Ru 0.10370 -0.04327 0.14289 54 Ru -0.21849 -0.01276 0.00298 55 Ru -0.00085 -0.00215 1.63457 56 Ru 0.00376 -0.03669 -2.35185 57 Ru 0.00550 -0.00517 0.06186 58 Ru 0.00958 -0.02512 -0.33753 59 Ru -0.00190 0.01427 0.02247 60 Ru -0.00198 0.00591 -0.31786 61 Ru -0.09213 0.02147 0.07141 62 Ru -0.00095 0.00291 1.64547 63 Ru -0.00258 0.00349 -2.38918 64 Ru 0.01803 0.10208 0.18555 65 Ru 0.01074 -0.01893 -0.36069 66 Ru 0.00105 -0.00054 0.08476 67 Ru 0.00990 0.06078 -0.23616 68 Ru -0.03371 0.04229 0.13093 69 O 0.22779 0.16405 0.36734 70 O 0.13797 -0.09970 0.09493 71 O 0.22180 0.02041 0.28258 72 Ti 0.00898 0.25497 0.82383 73 Ti -0.05114 -0.01788 0.21174 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ru O Ti O O O Ru O Ru ORu O Ru O O ORu 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 3.196624 -0.006747 20.143774 ( 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 0.016559 -0.043528 23.365041 ( 0.0000, 0.0000, 0.0000) 9 O 3.202869 -0.009311 22.696906 ( 0.0000, 0.0000, 0.0000) 10 O 1.232166 1.550022 21.395137 ( 0.0000, 0.0000, 0.0000) 11 O 5.158356 1.549122 21.415535 ( 0.0000, 0.0000, 0.0000) 12 O 0.048969 -0.005541 25.821153 ( 0.0000, 0.0000, 0.0000) 13 O 4.481334 1.520445 24.617562 ( 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 3.197317 3.101440 20.160114 ( 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 0.008960 3.157433 23.376491 ( 0.0000, 0.0000, 0.0000) 23 O 3.189539 3.117574 22.525421 ( 0.0000, 0.0000, 0.0000) 24 O 1.234605 4.672573 21.400975 ( 0.0000, 0.0000, 0.0000) 25 O 5.153702 4.664259 21.409047 ( 0.0000, 0.0000, 0.0000) 26 O 0.036229 3.109089 25.766380 ( 0.0000, 0.0000, 0.0000) 27 O 4.453304 4.759830 24.756166 ( 0.0000, 0.0000, 0.0000) 28 O 1.987037 4.782350 24.707735 ( 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 3.200492 6.224255 20.150853 ( 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 -0.000071 6.216514 23.377090 ( 0.0000, 0.0000, 0.0000) 38 O 3.206784 6.207552 22.615904 ( 0.0000, 0.0000, 0.0000) 39 O 1.245926 7.764478 21.405661 ( 0.0000, 0.0000, 0.0000) 40 O 5.141170 7.774428 21.415819 ( 0.0000, 0.0000, 0.0000) 41 O 0.010876 6.222064 25.826759 ( 0.0000, 0.0000, 0.0000) 42 O 4.435160 7.786652 24.743889 ( 0.0000, 0.0000, 0.0000) 43 O 2.009072 7.711996 24.707351 ( 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 -0.002554 -0.007338 21.420956 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192576 1.536346 21.419564 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216088 0.012547 24.834960 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050705 1.517517 24.672545 ( 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 -0.002469 3.111892 21.436532 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194489 4.637044 21.363375 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.028129 4.677771 24.747344 ( 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 -0.005636 6.221667 21.424227 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193062 7.814679 21.395932 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033565 7.786526 24.726460 ( 0.0000, 0.0000, 0.0000) 69 O 3.007131 2.934183 26.575497 ( 0.0000, 0.0000, 0.0000) 70 O 3.024732 0.126989 26.501552 ( 0.0000, 0.0000, 0.0000) 71 O 1.973862 1.549362 24.422422 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.227479 6.162611 24.416549 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.209295 3.115411 24.955310 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:07:58 -1.57 +inf -536.646998 4 1 iter: 2 11:09:02 -0.79 -1.85 -767.665029 38 1 iter: 3 11:10:06 -1.27 -0.99 -552.149804 37 1 iter: 4 11:11:10 -1.32 -1.53 -534.147982 4 1 iter: 5 11:12:14 -1.91 -2.32 -534.174148 4 1 iter: 6 11:13:17 -2.48 -2.35 -534.027819 3 1 iter: 7 11:14:21 -2.42 -2.54 -533.952386 3 1 iter: 8 11:15:25 -3.01 -2.50 -533.855455 3 1 iter: 9 11:16:28 -3.29 -2.97 -533.881396 3 1 iter: 10 11:17:32 -3.41 -2.82 -533.834881 3 1 iter: 11 11:18:36 -3.59 -3.09 -533.840687 2 1 iter: 12 11:19:39 -3.88 -3.17 -533.840420 3 1 iter: 13 11:20:43 -4.13 -3.26 -533.837655 3 1 iter: 14 11:21:46 -4.34 -3.26 -533.838860 2 1 iter: 15 11:22:50 -4.36 -3.44 -533.843191 3 1 iter: 16 11:23:53 -4.59 -3.29 -533.832384 2 1 iter: 17 11:24:57 -4.96 -3.60 -533.836077 2 1 iter: 18 11:26:01 -5.18 -3.70 -533.833548 2 1 iter: 19 11:27:05 -5.26 -3.66 -533.832330 3 1 iter: 20 11:28:08 -5.57 -3.77 -533.831685 2 1 iter: 21 11:29:12 -5.85 -3.59 -533.832628 2 1 iter: 22 11:30:15 -5.76 -3.84 -533.832539 2 1 iter: 23 11:31:19 -5.55 -3.88 -533.836007 2 1 iter: 24 11:32:23 -6.08 -3.97 -533.834715 2 1 iter: 25 11:33:27 -6.30 -4.28 -533.834983 2 1 iter: 26 11:34:31 -6.56 -4.09 -533.833888 2 1 iter: 27 11:35:35 -6.71 -4.23 -533.834996 2 1 iter: 28 11:36:38 -6.79 -4.29 -533.834345 2 1 iter: 29 11:37:42 -7.00 -4.77 -533.834368 2 1 iter: 30 11:38:45 -7.14 -4.84 -533.834359 2 1 iter: 31 11:39:49 -7.01 -4.87 -533.834232 2 1 iter: 32 11:40:53 -7.46 -4.97 -533.834094 2 1 Converged after 32 iterations. Dipole moment: (-70.491171, -49.849415, -0.415279) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +436.900627 Potential: -597.246297 External: +0.000000 XC: -396.844757 Entropy (-ST): -1.768130 Local: +24.240399 -------------------------- Free energy: -534.718159 Extrapolated: -533.834094 Dipole-layer corrected work functions: 5.683488, 6.943408 eV Fermi level: -6.31345 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.37362 0.43069 0 337 -6.32508 0.35270 0 338 -6.28384 0.28435 0 339 -6.23479 0.20861 1 336 -6.37633 0.43481 1 337 -6.34592 0.38698 1 338 -6.31614 0.33783 1 339 -6.27767 0.27433 No gap Forces in eV/Ang: 0 O -0.00162 0.01418 -0.32402 1 O 0.00166 -0.00075 0.47673 2 O -0.45076 -0.00554 -0.65917 3 O 0.45101 -0.00533 -0.66067 4 O 0.00025 0.14290 -0.23467 5 O -0.02173 -0.04629 0.35007 6 O -0.01575 -0.00742 -0.02494 7 O 0.01606 -0.00440 -0.03423 8 O -0.04524 0.00385 0.03402 9 O 0.06509 0.00020 0.08557 10 O 0.02332 -0.01037 0.11354 11 O 0.00290 -0.00468 0.01204 12 O 0.02972 0.17680 0.14944 13 O -0.25426 0.09045 0.08068 14 O -0.00184 -0.01379 -0.32538 15 O -0.00261 0.00465 0.48338 16 O -0.45096 0.00732 -0.65968 17 O 0.45050 0.00747 -0.66021 18 O -0.00214 -0.18820 -0.20171 19 O -0.01769 0.00435 0.36541 20 O -0.04016 0.01314 -0.02553 21 O 0.03768 0.01442 -0.02281 22 O -0.02530 0.03578 0.08631 23 O 0.08075 -0.07100 0.26361 24 O 0.02436 -0.02377 -0.09136 25 O 0.01992 0.02847 -0.13251 26 O 0.05124 -0.19333 -0.01099 27 O -0.22519 -0.16827 0.00442 28 O 0.13769 -0.15619 -0.09059 29 O -0.00123 -0.00389 -0.32506 30 O -0.00402 -0.02388 0.37848 31 O -0.45182 -0.00120 -0.66825 32 O 0.45113 -0.00086 -0.66917 33 O -0.01590 0.04459 -0.13282 34 O -0.02646 0.05070 0.37863 35 O 0.00294 -0.01458 -0.08022 36 O -0.00456 -0.01968 -0.08061 37 O -0.06302 -0.05471 0.17668 38 O 0.04339 -0.01259 -0.31090 39 O 0.01101 0.02054 -0.06579 40 O 0.02608 -0.02046 -0.12551 41 O 0.00718 0.05049 0.08027 42 O -0.03293 -0.19814 -0.11489 43 O 0.01257 0.03615 -0.12868 44 O 0.00254 -0.00669 1.43992 45 O -0.00019 0.00285 1.40667 46 O -0.00033 0.00393 1.42708 47 Ru -0.00100 -0.00295 1.63549 48 Ru -0.00234 0.04337 -2.40717 49 Ru -0.00336 -0.04956 -0.06056 50 Ru 0.01064 0.04728 -0.34343 51 Ru 0.00803 -0.00552 -0.00591 52 Ru -0.00945 -0.02617 0.05297 53 Ru 0.06100 0.03407 0.08087 54 Ru -0.15504 0.00144 0.04539 55 Ru -0.00079 -0.00220 1.63327 56 Ru 0.00367 -0.03449 -2.35575 57 Ru 0.00691 -0.03897 -0.02938 58 Ru 0.00897 -0.02144 -0.33289 59 Ru 0.00111 0.00530 0.01544 60 Ru -0.00808 -0.00651 -0.09988 61 Ru -0.08798 -0.00587 -0.01491 62 Ru -0.00079 0.00307 1.64521 63 Ru -0.00160 -0.00291 -2.39839 64 Ru 0.01442 0.12163 0.09869 65 Ru 0.01068 -0.03169 -0.36121 66 Ru 0.00565 -0.01061 0.08167 67 Ru 0.00408 -0.01370 -0.10555 68 Ru -0.04437 0.06326 0.07789 69 O 0.13652 0.12929 0.22848 70 O 0.02784 -0.02490 0.13496 71 O 0.10882 0.01143 0.48676 72 Ti -0.05550 0.24275 0.56909 73 Ti -0.00138 0.03143 0.15797 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ru O Ti O O O Ru O Ru ORu O Ru O O ORu 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 3.197147 -0.002835 20.134661 ( 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 0.011595 -0.049576 23.365366 ( 0.0000, 0.0000, 0.0000) 9 O 3.206521 -0.012310 22.698241 ( 0.0000, 0.0000, 0.0000) 10 O 1.231843 1.549322 21.399110 ( 0.0000, 0.0000, 0.0000) 11 O 5.159410 1.548597 21.415448 ( 0.0000, 0.0000, 0.0000) 12 O 0.043928 -0.000846 25.828719 ( 0.0000, 0.0000, 0.0000) 13 O 4.472850 1.521288 24.621565 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197615 3.094809 20.151785 ( 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 0.003654 3.165109 23.379018 ( 0.0000, 0.0000, 0.0000) 23 O 3.193097 3.118383 22.522697 ( 0.0000, 0.0000, 0.0000) 24 O 1.235204 4.672703 21.397565 ( 0.0000, 0.0000, 0.0000) 25 O 5.154932 4.666259 21.403264 ( 0.0000, 0.0000, 0.0000) 26 O 0.030570 3.103107 25.764513 ( 0.0000, 0.0000, 0.0000) 27 O 4.445990 4.760969 24.767836 ( 0.0000, 0.0000, 0.0000) 28 O 1.990766 4.782232 24.711710 ( 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 3.199645 6.226158 20.144788 ( 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 -0.002714 6.214756 23.383397 ( 0.0000, 0.0000, 0.0000) 38 O 3.208872 6.206565 22.592142 ( 0.0000, 0.0000, 0.0000) 39 O 1.247070 7.764438 21.403478 ( 0.0000, 0.0000, 0.0000) 40 O 5.141749 7.773023 21.410783 ( 0.0000, 0.0000, 0.0000) 41 O 0.011490 6.224175 25.830069 ( 0.0000, 0.0000, 0.0000) 42 O 4.432761 7.780894 24.751289 ( 0.0000, 0.0000, 0.0000) 43 O 2.009666 7.711889 24.709555 ( 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 -0.002514 -0.008529 21.420402 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192806 1.533800 21.419578 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217260 0.011762 24.843173 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.045431 1.515031 24.669400 ( 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 -0.002621 3.112737 21.437949 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194906 4.634957 21.351206 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.025168 4.678283 24.752603 ( 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 -0.005148 6.221721 21.427522 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193832 7.818427 21.387108 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.032525 7.789791 24.732995 ( 0.0000, 0.0000, 0.0000) 69 O 3.019660 2.945961 26.595906 ( 0.0000, 0.0000, 0.0000) 70 O 3.034959 0.115159 26.512331 ( 0.0000, 0.0000, 0.0000) 71 O 1.978222 1.547861 24.424015 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.228235 6.167685 24.412473 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.206382 3.117193 24.973505 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:43:11 -2.00 +inf -534.080973 3 1 iter: 2 11:44:15 -1.98 -2.37 -554.639526 3 1 iter: 3 11:45:18 -2.11 -1.48 -534.219104 3 1 iter: 4 11:46:22 -2.74 -2.32 -534.025071 4 1 iter: 5 11:47:26 -3.48 -2.55 -533.899575 3 1 iter: 6 11:48:30 -3.85 -3.00 -533.877788 2 1 iter: 7 11:49:34 -4.27 -3.24 -533.873899 2 1 iter: 8 11:50:37 -4.30 -3.34 -533.884988 3 1 iter: 9 11:51:41 -4.47 -3.15 -533.868830 3 1 iter: 10 11:52:44 -4.85 -3.53 -533.868835 2 1 iter: 11 11:53:48 -4.88 -3.62 -533.867988 2 1 iter: 12 11:54:52 -4.95 -3.52 -533.868097 3 1 iter: 13 11:55:55 -5.26 -3.66 -533.868199 3 1 iter: 14 11:56:59 -5.43 -3.76 -533.881469 3 1 iter: 15 11:58:03 -5.41 -3.29 -533.867889 3 1 iter: 16 11:59:07 -6.15 -3.79 -533.869336 2 1 iter: 17 12:00:10 -6.23 -4.18 -533.869352 2 1 iter: 18 12:01:14 -6.48 -4.20 -533.869773 2 1 iter: 19 12:02:18 -6.66 -4.13 -533.869341 2 1 iter: 20 12:03:22 -6.58 -4.29 -533.870208 2 1 iter: 21 12:04:26 -6.90 -4.26 -533.869108 2 1 iter: 22 12:05:29 -6.88 -4.37 -533.869692 2 1 iter: 23 12:06:33 -7.03 -4.58 -533.869818 2 1 iter: 24 12:07:37 -6.97 -4.54 -533.869832 2 1 iter: 25 12:08:40 -7.25 -4.40 -533.869328 2 1 iter: 26 12:09:44 -7.21 -4.40 -533.869862 2 1 iter: 27 12:10:48 -7.43 -4.67 -533.869501 2 1 Converged after 27 iterations. Dipole moment: (-69.002710, -49.360139, -0.421539) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +435.120794 Potential: -595.846367 External: +0.000000 XC: -396.509805 Entropy (-ST): -1.762729 Local: +24.247242 -------------------------- Free energy: -534.750865 Extrapolated: -533.869501 Dipole-layer corrected work functions: 5.683056, 6.961969 eV Fermi level: -6.32251 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.38076 0.42776 0 337 -6.33971 0.36192 0 338 -6.29312 0.28469 0 339 -6.24420 0.20909 1 336 -6.38350 0.43194 1 337 -6.36062 0.39609 1 338 -6.32496 0.33741 1 339 -6.28563 0.27255 No gap Forces in eV/Ang: 0 O -0.00157 0.01302 -0.32431 1 O 0.00087 -0.00441 0.46563 2 O -0.45023 -0.00575 -0.65828 3 O 0.45042 -0.00547 -0.65973 4 O -0.00453 0.13342 -0.15978 5 O -0.01629 -0.03838 0.34675 6 O -0.00506 -0.00603 -0.04238 7 O 0.00528 -0.00365 -0.04968 8 O -0.00695 0.04834 0.02062 9 O 0.05734 -0.00585 0.09924 10 O 0.02021 -0.00352 0.11453 11 O -0.00696 -0.00275 0.01772 12 O 0.03000 0.16927 0.13611 13 O -0.12255 0.07257 0.07012 14 O -0.00166 -0.01282 -0.32405 15 O -0.00294 0.00638 0.47066 16 O -0.45076 0.00665 -0.65803 17 O 0.45036 0.00678 -0.65854 18 O -0.00906 -0.16574 -0.07428 19 O -0.01281 -0.00495 0.37148 20 O -0.04011 0.01239 -0.02424 21 O 0.03707 0.01302 -0.02233 22 O -0.00751 0.00676 0.07001 23 O 0.07197 -0.07446 0.17733 24 O 0.02738 -0.02836 -0.08106 25 O 0.00934 0.01027 -0.12029 26 O 0.05587 -0.14407 -0.00368 27 O -0.14408 -0.12769 -0.05119 28 O 0.03033 -0.10711 -0.11337 29 O -0.00131 -0.00389 -0.32225 30 O -0.00368 -0.02529 0.36464 31 O -0.45155 -0.00034 -0.66740 32 O 0.45083 -0.00008 -0.66818 33 O -0.00248 0.02952 -0.13105 34 O -0.02030 0.05342 0.38893 35 O 0.00829 -0.01505 -0.08542 36 O -0.01069 -0.01907 -0.08564 37 O -0.04780 -0.05102 0.11430 38 O -0.00435 -0.00633 0.10896 39 O 0.00406 0.02176 -0.06136 40 O 0.01407 -0.01377 -0.09822 41 O 0.01760 0.03676 0.05697 42 O 0.03218 -0.15994 -0.15500 43 O -0.02105 0.03936 -0.13735 44 O 0.00210 -0.00638 1.44782 45 O -0.00011 0.00147 1.41033 46 O -0.00051 0.00419 1.42955 47 Ru -0.00085 -0.00258 1.63670 48 Ru -0.00182 0.04799 -2.41279 49 Ru -0.00043 -0.02569 -0.13767 50 Ru 0.00865 0.05135 -0.33638 51 Ru 0.00820 0.00027 -0.00176 52 Ru 0.00195 -0.02469 0.08364 53 Ru -0.00982 0.07794 0.10150 54 Ru -0.08720 -0.00352 0.08374 55 Ru -0.00071 -0.00275 1.63393 56 Ru 0.00348 -0.03300 -2.35279 57 Ru 0.00828 -0.06859 -0.09497 58 Ru 0.00830 -0.01697 -0.32313 59 Ru 0.00477 -0.00223 0.00721 60 Ru -0.00055 -0.04367 0.02498 61 Ru -0.06900 -0.01414 -0.02407 62 Ru -0.00069 0.00336 1.64622 63 Ru -0.00103 -0.00726 -2.39827 64 Ru 0.01278 0.13552 0.03364 65 Ru 0.01019 -0.04100 -0.35478 66 Ru 0.01027 -0.00997 0.05715 67 Ru 0.00586 -0.02464 -0.02854 68 Ru -0.05090 0.06388 0.06609 69 O 0.10043 0.08708 0.21570 70 O 0.04570 0.00705 0.06924 71 O 0.00553 0.00152 0.54124 72 Ti -0.09544 0.14224 0.24836 73 Ti -0.01449 0.06752 0.12341 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti ORu O Ti O O O Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197449 0.003633 20.123841 ( 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 0.007829 -0.052786 23.366226 ( 0.0000, 0.0000, 0.0000) 9 O 3.210741 -0.014657 22.701860 ( 0.0000, 0.0000, 0.0000) 10 O 1.232133 1.548715 21.405062 ( 0.0000, 0.0000, 0.0000) 11 O 5.159998 1.548148 21.415863 ( 0.0000, 0.0000, 0.0000) 12 O 0.040956 0.007107 25.837916 ( 0.0000, 0.0000, 0.0000) 13 O 4.463175 1.523917 24.626307 ( 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 3.197574 3.085446 20.143461 ( 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 -0.000503 3.170972 23.382706 ( 0.0000, 0.0000, 0.0000) 23 O 3.197691 3.116980 22.525762 ( 0.0000, 0.0000, 0.0000) 24 O 1.236380 4.672049 21.392913 ( 0.0000, 0.0000, 0.0000) 25 O 5.156025 4.668005 21.395823 ( 0.0000, 0.0000, 0.0000) 26 O 0.027815 3.094767 25.763102 ( 0.0000, 0.0000, 0.0000) 27 O 4.436632 4.758124 24.774919 ( 0.0000, 0.0000, 0.0000) 28 O 1.994635 4.779193 24.711676 ( 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 3.198920 6.228311 20.136985 ( 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 -0.005861 6.212138 23.391004 ( 0.0000, 0.0000, 0.0000) 38 O 3.210142 6.205710 22.576723 ( 0.0000, 0.0000, 0.0000) 39 O 1.248024 7.764975 21.400257 ( 0.0000, 0.0000, 0.0000) 40 O 5.142564 7.771632 21.404488 ( 0.0000, 0.0000, 0.0000) 41 O 0.012381 6.226711 25.833990 ( 0.0000, 0.0000, 0.0000) 42 O 4.431812 7.772451 24.752557 ( 0.0000, 0.0000, 0.0000) 43 O 2.009606 7.712908 24.707450 ( 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 -0.002276 -0.009393 21.419919 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193015 1.531208 21.421763 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217952 0.013194 24.851974 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.039173 1.513119 24.669350 ( 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 -0.002609 3.113291 21.439164 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195208 4.632348 21.342573 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.021120 4.678363 24.755893 ( 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 -0.004534 6.221509 21.431470 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194558 7.820604 21.379641 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.030391 7.793812 24.739593 ( 0.0000, 0.0000, 0.0000) 69 O 3.031613 2.956780 26.616616 ( 0.0000, 0.0000, 0.0000) 70 O 3.043781 0.106725 26.521761 ( 0.0000, 0.0000, 0.0000) 71 O 1.981715 1.546883 24.439615 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.226273 6.175142 24.417626 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.203768 3.120133 24.990021 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:13:03 -2.01 +inf -534.929072 3 1 iter: 2 12:14:07 -1.34 -2.04 -634.115109 37 1 iter: 3 12:15:11 -1.76 -1.17 -544.554555 33 1 iter: 4 12:16:15 -1.73 -1.63 -534.040464 3 1 iter: 5 12:17:18 -2.59 -2.52 -534.048382 3 1 iter: 6 12:18:23 -3.24 -2.54 -533.970982 3 1 iter: 7 12:19:26 -3.46 -2.81 -533.912684 3 1 iter: 8 12:20:30 -4.03 -3.13 -533.923448 3 1 iter: 9 12:21:33 -3.87 -3.09 -533.921414 3 1 iter: 10 12:22:37 -4.02 -3.06 -533.904631 2 1 iter: 11 12:23:40 -4.44 -3.45 -533.914980 2 1 iter: 12 12:24:44 -4.79 -3.19 -533.909572 3 1 iter: 13 12:25:48 -4.86 -3.41 -533.906776 3 1 iter: 14 12:26:52 -4.56 -3.35 -533.903287 2 1 iter: 15 12:27:55 -4.98 -3.81 -533.904266 2 1 iter: 16 12:28:59 -5.17 -3.83 -533.901248 2 1 iter: 17 12:30:02 -5.74 -3.65 -533.902808 2 1 iter: 18 12:31:07 -5.55 -3.96 -533.901889 2 1 iter: 19 12:32:10 -5.80 -3.98 -533.902155 2 1 iter: 20 12:33:14 -5.91 -4.04 -533.903125 2 1 iter: 21 12:34:19 -6.04 -4.07 -533.903527 2 1 iter: 22 12:35:23 -6.45 -4.28 -533.901634 2 1 iter: 23 12:36:27 -6.41 -3.99 -533.903464 2 1 iter: 24 12:37:31 -6.98 -4.30 -533.903248 2 1 iter: 25 12:38:35 -7.20 -4.45 -533.903255 2 1 iter: 26 12:39:39 -7.48 -4.62 -533.903245 2 1 Converged after 26 iterations. Dipole moment: (-67.725619, -49.823605, -0.426572) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +432.805743 Potential: -594.035553 External: +0.000000 XC: -396.072126 Entropy (-ST): -1.757920 Local: +24.277651 -------------------------- Free energy: -534.782205 Extrapolated: -533.903245 Dipole-layer corrected work functions: 5.682656, 6.976839 eV Fermi level: -6.32975 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.38720 0.42654 0 337 -6.35263 0.37130 0 338 -6.30099 0.28574 0 339 -6.25192 0.20979 1 336 -6.38914 0.42951 1 337 -6.37176 0.40234 1 338 -6.33193 0.33697 1 339 -6.29175 0.27076 No gap Forces in eV/Ang: 0 O -0.00144 0.01142 -0.32368 1 O 0.00019 -0.00869 0.45310 2 O -0.44929 -0.00597 -0.65907 3 O 0.44943 -0.00565 -0.66042 4 O -0.00743 0.03981 0.02362 5 O -0.01028 -0.02643 0.34488 6 O 0.00885 -0.00332 -0.06771 7 O -0.00893 -0.00173 -0.07290 8 O 0.00607 0.06980 0.00813 9 O 0.05388 -0.02185 0.09105 10 O 0.00248 -0.00185 0.09272 11 O -0.00806 -0.00335 0.02529 12 O 0.00525 0.11624 0.15113 13 O -0.01792 0.05438 0.06001 14 O -0.00143 -0.01132 -0.32183 15 O -0.00301 0.00804 0.45959 16 O -0.45012 0.00640 -0.65793 17 O 0.44988 0.00645 -0.65837 18 O -0.01318 -0.11125 0.07847 19 O -0.00722 -0.01906 0.37705 20 O -0.03947 0.00949 -0.02405 21 O 0.03580 0.00996 -0.02302 22 O -0.00938 -0.02201 0.01754 23 O 0.06226 -0.04716 0.03073 24 O 0.02935 -0.02854 -0.05175 25 O -0.02795 -0.01300 -0.08800 26 O 0.04906 -0.06098 -0.00077 27 O -0.01575 -0.04571 -0.06318 28 O -0.10620 -0.05867 -0.09946 29 O -0.00136 -0.00401 -0.31876 30 O -0.00352 -0.02596 0.35332 31 O -0.45070 0.00008 -0.66817 32 O 0.45005 0.00032 -0.66877 33 O 0.00127 -0.01972 -0.05155 34 O -0.01247 0.05510 0.39929 35 O 0.01508 -0.01430 -0.09335 36 O -0.01829 -0.01747 -0.09327 37 O -0.01163 -0.05149 0.04047 38 O 0.00057 0.01149 0.42831 39 O 0.00212 0.01868 -0.03921 40 O 0.00466 -0.00685 -0.07272 41 O 0.02898 0.01367 0.02014 42 O 0.05288 -0.07985 -0.11700 43 O -0.07040 0.05488 -0.10531 44 O 0.00167 -0.00645 1.45286 45 O 0.00012 0.00077 1.41118 46 O -0.00075 0.00382 1.42863 47 Ru -0.00072 -0.00332 1.63700 48 Ru -0.00147 0.05200 -2.41963 49 Ru 0.00220 0.00305 -0.22631 50 Ru 0.00637 0.05403 -0.32795 51 Ru 0.00667 0.00340 0.00825 52 Ru 0.01710 -0.03185 0.10687 53 Ru -0.06832 0.06932 0.03230 54 Ru -0.01648 -0.02846 0.09860 55 Ru -0.00059 -0.00233 1.63379 56 Ru 0.00303 -0.03014 -2.35601 57 Ru 0.00885 -0.09846 -0.15793 58 Ru 0.00737 -0.00956 -0.31215 59 Ru 0.00858 -0.00579 0.00337 60 Ru 0.01424 -0.07124 0.12398 61 Ru -0.04554 -0.01710 0.00698 62 Ru -0.00062 0.00381 1.64629 63 Ru -0.00050 -0.01219 -2.40281 64 Ru 0.01208 0.14682 -0.04005 65 Ru 0.00956 -0.05115 -0.34683 66 Ru 0.01612 -0.00551 0.01340 67 Ru 0.00878 -0.00779 0.04466 68 Ru -0.04327 0.06523 0.05456 69 O 0.12385 0.07591 0.15233 70 O 0.04124 0.01193 0.06204 71 O -0.11551 -0.00665 0.47227 72 Ti -0.10902 0.00346 -0.09808 73 Ti -0.05257 0.07786 0.18141 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti ORu O Ti O O O Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197505 0.009311 20.116514 ( 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 0.005415 -0.053180 23.367239 ( 0.0000, 0.0000, 0.0000) 9 O 3.214997 -0.016558 22.706714 ( 0.0000, 0.0000, 0.0000) 10 O 1.232486 1.548220 21.411507 ( 0.0000, 0.0000, 0.0000) 11 O 5.160221 1.547772 21.416785 ( 0.0000, 0.0000, 0.0000) 12 O 0.039469 0.015756 25.848024 ( 0.0000, 0.0000, 0.0000) 13 O 4.454795 1.527486 24.631023 ( 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 3.197222 3.075926 20.138616 ( 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 -0.003458 3.174282 23.385848 ( 0.0000, 0.0000, 0.0000) 23 O 3.202540 3.114582 22.530636 ( 0.0000, 0.0000, 0.0000) 24 O 1.237929 4.670858 21.388327 ( 0.0000, 0.0000, 0.0000) 25 O 5.156088 4.668958 21.388445 ( 0.0000, 0.0000, 0.0000) 26 O 0.027612 3.086913 25.762185 ( 0.0000, 0.0000, 0.0000) 27 O 4.428993 4.753832 24.777660 ( 0.0000, 0.0000, 0.0000) 28 O 1.995679 4.774582 24.708800 ( 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 3.198352 6.229389 20.130440 ( 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 -0.008363 6.209011 23.397692 ( 0.0000, 0.0000, 0.0000) 38 O 3.211209 6.205431 22.573670 ( 0.0000, 0.0000, 0.0000) 39 O 1.248742 7.765849 21.397009 ( 0.0000, 0.0000, 0.0000) 40 O 5.143363 7.770501 21.398163 ( 0.0000, 0.0000, 0.0000) 41 O 0.013597 6.228905 25.837335 ( 0.0000, 0.0000, 0.0000) 42 O 4.432086 7.764313 24.749883 ( 0.0000, 0.0000, 0.0000) 43 O 2.008007 7.715253 24.702816 ( 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 -0.001932 -0.009880 21.419760 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193439 1.528662 21.425812 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217433 0.015639 24.858436 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.033722 1.511332 24.671916 ( 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 -0.002398 3.113538 21.440077 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195668 4.629211 21.339031 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.016991 4.678054 24.758056 ( 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 -0.003777 6.221201 21.434710 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195227 7.821781 21.375153 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.027823 7.798082 24.745401 ( 0.0000, 0.0000, 0.0000) 69 O 3.042733 2.965835 26.634063 ( 0.0000, 0.0000, 0.0000) 70 O 3.050181 0.101861 26.529572 ( 0.0000, 0.0000, 0.0000) 71 O 1.982248 1.546333 24.463179 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.222337 6.181492 24.424420 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200859 3.123684 25.005103 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:41:57 -2.08 +inf -536.028969 3 1 iter: 2 12:43:01 -0.92 -1.90 -722.988516 37 1 iter: 3 12:44:06 -1.45 -1.03 -550.005474 36 1 iter: 4 12:45:10 -1.45 -1.55 -534.097521 4 1 iter: 5 12:46:14 -2.16 -2.47 -534.103550 3 1 iter: 6 12:47:18 -2.70 -2.51 -534.026667 3 1 iter: 7 12:48:23 -2.73 -2.73 -533.977604 3 1 iter: 8 12:49:26 -3.32 -2.66 -533.942115 3 1 iter: 9 12:50:30 -3.59 -3.11 -533.981175 3 1 iter: 10 12:51:33 -3.64 -2.83 -533.930776 3 1 iter: 11 12:52:37 -3.96 -3.39 -533.938169 2 1 iter: 12 12:53:40 -4.23 -3.27 -533.937322 2 1 iter: 13 12:54:44 -4.42 -3.33 -533.936582 3 1 iter: 14 12:55:47 -4.51 -3.23 -533.929208 3 1 iter: 15 12:56:51 -4.65 -3.71 -533.930477 2 1 iter: 16 12:57:54 -4.91 -3.75 -533.927315 2 1 iter: 17 12:58:58 -5.37 -3.79 -533.928876 2 1 iter: 18 13:00:01 -5.43 -3.99 -533.927388 2 1 iter: 19 13:01:05 -5.79 -3.79 -533.927919 2 1 iter: 20 13:02:09 -5.66 -4.02 -533.928762 2 1 iter: 21 13:03:13 -5.99 -4.17 -533.928631 2 1 iter: 22 13:04:16 -5.86 -4.23 -533.930703 2 1 iter: 23 13:05:21 -6.36 -3.91 -533.929422 2 1 iter: 24 13:06:25 -6.69 -4.37 -533.929480 2 1 iter: 25 13:07:28 -6.95 -4.35 -533.929379 2 1 iter: 26 13:08:32 -7.17 -4.53 -533.929206 2 1 iter: 27 13:09:35 -7.03 -4.60 -533.928914 2 1 iter: 28 13:10:39 -7.54 -4.58 -533.929394 2 1 Converged after 28 iterations. Dipole moment: (-66.850308, -50.706083, -0.430415) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.918192 Potential: -592.575943 External: +0.000000 XC: -395.704350 Entropy (-ST): -1.754195 Local: +24.309804 -------------------------- Free energy: -534.806491 Extrapolated: -533.929394 Dipole-layer corrected work functions: 5.682662, 6.988505 eV Fermi level: -6.33558 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.39305 0.42655 0 337 -6.36378 0.38002 0 338 -6.30796 0.28759 0 339 -6.25832 0.21060 1 336 -6.39406 0.42810 1 337 -6.38125 0.40815 1 338 -6.33761 0.33671 1 339 -6.29671 0.26934 No gap Forces in eV/Ang: 0 O -0.00124 0.01023 -0.32567 1 O -0.00024 -0.01203 0.44469 2 O -0.44919 -0.00598 -0.65863 3 O 0.44931 -0.00565 -0.65984 4 O -0.00995 -0.03304 0.15088 5 O -0.00500 -0.01427 0.34454 6 O 0.01986 -0.00136 -0.09096 7 O -0.02035 -0.00047 -0.09476 8 O 0.00493 0.07807 0.00093 9 O 0.03756 -0.01582 0.06079 10 O -0.00462 -0.00439 0.04821 11 O 0.00036 -0.00724 0.03138 12 O 0.02064 0.00875 0.16779 13 O 0.06721 0.03888 0.04868 14 O -0.00120 -0.01010 -0.32258 15 O -0.00278 0.00857 0.45474 16 O -0.45020 0.00628 -0.65695 17 O 0.45016 0.00622 -0.65730 18 O -0.01535 0.02279 0.21904 19 O -0.00193 -0.03317 0.37994 20 O -0.03972 0.00498 -0.02504 21 O 0.03556 0.00566 -0.02486 22 O -0.00558 -0.02897 -0.01138 23 O 0.04084 -0.00939 -0.09148 24 O 0.02669 -0.02867 -0.01662 25 O -0.04967 -0.03204 -0.05066 26 O 0.03581 0.02421 0.00845 27 O 0.07899 0.01246 -0.04306 28 O -0.19274 -0.03166 -0.04965 29 O -0.00135 -0.00413 -0.31799 30 O -0.00340 -0.02669 0.34598 31 O -0.45053 0.00021 -0.66788 32 O 0.45001 0.00048 -0.66830 33 O -0.00151 -0.06829 0.07389 34 O -0.00472 0.05559 0.40402 35 O 0.01965 -0.01264 -0.10100 36 O -0.02342 -0.01532 -0.10063 37 O -0.00886 -0.06136 0.03974 38 O -0.00586 0.01463 0.48901 39 O 0.00553 0.01431 -0.01072 40 O 0.00572 -0.00271 -0.04685 41 O 0.03336 -0.00527 -0.00528 42 O 0.05091 0.00666 -0.07032 43 O -0.09524 0.06904 -0.06295 44 O 0.00131 -0.00573 1.45724 45 O 0.00037 -0.00003 1.41309 46 O -0.00098 0.00321 1.42946 47 Ru -0.00060 -0.00380 1.63765 48 Ru -0.00129 0.05514 -2.42520 49 Ru 0.00394 0.02714 -0.28064 50 Ru 0.00434 0.05596 -0.32204 51 Ru 0.00172 0.00221 0.01044 52 Ru 0.02934 -0.03724 0.10950 53 Ru -0.09943 0.03451 0.01140 54 Ru 0.00929 -0.05473 0.09938 55 Ru -0.00045 -0.00189 1.63422 56 Ru 0.00243 -0.02816 -2.36114 57 Ru 0.00834 -0.12085 -0.18661 58 Ru 0.00623 -0.00311 -0.30401 59 Ru 0.00526 -0.00147 -0.00197 60 Ru 0.02447 -0.05404 0.16828 61 Ru -0.03561 -0.01613 0.02502 62 Ru -0.00057 0.00393 1.64664 63 Ru -0.00004 -0.01521 -2.40762 64 Ru 0.01168 0.15276 -0.09021 65 Ru 0.00865 -0.05941 -0.34076 66 Ru 0.01375 -0.00856 -0.03680 67 Ru 0.01352 -0.01990 0.10039 68 Ru -0.03733 0.06189 0.02610 69 O 0.10163 0.03219 0.14233 70 O 0.06211 -0.03333 0.03523 71 O -0.13511 0.02313 0.44183 72 Ti -0.09911 -0.10673 -0.27426 73 Ti -0.06816 0.05656 0.18122 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti ORu O Ti O O O Ru O Ru ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197262 0.015115 20.111919 ( 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 0.003532 -0.050600 23.368671 ( 0.0000, 0.0000, 0.0000) 9 O 3.220241 -0.018231 22.713754 ( 0.0000, 0.0000, 0.0000) 10 O 1.233050 1.547606 21.419614 ( 0.0000, 0.0000, 0.0000) 11 O 5.160349 1.547251 21.418641 ( 0.0000, 0.0000, 0.0000) 12 O 0.039864 0.025601 25.862652 ( 0.0000, 0.0000, 0.0000) 13 O 4.446434 1.532984 24.637052 ( 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 3.196404 3.066269 20.138229 ( 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 -0.005897 3.176011 23.389260 ( 0.0000, 0.0000, 0.0000) 23 O 3.208728 3.111035 22.537249 ( 0.0000, 0.0000, 0.0000) 24 O 1.240292 4.668682 21.382949 ( 0.0000, 0.0000, 0.0000) 25 O 5.154916 4.669091 21.379394 ( 0.0000, 0.0000, 0.0000) 26 O 0.029842 3.078472 25.761740 ( 0.0000, 0.0000, 0.0000) 27 O 4.421910 4.747307 24.777231 ( 0.0000, 0.0000, 0.0000) 28 O 1.993102 4.767060 24.703092 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197673 6.228896 20.125621 ( 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 -0.011356 6.204046 23.406391 ( 0.0000, 0.0000, 0.0000) 38 O 3.212103 6.205548 22.581599 ( 0.0000, 0.0000, 0.0000) 39 O 1.249543 7.767293 21.393196 ( 0.0000, 0.0000, 0.0000) 40 O 5.144532 7.769320 21.390195 ( 0.0000, 0.0000, 0.0000) 41 O 0.015560 6.231178 25.840864 ( 0.0000, 0.0000, 0.0000) 42 O 4.433571 7.755311 24.742831 ( 0.0000, 0.0000, 0.0000) 43 O 2.004109 7.719952 24.694719 ( 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 -0.001479 -0.010180 21.419845 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194410 1.525297 21.433041 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.215153 0.019218 24.864786 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.027359 1.508666 24.678037 ( 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 -0.002039 3.113683 21.440844 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196557 4.625246 21.340142 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.011451 4.677260 24.759770 ( 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 -0.002750 6.220543 21.437340 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196148 7.821651 21.373257 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.024009 7.803917 24.751549 ( 0.0000, 0.0000, 0.0000) 69 O 3.055557 2.974777 26.654131 ( 0.0000, 0.0000, 0.0000) 70 O 3.056699 0.097979 26.537464 ( 0.0000, 0.0000, 0.0000) 71 O 1.980496 1.546974 24.503136 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.215342 6.187199 24.433775 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196734 3.128415 25.022765 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:12:55 -1.89 +inf -536.260872 4 1 iter: 2 13:13:58 -0.78 -1.88 -738.953375 35 1 iter: 3 13:15:02 -1.40 -1.01 -550.751773 36 1 iter: 4 13:16:05 -1.43 -1.54 -534.175208 4 1 iter: 5 13:17:08 -2.19 -2.40 -534.121353 3 1 iter: 6 13:18:12 -2.74 -2.52 -534.047794 3 1 iter: 7 13:19:15 -2.79 -2.74 -534.002202 3 1 iter: 8 13:20:19 -3.41 -2.67 -533.970109 3 1 iter: 9 13:21:23 -3.61 -3.05 -534.017639 3 1 iter: 10 13:22:26 -3.64 -2.77 -533.961264 3 1 iter: 11 13:23:30 -3.97 -3.30 -533.968671 2 1 iter: 12 13:24:33 -4.28 -3.15 -533.965139 2 1 iter: 13 13:25:37 -4.31 -3.26 -533.957716 3 1 iter: 14 13:26:40 -4.51 -3.28 -533.953575 3 1 iter: 15 13:27:44 -4.78 -3.51 -533.955834 2 1 iter: 16 13:28:47 -4.98 -3.72 -533.952047 2 1 iter: 17 13:29:50 -5.43 -3.55 -533.952963 2 1 iter: 18 13:30:54 -5.57 -3.68 -533.952835 2 1 iter: 19 13:31:57 -5.66 -3.68 -533.953392 2 1 iter: 20 13:33:01 -5.51 -3.87 -533.953873 2 1 iter: 21 13:34:04 -5.30 -3.88 -533.957384 2 1 iter: 22 13:35:07 -5.94 -3.79 -533.953928 2 1 iter: 23 13:36:10 -6.16 -4.02 -533.955717 2 1 iter: 24 13:37:14 -6.29 -4.26 -533.956089 2 1 iter: 25 13:38:17 -6.48 -4.12 -533.955168 2 1 iter: 26 13:39:20 -6.84 -4.57 -533.955253 2 1 iter: 27 13:40:24 -6.65 -4.48 -533.955093 2 1 iter: 28 13:41:27 -6.97 -4.40 -533.954870 2 1 iter: 29 13:42:31 -7.53 -4.58 -533.955110 2 1 Converged after 29 iterations. Dipole moment: (-66.117787, -52.039724, -0.434014) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.766342 Potential: -590.895239 External: +0.000000 XC: -395.294022 Entropy (-ST): -1.750123 Local: +24.342870 -------------------------- Free energy: -534.830172 Extrapolated: -533.955110 Dipole-layer corrected work functions: 5.683477, 7.000237 eV Fermi level: -6.34186 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.39997 0.42756 0 337 -6.37755 0.39220 0 338 -6.31578 0.29012 0 339 -6.26535 0.21169 1 336 -6.39993 0.42749 1 337 -6.39318 0.41705 1 338 -6.34377 0.33653 1 339 -6.30180 0.26746 No gap Forces in eV/Ang: 0 O -0.00097 0.00869 -0.32807 1 O -0.00043 -0.01520 0.44254 2 O -0.44908 -0.00599 -0.65915 3 O 0.44923 -0.00571 -0.66016 4 O -0.01045 -0.09855 0.25092 5 O 0.00032 -0.00045 0.34601 6 O 0.02858 0.00139 -0.10929 7 O -0.02966 0.00161 -0.11261 8 O -0.00132 0.08096 -0.00256 9 O -0.02536 0.00580 0.00592 10 O -0.00599 -0.01618 0.03447 11 O 0.01942 -0.01319 0.03486 12 O -0.03611 -0.11679 0.16358 13 O 0.16341 -0.01086 0.03966 14 O -0.00094 -0.00872 -0.32367 15 O -0.00202 0.00821 0.45863 16 O -0.45031 0.00636 -0.65721 17 O 0.45058 0.00614 -0.65743 18 O -0.01528 0.13351 0.27978 19 O 0.00347 -0.04954 0.38224 20 O -0.04086 -0.00134 -0.02481 21 O 0.03622 -0.00020 -0.02593 22 O -0.00099 -0.03558 -0.04310 23 O -0.00517 0.01587 -0.18435 24 O 0.00858 -0.02771 0.04071 25 O -0.02297 -0.06076 0.02510 26 O -0.01207 0.17075 0.03100 27 O 0.15562 0.10111 -0.01313 28 O -0.23726 0.01867 0.04480 29 O -0.00129 -0.00393 -0.31746 30 O -0.00306 -0.02740 0.34461 31 O -0.45022 0.00018 -0.66871 32 O 0.44987 0.00052 -0.66888 33 O -0.00720 -0.10009 0.18821 34 O 0.00457 0.05460 0.40713 35 O 0.02235 -0.01110 -0.10486 36 O -0.02646 -0.01343 -0.10453 37 O -0.01388 -0.05256 -0.02164 38 O -0.02673 0.00845 0.33755 39 O 0.00948 0.00154 0.03294 40 O 0.01325 0.00616 0.00562 41 O 0.03333 -0.02669 -0.03930 42 O -0.00559 0.15288 0.02932 43 O -0.10701 0.09966 -0.01434 44 O 0.00086 -0.00454 1.45663 45 O 0.00066 -0.00090 1.41110 46 O -0.00121 0.00218 1.42662 47 Ru -0.00046 -0.00441 1.63800 48 Ru -0.00122 0.05718 -2.43252 49 Ru 0.00466 0.05149 -0.30707 50 Ru 0.00249 0.05682 -0.31491 51 Ru -0.00058 -0.00077 0.00303 52 Ru 0.03749 -0.03210 0.08375 53 Ru -0.09946 -0.01882 0.00361 54 Ru 0.01441 -0.09789 0.08298 55 Ru -0.00026 -0.00153 1.63447 56 Ru 0.00148 -0.02633 -2.36969 57 Ru 0.00596 -0.13841 -0.17387 58 Ru 0.00469 0.00241 -0.29449 59 Ru 0.00019 0.00105 -0.00516 60 Ru 0.02721 -0.01242 0.17929 61 Ru -0.02900 -0.00203 0.03385 62 Ru -0.00048 0.00421 1.64676 63 Ru 0.00042 -0.01653 -2.41556 64 Ru 0.01109 0.15397 -0.11767 65 Ru 0.00709 -0.06532 -0.33310 66 Ru 0.00838 -0.01488 -0.08430 67 Ru 0.01854 -0.03079 0.13933 68 Ru -0.03239 0.05321 -0.02211 69 O 0.11572 0.06787 0.13054 70 O 0.13940 -0.12156 0.05194 71 O -0.18594 -0.03831 0.25758 72 Ti -0.06138 -0.20268 -0.37294 73 Ti -0.05132 0.03172 0.19416 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti ORu O Ti O O O Ru O O ORu O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197029 0.017971 20.111667 ( 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 0.001196 -0.048727 23.369590 ( 0.0000, 0.0000, 0.0000) 9 O 3.224048 -0.020000 22.718969 ( 0.0000, 0.0000, 0.0000) 10 O 1.233188 1.546715 21.426742 ( 0.0000, 0.0000, 0.0000) 11 O 5.161091 1.546525 21.420531 ( 0.0000, 0.0000, 0.0000) 12 O 0.038060 0.031140 25.877255 ( 0.0000, 0.0000, 0.0000) 13 O 4.442130 1.536580 24.642738 ( 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 3.195629 3.060697 20.141510 ( 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 -0.008773 3.178317 23.391239 ( 0.0000, 0.0000, 0.0000) 23 O 3.213617 3.109149 22.537611 ( 0.0000, 0.0000, 0.0000) 24 O 1.242142 4.666761 21.379390 ( 0.0000, 0.0000, 0.0000) 25 O 5.154081 4.668443 21.372558 ( 0.0000, 0.0000, 0.0000) 26 O 0.029685 3.074896 25.761536 ( 0.0000, 0.0000, 0.0000) 27 O 4.418687 4.745134 24.779341 ( 0.0000, 0.0000, 0.0000) 28 O 1.987195 4.762161 24.701050 ( 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 3.196943 6.227136 20.124393 ( 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 -0.014172 6.199370 23.412862 ( 0.0000, 0.0000, 0.0000) 38 O 3.212536 6.205550 22.588117 ( 0.0000, 0.0000, 0.0000) 39 O 1.250521 7.768241 21.390805 ( 0.0000, 0.0000, 0.0000) 40 O 5.145645 7.768331 21.383935 ( 0.0000, 0.0000, 0.0000) 41 O 0.017676 6.232673 25.843125 ( 0.0000, 0.0000, 0.0000) 42 O 4.434004 7.751316 24.740526 ( 0.0000, 0.0000, 0.0000) 43 O 1.999306 7.725369 24.689549 ( 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 -0.001172 -0.010694 21.419804 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195824 1.521770 21.439384 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.212015 0.020894 24.871171 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.021971 1.504408 24.683067 ( 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 -0.001816 3.113988 21.441585 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197768 4.621754 21.341411 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.006558 4.676845 24.762921 ( 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 -0.001782 6.219851 21.438235 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197310 7.821990 21.372558 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.020577 7.809506 24.756869 ( 0.0000, 0.0000, 0.0000) 69 O 3.069393 2.985030 26.674863 ( 0.0000, 0.0000, 0.0000) 70 O 3.066318 0.090337 26.546187 ( 0.0000, 0.0000, 0.0000) 71 O 1.976829 1.546097 24.534884 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.209788 6.188367 24.431192 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.192244 3.132666 25.042579 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:44:47 -2.04 +inf -534.168747 3 1 iter: 2 13:45:51 -2.00 -2.40 -555.785258 3 1 iter: 3 13:46:55 -2.17 -1.47 -534.066473 3 1 iter: 4 13:47:58 -2.86 -2.71 -534.036596 3 1 iter: 5 13:49:02 -3.57 -2.74 -533.989184 3 1 iter: 6 13:50:05 -3.97 -3.27 -533.984501 3 1 iter: 7 13:51:09 -4.43 -3.25 -533.987063 3 1 iter: 8 13:52:12 -4.27 -3.34 -534.004954 3 1 iter: 9 13:53:16 -4.74 -3.04 -533.985579 3 1 iter: 10 13:54:20 -4.84 -3.43 -533.983577 3 1 iter: 11 13:55:23 -5.06 -3.22 -533.981414 3 1 iter: 12 13:56:27 -5.26 -3.55 -533.984728 3 1 iter: 13 13:57:31 -5.09 -3.60 -533.979418 3 1 iter: 14 13:58:35 -5.27 -3.53 -533.980163 2 1 iter: 15 13:59:39 -5.42 -3.62 -533.981374 2 1 iter: 16 14:00:43 -5.69 -4.01 -533.980978 2 1 iter: 17 14:01:47 -6.02 -3.71 -533.980997 2 1 iter: 18 14:02:50 -6.14 -3.93 -533.983132 2 1 iter: 19 14:03:54 -6.55 -4.09 -533.982062 2 1 iter: 20 14:04:58 -6.53 -4.22 -533.981830 2 1 iter: 21 14:06:02 -6.36 -4.11 -533.982702 2 1 iter: 22 14:07:06 -6.22 -4.30 -533.982504 2 1 iter: 23 14:08:10 -6.33 -4.34 -533.982213 2 1 iter: 24 14:09:14 -6.36 -4.45 -533.982762 2 1 iter: 25 14:10:18 -6.61 -4.60 -533.982834 2 1 iter: 26 14:11:22 -6.83 -4.37 -533.982286 2 1 iter: 27 14:12:26 -7.33 -4.65 -533.982616 2 1 iter: 28 14:13:29 -7.47 -4.80 -533.982709 2 1 Converged after 28 iterations. Dipole moment: (-65.195167, -52.454718, -0.439270) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.376047 Potential: -589.808335 External: +0.000000 XC: -395.034625 Entropy (-ST): -1.741249 Local: +24.354829 -------------------------- Free energy: -534.853333 Extrapolated: -533.982709 Dipole-layer corrected work functions: 5.683329, 7.016036 eV Fermi level: -6.34968 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.40929 0.42985 0 337 -6.39095 0.40115 0 338 -6.32534 0.29297 0 339 -6.27462 0.21380 1 336 -6.41051 0.43171 1 337 -6.40407 0.42181 1 338 -6.35232 0.33773 1 339 -6.30920 0.26677 No gap Forces in eV/Ang: 0 O -0.00077 0.00754 -0.33122 1 O -0.00044 -0.01758 0.44602 2 O -0.44887 -0.00625 -0.65864 3 O 0.44898 -0.00599 -0.65946 4 O -0.00887 -0.13458 0.25140 5 O 0.00485 0.00787 0.34763 6 O 0.03144 0.00336 -0.11534 7 O -0.03286 0.00305 -0.11872 8 O -0.00924 0.07952 0.00360 9 O -0.05816 0.03881 0.00550 10 O -0.01975 -0.01771 0.05005 11 O 0.03276 -0.01623 0.03763 12 O -0.03149 -0.19718 0.21014 13 O 0.13642 -0.03588 0.04591 14 O -0.00070 -0.00815 -0.32536 15 O -0.00110 0.00769 0.46644 16 O -0.45023 0.00652 -0.65675 17 O 0.45071 0.00619 -0.65687 18 O -0.01354 0.14320 0.25466 19 O 0.00792 -0.06163 0.38407 20 O -0.04247 -0.00575 -0.02253 21 O 0.03769 -0.00444 -0.02513 22 O 0.00651 -0.04424 -0.04989 23 O -0.01614 0.00642 -0.16739 24 O -0.00496 -0.02305 0.08144 25 O 0.00359 -0.06301 0.07120 26 O -0.04062 0.22163 0.05445 27 O 0.12402 0.13462 -0.00932 28 O -0.16563 0.04333 0.07122 29 O -0.00125 -0.00348 -0.31820 30 O -0.00242 -0.02838 0.34455 31 O -0.44984 0.00035 -0.66864 32 O 0.44957 0.00069 -0.66861 33 O -0.00794 -0.09798 0.22512 34 O 0.01233 0.05375 0.40523 35 O 0.02270 -0.01131 -0.10341 36 O -0.02676 -0.01319 -0.10343 37 O -0.00993 -0.03272 -0.09457 38 O -0.02260 -0.00845 0.16835 39 O 0.00721 -0.00857 0.06673 40 O 0.00876 0.01329 0.06805 41 O 0.02494 -0.02750 -0.04902 42 O -0.05393 0.19793 0.06003 43 O -0.08931 0.11110 -0.00025 44 O 0.00053 -0.00342 1.46012 45 O 0.00087 -0.00209 1.41426 46 O -0.00129 0.00174 1.42948 47 Ru -0.00030 -0.00458 1.63481 48 Ru -0.00107 0.05779 -2.43129 49 Ru 0.00429 0.06721 -0.30388 50 Ru 0.00115 0.05868 -0.30953 51 Ru 0.00549 -0.00119 -0.00523 52 Ru 0.03521 -0.01766 0.04923 53 Ru -0.08126 -0.04537 0.04990 54 Ru 0.00831 -0.10678 0.10710 55 Ru -0.00010 -0.00201 1.63107 56 Ru 0.00061 -0.02548 -2.36772 57 Ru 0.00277 -0.14795 -0.14162 58 Ru 0.00313 0.00382 -0.28628 59 Ru 0.00259 -0.00652 -0.00013 60 Ru 0.01935 0.01286 0.15790 61 Ru -0.02344 0.01919 -0.00173 62 Ru -0.00034 0.00483 1.64338 63 Ru 0.00079 -0.01580 -2.41448 64 Ru 0.00935 0.15422 -0.11716 65 Ru 0.00525 -0.06827 -0.32711 66 Ru 0.00397 -0.02174 -0.10317 67 Ru 0.01723 -0.03369 0.15235 68 Ru -0.03814 0.03491 -0.05695 69 O 0.08630 0.06151 0.17728 70 O 0.09872 -0.16897 0.00053 71 O -0.16479 -0.01756 0.09500 72 Ti -0.01934 -0.21506 -0.26591 73 Ti -0.01237 0.00756 0.15366 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196631 0.018758 20.115707 ( 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 -0.002297 -0.045536 23.370744 ( 0.0000, 0.0000, 0.0000) 9 O 3.227813 -0.021631 22.725731 ( 0.0000, 0.0000, 0.0000) 10 O 1.232723 1.545244 21.436902 ( 0.0000, 0.0000, 0.0000) 11 O 5.162822 1.545256 21.423581 ( 0.0000, 0.0000, 0.0000) 12 O 0.034777 0.034046 25.900264 ( 0.0000, 0.0000, 0.0000) 13 O 4.438685 1.540168 24.650974 ( 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 3.194461 3.056034 20.150001 ( 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 -0.012662 3.181024 23.392767 ( 0.0000, 0.0000, 0.0000) 23 O 3.219632 3.107082 22.534263 ( 0.0000, 0.0000, 0.0000) 24 O 1.244284 4.664067 21.376593 ( 0.0000, 0.0000, 0.0000) 25 O 5.153337 4.666613 21.365335 ( 0.0000, 0.0000, 0.0000) 26 O 0.027882 3.074651 25.762192 ( 0.0000, 0.0000, 0.0000) 27 O 4.416630 4.745591 24.782945 ( 0.0000, 0.0000, 0.0000) 28 O 1.976917 4.757141 24.700401 ( 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 3.195894 6.223255 20.126759 ( 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 -0.017877 6.193026 23.418688 ( 0.0000, 0.0000, 0.0000) 38 O 3.212856 6.205189 22.597465 ( 0.0000, 0.0000, 0.0000) 39 O 1.251934 7.769138 21.389219 ( 0.0000, 0.0000, 0.0000) 40 O 5.147079 7.767290 21.377667 ( 0.0000, 0.0000, 0.0000) 41 O 0.020793 6.234150 25.845069 ( 0.0000, 0.0000, 0.0000) 42 O 4.433228 7.750276 24.739925 ( 0.0000, 0.0000, 0.0000) 43 O 1.991563 7.734425 24.683696 ( 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 -0.000643 -0.011484 21.419558 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198267 1.516868 21.447812 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206667 0.021698 24.881147 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015074 1.496848 24.691248 ( 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 -0.001461 3.114252 21.442662 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199645 4.617443 21.344828 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000013 4.676909 24.767208 ( 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 -0.000472 6.218585 21.437457 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199139 7.822299 21.373986 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.015510 7.817112 24.762847 ( 0.0000, 0.0000, 0.0000) 69 O 3.089008 2.999830 26.705947 ( 0.0000, 0.0000, 0.0000) 70 O 3.080615 0.076327 26.557378 ( 0.0000, 0.0000, 0.0000) 71 O 1.969722 1.544819 24.574226 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.203062 6.185834 24.421066 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.186302 3.138105 25.071484 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:15:45 -1.73 +inf -535.422777 4 1 iter: 2 14:16:49 -1.18 -2.00 -664.066368 37 1 iter: 3 14:17:53 -1.60 -1.10 -544.570760 36 1 iter: 4 14:19:01 -1.59 -1.64 -534.463785 3 1 iter: 5 14:20:05 -2.38 -2.22 -534.172023 4 1 iter: 6 14:21:08 -2.97 -2.51 -534.077484 3 1 iter: 7 14:22:12 -3.17 -2.84 -534.041481 3 1 iter: 8 14:23:15 -3.58 -3.00 -534.035656 3 1 iter: 9 14:24:19 -3.58 -3.05 -534.056750 3 1 iter: 10 14:25:23 -3.66 -2.86 -534.020909 3 1 iter: 11 14:26:27 -4.08 -3.34 -534.031733 2 1 iter: 12 14:27:30 -4.35 -3.13 -534.023156 2 1 iter: 13 14:28:34 -4.36 -3.38 -534.021885 3 1 iter: 14 14:29:38 -4.48 -3.24 -534.019944 3 1 iter: 15 14:30:41 -4.70 -3.58 -534.018439 2 1 iter: 16 14:31:45 -4.92 -3.72 -534.016745 2 1 iter: 17 14:32:49 -5.26 -3.60 -534.029289 2 1 iter: 18 14:33:53 -5.17 -3.24 -534.016957 2 1 iter: 19 14:34:56 -5.56 -3.71 -534.017237 3 1 iter: 20 14:36:00 -5.62 -3.83 -534.017181 3 1 iter: 21 14:37:03 -5.66 -3.88 -534.017221 2 1 iter: 22 14:38:07 -5.72 -4.04 -534.017645 2 1 iter: 23 14:39:10 -5.82 -4.26 -534.018970 2 1 iter: 24 14:40:14 -6.23 -4.07 -534.016995 2 1 iter: 25 14:41:18 -6.57 -4.02 -534.018312 2 1 iter: 26 14:42:22 -6.90 -4.53 -534.018347 2 1 iter: 27 14:43:25 -6.97 -4.49 -534.018273 2 1 iter: 28 14:44:29 -7.16 -4.68 -534.018300 2 1 iter: 29 14:45:32 -7.34 -4.81 -534.018166 2 1 iter: 30 14:46:36 -7.82 -5.10 -534.018018 2 1 Converged after 30 iterations. Dipole moment: (-63.822329, -52.268254, -0.446579) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +425.620368 Potential: -588.406446 External: +0.000000 XC: -394.728761 Entropy (-ST): -1.727089 Local: +24.360366 -------------------------- Free energy: -534.881562 Extrapolated: -534.018018 Dipole-layer corrected work functions: 5.684016, 7.038897 eV Fermi level: -6.36146 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.42869 0.44135 0 337 -6.40634 0.40691 0 338 -6.33935 0.29665 0 339 -6.28804 0.21618 1 336 -6.43148 0.44549 1 337 -6.41403 0.41900 1 338 -6.36423 0.33796 1 339 -6.32044 0.26591 No gap Forces in eV/Ang: 0 O -0.00052 0.00594 -0.33338 1 O -0.00008 -0.02001 0.46011 2 O -0.44931 -0.00620 -0.65831 3 O 0.44930 -0.00597 -0.65884 4 O -0.00750 -0.16389 0.17262 5 O 0.01224 0.01670 0.35099 6 O 0.02966 0.00566 -0.11205 7 O -0.03179 0.00455 -0.11537 8 O -0.02106 0.07173 0.02792 9 O -0.08391 0.09009 0.01860 10 O -0.03564 -0.00135 0.02415 11 O 0.04901 -0.01873 0.03706 12 O -0.02973 -0.23409 0.15938 13 O 0.05946 -0.04437 0.04028 14 O -0.00041 -0.00795 -0.32619 15 O 0.00047 0.00770 0.48352 16 O -0.45076 0.00697 -0.65646 17 O 0.45142 0.00659 -0.65640 18 O -0.00862 0.13743 0.12063 19 O 0.01489 -0.07779 0.38680 20 O -0.04655 -0.01125 -0.01842 21 O 0.04153 -0.00973 -0.02250 22 O 0.01316 -0.06478 -0.02587 23 O -0.04100 -0.01752 -0.03917 24 O -0.01946 -0.00071 0.12206 25 O 0.03732 -0.02877 0.12609 26 O -0.06887 0.20673 0.07565 27 O -0.00432 0.14266 -0.00764 28 O -0.00560 0.04787 0.08520 29 O -0.00118 -0.00287 -0.31873 30 O -0.00124 -0.03065 0.35184 31 O -0.44999 -0.00005 -0.66880 32 O 0.44978 0.00026 -0.66849 33 O -0.00365 -0.06135 0.20739 34 O 0.02322 0.05144 0.39473 35 O 0.01920 -0.01334 -0.09743 36 O -0.02326 -0.01455 -0.09775 37 O 0.01857 0.00831 -0.12700 38 O 0.01072 -0.04867 -0.07786 39 O 0.00197 -0.02952 0.10904 40 O -0.00030 0.02082 0.13530 41 O 0.01318 -0.01223 -0.05806 42 O -0.13090 0.18116 0.06055 43 O -0.01986 0.05355 0.03456 44 O 0.00012 -0.00234 1.45670 45 O 0.00111 -0.00215 1.41037 46 O -0.00128 0.00067 1.42581 47 Ru -0.00007 -0.00506 1.63574 48 Ru -0.00098 0.05898 -2.43097 49 Ru 0.00212 0.07669 -0.27183 50 Ru 0.00006 0.06286 -0.30573 51 Ru 0.01645 0.00001 -0.00459 52 Ru 0.01289 -0.00045 -0.00123 53 Ru -0.03136 -0.07461 0.04744 54 Ru -0.01696 -0.10462 0.12854 55 Ru 0.00012 -0.00168 1.63175 56 Ru -0.00056 -0.02503 -2.36749 57 Ru -0.00300 -0.15148 -0.07716 58 Ru 0.00140 0.00201 -0.28260 59 Ru 0.01347 -0.02635 0.01839 60 Ru -0.00270 0.04310 0.09259 61 Ru -0.00394 0.04183 -0.07625 62 Ru -0.00010 0.00481 1.64421 63 Ru 0.00112 -0.01483 -2.41479 64 Ru 0.00558 0.15145 -0.09001 65 Ru 0.00303 -0.06948 -0.32672 66 Ru 0.00234 -0.02431 -0.09306 67 Ru 0.00651 -0.03593 0.14459 68 Ru -0.04426 0.03373 -0.09388 69 O 0.04345 0.08886 0.06706 70 O 0.09592 -0.19901 0.04181 71 O -0.04719 0.02123 -0.03013 72 Ti 0.01168 -0.16105 0.05037 73 Ti 0.01736 -0.03991 0.13620 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196196 0.015177 20.122789 ( 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 -0.004324 -0.041855 23.371857 ( 0.0000, 0.0000, 0.0000) 9 O 3.227959 -0.020607 22.729734 ( 0.0000, 0.0000, 0.0000) 10 O 1.231689 1.544478 21.442541 ( 0.0000, 0.0000, 0.0000) 11 O 5.164747 1.544185 21.426070 ( 0.0000, 0.0000, 0.0000) 12 O 0.032489 0.030401 25.915611 ( 0.0000, 0.0000, 0.0000) 13 O 4.439187 1.541119 24.656052 ( 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 3.193604 3.057160 20.158523 ( 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 -0.014252 3.180667 23.392769 ( 0.0000, 0.0000, 0.0000) 23 O 3.221793 3.105723 22.530997 ( 0.0000, 0.0000, 0.0000) 24 O 1.245049 4.662586 21.377868 ( 0.0000, 0.0000, 0.0000) 25 O 5.153471 4.664829 21.364406 ( 0.0000, 0.0000, 0.0000) 26 O 0.025738 3.079493 25.764159 ( 0.0000, 0.0000, 0.0000) 27 O 4.416510 4.749110 24.784163 ( 0.0000, 0.0000, 0.0000) 28 O 1.969916 4.755460 24.701677 ( 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 3.195338 6.219534 20.132973 ( 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 -0.019244 6.189759 23.418844 ( 0.0000, 0.0000, 0.0000) 38 O 3.213141 6.204068 22.604287 ( 0.0000, 0.0000, 0.0000) 39 O 1.252694 7.768994 21.390813 ( 0.0000, 0.0000, 0.0000) 40 O 5.147784 7.767240 21.377332 ( 0.0000, 0.0000, 0.0000) 41 O 0.022842 6.234503 25.844562 ( 0.0000, 0.0000, 0.0000) 42 O 4.430428 7.754198 24.740601 ( 0.0000, 0.0000, 0.0000) 43 O 1.986538 7.740581 24.681317 ( 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 -0.000031 -0.011856 21.419433 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199926 1.514210 21.452578 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202688 0.020556 24.886803 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011423 1.490498 24.698624 ( 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 -0.000956 3.113797 21.443554 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200669 4.615897 21.349827 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003383 4.677710 24.767894 ( 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 0.000314 6.217409 21.434730 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200257 7.821559 21.378647 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.011888 7.821923 24.763849 ( 0.0000, 0.0000, 0.0000) 69 O 3.100152 3.009286 26.722804 ( 0.0000, 0.0000, 0.0000) 70 O 3.090313 0.065093 26.564152 ( 0.0000, 0.0000, 0.0000) 71 O 1.964221 1.544539 24.595421 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.199422 6.180252 24.414322 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.183243 3.140270 25.089730 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:48:52 -2.13 +inf -534.090729 3 1 iter: 2 14:49:56 -2.82 -2.75 -534.456422 3 1 iter: 3 14:50:59 -3.08 -2.26 -534.722644 3 1 iter: 4 14:52:03 -3.40 -2.23 -534.065820 3 1 iter: 5 14:53:07 -4.20 -2.77 -534.045764 3 1 iter: 6 14:54:10 -4.53 -3.22 -534.041970 2 1 iter: 7 14:55:14 -4.67 -3.25 -534.043217 3 1 iter: 8 14:56:18 -4.67 -3.38 -534.050028 2 1 iter: 9 14:57:22 -5.02 -3.25 -534.043591 3 1 iter: 10 14:58:25 -5.20 -3.47 -534.041546 3 1 iter: 11 14:59:29 -5.03 -3.53 -534.046275 3 1 iter: 12 15:00:32 -5.03 -3.51 -534.044465 2 1 iter: 13 15:01:36 -5.19 -3.62 -534.041802 2 1 iter: 14 15:02:40 -5.62 -3.88 -534.042892 2 1 iter: 15 15:03:44 -5.98 -3.95 -534.041946 2 1 iter: 16 15:04:48 -6.10 -3.88 -534.041193 3 1 iter: 17 15:05:52 -6.54 -3.89 -534.041904 2 1 iter: 18 15:06:55 -6.55 -3.98 -534.042159 2 1 iter: 19 15:07:58 -6.42 -4.22 -534.041787 2 1 iter: 20 15:09:02 -6.31 -4.07 -534.042485 2 1 iter: 21 15:10:06 -6.41 -4.37 -534.042613 2 1 iter: 22 15:11:09 -6.72 -4.46 -534.042267 2 1 iter: 23 15:12:13 -6.67 -4.44 -534.042536 2 1 iter: 24 15:13:17 -6.69 -4.65 -534.043077 2 1 iter: 25 15:14:20 -7.11 -4.23 -534.042666 2 1 iter: 26 15:15:24 -7.53 -4.58 -534.042693 2 1 Converged after 26 iterations. Dipole moment: (-63.069893, -51.523725, -0.450978) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.971586 Potential: -587.872075 External: +0.000000 XC: -394.637374 Entropy (-ST): -1.715725 Local: +24.353033 -------------------------- Free energy: -534.900555 Extrapolated: -534.042693 Dipole-layer corrected work functions: 5.683316, 7.051543 eV Fermi level: -6.36743 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.44162 0.45161 0 337 -6.41189 0.40624 0 338 -6.34550 0.29692 0 339 -6.29533 0.21812 1 336 -6.44185 0.45194 1 337 -6.41881 0.41712 1 338 -6.37120 0.33962 1 339 -6.32634 0.26580 No gap Forces in eV/Ang: 0 O -0.00048 0.00520 -0.33384 1 O 0.00041 -0.01930 0.47390 2 O -0.44930 -0.00629 -0.65665 3 O 0.44920 -0.00605 -0.65700 4 O -0.00516 -0.15171 0.06027 5 O 0.01656 0.01393 0.35705 6 O 0.02212 0.00543 -0.10007 7 O -0.02469 0.00394 -0.10432 8 O -0.01823 0.05233 0.03803 9 O -0.08835 0.09563 0.03717 10 O -0.00140 0.00655 -0.02286 11 O 0.04080 -0.01198 0.02882 12 O -0.03226 -0.23372 0.12462 13 O -0.03175 -0.02541 0.04466 14 O -0.00026 -0.00913 -0.32563 15 O 0.00158 0.00736 0.49692 16 O -0.45088 0.00730 -0.65517 17 O 0.45152 0.00695 -0.65502 18 O -0.00040 0.11122 -0.04581 19 O 0.01814 -0.08180 0.39123 20 O -0.05038 -0.01287 -0.01480 21 O 0.04563 -0.01125 -0.01970 22 O 0.00902 -0.07337 0.01311 23 O -0.06381 -0.03284 0.08730 24 O -0.02604 0.01123 0.12232 25 O 0.04931 -0.00986 0.13726 26 O -0.07324 0.10236 0.06659 27 O -0.10620 0.10184 -0.01490 28 O 0.14515 0.03049 0.06997 29 O -0.00107 -0.00246 -0.31957 30 O -0.00040 -0.03185 0.36209 31 O -0.44998 -0.00025 -0.66753 32 O 0.44978 0.00001 -0.66711 33 O 0.00378 -0.00253 0.10519 34 O 0.02738 0.04847 0.38020 35 O 0.01395 -0.01648 -0.09022 36 O -0.01769 -0.01745 -0.09122 37 O 0.03238 0.04450 -0.12060 38 O 0.02711 -0.06140 -0.26140 39 O 0.00442 -0.04357 0.11440 40 O -0.00450 0.00692 0.14703 41 O -0.00604 0.01574 -0.07667 42 O -0.14080 0.08954 0.01499 43 O 0.03618 -0.01239 0.02681 44 O 0.00001 -0.00203 1.45780 45 O 0.00118 -0.00156 1.41225 46 O -0.00113 0.00075 1.42848 47 Ru 0.00009 -0.00508 1.63548 48 Ru -0.00100 0.05799 -2.41963 49 Ru -0.00008 0.06637 -0.21371 50 Ru -0.00059 0.06748 -0.30639 51 Ru 0.01884 0.00024 0.00566 52 Ru -0.00506 0.01394 -0.02207 53 Ru 0.00513 -0.05626 0.08868 54 Ru -0.03567 -0.06035 0.16015 55 Ru 0.00027 -0.00200 1.63127 56 Ru -0.00105 -0.02583 -2.35623 57 Ru -0.00689 -0.14265 -0.01764 58 Ru -0.00007 -0.00431 -0.28253 59 Ru 0.01577 -0.03316 0.04297 60 Ru -0.01337 0.03924 0.03781 61 Ru 0.00559 0.04510 -0.10635 62 Ru 0.00011 0.00498 1.64389 63 Ru 0.00110 -0.01253 -2.40447 64 Ru 0.00284 0.14626 -0.03052 65 Ru 0.00123 -0.06534 -0.32900 66 Ru -0.00134 -0.01209 -0.04699 67 Ru -0.00229 -0.02598 0.11556 68 Ru -0.05137 0.02068 -0.06930 69 O 0.04561 0.08322 0.17796 70 O 0.09548 -0.18135 0.03993 71 O 0.01817 0.03159 -0.05725 72 Ti 0.02354 -0.06152 0.29790 73 Ti 0.06625 -0.05953 0.03841 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195699 0.009978 20.129361 ( 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 -0.008374 -0.038039 23.373919 ( 0.0000, 0.0000, 0.0000) 9 O 3.228208 -0.019041 22.736230 ( 0.0000, 0.0000, 0.0000) 10 O 1.230661 1.543472 21.450310 ( 0.0000, 0.0000, 0.0000) 11 O 5.167867 1.542580 21.429619 ( 0.0000, 0.0000, 0.0000) 12 O 0.027715 0.024428 25.939069 ( 0.0000, 0.0000, 0.0000) 13 O 4.436508 1.542671 24.664459 ( 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 3.192604 3.057764 20.165684 ( 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 -0.017726 3.181248 23.394054 ( 0.0000, 0.0000, 0.0000) 23 O 3.224681 3.103570 22.528137 ( 0.0000, 0.0000, 0.0000) 24 O 1.245933 4.660871 21.379917 ( 0.0000, 0.0000, 0.0000) 25 O 5.154525 4.663048 21.363132 ( 0.0000, 0.0000, 0.0000) 26 O 0.020599 3.084132 25.766845 ( 0.0000, 0.0000, 0.0000) 27 O 4.412277 4.754723 24.788428 ( 0.0000, 0.0000, 0.0000) 28 O 1.964466 4.753354 24.704796 ( 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 3.194559 6.215708 20.139411 ( 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 -0.021194 6.185802 23.419466 ( 0.0000, 0.0000, 0.0000) 38 O 3.214429 6.201521 22.604314 ( 0.0000, 0.0000, 0.0000) 39 O 1.254078 7.768175 21.393596 ( 0.0000, 0.0000, 0.0000) 40 O 5.148740 7.766693 21.377209 ( 0.0000, 0.0000, 0.0000) 41 O 0.025513 6.236041 25.843606 ( 0.0000, 0.0000, 0.0000) 42 O 4.424783 7.757717 24.742770 ( 0.0000, 0.0000, 0.0000) 43 O 1.980864 7.747835 24.678817 ( 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 0.001021 -0.012646 21.419339 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201986 1.510206 21.458657 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197887 0.018628 24.898082 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004724 1.481245 24.709982 ( 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 -0.000108 3.112954 21.445865 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201928 4.613447 21.353544 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.008514 4.679398 24.768766 ( 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 0.001471 6.215895 21.431995 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201840 7.821380 21.383698 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.006056 7.829313 24.766622 ( 0.0000, 0.0000, 0.0000) 69 O 3.118964 3.025793 26.754007 ( 0.0000, 0.0000, 0.0000) 70 O 3.107175 0.045366 26.576365 ( 0.0000, 0.0000, 0.0000) 71 O 1.958660 1.544274 24.624070 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194893 6.174395 24.408828 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.179536 3.142894 25.118390 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:17:39 -1.76 +inf -536.177049 4 1 iter: 2 15:18:43 -0.92 -1.92 -723.410671 30 1 iter: 3 15:19:47 -1.42 -1.02 -547.498921 35 1 iter: 4 15:20:51 -1.44 -1.59 -534.585179 3 1 iter: 5 15:21:55 -2.18 -2.19 -534.240164 4 1 iter: 6 15:22:59 -2.72 -2.50 -534.137312 4 1 iter: 7 15:24:02 -2.82 -2.78 -534.087619 3 1 iter: 8 15:25:06 -3.33 -2.96 -534.084449 3 1 iter: 9 15:26:10 -3.47 -3.01 -534.147891 3 1 iter: 10 15:27:14 -3.51 -2.68 -534.076879 3 1 iter: 11 15:28:18 -3.80 -3.18 -534.084465 2 1 iter: 12 15:29:22 -4.11 -3.05 -534.076249 3 1 iter: 13 15:30:25 -4.19 -3.22 -534.066001 3 1 iter: 14 15:31:29 -4.59 -3.48 -534.068088 3 1 iter: 15 15:32:33 -4.58 -3.59 -534.066975 3 1 iter: 16 15:33:37 -4.59 -3.61 -534.064609 2 1 iter: 17 15:34:40 -5.08 -3.34 -534.066072 2 1 iter: 18 15:35:44 -5.28 -3.88 -534.065114 2 1 iter: 19 15:36:48 -5.59 -3.74 -534.064987 2 1 iter: 20 15:37:52 -5.46 -3.78 -534.065804 2 1 iter: 21 15:38:55 -5.42 -4.02 -534.066395 2 1 iter: 22 15:39:59 -5.92 -4.13 -534.065509 2 1 iter: 23 15:41:03 -5.93 -4.04 -534.066546 2 1 iter: 24 15:42:07 -6.25 -4.30 -534.066268 2 1 iter: 25 15:43:10 -6.27 -4.45 -534.066355 2 1 iter: 26 15:44:14 -6.72 -4.54 -534.066585 2 1 iter: 27 15:45:18 -7.09 -4.52 -534.066495 2 1 iter: 28 15:46:22 -6.75 -4.56 -534.065677 2 1 iter: 29 15:47:26 -6.61 -4.03 -534.066557 2 1 iter: 30 15:48:30 -7.08 -4.63 -534.066379 2 1 iter: 31 15:49:33 -7.44 -4.86 -534.066261 2 1 Converged after 31 iterations. Dipole moment: (-61.570492, -49.868230, -0.457843) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.122223 Potential: -586.373648 External: +0.000000 XC: -394.307562 Entropy (-ST): -1.701063 Local: +24.343258 -------------------------- Free energy: -534.916793 Extrapolated: -534.066261 Dipole-layer corrected work functions: 5.684339, 7.073394 eV Fermi level: -6.37887 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.46548 0.46929 0 337 -6.42031 0.40143 0 338 -6.35672 0.29658 0 339 -6.30786 0.21972 1 336 -6.45838 0.45929 1 337 -6.42713 0.41225 1 338 -6.38240 0.33922 1 339 -6.33727 0.26499 No gap Forces in eV/Ang: 0 O -0.00034 0.00355 -0.33510 1 O 0.00102 -0.01985 0.48927 2 O -0.44983 -0.00625 -0.65701 3 O 0.44959 -0.00599 -0.65707 4 O 0.00034 -0.10206 -0.04678 5 O 0.02487 0.01100 0.37131 6 O 0.01459 0.00464 -0.08303 7 O -0.01786 0.00249 -0.08780 8 O -0.00256 0.02606 0.05818 9 O -0.08743 0.10401 0.04980 10 O 0.04764 0.01188 -0.05187 11 O 0.01767 -0.00154 0.01338 12 O -0.03635 -0.18540 0.06683 13 O -0.10147 0.00198 0.08602 14 O 0.00007 -0.01029 -0.32515 15 O 0.00293 0.00855 0.50903 16 O -0.45163 0.00755 -0.65536 17 O 0.45224 0.00723 -0.65504 18 O 0.00748 0.05877 -0.18744 19 O 0.02459 -0.09035 0.40446 20 O -0.05373 -0.01401 -0.00929 21 O 0.04921 -0.01235 -0.01495 22 O 0.00209 -0.08728 0.05784 23 O -0.07953 -0.05410 0.17049 24 O -0.03145 0.01686 0.11693 25 O 0.04920 -0.00143 0.13955 26 O -0.08800 0.02009 0.05917 27 O -0.14371 0.05224 -0.03091 28 O 0.22332 0.00522 0.07463 29 O -0.00085 -0.00216 -0.32039 30 O 0.00067 -0.03341 0.37354 31 O -0.45061 -0.00050 -0.66804 32 O 0.45037 -0.00030 -0.66739 33 O 0.00888 0.03995 0.01826 34 O 0.03423 0.04522 0.36819 35 O 0.00960 -0.02122 -0.08122 36 O -0.01327 -0.02167 -0.08278 37 O 0.04259 0.08157 -0.10529 38 O 0.02544 -0.05784 -0.27531 39 O 0.00543 -0.05580 0.12354 40 O -0.00426 -0.00297 0.15637 41 O -0.03835 0.03985 -0.09100 42 O -0.10175 -0.01594 -0.04104 43 O 0.05559 -0.04219 0.01218 44 O -0.00022 -0.00213 1.45348 45 O 0.00121 -0.00057 1.40717 46 O -0.00093 0.00114 1.42423 47 Ru 0.00033 -0.00523 1.63566 48 Ru -0.00103 0.05948 -2.42012 49 Ru -0.00283 0.05685 -0.16251 50 Ru -0.00192 0.07571 -0.30462 51 Ru 0.01982 0.00084 0.02198 52 Ru -0.02012 0.03182 -0.04591 53 Ru 0.01951 -0.01021 0.09199 54 Ru -0.02353 0.01502 0.16618 55 Ru 0.00051 -0.00178 1.63075 56 Ru -0.00171 -0.02689 -2.35509 57 Ru -0.01174 -0.14043 0.02984 58 Ru -0.00243 -0.01205 -0.28228 59 Ru 0.01848 -0.03701 0.05816 60 Ru -0.01958 0.03266 -0.01031 61 Ru 0.03863 0.02409 -0.14994 62 Ru 0.00046 0.00472 1.64378 63 Ru 0.00107 -0.01221 -2.40433 64 Ru -0.00102 0.14418 0.02317 65 Ru -0.00128 -0.06258 -0.33215 66 Ru -0.00556 0.00586 0.00158 67 Ru -0.01173 -0.02785 0.08979 68 Ru -0.04064 -0.01016 -0.06277 69 O 0.06467 0.07881 0.00507 70 O 0.08264 -0.11271 0.06724 71 O 0.07701 0.00907 -0.09853 72 Ti 0.02353 0.05007 0.41277 73 Ti 0.08747 -0.08957 0.11102 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195316 0.003306 20.134521 ( 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 -0.011076 -0.034521 23.376524 ( 0.0000, 0.0000, 0.0000) 9 O 3.226006 -0.015458 22.741379 ( 0.0000, 0.0000, 0.0000) 10 O 1.230808 1.543030 21.454276 ( 0.0000, 0.0000, 0.0000) 11 O 5.170490 1.541401 21.432417 ( 0.0000, 0.0000, 0.0000) 12 O 0.023567 0.015117 25.956459 ( 0.0000, 0.0000, 0.0000) 13 O 4.433981 1.543321 24.671923 ( 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 3.192038 3.060710 20.168235 ( 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 -0.019847 3.179372 23.395722 ( 0.0000, 0.0000, 0.0000) 23 O 3.224532 3.101164 22.528387 ( 0.0000, 0.0000, 0.0000) 24 O 1.245751 4.660056 21.384469 ( 0.0000, 0.0000, 0.0000) 25 O 5.156275 4.661497 21.366041 ( 0.0000, 0.0000, 0.0000) 26 O 0.014980 3.089366 25.770243 ( 0.0000, 0.0000, 0.0000) 27 O 4.407556 4.760722 24.790518 ( 0.0000, 0.0000, 0.0000) 28 O 1.964417 4.752678 24.709088 ( 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 3.194230 6.213393 20.145666 ( 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 -0.021452 6.184903 23.416837 ( 0.0000, 0.0000, 0.0000) 38 O 3.215674 6.198521 22.600403 ( 0.0000, 0.0000, 0.0000) 39 O 1.255103 7.766330 21.398654 ( 0.0000, 0.0000, 0.0000) 40 O 5.149273 7.766425 21.381179 ( 0.0000, 0.0000, 0.0000) 41 O 0.026571 6.237632 25.840609 ( 0.0000, 0.0000, 0.0000) 42 O 4.418609 7.761204 24.743879 ( 0.0000, 0.0000, 0.0000) 43 O 1.977857 7.752110 24.677834 ( 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 0.002167 -0.013134 21.419757 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203095 1.508250 21.461803 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194568 0.016817 24.907279 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000235 1.474866 24.721421 ( 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 0.000881 3.111528 21.448596 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202428 4.612686 21.356948 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010931 4.681105 24.765975 ( 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 0.002133 6.214914 21.429461 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202696 7.820409 21.390125 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001268 7.834084 24.766456 ( 0.0000, 0.0000, 0.0000) 69 O 3.132790 3.038517 26.773983 ( 0.0000, 0.0000, 0.0000) 70 O 3.120605 0.029107 26.585943 ( 0.0000, 0.0000, 0.0000) 71 O 1.955641 1.544151 24.640308 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192388 6.169921 24.411138 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.178828 3.142613 25.140571 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:51:49 -2.01 +inf -534.214411 3 1 iter: 2 15:52:53 -2.18 -2.52 -545.695541 3 1 iter: 3 15:53:57 -2.33 -1.60 -534.348837 2 1 iter: 4 15:55:01 -3.00 -2.36 -534.140933 4 1 iter: 5 15:56:05 -3.85 -2.72 -534.103955 3 1 iter: 6 15:57:08 -4.25 -3.10 -534.092283 3 1 iter: 7 15:58:12 -4.39 -3.30 -534.088305 2 1 iter: 8 15:59:16 -4.63 -3.33 -534.092604 3 1 iter: 9 16:00:20 -4.66 -3.39 -534.086671 3 1 iter: 10 16:01:23 -4.90 -3.49 -534.086948 2 1 iter: 11 16:02:27 -4.90 -3.49 -534.096779 2 1 iter: 12 16:03:31 -5.06 -3.24 -534.087582 2 1 iter: 13 16:04:35 -5.28 -3.85 -534.087093 3 1 iter: 14 16:05:38 -5.59 -3.89 -534.088393 3 1 iter: 15 16:06:42 -5.96 -4.02 -534.087543 2 1 iter: 16 16:07:46 -6.10 -4.06 -534.087190 2 1 iter: 17 16:08:50 -6.44 -3.87 -534.088353 2 1 iter: 18 16:09:53 -6.40 -4.04 -534.087674 2 1 iter: 19 16:10:58 -6.48 -4.13 -534.087466 2 1 iter: 20 16:12:01 -6.48 -4.09 -534.088144 2 1 iter: 21 16:13:05 -6.53 -4.26 -534.087891 2 1 iter: 22 16:14:08 -6.49 -4.38 -534.087822 2 1 iter: 23 16:15:11 -6.47 -4.33 -534.088541 2 1 iter: 24 16:16:15 -6.79 -4.19 -534.088260 2 1 iter: 25 16:17:19 -7.00 -4.45 -534.087893 2 1 iter: 26 16:18:23 -7.19 -4.57 -534.088166 2 1 iter: 27 16:19:27 -7.16 -4.62 -534.088166 2 1 iter: 28 16:20:31 -7.28 -4.49 -534.088030 2 1 iter: 29 16:21:35 -7.50 -4.78 -534.088083 2 1 Converged after 29 iterations. Dipole moment: (-60.467108, -48.040504, -0.460643) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.811408 Potential: -585.297758 External: +0.000000 XC: -394.083000 Entropy (-ST): -1.691703 Local: +24.327118 -------------------------- Free energy: -534.933935 Extrapolated: -534.088083 Dipole-layer corrected work functions: 5.684051, 7.081601 eV Fermi level: -6.38283 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47647 0.47892 0 337 -6.42225 0.39821 0 338 -6.35872 0.29335 0 339 -6.31213 0.22018 1 336 -6.46404 0.46171 1 337 -6.42946 0.40968 1 338 -6.38666 0.33972 1 339 -6.34099 0.26461 No gap Forces in eV/Ang: 0 O -0.00032 0.00289 -0.33535 1 O 0.00148 -0.01856 0.49913 2 O -0.44904 -0.00635 -0.65713 3 O 0.44874 -0.00609 -0.65700 4 O 0.01002 0.00058 -0.15391 5 O 0.03047 0.00108 0.39006 6 O 0.00916 0.00207 -0.07343 7 O -0.01277 -0.00038 -0.07878 8 O 0.02189 -0.00342 0.04319 9 O -0.06257 0.05441 0.02799 10 O 0.06732 0.01076 -0.06811 11 O -0.02624 0.01158 -0.01603 12 O -0.03658 -0.06217 0.02073 13 O -0.12781 -0.00966 0.11507 14 O 0.00026 -0.01210 -0.32344 15 O 0.00363 0.00939 0.51320 16 O -0.45115 0.00756 -0.65533 17 O 0.45158 0.00733 -0.65489 18 O 0.01494 0.00074 -0.22576 19 O 0.02886 -0.09069 0.42249 20 O -0.05572 -0.01268 -0.00779 21 O 0.05168 -0.01101 -0.01343 22 O 0.00396 -0.08875 0.07975 23 O -0.07493 -0.05129 0.16902 24 O -0.03113 0.00875 0.08341 25 O 0.02777 0.00308 0.11428 26 O -0.08885 -0.02068 0.03252 27 O -0.07386 -0.02424 -0.03205 28 O 0.16370 -0.02895 0.07312 29 O -0.00062 -0.00237 -0.32169 30 O 0.00136 -0.03364 0.38391 31 O -0.45024 -0.00042 -0.66810 32 O 0.44994 -0.00030 -0.66737 33 O 0.02104 0.05969 -0.04391 34 O 0.03646 0.04187 0.35771 35 O 0.00712 -0.02527 -0.07861 36 O -0.01062 -0.02549 -0.08059 37 O 0.04378 0.09087 -0.06398 38 O 0.00920 -0.04350 -0.09291 39 O 0.00638 -0.05406 0.10641 40 O -0.00371 -0.01585 0.13050 41 O -0.07082 0.04437 -0.10698 42 O -0.04001 -0.10378 -0.07427 43 O 0.04625 -0.06142 0.01150 44 O -0.00024 -0.00288 1.45587 45 O 0.00114 0.00030 1.40906 46 O -0.00069 0.00264 1.42699 47 Ru 0.00050 -0.00498 1.63459 48 Ru -0.00106 0.06040 -2.41506 49 Ru -0.00461 0.03632 -0.12063 50 Ru -0.00300 0.08418 -0.30467 51 Ru 0.01684 0.00650 0.04573 52 Ru -0.01951 0.03114 -0.03213 53 Ru 0.02106 0.02960 0.10365 54 Ru -0.01804 0.04842 0.15322 55 Ru 0.00067 -0.00222 1.62886 56 Ru -0.00183 -0.02883 -2.34831 57 Ru -0.01420 -0.13278 0.04829 58 Ru -0.00430 -0.02172 -0.28190 59 Ru 0.01514 -0.03529 0.07153 60 Ru -0.01522 0.00710 -0.02137 61 Ru 0.05450 0.00178 -0.12713 62 Ru 0.00075 0.00483 1.64236 63 Ru 0.00089 -0.01195 -2.39852 64 Ru -0.00372 0.14312 0.07159 65 Ru -0.00312 -0.05703 -0.33523 66 Ru -0.00740 0.01818 0.05329 67 Ru -0.01417 -0.01306 0.05942 68 Ru -0.02195 -0.02632 -0.01709 69 O 0.01742 0.06224 0.08952 70 O 0.06460 -0.05243 0.07536 71 O 0.13184 -0.00625 -0.07420 72 Ti 0.01464 0.13783 0.32751 73 Ti 0.08711 -0.03084 0.02561 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195133 -0.002905 20.136153 ( 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 -0.014166 -0.030618 23.380431 ( 0.0000, 0.0000, 0.0000) 9 O 3.223107 -0.010909 22.748510 ( 0.0000, 0.0000, 0.0000) 10 O 1.232275 1.542558 21.458859 ( 0.0000, 0.0000, 0.0000) 11 O 5.172853 1.540213 21.435409 ( 0.0000, 0.0000, 0.0000) 12 O 0.017734 0.005139 25.979243 ( 0.0000, 0.0000, 0.0000) 13 O 4.427296 1.544265 24.684011 ( 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 3.191609 3.062487 20.166733 ( 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 -0.022759 3.176073 23.399741 ( 0.0000, 0.0000, 0.0000) 23 O 3.223880 3.097057 22.532084 ( 0.0000, 0.0000, 0.0000) 24 O 1.245232 4.658904 21.390465 ( 0.0000, 0.0000, 0.0000) 25 O 5.158674 4.659811 21.370209 ( 0.0000, 0.0000, 0.0000) 26 O 0.006545 3.094163 25.774623 ( 0.0000, 0.0000, 0.0000) 27 O 4.400244 4.766249 24.792979 ( 0.0000, 0.0000, 0.0000) 28 O 1.966556 4.750358 24.715263 ( 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 3.194188 6.211770 20.151407 ( 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 -0.021461 6.184878 23.414054 ( 0.0000, 0.0000, 0.0000) 38 O 3.217315 6.194199 22.595278 ( 0.0000, 0.0000, 0.0000) 39 O 1.256580 7.763334 21.406019 ( 0.0000, 0.0000, 0.0000) 40 O 5.150028 7.765567 21.387053 ( 0.0000, 0.0000, 0.0000) 41 O 0.026518 6.240630 25.835504 ( 0.0000, 0.0000, 0.0000) 42 O 4.410901 7.761807 24.743390 ( 0.0000, 0.0000, 0.0000) 43 O 1.974617 7.756539 24.676190 ( 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 0.003872 -0.013626 21.421237 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204233 1.505971 21.465868 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190816 0.015758 24.921335 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006353 1.467779 24.738177 ( 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 0.002328 3.109250 21.453380 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202907 4.611295 21.360133 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.013485 4.682989 24.760981 ( 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 0.002902 6.214042 21.428162 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203600 7.819247 21.398058 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.005141 7.839980 24.767173 ( 0.0000, 0.0000, 0.0000) 69 O 3.150972 3.056265 26.803379 ( 0.0000, 0.0000, 0.0000) 70 O 3.138870 0.008019 26.600154 ( 0.0000, 0.0000, 0.0000) 71 O 1.954890 1.543756 24.662752 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.188931 6.168397 24.419742 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.178956 3.142900 25.169480 ( 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 16:23:50 -1.73 +inf -535.792432 3 1 iter: 2 16:24:54 -1.08 -1.96 -687.605409 36 1 iter: 3 16:25:58 -1.52 -1.06 -545.379971 35 1 iter: 4 16:27:02 -1.54 -1.62 -534.532123 3 1 iter: 5 16:28:06 -2.38 -2.23 -534.234732 3 1 iter: 6 16:29:09 -2.91 -2.57 -534.158010 3 1 iter: 7 16:30:13 -3.12 -2.85 -534.126472 3 1 iter: 8 16:31:17 -3.53 -3.07 -534.124450 3 1 iter: 9 16:32:21 -3.53 -3.08 -534.162914 3 1 iter: 10 16:33:24 -3.68 -2.78 -534.113684 2 1 iter: 11 16:34:28 -3.95 -3.32 -534.128595 3 1 iter: 12 16:35:32 -4.27 -3.04 -534.116776 3 1 iter: 13 16:36:36 -4.28 -3.28 -534.110304 3 1 iter: 14 16:37:40 -4.70 -3.50 -534.112083 3 1 iter: 15 16:38:44 -4.56 -3.54 -534.108243 3 1 iter: 16 16:39:48 -4.71 -3.65 -534.108553 3 1 iter: 17 16:40:52 -5.14 -3.74 -534.115077 2 1 iter: 18 16:41:55 -5.18 -3.39 -534.108115 2 1 iter: 19 16:42:59 -5.65 -3.75 -534.108354 2 1 iter: 20 16:44:02 -5.75 -3.99 -534.108378 2 1 iter: 21 16:45:06 -5.47 -3.97 -534.108576 2 1 iter: 22 16:46:10 -5.82 -4.20 -534.109264 2 1 iter: 23 16:47:14 -6.03 -4.29 -534.109257 2 1 iter: 24 16:48:18 -6.36 -4.33 -534.109050 2 1 iter: 25 16:49:22 -6.52 -4.47 -534.110048 2 1 iter: 26 16:50:25 -6.89 -4.06 -534.109432 2 1 iter: 27 16:51:29 -6.70 -4.37 -534.109030 2 1 iter: 28 16:52:32 -7.06 -4.67 -534.109108 1 1 iter: 29 16:53:36 -7.43 -4.90 -534.109038 2 1 Converged after 29 iterations. Dipole moment: (-58.886677, -45.809795, -0.463920) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.227750 Potential: -583.209848 External: +0.000000 XC: -393.609609 Entropy (-ST): -1.682829 Local: +24.324082 -------------------------- Free energy: -534.950453 Extrapolated: -534.109038 Dipole-layer corrected work functions: 5.684618, 7.092111 eV Fermi level: -6.38836 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48882 0.48797 0 337 -6.42540 0.39436 0 338 -6.36210 0.28981 0 339 -6.31762 0.22011 1 336 -6.47105 0.46379 1 337 -6.43282 0.40622 1 338 -6.39153 0.33861 1 339 -6.34632 0.26427 No gap Forces in eV/Ang: 0 O -0.00022 0.00243 -0.33539 1 O 0.00178 -0.01785 0.50690 2 O -0.44941 -0.00662 -0.65761 3 O 0.44902 -0.00638 -0.65723 4 O 0.01209 0.07897 -0.15537 5 O 0.03897 -0.01287 0.42457 6 O 0.00611 -0.00076 -0.06741 7 O -0.01028 -0.00359 -0.07311 8 O 0.02903 -0.01736 0.04488 9 O -0.04198 -0.00748 0.01630 10 O 0.06811 0.00874 -0.08347 11 O -0.06967 0.02260 -0.05543 12 O -0.07844 -0.01763 -0.12386 13 O -0.07847 -0.05438 0.14303 14 O 0.00054 -0.01460 -0.32135 15 O 0.00425 0.01075 0.51294 16 O -0.45193 0.00738 -0.65529 17 O 0.45210 0.00723 -0.65470 18 O 0.02426 -0.04121 -0.16948 19 O 0.03547 -0.09285 0.45363 20 O -0.05685 -0.00966 -0.00715 21 O 0.05331 -0.00785 -0.01240 22 O 0.02553 -0.08619 0.08265 23 O -0.06439 -0.01894 0.08959 24 O -0.03040 -0.01139 0.04976 25 O 0.00062 0.00024 0.08420 26 O -0.05327 -0.04340 0.02378 27 O 0.07931 -0.08496 -0.02275 28 O 0.03175 -0.06175 0.10371 29 O -0.00027 -0.00327 -0.32168 30 O 0.00193 -0.03327 0.39431 31 O -0.45112 0.00001 -0.66838 32 O 0.45069 0.00003 -0.66756 33 O 0.03623 0.07139 -0.07224 34 O 0.03924 0.03803 0.35619 35 O 0.00727 -0.03151 -0.07809 36 O -0.01067 -0.03136 -0.07995 37 O 0.04253 0.09519 -0.01010 38 O -0.01009 -0.02509 0.17122 39 O -0.00869 -0.03184 0.07678 40 O 0.00426 -0.02710 0.09542 41 O -0.10931 0.03854 -0.11442 42 O 0.00999 -0.13165 -0.07246 43 O 0.01098 -0.04137 0.02857 44 O -0.00035 -0.00406 1.45225 45 O 0.00095 0.00096 1.40381 46 O -0.00043 0.00469 1.42253 47 Ru 0.00072 -0.00440 1.63660 48 Ru -0.00103 0.06252 -2.41953 49 Ru -0.00560 0.02080 -0.08889 50 Ru -0.00489 0.09411 -0.29940 51 Ru 0.00984 0.00623 0.06443 52 Ru -0.01052 0.01724 -0.04030 53 Ru -0.00019 0.07047 0.10059 54 Ru 0.02207 0.07558 0.09214 55 Ru 0.00090 -0.00316 1.62992 56 Ru -0.00188 -0.03144 -2.34924 57 Ru -0.01598 -0.13400 0.05102 58 Ru -0.00688 -0.03120 -0.27717 59 Ru 0.00408 -0.02451 0.05043 60 Ru -0.00517 -0.03185 -0.02038 61 Ru 0.06569 -0.03702 -0.07249 62 Ru 0.00111 0.00518 1.64350 63 Ru 0.00076 -0.01226 -2.40095 64 Ru -0.00592 0.14602 0.12380 65 Ru -0.00548 -0.05172 -0.33457 66 Ru -0.00981 0.02859 0.08626 67 Ru -0.00942 0.02359 0.01320 68 Ru 0.01227 -0.03667 0.01954 69 O 0.00432 0.02641 0.06330 70 O 0.01526 -0.01760 0.06163 71 O 0.05174 0.03666 -0.00642 72 Ti 0.01060 0.18851 0.10456 73 Ti 0.06526 0.01441 -0.09821 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195261 -0.004681 20.134855 ( 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 -0.012615 -0.028893 23.382272 ( 0.0000, 0.0000, 0.0000) 9 O 3.219360 -0.008114 22.749055 ( 0.0000, 0.0000, 0.0000) 10 O 1.234287 1.543057 21.455375 ( 0.0000, 0.0000, 0.0000) 11 O 5.171742 1.540669 21.434680 ( 0.0000, 0.0000, 0.0000) 12 O 0.016671 -0.000616 25.976991 ( 0.0000, 0.0000, 0.0000) 13 O 4.426113 1.542599 24.687505 ( 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 3.192132 3.065196 20.162483 ( 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 -0.020869 3.170736 23.401626 ( 0.0000, 0.0000, 0.0000) 23 O 3.220031 3.095527 22.537293 ( 0.0000, 0.0000, 0.0000) 24 O 1.243782 4.658942 21.394970 ( 0.0000, 0.0000, 0.0000) 25 O 5.159507 4.659207 21.376478 ( 0.0000, 0.0000, 0.0000) 26 O 0.004817 3.096458 25.776927 ( 0.0000, 0.0000, 0.0000) 27 O 4.401028 4.765871 24.789378 ( 0.0000, 0.0000, 0.0000) 28 O 1.970406 4.749571 24.718302 ( 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 3.195218 6.213071 20.153107 ( 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 -0.019225 6.188631 23.410022 ( 0.0000, 0.0000, 0.0000) 38 O 3.217175 6.192614 22.598025 ( 0.0000, 0.0000, 0.0000) 39 O 1.256283 7.761555 21.410828 ( 0.0000, 0.0000, 0.0000) 40 O 5.149940 7.765425 21.393578 ( 0.0000, 0.0000, 0.0000) 41 O 0.023541 6.241454 25.830514 ( 0.0000, 0.0000, 0.0000) 42 O 4.408922 7.761272 24.740082 ( 0.0000, 0.0000, 0.0000) 43 O 1.975809 7.755024 24.676851 ( 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 0.004479 -0.013171 21.423023 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203683 1.507508 21.464222 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191008 0.016536 24.923137 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005356 1.469395 24.744130 ( 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 0.002805 3.107786 21.455241 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202323 4.612244 21.362728 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.010884 4.682883 24.755351 ( 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 0.002474 6.214527 21.428675 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203051 7.818080 21.402660 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.005535 7.838452 24.764390 ( 0.0000, 0.0000, 0.0000) 69 O 3.148869 3.055829 26.801070 ( 0.0000, 0.0000, 0.0000) 70 O 3.138682 0.007272 26.600332 ( 0.0000, 0.0000, 0.0000) 71 O 1.956584 1.544999 24.659696 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.189642 6.171022 24.430774 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.182727 3.141140 25.165091 ( 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 16:55:53 -2.59 +inf -534.171219 3 1 iter: 2 16:56:57 -2.73 -2.82 -537.437944 3 1 iter: 3 16:58:01 -3.00 -1.81 -534.160113 3 1 iter: 4 16:59:05 -3.66 -2.83 -534.128086 3 1 iter: 5 17:00:08 -4.46 -3.16 -534.122544 3 1 iter: 6 17:01:12 -4.79 -3.43 -534.120296 2 1 iter: 7 17:02:15 -5.06 -3.50 -534.116290 3 1 iter: 8 17:03:19 -5.28 -3.54 -534.118090 2 1 iter: 9 17:04:23 -5.32 -3.66 -534.118509 2 1 iter: 10 17:05:27 -5.57 -3.64 -534.117014 3 1 iter: 11 17:06:31 -5.63 -3.66 -534.117358 3 1 iter: 12 17:07:35 -5.72 -3.86 -534.118254 2 1 iter: 13 17:08:38 -5.82 -3.79 -534.115547 2 1 iter: 14 17:09:42 -6.27 -3.90 -534.117092 2 1 iter: 15 17:10:46 -6.64 -4.16 -534.116885 2 1 iter: 16 17:11:49 -6.52 -4.26 -534.116486 2 1 iter: 17 17:12:53 -6.95 -4.19 -534.116558 2 1 iter: 18 17:13:57 -7.25 -4.43 -534.116862 2 1 iter: 19 17:15:01 -7.23 -4.42 -534.116435 2 1 iter: 20 17:16:05 -7.15 -4.46 -534.116663 2 1 iter: 21 17:17:08 -7.16 -4.72 -534.116628 2 1 iter: 22 17:18:11 -7.58 -4.94 -534.116581 2 1 Converged after 22 iterations. Dipole moment: (-59.085363, -45.590603, -0.461464) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.030725 Potential: -583.063754 External: +0.000000 XC: -393.557172 Entropy (-ST): -1.686688 Local: +24.316963 -------------------------- Free energy: -534.959925 Extrapolated: -534.116581 Dipole-layer corrected work functions: 5.684733, 7.084775 eV Fermi level: -6.38475 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48251 0.48441 0 337 -6.42339 0.39693 0 338 -6.35706 0.28747 0 339 -6.31302 0.21866 1 336 -6.46612 0.46193 1 337 -6.43046 0.40821 1 338 -6.38784 0.33847 1 339 -6.34289 0.26456 No gap Forces in eV/Ang: 0 O -0.00028 0.00338 -0.33526 1 O 0.00176 -0.01587 0.50436 2 O -0.44977 -0.00648 -0.65811 3 O 0.44944 -0.00627 -0.65773 4 O 0.01063 0.08450 -0.09726 5 O 0.03862 -0.02309 0.44300 6 O 0.00575 -0.00227 -0.06873 7 O -0.00983 -0.00472 -0.07399 8 O 0.02829 -0.01633 0.03854 9 O -0.03984 -0.02225 0.01512 10 O 0.04581 -0.00711 -0.07921 11 O -0.06226 0.01266 -0.04384 12 O -0.07873 0.02896 -0.07585 13 O -0.02020 -0.05634 0.15267 14 O 0.00049 -0.01592 -0.32191 15 O 0.00372 0.01133 0.50563 16 O -0.45234 0.00728 -0.65543 17 O 0.45229 0.00718 -0.65487 18 O 0.02697 -0.04106 -0.06288 19 O 0.03480 -0.08586 0.46484 20 O -0.05550 -0.00621 -0.01125 21 O 0.05255 -0.00423 -0.01477 22 O 0.03159 -0.05551 0.06598 23 O -0.03824 -0.00232 -0.01077 24 O -0.03065 -0.01752 0.03796 25 O -0.01310 -0.00114 0.06078 26 O -0.04313 -0.03024 0.00661 27 O 0.11526 -0.08965 -0.00932 28 O -0.03458 -0.06330 0.11402 29 O -0.00007 -0.00404 -0.32369 30 O 0.00141 -0.03248 0.39698 31 O -0.45167 -0.00011 -0.66842 32 O 0.45120 -0.00014 -0.66773 33 O 0.02947 0.05250 -0.05440 34 O 0.03477 0.03573 0.36388 35 O 0.00848 -0.03294 -0.08321 36 O -0.01149 -0.03310 -0.08414 37 O 0.03401 0.05121 0.03028 38 O -0.02374 -0.00205 0.26390 39 O -0.02510 -0.00808 0.04497 40 O 0.01193 -0.03130 0.06552 41 O -0.10104 0.01852 -0.10350 42 O 0.05632 -0.10573 -0.05548 43 O -0.03254 -0.01859 0.04155 44 O -0.00022 -0.00512 1.45488 45 O 0.00070 0.00205 1.40651 46 O -0.00030 0.00507 1.42516 47 Ru 0.00066 -0.00403 1.63572 48 Ru -0.00098 0.06247 -2.42189 49 Ru -0.00541 0.00924 -0.08343 50 Ru -0.00489 0.09493 -0.29719 51 Ru 0.00007 0.01092 0.06585 52 Ru -0.00320 0.00504 -0.02347 53 Ru -0.02016 0.06469 0.01025 54 Ru 0.02002 0.04047 0.00233 55 Ru 0.00086 -0.00315 1.62917 56 Ru -0.00123 -0.03289 -2.35188 57 Ru -0.01423 -0.12869 0.03317 58 Ru -0.00680 -0.03415 -0.27614 59 Ru -0.00540 -0.01659 0.02871 60 Ru -0.00056 -0.03417 -0.01241 61 Ru 0.04457 -0.05448 0.01343 62 Ru 0.00105 0.00492 1.64277 63 Ru 0.00058 -0.01239 -2.40306 64 Ru -0.00427 0.14695 0.14225 65 Ru -0.00543 -0.04756 -0.33369 66 Ru -0.00689 0.01901 0.08793 67 Ru -0.00329 0.04247 -0.01846 68 Ru 0.02469 -0.02215 0.00938 69 O 0.02093 0.03638 0.00587 70 O 0.01323 -0.02208 0.13185 71 O 0.02953 0.00332 0.04181 72 Ti 0.01421 0.12929 -0.03831 73 Ti 0.04048 0.04716 -0.00902 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195473 -0.005762 20.132496 ( 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 -0.011786 -0.025918 23.386121 ( 0.0000, 0.0000, 0.0000) 9 O 3.214859 -0.004927 22.752950 ( 0.0000, 0.0000, 0.0000) 10 O 1.237385 1.543009 21.453175 ( 0.0000, 0.0000, 0.0000) 11 O 5.170236 1.540850 21.434330 ( 0.0000, 0.0000, 0.0000) 12 O 0.012366 -0.007072 25.982331 ( 0.0000, 0.0000, 0.0000) 13 O 4.422139 1.540804 24.698310 ( 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 3.192921 3.066236 20.157980 ( 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 -0.019495 3.164028 23.406128 ( 0.0000, 0.0000, 0.0000) 23 O 3.216547 3.092501 22.543185 ( 0.0000, 0.0000, 0.0000) 24 O 1.241981 4.657854 21.400944 ( 0.0000, 0.0000, 0.0000) 25 O 5.160477 4.657998 21.383425 ( 0.0000, 0.0000, 0.0000) 26 O 0.000421 3.098656 25.780473 ( 0.0000, 0.0000, 0.0000) 27 O 4.401609 4.764405 24.786422 ( 0.0000, 0.0000, 0.0000) 28 O 1.972710 4.745685 24.724597 ( 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 3.196615 6.214519 20.155142 ( 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 -0.016982 6.192117 23.407422 ( 0.0000, 0.0000, 0.0000) 38 O 3.217004 6.190022 22.606140 ( 0.0000, 0.0000, 0.0000) 39 O 1.255905 7.759273 21.417669 ( 0.0000, 0.0000, 0.0000) 40 O 5.150584 7.764252 21.401442 ( 0.0000, 0.0000, 0.0000) 41 O 0.019029 6.243589 25.822826 ( 0.0000, 0.0000, 0.0000) 42 O 4.406319 7.758200 24.734949 ( 0.0000, 0.0000, 0.0000) 43 O 1.974257 7.755778 24.676670 ( 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 0.005544 -0.012697 21.426434 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203683 1.507786 21.464516 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189157 0.018641 24.929477 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006842 1.468940 24.754954 ( 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 0.003528 3.105521 21.458801 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202094 4.611485 21.366228 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.009287 4.681993 24.749740 ( 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 0.002308 6.214913 21.430741 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202948 7.817608 21.408534 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.007728 7.839227 24.762859 ( 0.0000, 0.0000, 0.0000) 69 O 3.154649 3.062574 26.810018 ( 0.0000, 0.0000, 0.0000) 70 O 3.144868 -0.000727 26.608582 ( 0.0000, 0.0000, 0.0000) 71 O 1.957598 1.546137 24.670570 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.188653 6.175801 24.443256 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.186333 3.141376 25.172019 ( 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 17:20:27 -2.27 +inf -534.183994 3 1 iter: 2 17:21:31 -2.39 -2.60 -541.790414 3 1 iter: 3 17:22:35 -2.60 -1.68 -534.139312 3 1 iter: 4 17:23:38 -3.41 -2.92 -534.143311 3 1 iter: 5 17:24:42 -4.13 -2.95 -534.130823 3 1 iter: 6 17:25:45 -4.56 -3.32 -534.127981 3 1 iter: 7 17:26:49 -4.61 -3.42 -534.124804 2 1 iter: 8 17:27:53 -4.89 -3.49 -534.126813 2 1 iter: 9 17:28:56 -5.05 -3.55 -534.123236 2 1 iter: 10 17:30:00 -5.38 -3.51 -534.124606 2 1 iter: 11 17:31:03 -5.41 -3.72 -534.127698 3 1 iter: 12 17:32:07 -5.34 -3.60 -534.125344 3 1 iter: 13 17:33:10 -5.57 -3.86 -534.123855 2 1 iter: 14 17:34:14 -5.95 -3.88 -534.124956 2 1 iter: 15 17:35:18 -6.39 -4.12 -534.124443 2 1 iter: 16 17:36:22 -6.55 -4.18 -534.124319 2 1 iter: 17 17:37:25 -6.62 -4.13 -534.124951 2 1 iter: 18 17:38:29 -6.92 -4.23 -534.124636 2 1 iter: 19 17:39:32 -6.90 -4.38 -534.124489 2 1 iter: 20 17:40:36 -6.76 -4.29 -534.125133 2 1 iter: 21 17:41:40 -6.87 -4.43 -534.125035 2 1 iter: 22 17:42:44 -7.11 -4.58 -534.124917 2 1 iter: 23 17:43:47 -7.35 -4.81 -534.125123 2 1 iter: 24 17:44:50 -7.50 -4.56 -534.124919 2 1 Converged after 24 iterations. Dipole moment: (-58.633677, -44.991362, -0.462538) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.637765 Potential: -581.945539 External: +0.000000 XC: -393.293470 Entropy (-ST): -1.688439 Local: +24.320545 -------------------------- Free energy: -534.969138 Extrapolated: -534.124919 Dipole-layer corrected work functions: 5.683928, 7.087228 eV Fermi level: -6.38558 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48223 0.48294 0 337 -6.42549 0.39898 0 338 -6.35679 0.28569 0 339 -6.31331 0.21788 1 336 -6.46668 0.46155 1 337 -6.43221 0.40968 1 338 -6.38887 0.33882 1 339 -6.34381 0.26472 No gap Forces in eV/Ang: 0 O -0.00027 0.00485 -0.33409 1 O 0.00173 -0.01428 0.50509 2 O -0.44883 -0.00645 -0.65753 3 O 0.44854 -0.00628 -0.65716 4 O 0.01012 0.07484 -0.00410 5 O 0.03968 -0.03734 0.48080 6 O 0.00765 -0.00340 -0.07253 7 O -0.01140 -0.00542 -0.07735 8 O 0.02963 -0.00425 0.02328 9 O -0.06441 -0.03188 0.04452 10 O -0.00494 -0.01877 -0.06527 11 O -0.04456 0.00186 -0.02963 12 O -0.06320 0.07725 -0.06079 13 O 0.05132 -0.03877 0.14915 14 O 0.00051 -0.01819 -0.32092 15 O 0.00325 0.01187 0.50263 16 O -0.45153 0.00716 -0.65451 17 O 0.45118 0.00711 -0.65403 18 O 0.02625 -0.03232 0.08023 19 O 0.03477 -0.08045 0.49045 20 O -0.05424 -0.00254 -0.01335 21 O 0.05237 -0.00019 -0.01468 22 O 0.02309 -0.03400 0.02857 23 O -0.02714 0.00931 -0.10757 24 O -0.02028 -0.01433 0.02353 25 O -0.02587 -0.01089 0.03197 26 O -0.01985 -0.01675 0.00282 27 O 0.12634 -0.07193 0.00769 28 O -0.07459 -0.02398 0.13029 29 O 0.00021 -0.00523 -0.32398 30 O 0.00077 -0.03193 0.40165 31 O -0.45093 -0.00011 -0.66753 32 O 0.45041 -0.00020 -0.66704 33 O 0.01433 0.02544 -0.02814 34 O 0.03140 0.03288 0.38427 35 O 0.01152 -0.03574 -0.08719 36 O -0.01378 -0.03631 -0.08698 37 O 0.01810 0.00195 0.07905 38 O -0.04720 0.03954 0.24405 39 O -0.03946 0.02330 0.00143 40 O 0.01165 -0.01291 0.04330 41 O -0.06414 -0.00829 -0.04274 42 O 0.09648 -0.04596 -0.01496 43 O -0.06162 0.00854 0.06759 44 O -0.00017 -0.00622 1.45844 45 O 0.00041 0.00296 1.40976 46 O -0.00011 0.00539 1.42791 47 Ru 0.00068 -0.00342 1.63703 48 Ru -0.00083 0.06292 -2.41844 49 Ru -0.00523 0.00106 -0.08123 50 Ru -0.00584 0.09689 -0.28806 51 Ru -0.01331 0.01435 0.04793 52 Ru 0.00558 -0.01329 -0.01313 53 Ru -0.03047 0.01434 0.06489 54 Ru 0.02186 0.01388 -0.06825 55 Ru 0.00089 -0.00347 1.63052 56 Ru -0.00055 -0.03476 -2.34805 57 Ru -0.01222 -0.12702 0.01651 58 Ru -0.00748 -0.03625 -0.26654 59 Ru -0.01923 -0.00810 -0.00425 60 Ru 0.00072 -0.02084 0.00538 61 Ru 0.02385 -0.05540 0.08416 62 Ru 0.00108 0.00477 1.64383 63 Ru 0.00050 -0.01220 -2.39904 64 Ru -0.00209 0.15037 0.17388 65 Ru -0.00624 -0.04361 -0.32365 66 Ru -0.00534 -0.00566 0.07259 67 Ru 0.00253 0.05669 -0.03519 68 Ru 0.03203 -0.01771 0.00634 69 O 0.00000 0.01602 -0.04249 70 O 0.03793 -0.06248 0.05628 71 O -0.01314 0.00995 0.05488 72 Ti 0.02461 0.02475 -0.17481 73 Ti 0.02229 0.08528 0.02929 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195807 -0.004879 20.130579 ( 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 -0.011501 -0.024450 23.389057 ( 0.0000, 0.0000, 0.0000) 9 O 3.211489 -0.003906 22.757016 ( 0.0000, 0.0000, 0.0000) 10 O 1.239090 1.542513 21.451816 ( 0.0000, 0.0000, 0.0000) 11 O 5.168786 1.540849 21.433821 ( 0.0000, 0.0000, 0.0000) 12 O 0.007768 -0.009252 25.987004 ( 0.0000, 0.0000, 0.0000) 13 O 4.419498 1.539385 24.708736 ( 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 3.193803 3.065367 20.156517 ( 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 -0.019134 3.160143 23.409764 ( 0.0000, 0.0000, 0.0000) 23 O 3.214645 3.090680 22.544471 ( 0.0000, 0.0000, 0.0000) 24 O 1.240746 4.656778 21.404611 ( 0.0000, 0.0000, 0.0000) 25 O 5.160692 4.657080 21.387261 ( 0.0000, 0.0000, 0.0000) 26 O -0.003431 3.099128 25.782683 ( 0.0000, 0.0000, 0.0000) 27 O 4.403281 4.762565 24.786177 ( 0.0000, 0.0000, 0.0000) 28 O 1.972401 4.742556 24.731238 ( 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 3.197590 6.215760 20.155481 ( 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 -0.015748 6.193747 23.408112 ( 0.0000, 0.0000, 0.0000) 38 O 3.216280 6.188981 22.613675 ( 0.0000, 0.0000, 0.0000) 39 O 1.255218 7.758286 21.421706 ( 0.0000, 0.0000, 0.0000) 40 O 5.151295 7.763132 21.406295 ( 0.0000, 0.0000, 0.0000) 41 O 0.015451 6.245125 25.817799 ( 0.0000, 0.0000, 0.0000) 42 O 4.406041 7.754964 24.732281 ( 0.0000, 0.0000, 0.0000) 43 O 1.971656 7.757154 24.677598 ( 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 0.006031 -0.012350 21.429303 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203997 1.507061 21.465075 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187110 0.020065 24.936822 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.008389 1.468115 24.761111 ( 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 0.003669 3.104039 21.461193 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202149 4.610024 21.367590 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.008588 4.680577 24.748446 ( 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 0.002265 6.214949 21.433500 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203145 7.818766 21.410951 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.009079 7.840290 24.763196 ( 0.0000, 0.0000, 0.0000) 69 O 3.161061 3.069365 26.819532 ( 0.0000, 0.0000, 0.0000) 70 O 3.151741 -0.009318 26.616179 ( 0.0000, 0.0000, 0.0000) 71 O 1.957755 1.547004 24.681403 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.188040 6.179354 24.446560 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.188209 3.143605 25.180827 ( 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 17:47:06 -2.48 +inf -534.683093 3 1 iter: 2 17:48:10 -1.62 -2.18 -589.439477 36 1 iter: 3 17:49:14 -2.07 -1.28 -538.997150 33 1 iter: 4 17:50:18 -2.18 -1.80 -534.189993 4 1 iter: 5 17:51:22 -2.93 -2.79 -534.150671 3 1 iter: 6 17:52:25 -3.40 -3.06 -534.136762 3 1 iter: 7 17:53:29 -3.77 -3.39 -534.133352 3 1 iter: 8 17:54:32 -4.45 -3.19 -534.143840 3 1 iter: 9 17:55:36 -4.55 -3.22 -534.138018 3 1 iter: 10 17:56:39 -4.56 -3.38 -534.136872 3 1 iter: 11 17:57:42 -4.93 -3.43 -534.137177 2 1 iter: 12 17:58:46 -5.17 -3.40 -534.133814 2 1 iter: 13 17:59:49 -4.97 -3.69 -534.129593 3 1 iter: 14 18:00:53 -5.25 -3.34 -534.133621 3 1 iter: 15 18:01:57 -5.57 -3.73 -534.131267 2 1 iter: 16 18:03:00 -5.60 -4.11 -534.130773 2 1 iter: 17 18:04:04 -5.89 -3.98 -534.131112 2 1 iter: 18 18:05:07 -6.26 -4.20 -534.130989 2 1 iter: 19 18:06:11 -6.66 -4.09 -534.131147 2 1 iter: 20 18:07:14 -6.38 -4.27 -534.131990 2 1 iter: 21 18:08:18 -6.95 -4.37 -534.131556 2 1 iter: 22 18:09:22 -6.66 -4.64 -534.131884 2 1 iter: 23 18:10:25 -7.11 -4.55 -534.131905 2 1 iter: 24 18:11:29 -7.55 -4.50 -534.131603 2 1 Converged after 24 iterations. Dipole moment: (-58.032611, -44.476698, -0.462900) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.867692 Potential: -581.336464 External: +0.000000 XC: -393.140249 Entropy (-ST): -1.688960 Local: +24.321898 -------------------------- Free energy: -534.976083 Extrapolated: -534.131603 Dipole-layer corrected work functions: 5.685476, 7.089875 eV Fermi level: -6.38768 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48427 0.48288 0 337 -6.42734 0.39858 0 338 -6.35957 0.28680 0 339 -6.31599 0.21872 1 336 -6.46914 0.46207 1 337 -6.43382 0.40891 1 338 -6.39025 0.33762 1 339 -6.34593 0.26475 No gap Forces in eV/Ang: 0 O -0.00020 0.00548 -0.33639 1 O 0.00170 -0.01435 0.50530 2 O -0.44919 -0.00662 -0.65940 3 O 0.44888 -0.00648 -0.65908 4 O 0.01151 0.04267 0.04288 5 O 0.03955 -0.04562 0.50336 6 O 0.01029 -0.00314 -0.07834 7 O -0.01355 -0.00479 -0.08208 8 O 0.02835 0.00799 0.01929 9 O -0.06125 -0.02167 0.03439 10 O -0.03300 -0.02109 -0.04959 11 O -0.02206 -0.00670 -0.00985 12 O -0.04868 0.07047 -0.04575 13 O 0.04984 -0.03631 0.10030 14 O 0.00059 -0.01962 -0.32325 15 O 0.00283 0.01185 0.50086 16 O -0.45193 0.00727 -0.65613 17 O 0.45137 0.00722 -0.65576 18 O 0.02184 -0.01017 0.12276 19 O 0.03454 -0.07871 0.50277 20 O -0.05356 -0.00116 -0.01501 21 O 0.05258 0.00130 -0.01418 22 O 0.02121 -0.02833 0.00626 23 O -0.03455 0.00261 -0.12381 24 O -0.00430 -0.00841 0.01846 25 O -0.02642 -0.01468 0.03761 26 O 0.00479 -0.01311 0.01755 27 O 0.07330 -0.03874 -0.00947 28 O -0.05118 0.02561 0.10636 29 O 0.00040 -0.00586 -0.32661 30 O 0.00039 -0.03152 0.40196 31 O -0.45125 -0.00010 -0.66922 32 O 0.45069 -0.00022 -0.66890 33 O 0.00332 0.00890 0.00755 34 O 0.03016 0.03090 0.40203 35 O 0.01395 -0.03675 -0.09079 36 O -0.01555 -0.03755 -0.08951 37 O 0.01081 -0.02552 0.07803 38 O -0.04039 0.04877 0.11780 39 O -0.03211 0.02929 -0.01367 40 O 0.00397 0.00780 0.03831 41 O -0.04077 -0.01709 -0.00261 42 O 0.07260 -0.00036 0.01334 43 O -0.04780 0.01491 0.08697 44 O -0.00016 -0.00672 1.45464 45 O 0.00023 0.00288 1.40546 46 O -0.00000 0.00557 1.42300 47 Ru 0.00068 -0.00348 1.63345 48 Ru -0.00061 0.06331 -2.42993 49 Ru -0.00526 0.00124 -0.09505 50 Ru -0.00645 0.09644 -0.28280 51 Ru -0.02179 0.01438 0.02303 52 Ru 0.00070 -0.01795 -0.00701 53 Ru -0.01216 -0.03741 0.04871 54 Ru 0.02144 0.00275 -0.09540 55 Ru 0.00090 -0.00367 1.62696 56 Ru -0.00009 -0.03501 -2.35866 57 Ru -0.01060 -0.12837 0.00596 58 Ru -0.00788 -0.03425 -0.26033 59 Ru -0.02460 0.00015 -0.02646 60 Ru -0.00562 0.01330 0.01332 61 Ru 0.01132 -0.03362 0.09914 62 Ru 0.00108 0.00511 1.64008 63 Ru 0.00051 -0.01240 -2.41024 64 Ru -0.00082 0.15367 0.18219 65 Ru -0.00671 -0.04305 -0.31647 66 Ru -0.00434 -0.02489 0.05102 67 Ru -0.00010 0.04151 -0.02216 68 Ru 0.02924 -0.02076 0.00383 69 O -0.00173 0.02098 -0.05592 70 O 0.01691 -0.09772 0.02588 71 O -0.01757 -0.04830 0.06400 72 Ti 0.03177 -0.03414 -0.14062 73 Ti 0.02560 0.08577 0.02690 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196496 -0.003318 20.129095 ( 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 -0.011153 -0.023145 23.392849 ( 0.0000, 0.0000, 0.0000) 9 O 3.206730 -0.003424 22.762385 ( 0.0000, 0.0000, 0.0000) 10 O 1.240199 1.541463 21.449667 ( 0.0000, 0.0000, 0.0000) 11 O 5.166965 1.540599 21.433171 ( 0.0000, 0.0000, 0.0000) 12 O 0.000698 -0.010672 25.992530 ( 0.0000, 0.0000, 0.0000) 13 O 4.416785 1.536849 24.722933 ( 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 3.195253 3.064080 20.157034 ( 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 -0.018928 3.155827 23.414133 ( 0.0000, 0.0000, 0.0000) 23 O 3.211876 3.088775 22.542528 ( 0.0000, 0.0000, 0.0000) 24 O 1.239381 4.655441 21.409127 ( 0.0000, 0.0000, 0.0000) 25 O 5.160537 4.655801 21.392272 ( 0.0000, 0.0000, 0.0000) 26 O -0.008569 3.099302 25.785617 ( 0.0000, 0.0000, 0.0000) 27 O 4.406006 4.760611 24.786969 ( 0.0000, 0.0000, 0.0000) 28 O 1.971023 4.740043 24.741628 ( 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 3.198696 6.217343 20.156006 ( 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 -0.014287 6.194917 23.410582 ( 0.0000, 0.0000, 0.0000) 38 O 3.214926 6.188568 22.622001 ( 0.0000, 0.0000, 0.0000) 39 O 1.254049 7.757584 21.426131 ( 0.0000, 0.0000, 0.0000) 40 O 5.152126 7.761996 21.412499 ( 0.0000, 0.0000, 0.0000) 41 O 0.010660 6.246749 25.812198 ( 0.0000, 0.0000, 0.0000) 42 O 4.406547 7.751401 24.730846 ( 0.0000, 0.0000, 0.0000) 43 O 1.967691 7.759217 24.681101 ( 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 0.006129 -0.011830 21.432890 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204410 1.505507 21.465597 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.184528 0.020368 24.947303 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010152 1.466753 24.766238 ( 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 0.003333 3.102443 21.463537 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202152 4.608500 21.368404 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.007778 4.678563 24.749533 ( 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 0.002201 6.214407 21.437698 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203448 7.821279 21.412901 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.010253 7.841410 24.764409 ( 0.0000, 0.0000, 0.0000) 69 O 3.170145 3.079252 26.832308 ( 0.0000, 0.0000, 0.0000) 70 O 3.161368 -0.023314 26.626544 ( 0.0000, 0.0000, 0.0000) 71 O 1.957756 1.546323 24.694996 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.188143 6.182497 24.445701 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.190549 3.148038 25.193732 ( 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 18:13:45 -2.28 +inf -534.181370 3 1 iter: 2 18:14:49 -2.87 -2.76 -536.018190 3 1 iter: 3 18:15:53 -3.13 -1.93 -534.213924 3 1 iter: 4 18:16:56 -3.69 -2.77 -534.143818 3 1 iter: 5 18:18:00 -4.44 -3.02 -534.137443 3 1 iter: 6 18:19:03 -4.63 -3.31 -534.137674 2 1 iter: 7 18:20:07 -4.78 -3.51 -534.140006 3 1 iter: 8 18:21:11 -5.00 -3.54 -534.138454 2 1 iter: 9 18:22:14 -5.09 -3.65 -534.140957 2 1 iter: 10 18:23:18 -5.23 -3.50 -534.136120 2 1 iter: 11 18:24:22 -5.43 -3.44 -534.138403 3 1 iter: 12 18:25:25 -5.62 -3.90 -534.136737 3 1 iter: 13 18:26:29 -5.92 -3.90 -534.137487 2 1 iter: 14 18:27:33 -6.13 -4.07 -534.137379 2 1 iter: 15 18:28:37 -6.29 -4.12 -534.137999 2 1 iter: 16 18:29:40 -6.69 -4.13 -534.137105 2 1 iter: 17 18:30:44 -6.81 -3.99 -534.138104 2 1 iter: 18 18:31:48 -7.07 -4.26 -534.137674 2 1 iter: 19 18:32:52 -6.86 -4.37 -534.137917 2 1 iter: 20 18:33:55 -6.51 -4.47 -534.138200 2 1 iter: 21 18:34:59 -6.52 -4.34 -534.138127 2 1 iter: 22 18:36:02 -7.04 -4.42 -534.137636 2 1 iter: 23 18:37:06 -7.03 -4.39 -534.138133 2 1 iter: 24 18:38:10 -7.15 -4.49 -534.137799 2 1 iter: 25 18:39:14 -7.50 -4.76 -534.137830 2 1 Converged after 25 iterations. Dipole moment: (-57.120778, -43.477211, -0.464631) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.224206 Potential: -580.814835 External: +0.000000 XC: -393.024658 Entropy (-ST): -1.688522 Local: +24.321718 -------------------------- Free energy: -534.982091 Extrapolated: -534.137830 Dipole-layer corrected work functions: 5.684719, 7.094370 eV Fermi level: -6.38954 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48632 0.48312 0 337 -6.42834 0.39719 0 338 -6.36258 0.28866 0 339 -6.31868 0.21994 1 336 -6.47176 0.46313 1 337 -6.43479 0.40747 1 338 -6.39218 0.33773 1 339 -6.34788 0.26488 No gap Forces in eV/Ang: 0 O -0.00012 0.00601 -0.33540 1 O 0.00156 -0.01465 0.50856 2 O -0.44937 -0.00644 -0.65807 3 O 0.44900 -0.00635 -0.65786 4 O 0.01034 0.00319 0.06790 5 O 0.03758 -0.05269 0.52974 6 O 0.01228 -0.00147 -0.08216 7 O -0.01472 -0.00277 -0.08410 8 O 0.02121 0.01937 0.00555 9 O -0.00899 -0.00631 -0.02764 10 O -0.05549 -0.01574 -0.02998 11 O 0.00739 -0.01410 0.01286 12 O -0.00390 0.05288 -0.03161 13 O 0.05360 0.00420 0.06638 14 O 0.00069 -0.02097 -0.32320 15 O 0.00212 0.01240 0.50443 16 O -0.45197 0.00722 -0.65444 17 O 0.45116 0.00722 -0.65426 18 O 0.01437 0.00947 0.11921 19 O 0.03268 -0.07658 0.51714 20 O -0.05419 -0.00065 -0.01558 21 O 0.05446 0.00167 -0.01217 22 O 0.02609 -0.02926 -0.01423 23 O -0.03177 -0.00456 -0.10035 24 O 0.02384 0.00301 -0.01102 25 O -0.01609 -0.00972 0.03759 26 O 0.04349 -0.02267 0.03645 27 O -0.02017 -0.00420 -0.03047 28 O -0.00058 0.06609 0.05421 29 O 0.00055 -0.00650 -0.32626 30 O -0.00002 -0.03234 0.40474 31 O -0.45125 -0.00030 -0.66778 32 O 0.45066 -0.00046 -0.66770 33 O -0.00905 -0.00772 0.03341 34 O 0.02814 0.02744 0.43015 35 O 0.01605 -0.03766 -0.09383 36 O -0.01666 -0.03841 -0.09132 37 O -0.00041 -0.04812 0.05740 38 O -0.02370 0.05201 -0.06577 39 O -0.01390 0.04025 -0.04080 40 O -0.01736 0.03070 0.01118 41 O -0.01898 -0.03080 0.06394 42 O 0.01773 0.03849 0.03068 43 O -0.00691 -0.00233 0.09702 44 O -0.00009 -0.00659 1.45806 45 O 0.00002 0.00283 1.40777 46 O 0.00012 0.00466 1.42462 47 Ru 0.00066 -0.00332 1.63745 48 Ru -0.00027 0.06468 -2.42475 49 Ru -0.00512 0.00468 -0.10989 50 Ru -0.00672 0.09530 -0.27197 51 Ru -0.02285 0.00222 -0.00866 52 Ru -0.01578 -0.03108 0.01431 53 Ru 0.01780 -0.08301 0.03410 54 Ru 0.01398 0.00502 -0.08664 55 Ru 0.00087 -0.00338 1.63119 56 Ru 0.00054 -0.03531 -2.35301 57 Ru -0.00781 -0.13187 0.00644 58 Ru -0.00832 -0.02938 -0.25063 59 Ru -0.02316 0.00411 -0.03904 60 Ru -0.01504 0.04019 0.02632 61 Ru -0.00286 -0.01047 0.07782 62 Ru 0.00103 0.00472 1.64403 63 Ru 0.00053 -0.01319 -2.40486 64 Ru 0.00051 0.15894 0.19188 65 Ru -0.00705 -0.04464 -0.30365 66 Ru -0.00557 -0.02868 0.02941 67 Ru -0.00949 0.03317 0.00955 68 Ru 0.01701 -0.02505 -0.00273 69 O 0.01333 0.02088 -0.07487 70 O 0.00028 -0.03609 0.01564 71 O 0.02145 -0.07279 0.09824 72 Ti 0.03761 -0.07466 -0.00693 73 Ti 0.03009 0.04320 0.00273 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196903 -0.001836 20.129435 ( 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 -0.010487 -0.023253 23.393385 ( 0.0000, 0.0000, 0.0000) 9 O 3.205905 -0.004258 22.762504 ( 0.0000, 0.0000, 0.0000) 10 O 1.239292 1.540918 21.448194 ( 0.0000, 0.0000, 0.0000) 11 O 5.166332 1.540414 21.432836 ( 0.0000, 0.0000, 0.0000) 12 O -0.000743 -0.008445 25.990984 ( 0.0000, 0.0000, 0.0000) 13 O 4.417714 1.536196 24.726543 ( 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 3.195952 3.063346 20.159435 ( 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 -0.018327 3.155023 23.414582 ( 0.0000, 0.0000, 0.0000) 23 O 3.210918 3.088830 22.539295 ( 0.0000, 0.0000, 0.0000) 24 O 1.239545 4.655278 21.409137 ( 0.0000, 0.0000, 0.0000) 25 O 5.159887 4.655567 21.393334 ( 0.0000, 0.0000, 0.0000) 26 O -0.008377 3.098112 25.786286 ( 0.0000, 0.0000, 0.0000) 27 O 4.407281 4.759389 24.786942 ( 0.0000, 0.0000, 0.0000) 28 O 1.970093 4.740811 24.744725 ( 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 3.198807 6.217856 20.155672 ( 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 -0.014036 6.194234 23.412915 ( 0.0000, 0.0000, 0.0000) 38 O 3.213958 6.189955 22.623483 ( 0.0000, 0.0000, 0.0000) 39 O 1.253345 7.758525 21.425464 ( 0.0000, 0.0000, 0.0000) 40 O 5.151963 7.762255 21.413254 ( 0.0000, 0.0000, 0.0000) 41 O 0.009141 6.246310 25.812638 ( 0.0000, 0.0000, 0.0000) 42 O 4.408117 7.750847 24.731441 ( 0.0000, 0.0000, 0.0000) 43 O 1.966765 7.759249 24.684040 ( 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 0.005526 -0.011647 21.433496 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204157 1.504664 21.465559 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.184538 0.019141 24.949306 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.009733 1.467228 24.763737 ( 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 0.002638 3.102438 21.462915 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201895 4.608744 21.368236 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.007429 4.677571 24.752272 ( 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 0.002026 6.213891 21.439634 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203307 7.822926 21.412160 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.009479 7.840687 24.764987 ( 0.0000, 0.0000, 0.0000) 69 O 3.171084 3.080494 26.831741 ( 0.0000, 0.0000, 0.0000) 70 O 3.162179 -0.025435 26.628219 ( 0.0000, 0.0000, 0.0000) 71 O 1.958292 1.544863 24.697621 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.189255 6.182287 24.442949 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.191413 3.150159 25.194520 ( 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 18:41:29 -3.29 +inf -534.158856 3 1 iter: 2 18:42:33 -3.42 -3.10 -534.853884 3 1 iter: 3 18:43:37 -3.65 -2.13 -534.148823 3 1 iter: 4 18:44:40 -4.26 -3.19 -534.142846 3 1 iter: 5 18:45:44 -5.09 -3.63 -534.141115 3 1 iter: 6 18:46:48 -5.63 -3.83 -534.139545 2 1 iter: 7 18:47:52 -5.65 -3.80 -534.139062 2 1 iter: 8 18:48:55 -5.94 -3.85 -534.139606 2 1 iter: 9 18:49:59 -5.88 -3.91 -534.141329 2 1 iter: 10 18:51:02 -6.27 -3.94 -534.140340 2 1 iter: 11 18:52:06 -6.47 -4.32 -534.139923 2 1 iter: 12 18:53:09 -6.35 -4.24 -534.140993 2 1 iter: 13 18:54:13 -6.70 -4.23 -534.140840 2 1 iter: 14 18:55:17 -6.99 -4.26 -534.140547 2 1 iter: 15 18:56:20 -7.43 -4.58 -534.140527 2 1 Converged after 15 iterations. Dipole moment: (-57.063310, -43.460429, -0.464061) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.617192 Potential: -581.127536 External: +0.000000 XC: -393.101846 Entropy (-ST): -1.689206 Local: +24.316267 -------------------------- Free energy: -534.985129 Extrapolated: -534.140527 Dipole-layer corrected work functions: 5.684435, 7.092357 eV Fermi level: -6.38840 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48471 0.48250 0 337 -6.42626 0.39569 0 338 -6.36235 0.29017 0 339 -6.31815 0.22085 1 336 -6.47101 0.46370 1 337 -6.43292 0.40634 1 338 -6.39116 0.33794 1 339 -6.34669 0.26481 No gap Forces in eV/Ang: 0 O -0.00013 0.00567 -0.33603 1 O 0.00134 -0.01538 0.50970 2 O -0.44936 -0.00651 -0.65781 3 O 0.44898 -0.00642 -0.65769 4 O 0.00925 -0.01909 0.04434 5 O 0.03269 -0.05341 0.52791 6 O 0.01269 0.00054 -0.08202 7 O -0.01445 -0.00031 -0.08248 8 O 0.01506 0.01863 -0.00505 9 O -0.00240 0.01264 -0.01854 10 O -0.05363 -0.00965 -0.02095 11 O 0.01453 -0.01751 0.02795 12 O 0.00775 0.03069 -0.03702 13 O 0.02150 0.00803 0.03947 14 O 0.00069 -0.02093 -0.32364 15 O 0.00167 0.01204 0.50785 16 O -0.45179 0.00737 -0.65419 17 O 0.45100 0.00736 -0.65410 18 O 0.00938 0.02182 0.05115 19 O 0.02988 -0.07383 0.51380 20 O -0.05509 -0.00218 -0.01178 21 O 0.05577 -0.00045 -0.00732 22 O 0.02722 -0.02914 -0.01382 23 O -0.02512 -0.01298 -0.03841 24 O 0.01277 0.00717 -0.00549 25 O -0.00433 -0.00166 0.04002 26 O 0.04627 -0.02095 0.04355 27 O -0.05534 0.00686 -0.04110 28 O 0.03081 0.06065 0.04577 29 O 0.00051 -0.00612 -0.32781 30 O -0.00013 -0.03231 0.40472 31 O -0.45100 -0.00038 -0.66752 32 O 0.45044 -0.00053 -0.66751 33 O -0.01010 -0.00854 0.04569 34 O 0.02603 0.02530 0.44502 35 O 0.01588 -0.03618 -0.09135 36 O -0.01600 -0.03686 -0.08859 37 O 0.00285 -0.04898 0.03073 38 O -0.01807 0.03858 -0.13064 39 O -0.00913 0.02365 -0.03278 40 O -0.01974 0.02412 0.01338 41 O -0.01089 -0.02512 0.08505 42 O -0.02332 0.03534 0.02002 43 O 0.02207 -0.01807 0.10134 44 O -0.00008 -0.00632 1.45902 45 O 0.00000 0.00225 1.40801 46 O 0.00007 0.00440 1.42488 47 Ru 0.00059 -0.00376 1.63775 48 Ru -0.00011 0.06465 -2.42173 49 Ru -0.00446 0.00758 -0.11365 50 Ru -0.00616 0.09341 -0.27079 51 Ru -0.02312 -0.00551 -0.02222 52 Ru -0.02527 -0.02716 0.02809 53 Ru 0.03374 -0.06658 0.02089 54 Ru 0.02079 0.00882 -0.05413 55 Ru 0.00080 -0.00327 1.63149 56 Ru 0.00074 -0.03433 -2.35066 57 Ru -0.00685 -0.13216 0.02521 58 Ru -0.00764 -0.02616 -0.24582 59 Ru -0.01201 0.00594 -0.02412 60 Ru -0.01688 0.06450 0.02180 61 Ru 0.00388 0.00078 0.03340 62 Ru 0.00094 0.00505 1.64447 63 Ru 0.00060 -0.01366 -2.40305 64 Ru 0.00062 0.15991 0.18847 65 Ru -0.00671 -0.04638 -0.29699 66 Ru -0.00511 -0.01629 0.00688 67 Ru -0.01507 0.00403 0.01742 68 Ru 0.00862 -0.01579 0.00218 69 O 0.01736 0.03090 -0.01930 70 O 0.00366 -0.04327 0.02816 71 O 0.03489 -0.06123 0.09891 72 Ti 0.02954 -0.06981 0.07751 73 Ti 0.01374 0.00058 -0.05205 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197720 -0.000824 20.131028 ( 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 -0.009273 -0.022062 23.394934 ( 0.0000, 0.0000, 0.0000) 9 O 3.203515 -0.004319 22.763835 ( 0.0000, 0.0000, 0.0000) 10 O 1.237238 1.539812 21.445677 ( 0.0000, 0.0000, 0.0000) 11 O 5.165667 1.539628 21.433260 ( 0.0000, 0.0000, 0.0000) 12 O -0.003952 -0.006268 25.990690 ( 0.0000, 0.0000, 0.0000) 13 O 4.418576 1.535172 24.735637 ( 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 3.197275 3.063139 20.163731 ( 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 -0.016812 3.151802 23.415913 ( 0.0000, 0.0000, 0.0000) 23 O 3.208415 3.087811 22.534714 ( 0.0000, 0.0000, 0.0000) 24 O 1.239649 4.654868 21.410551 ( 0.0000, 0.0000, 0.0000) 25 O 5.159141 4.654790 21.397200 ( 0.0000, 0.0000, 0.0000) 26 O -0.008412 3.096841 25.789212 ( 0.0000, 0.0000, 0.0000) 27 O 4.407784 4.757946 24.785672 ( 0.0000, 0.0000, 0.0000) 28 O 1.969427 4.742370 24.752075 ( 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 3.198964 6.218382 20.157265 ( 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 -0.013243 6.192490 23.416478 ( 0.0000, 0.0000, 0.0000) 38 O 3.212082 6.192166 22.624646 ( 0.0000, 0.0000, 0.0000) 39 O 1.252074 7.759848 21.425424 ( 0.0000, 0.0000, 0.0000) 40 O 5.151490 7.762870 21.416421 ( 0.0000, 0.0000, 0.0000) 41 O 0.005992 6.245637 25.813654 ( 0.0000, 0.0000, 0.0000) 42 O 4.408931 7.750593 24.731859 ( 0.0000, 0.0000, 0.0000) 43 O 1.965145 7.759598 24.690605 ( 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 0.004374 -0.011479 21.434530 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203356 1.502545 21.466703 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.184581 0.016131 24.955103 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.009371 1.467320 24.762018 ( 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 0.001592 3.102036 21.462424 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201186 4.610407 21.369571 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.006802 4.676090 24.755866 ( 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 0.001709 6.212760 21.442719 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202843 7.825183 21.413120 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.009054 7.839991 24.765800 ( 0.0000, 0.0000, 0.0000) 69 O 3.175414 3.085711 26.834743 ( 0.0000, 0.0000, 0.0000) 70 O 3.166220 -0.032983 26.633859 ( 0.0000, 0.0000, 0.0000) 71 O 1.959633 1.541686 24.707971 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.191015 6.180749 24.442391 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.193335 3.153409 25.198025 ( 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 18:58:35 -2.73 +inf -534.231454 3 1 iter: 2 18:59:39 -2.34 -2.56 -545.807887 3 1 iter: 3 19:00:43 -2.52 -1.59 -534.174732 3 1 iter: 4 19:01:46 -3.41 -2.90 -534.161611 3 1 iter: 5 19:02:50 -3.85 -3.13 -534.150700 3 1 iter: 6 19:03:53 -4.32 -3.28 -534.145137 3 1 iter: 7 19:04:57 -4.69 -3.60 -534.143623 3 1 iter: 8 19:06:01 -5.20 -3.65 -534.149271 2 1 iter: 9 19:07:04 -5.09 -3.39 -534.142305 3 1 iter: 10 19:08:08 -5.40 -3.58 -534.143714 2 1 iter: 11 19:09:11 -5.67 -3.93 -534.143355 3 1 iter: 12 19:10:15 -5.80 -3.94 -534.145101 2 1 iter: 13 19:11:19 -6.20 -3.92 -534.143939 2 1 iter: 14 19:12:23 -6.46 -4.33 -534.144290 2 1 iter: 15 19:13:27 -6.72 -4.24 -534.143886 2 1 iter: 16 19:14:31 -6.94 -4.53 -534.143769 2 1 iter: 17 19:15:35 -7.15 -4.59 -534.143857 2 1 iter: 18 19:16:38 -7.18 -4.60 -534.143909 2 1 iter: 19 19:17:42 -7.27 -4.60 -534.143544 2 1 iter: 20 19:18:45 -7.91 -4.46 -534.143740 2 1 Converged after 20 iterations. Dipole moment: (-56.875550, -42.991763, -0.464423) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.602582 Potential: -581.100838 External: +0.000000 XC: -393.109677 Entropy (-ST): -1.690971 Local: +24.309679 -------------------------- Free energy: -534.989225 Extrapolated: -534.143740 Dipole-layer corrected work functions: 5.685171, 7.094189 eV Fermi level: -6.38968 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48640 0.48304 0 337 -6.42493 0.39148 0 338 -6.36470 0.29191 0 339 -6.32029 0.22212 1 336 -6.47323 0.46502 1 337 -6.43210 0.40299 1 338 -6.39199 0.33718 1 339 -6.34781 0.26455 No gap Forces in eV/Ang: 0 O -0.00004 0.00569 -0.33655 1 O 0.00085 -0.01632 0.51451 2 O -0.45014 -0.00654 -0.65827 3 O 0.44973 -0.00647 -0.65827 4 O 0.00388 -0.03100 0.00045 5 O 0.02664 -0.05461 0.53013 6 O 0.01112 0.00230 -0.08114 7 O -0.01245 0.00140 -0.07996 8 O 0.00673 0.00855 -0.01621 9 O 0.01083 0.01464 -0.01115 10 O -0.03918 0.00666 -0.01978 11 O 0.01612 -0.00853 0.03105 12 O 0.02780 0.00415 -0.04680 13 O 0.00463 0.01109 -0.01509 14 O 0.00069 -0.02155 -0.32525 15 O 0.00078 0.01175 0.51601 16 O -0.45229 0.00726 -0.65454 17 O 0.45149 0.00727 -0.65458 18 O 0.00388 0.03244 -0.03293 19 O 0.02459 -0.07085 0.51635 20 O -0.05714 -0.00255 -0.01055 21 O 0.05804 -0.00106 -0.00492 22 O 0.02667 -0.02944 -0.00124 23 O -0.00954 -0.00471 0.04236 24 O 0.00131 0.00576 -0.01177 25 O 0.01567 0.00468 0.03254 26 O 0.04107 -0.01872 0.04058 27 O -0.06792 0.01508 -0.04372 28 O 0.06219 0.04754 0.03899 29 O 0.00045 -0.00591 -0.32748 30 O -0.00026 -0.03244 0.40987 31 O -0.45152 -0.00027 -0.66801 32 O 0.45100 -0.00041 -0.66809 33 O -0.01125 -0.00645 0.02121 34 O 0.02284 0.02194 0.46356 35 O 0.01589 -0.03607 -0.09060 36 O -0.01589 -0.03649 -0.08697 37 O 0.00109 -0.04086 0.00862 38 O -0.00836 0.02452 -0.13172 39 O -0.00401 0.00870 -0.02629 40 O -0.01949 0.01231 0.00377 41 O -0.00293 -0.02040 0.09689 42 O -0.05215 0.01860 0.00971 43 O 0.06384 -0.03987 0.10346 44 O -0.00012 -0.00609 1.45746 45 O -0.00006 0.00128 1.40587 46 O -0.00003 0.00441 1.42260 47 Ru 0.00047 -0.00372 1.63705 48 Ru 0.00014 0.06512 -2.42348 49 Ru -0.00285 0.01316 -0.11456 50 Ru -0.00505 0.08933 -0.26816 51 Ru -0.01295 -0.02117 -0.04265 52 Ru -0.03203 0.00720 -0.00012 53 Ru 0.03854 -0.02450 0.04788 54 Ru 0.02519 0.01268 0.00806 55 Ru 0.00066 -0.00359 1.63073 56 Ru 0.00108 -0.03378 -2.35230 57 Ru -0.00314 -0.13468 0.04657 58 Ru -0.00669 -0.01782 -0.24400 59 Ru -0.00237 0.00366 -0.01677 60 Ru -0.01209 0.01282 -0.00086 61 Ru 0.00526 0.01403 0.02008 62 Ru 0.00077 0.00534 1.64337 63 Ru 0.00076 -0.01400 -2.40568 64 Ru 0.00035 0.16036 0.19570 65 Ru -0.00531 -0.05042 -0.29121 66 Ru -0.00668 0.01191 -0.01451 67 Ru -0.02211 0.00073 0.02024 68 Ru 0.00116 -0.01678 0.00926 69 O 0.00717 0.03395 -0.02925 70 O 0.00763 -0.06873 0.04301 71 O 0.01028 -0.04320 0.08132 72 Ti 0.00932 -0.03536 0.12009 73 Ti -0.00520 -0.06435 -0.03401 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198868 -0.000368 20.132633 ( 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 -0.007694 -0.020201 23.397171 ( 0.0000, 0.0000, 0.0000) 9 O 3.199979 -0.003815 22.766002 ( 0.0000, 0.0000, 0.0000) 10 O 1.234196 1.538543 21.441781 ( 0.0000, 0.0000, 0.0000) 11 O 5.165020 1.538502 21.434345 ( 0.0000, 0.0000, 0.0000) 12 O -0.008414 -0.004457 25.990709 ( 0.0000, 0.0000, 0.0000) 13 O 4.419269 1.533779 24.748695 ( 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 3.199189 3.063673 20.167960 ( 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 -0.014406 3.146367 23.418362 ( 0.0000, 0.0000, 0.0000) 23 O 3.204593 3.086182 22.530079 ( 0.0000, 0.0000, 0.0000) 24 O 1.239543 4.654296 21.412986 ( 0.0000, 0.0000, 0.0000) 25 O 5.158790 4.653714 21.403750 ( 0.0000, 0.0000, 0.0000) 26 O -0.008804 3.095278 25.794226 ( 0.0000, 0.0000, 0.0000) 27 O 4.407118 4.756577 24.783436 ( 0.0000, 0.0000, 0.0000) 28 O 1.970179 4.744961 24.763746 ( 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 3.199091 6.219128 20.159798 ( 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 -0.011985 6.189897 23.420995 ( 0.0000, 0.0000, 0.0000) 38 O 3.209535 6.195088 22.624193 ( 0.0000, 0.0000, 0.0000) 39 O 1.250330 7.761392 21.425873 ( 0.0000, 0.0000, 0.0000) 40 O 5.150597 7.763700 21.421683 ( 0.0000, 0.0000, 0.0000) 41 O 0.001307 6.244684 25.815799 ( 0.0000, 0.0000, 0.0000) 42 O 4.408509 7.750281 24.732457 ( 0.0000, 0.0000, 0.0000) 43 O 1.964132 7.759382 24.701465 ( 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 0.002865 -0.011731 21.435406 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201747 1.500091 21.467827 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185002 0.011964 24.965467 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.008865 1.467317 24.761704 ( 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 0.000271 3.101226 21.461967 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200067 4.612045 21.371255 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005809 4.674439 24.760663 ( 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 0.001151 6.211655 21.446709 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201825 7.828450 21.415415 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.008885 7.838929 24.766999 ( 0.0000, 0.0000, 0.0000) 69 O 3.182461 3.094723 26.839770 ( 0.0000, 0.0000, 0.0000) 70 O 3.173295 -0.046432 26.643637 ( 0.0000, 0.0000, 0.0000) 71 O 1.961535 1.536855 24.724030 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193375 6.178698 24.444542 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.196106 3.156264 25.204708 ( 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 19:21:02 -2.38 +inf -534.220436 2 1 iter: 2 19:22:06 -2.60 -2.70 -540.333010 3 1 iter: 3 19:23:10 -2.90 -1.68 -534.185089 3 1 iter: 4 19:24:14 -3.54 -2.73 -534.145497 3 1 iter: 5 19:25:18 -4.07 -3.09 -534.143640 3 1 iter: 6 19:26:21 -4.48 -3.21 -534.141968 3 1 iter: 7 19:27:25 -4.78 -3.31 -534.142462 2 1 iter: 8 19:28:28 -4.61 -3.46 -534.164631 2 1 iter: 9 19:29:32 -5.20 -3.04 -534.147870 2 1 iter: 10 19:30:35 -5.58 -3.48 -534.146282 2 1 iter: 11 19:31:39 -5.49 -3.61 -534.146221 2 1 iter: 12 19:32:43 -5.41 -3.78 -534.144982 3 1 iter: 13 19:33:46 -5.68 -3.90 -534.144614 2 1 iter: 14 19:34:49 -6.20 -4.03 -534.146896 2 1 iter: 15 19:35:53 -6.36 -3.77 -534.145099 2 1 iter: 16 19:36:57 -6.54 -4.23 -534.145021 2 1 iter: 17 19:38:00 -6.71 -4.28 -534.145586 2 1 iter: 18 19:39:04 -7.03 -4.21 -534.145274 2 1 iter: 19 19:40:07 -7.14 -4.22 -534.145197 2 1 iter: 20 19:41:11 -7.34 -4.39 -534.145305 2 1 iter: 21 19:42:14 -7.22 -4.41 -534.144991 2 1 iter: 22 19:43:18 -7.07 -4.46 -534.144761 2 1 iter: 23 19:44:22 -7.36 -4.30 -534.145480 2 1 iter: 24 19:45:25 -7.30 -4.41 -534.145173 2 1 iter: 25 19:46:28 -7.68 -4.53 -534.145107 2 1 Converged after 25 iterations. Dipole moment: (-56.582461, -41.922527, -0.463942) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.373486 Potential: -580.898071 External: +0.000000 XC: -393.076170 Entropy (-ST): -1.693053 Local: +24.302175 -------------------------- Free energy: -534.991633 Extrapolated: -534.145107 Dipole-layer corrected work functions: 5.685235, 7.092795 eV Fermi level: -6.38902 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48559 0.48285 0 337 -6.42102 0.38622 0 338 -6.36498 0.29346 0 339 -6.32077 0.22381 1 336 -6.47329 0.46604 1 337 -6.42905 0.39918 1 338 -6.39108 0.33677 1 339 -6.34705 0.26440 No gap Forces in eV/Ang: 0 O 0.00017 0.00509 -0.33719 1 O -0.00001 -0.01703 0.51791 2 O -0.44950 -0.00639 -0.65838 3 O 0.44910 -0.00634 -0.65853 4 O -0.00806 -0.03597 -0.07615 5 O 0.01753 -0.05989 0.53407 6 O 0.00989 0.00500 -0.08011 7 O -0.00995 0.00430 -0.07649 8 O -0.00977 -0.02370 -0.04361 9 O 0.02949 0.01984 0.02955 10 O 0.00871 0.03041 0.00228 11 O 0.00599 0.00859 0.02639 12 O 0.05700 -0.04422 -0.03571 13 O -0.01865 -0.02535 -0.07485 14 O 0.00079 -0.02185 -0.32621 15 O -0.00056 0.01195 0.52073 16 O -0.45130 0.00701 -0.65434 17 O 0.45051 0.00704 -0.65454 18 O -0.01193 0.03187 -0.14399 19 O 0.01706 -0.06424 0.51685 20 O -0.05945 -0.00295 -0.00877 21 O 0.06107 -0.00245 -0.00198 22 O 0.01723 0.02305 -0.00152 23 O 0.01476 0.00794 0.15494 24 O -0.01473 0.00203 -0.03500 25 O 0.02257 0.02179 -0.01204 26 O 0.02925 -0.02027 0.02289 27 O -0.02428 0.02648 -0.02932 28 O 0.08850 0.03800 -0.01948 29 O 0.00055 -0.00573 -0.32880 30 O -0.00047 -0.03269 0.41485 31 O -0.45069 -0.00023 -0.66804 32 O 0.45022 -0.00035 -0.66822 33 O -0.00957 -0.00111 -0.02864 34 O 0.01694 0.01824 0.50353 35 O 0.01571 -0.03645 -0.08973 36 O -0.01512 -0.03620 -0.08546 37 O -0.00388 -0.02057 -0.02176 38 O 0.00685 -0.00675 -0.06389 39 O 0.00970 -0.02058 -0.02481 40 O -0.01246 -0.02082 -0.03871 41 O 0.00014 -0.01061 0.10928 42 O -0.05015 -0.00527 -0.00135 43 O 0.11515 -0.06268 0.04260 44 O -0.00020 -0.00575 1.45702 45 O -0.00014 0.00033 1.40384 46 O -0.00017 0.00433 1.42055 47 Ru 0.00031 -0.00346 1.63604 48 Ru 0.00046 0.06631 -2.42281 49 Ru -0.00022 0.01512 -0.11261 50 Ru -0.00429 0.08776 -0.26640 51 Ru -0.01261 -0.02716 -0.04498 52 Ru -0.03567 0.02731 -0.00421 53 Ru 0.04497 0.01630 0.07443 54 Ru 0.03060 0.02478 0.06357 55 Ru 0.00048 -0.00386 1.62965 56 Ru 0.00150 -0.03346 -2.35086 57 Ru 0.00126 -0.13634 0.07520 58 Ru -0.00591 -0.01067 -0.23877 59 Ru 0.00778 0.00477 0.01325 60 Ru 0.00027 -0.00085 -0.00719 61 Ru 0.00714 0.01063 0.00306 62 Ru 0.00054 0.00542 1.64219 63 Ru 0.00099 -0.01504 -2.40507 64 Ru 0.00025 0.16241 0.21192 65 Ru -0.00430 -0.05454 -0.28380 66 Ru -0.00839 0.03090 -0.03074 67 Ru -0.02684 -0.02216 0.02046 68 Ru -0.00518 -0.02424 0.02404 69 O -0.02145 -0.00845 0.04205 70 O -0.02953 -0.01088 0.02180 71 O -0.02295 0.02726 0.00146 72 Ti -0.02696 0.00638 0.08672 73 Ti -0.04041 -0.12995 -0.05754 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198593 -0.000665 20.131803 ( 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 -0.007551 -0.021698 23.394968 ( 0.0000, 0.0000, 0.0000) 9 O 3.201914 -0.004215 22.763494 ( 0.0000, 0.0000, 0.0000) 10 O 1.233842 1.539314 21.441607 ( 0.0000, 0.0000, 0.0000) 11 O 5.165416 1.538868 21.434338 ( 0.0000, 0.0000, 0.0000) 12 O -0.004820 -0.003553 25.985312 ( 0.0000, 0.0000, 0.0000) 13 O 4.420699 1.534058 24.741300 ( 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 3.198673 3.064456 20.165850 ( 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 -0.014043 3.148580 23.416397 ( 0.0000, 0.0000, 0.0000) 23 O 3.205528 3.087537 22.531881 ( 0.0000, 0.0000, 0.0000) 24 O 1.239721 4.655063 21.410699 ( 0.0000, 0.0000, 0.0000) 25 O 5.158928 4.654675 21.401747 ( 0.0000, 0.0000, 0.0000) 26 O -0.006207 3.094630 25.792777 ( 0.0000, 0.0000, 0.0000) 27 O 4.406766 4.757105 24.782911 ( 0.0000, 0.0000, 0.0000) 28 O 1.971902 4.746698 24.759559 ( 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 3.198658 6.218973 20.158482 ( 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 -0.012372 6.189684 23.419902 ( 0.0000, 0.0000, 0.0000) 38 O 3.209932 6.195529 22.620251 ( 0.0000, 0.0000, 0.0000) 39 O 1.250624 7.761588 21.423541 ( 0.0000, 0.0000, 0.0000) 40 O 5.150104 7.763943 21.418902 ( 0.0000, 0.0000, 0.0000) 41 O 0.002889 6.243719 25.819046 ( 0.0000, 0.0000, 0.0000) 42 O 4.408715 7.751402 24.733323 ( 0.0000, 0.0000, 0.0000) 43 O 1.967311 7.757157 24.701156 ( 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 0.002541 -0.012090 21.433598 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201082 1.501452 21.466569 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186947 0.012122 24.960740 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007078 1.468991 24.758344 ( 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 0.000315 3.102051 21.460829 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199968 4.612785 21.369959 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005452 4.675103 24.760772 ( 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 0.000966 6.212324 21.445117 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201325 7.827537 21.413782 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.007630 7.837377 24.766512 ( 0.0000, 0.0000, 0.0000) 69 O 3.176397 3.088900 26.831515 ( 0.0000, 0.0000, 0.0000) 70 O 3.167427 -0.039350 26.638452 ( 0.0000, 0.0000, 0.0000) 71 O 1.961850 1.537397 24.714174 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193836 6.178023 24.444660 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.195100 3.153159 25.196075 ( 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 19:48:44 -2.76 +inf -534.326973 3 1 iter: 2 19:49:47 -2.29 -2.51 -550.856738 4 1 iter: 3 19:50:51 -2.46 -1.52 -534.166637 4 1 iter: 4 19:51:55 -3.25 -3.11 -534.165911 3 1 iter: 5 19:52:58 -3.89 -3.19 -534.156283 3 1 iter: 6 19:54:02 -4.41 -3.20 -534.149828 3 1 iter: 7 19:55:06 -4.88 -3.59 -534.147315 3 1 iter: 8 19:56:10 -5.02 -3.59 -534.149100 2 1 iter: 9 19:57:14 -5.43 -3.69 -534.145786 2 1 iter: 10 19:58:17 -5.33 -3.64 -534.150842 2 1 iter: 11 19:59:21 -5.63 -3.51 -534.147222 3 1 iter: 12 20:00:25 -5.70 -3.91 -534.147493 2 1 iter: 13 20:01:29 -5.92 -4.00 -534.146755 3 1 iter: 14 20:02:32 -6.30 -4.15 -534.146733 2 1 iter: 15 20:03:36 -6.50 -4.28 -534.146139 2 1 iter: 16 20:04:40 -6.78 -4.35 -534.147294 2 1 iter: 17 20:05:44 -6.97 -4.07 -534.146438 2 1 iter: 18 20:06:48 -7.20 -4.55 -534.146515 2 1 iter: 19 20:07:52 -7.48 -4.56 -534.146405 2 1 Converged after 19 iterations. Dipole moment: (-57.151846, -42.431236, -0.463113) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.715278 Potential: -581.159619 External: +0.000000 XC: -393.146982 Entropy (-ST): -1.694942 Local: +24.292389 -------------------------- Free energy: -534.993876 Extrapolated: -534.146405 Dipole-layer corrected work functions: 5.684089, 7.089134 eV Fermi level: -6.38661 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48184 0.48105 0 337 -6.41979 0.38813 0 338 -6.36195 0.29243 0 339 -6.31771 0.22284 1 336 -6.47031 0.46522 1 337 -6.42761 0.40073 1 338 -6.38902 0.33734 1 339 -6.34468 0.26445 No gap Forces in eV/Ang: 0 O -0.00003 0.00561 -0.33492 1 O 0.00001 -0.01683 0.51401 2 O -0.45102 -0.00630 -0.65753 3 O 0.45067 -0.00624 -0.65767 4 O -0.00508 -0.01493 -0.04434 5 O 0.01624 -0.05712 0.51359 6 O 0.01024 0.00410 -0.07956 7 O -0.01060 0.00337 -0.07691 8 O 0.00289 -0.01512 -0.02103 9 O 0.00700 0.01943 0.01701 10 O 0.00313 0.01522 -0.00927 11 O -0.00641 0.00715 0.02095 12 O 0.03155 -0.02826 -0.02149 13 O -0.00228 -0.00716 -0.03717 14 O 0.00066 -0.02118 -0.32429 15 O -0.00040 0.01225 0.51722 16 O -0.45297 0.00702 -0.65359 17 O 0.45232 0.00702 -0.65373 18 O -0.00622 0.02849 -0.08220 19 O 0.01588 -0.06389 0.50832 20 O -0.05854 -0.00220 -0.00825 21 O 0.05951 -0.00188 -0.00336 22 O 0.02153 0.00023 0.01558 23 O 0.00125 0.00004 0.08847 24 O -0.02369 0.00162 -0.01243 25 O 0.01578 0.00925 0.01242 26 O 0.01700 -0.00239 0.01098 27 O 0.00958 0.00167 -0.02588 28 O 0.03581 0.02333 0.03189 29 O 0.00030 -0.00588 -0.32674 30 O -0.00037 -0.03295 0.41119 31 O -0.45233 -0.00030 -0.66729 32 O 0.45187 -0.00039 -0.66738 33 O -0.00491 -0.00442 -0.01176 34 O 0.01576 0.02085 0.48009 35 O 0.01563 -0.03641 -0.08892 36 O -0.01548 -0.03608 -0.08557 37 O 0.00243 -0.01590 -0.01188 38 O -0.00347 -0.00507 0.00798 39 O -0.00206 -0.01275 -0.00642 40 O -0.01000 -0.01403 -0.00813 41 O -0.00463 -0.00450 0.07711 42 O -0.01822 -0.01544 -0.00850 43 O 0.04844 -0.02798 0.06208 44 O -0.00020 -0.00588 1.46430 45 O 0.00005 0.00094 1.41113 46 O -0.00028 0.00405 1.42807 47 Ru 0.00030 -0.00343 1.63963 48 Ru 0.00032 0.06634 -2.41901 49 Ru 0.00086 0.01526 -0.11678 50 Ru -0.00391 0.08787 -0.27070 51 Ru -0.00497 -0.01421 -0.02590 52 Ru -0.01924 0.02918 0.00118 53 Ru 0.02076 0.03039 0.03345 54 Ru 0.01857 0.00401 0.04173 55 Ru 0.00043 -0.00346 1.63342 56 Ru 0.00124 -0.03346 -2.34769 57 Ru 0.00168 -0.13488 0.05711 58 Ru -0.00551 -0.01221 -0.24308 59 Ru 0.00527 0.00444 0.01577 60 Ru 0.00497 -0.02504 0.00193 61 Ru 0.00566 0.01160 0.00941 62 Ru 0.00052 0.00500 1.64615 63 Ru 0.00102 -0.01532 -2.40110 64 Ru 0.00088 0.16118 0.19855 65 Ru -0.00374 -0.05531 -0.28984 66 Ru -0.00494 0.02533 -0.01243 67 Ru -0.01812 -0.00430 0.01507 68 Ru 0.00536 -0.03061 0.00831 69 O 0.01800 0.02999 0.03950 70 O 0.01593 -0.06123 0.09093 71 O -0.00682 -0.01284 0.05595 72 Ti -0.01358 0.01125 0.00909 73 Ti -0.02422 -0.07967 -0.05899 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198680 -0.001108 20.130766 ( 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 -0.007424 -0.021824 23.394812 ( 0.0000, 0.0000, 0.0000) 9 O 3.201652 -0.003636 22.764399 ( 0.0000, 0.0000, 0.0000) 10 O 1.233357 1.539511 21.440934 ( 0.0000, 0.0000, 0.0000) 11 O 5.165362 1.538792 21.435092 ( 0.0000, 0.0000, 0.0000) 12 O -0.004840 -0.003995 25.985260 ( 0.0000, 0.0000, 0.0000) 13 O 4.420400 1.533567 24.742872 ( 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 3.198844 3.065090 20.164270 ( 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 -0.013291 3.147917 23.417108 ( 0.0000, 0.0000, 0.0000) 23 O 3.204968 3.087244 22.533478 ( 0.0000, 0.0000, 0.0000) 24 O 1.239335 4.655017 21.410661 ( 0.0000, 0.0000, 0.0000) 25 O 5.159318 4.654814 21.403005 ( 0.0000, 0.0000, 0.0000) 26 O -0.005990 3.094053 25.794085 ( 0.0000, 0.0000, 0.0000) 27 O 4.406186 4.757195 24.782151 ( 0.0000, 0.0000, 0.0000) 28 O 1.973517 4.747889 24.762060 ( 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 3.198491 6.219050 20.158527 ( 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 -0.012207 6.188756 23.420500 ( 0.0000, 0.0000, 0.0000) 38 O 3.209548 6.195888 22.618829 ( 0.0000, 0.0000, 0.0000) 39 O 1.250411 7.761544 21.423329 ( 0.0000, 0.0000, 0.0000) 40 O 5.149681 7.763763 21.419416 ( 0.0000, 0.0000, 0.0000) 41 O 0.001969 6.243435 25.821478 ( 0.0000, 0.0000, 0.0000) 42 O 4.407863 7.751119 24.733517 ( 0.0000, 0.0000, 0.0000) 43 O 1.968723 7.756297 24.704389 ( 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 0.002090 -0.012562 21.433032 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200220 1.501474 21.466779 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187754 0.011598 24.964075 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006774 1.469117 24.759393 ( 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 0.000184 3.101984 21.461106 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199810 4.612819 21.370029 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005264 4.675102 24.761929 ( 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 0.000734 6.212619 21.445531 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200684 7.827997 21.414530 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.007670 7.836596 24.767112 ( 0.0000, 0.0000, 0.0000) 69 O 3.178217 3.091323 26.833742 ( 0.0000, 0.0000, 0.0000) 70 O 3.169047 -0.043075 26.642001 ( 0.0000, 0.0000, 0.0000) 71 O 1.962242 1.536451 24.718110 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193939 6.177853 24.446161 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.194991 3.151565 25.196920 ( 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 20:10:07 -3.41 +inf -534.284559 2 1 iter: 2 20:11:11 -2.24 -2.46 -551.230919 3 1 iter: 3 20:12:14 -2.44 -1.52 -534.239923 4 1 iter: 4 20:13:18 -3.22 -2.67 -534.179220 3 1 iter: 5 20:14:22 -3.81 -3.03 -534.158739 3 1 iter: 6 20:15:25 -4.21 -3.25 -534.150880 3 1 iter: 7 20:16:28 -4.55 -3.71 -534.147920 2 1 iter: 8 20:17:32 -5.24 -3.89 -534.152983 2 1 iter: 9 20:18:41 -5.28 -3.50 -534.147779 2 1 iter: 10 20:19:44 -5.67 -4.06 -534.147782 2 1 iter: 11 20:20:48 -5.98 -4.14 -534.147745 2 1 iter: 12 20:21:52 -6.22 -4.14 -534.148222 2 1 iter: 13 20:22:55 -6.30 -4.33 -534.147488 2 1 iter: 14 20:23:59 -6.56 -4.45 -534.148190 2 1 iter: 15 20:25:03 -6.90 -4.28 -534.147480 2 1 iter: 16 20:26:06 -7.12 -4.49 -534.147646 2 1 iter: 17 20:27:10 -7.43 -4.65 -534.147635 2 1 Converged after 17 iterations. Dipole moment: (-57.159828, -42.004243, -0.463664) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.197715 Potential: -580.756434 External: +0.000000 XC: -393.040153 Entropy (-ST): -1.696318 Local: +24.299396 -------------------------- Free energy: -534.995794 Extrapolated: -534.147635 Dipole-layer corrected work functions: 5.684108, 7.090825 eV Fermi level: -6.38747 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48239 0.48064 0 337 -6.42039 0.38772 0 338 -6.36280 0.29243 0 339 -6.31848 0.22270 1 336 -6.47104 0.46504 1 337 -6.42814 0.40020 1 338 -6.38958 0.33686 1 339 -6.34562 0.26458 No gap Forces in eV/Ang: 0 O -0.00003 0.00548 -0.33465 1 O -0.00031 -0.01697 0.51413 2 O -0.45092 -0.00641 -0.65593 3 O 0.45062 -0.00635 -0.65609 4 O -0.00710 -0.00761 -0.02642 5 O 0.01380 -0.05922 0.51525 6 O 0.01055 0.00396 -0.08130 7 O -0.01056 0.00335 -0.07855 8 O 0.00752 -0.01980 -0.01375 9 O 0.00678 0.01209 0.01601 10 O 0.01160 0.01273 -0.00720 11 O -0.01703 0.01057 0.01286 12 O 0.03617 -0.02982 -0.02979 13 O 0.00889 -0.01264 -0.04285 14 O 0.00056 -0.02093 -0.32364 15 O -0.00062 0.01242 0.51544 16 O -0.45288 0.00698 -0.65186 17 O 0.45231 0.00698 -0.65199 18 O -0.00798 0.02063 -0.04582 19 O 0.01327 -0.06293 0.51403 20 O -0.05849 -0.00105 -0.00977 21 O 0.05951 -0.00106 -0.00561 22 O 0.02308 -0.00014 0.01925 23 O -0.00391 -0.00119 0.07508 24 O -0.01561 0.00229 -0.01771 25 O 0.00345 0.00818 0.00136 26 O 0.01740 0.00015 -0.00229 27 O 0.03933 -0.00802 -0.01907 28 O 0.01565 0.02760 0.02504 29 O 0.00021 -0.00600 -0.32679 30 O -0.00040 -0.03272 0.41139 31 O -0.45232 -0.00015 -0.66560 32 O 0.45188 -0.00023 -0.66567 33 O -0.00355 -0.00536 -0.01053 34 O 0.01359 0.02182 0.48866 35 O 0.01608 -0.03753 -0.09034 36 O -0.01589 -0.03701 -0.08726 37 O 0.00879 -0.00426 0.00038 38 O -0.00834 -0.00481 0.03596 39 O 0.00012 -0.00969 -0.00888 40 O -0.01246 -0.01151 -0.01620 41 O -0.00708 -0.00945 0.07116 42 O 0.00834 -0.00282 -0.00461 43 O 0.02801 -0.02357 0.04364 44 O -0.00028 -0.00625 1.45709 45 O 0.00005 0.00090 1.40385 46 O -0.00032 0.00452 1.42072 47 Ru 0.00029 -0.00341 1.64219 48 Ru 0.00035 0.06665 -2.42176 49 Ru 0.00202 0.01470 -0.12254 50 Ru -0.00381 0.08904 -0.27223 51 Ru -0.00493 -0.00053 -0.01325 52 Ru -0.00581 0.02148 0.00254 53 Ru 0.00669 0.02194 0.03741 54 Ru 0.01644 -0.00806 0.02835 55 Ru 0.00040 -0.00367 1.63584 56 Ru 0.00116 -0.03369 -2.34936 57 Ru 0.00223 -0.13603 0.04892 58 Ru -0.00526 -0.01267 -0.24177 59 Ru 0.00359 0.00097 0.01926 60 Ru 0.00659 -0.02029 0.00542 61 Ru 0.00859 0.00405 0.00765 62 Ru 0.00048 0.00522 1.64854 63 Ru 0.00110 -0.01551 -2.40338 64 Ru 0.00079 0.16256 0.20288 65 Ru -0.00346 -0.05574 -0.29054 66 Ru -0.00303 0.01304 -0.02059 67 Ru -0.00995 -0.00500 0.00608 68 Ru 0.01130 -0.02309 0.00132 69 O -0.00526 0.00272 -0.03509 70 O 0.00555 -0.03225 0.05216 71 O -0.01554 -0.00097 0.03637 72 Ti -0.02029 0.00404 -0.03662 73 Ti -0.02878 -0.06096 0.00584 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198818 -0.001727 20.128862 ( 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 -0.005696 -0.022764 23.393451 ( 0.0000, 0.0000, 0.0000) 9 O 3.201070 -0.002511 22.764726 ( 0.0000, 0.0000, 0.0000) 10 O 1.231878 1.540254 21.437423 ( 0.0000, 0.0000, 0.0000) 11 O 5.164424 1.539004 21.436526 ( 0.0000, 0.0000, 0.0000) 12 O -0.002409 -0.004098 25.978608 ( 0.0000, 0.0000, 0.0000) 13 O 4.422252 1.531893 24.742827 ( 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 3.199257 3.067616 20.161254 ( 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 -0.009832 3.146003 23.417944 ( 0.0000, 0.0000, 0.0000) 23 O 3.202841 3.087232 22.537607 ( 0.0000, 0.0000, 0.0000) 24 O 1.238294 4.655410 21.409605 ( 0.0000, 0.0000, 0.0000) 25 O 5.159650 4.655457 21.406260 ( 0.0000, 0.0000, 0.0000) 26 O -0.002853 3.092419 25.796468 ( 0.0000, 0.0000, 0.0000) 27 O 4.407284 4.756225 24.778347 ( 0.0000, 0.0000, 0.0000) 28 O 1.977502 4.752378 24.767123 ( 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 3.198065 6.219336 20.158308 ( 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 -0.011184 6.186774 23.421866 ( 0.0000, 0.0000, 0.0000) 38 O 3.207865 6.197827 22.616997 ( 0.0000, 0.0000, 0.0000) 39 O 1.249463 7.761978 21.421386 ( 0.0000, 0.0000, 0.0000) 40 O 5.148055 7.763736 21.420073 ( 0.0000, 0.0000, 0.0000) 41 O -0.000453 6.241537 25.829386 ( 0.0000, 0.0000, 0.0000) 42 O 4.407768 7.751450 24.733734 ( 0.0000, 0.0000, 0.0000) 43 O 1.973295 7.752556 24.713564 ( 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 0.000478 -0.013281 21.431228 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197788 1.502565 21.466297 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190708 0.010252 24.968681 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003792 1.470927 24.758436 ( 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 -0.000431 3.102177 21.460895 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199218 4.613796 21.370623 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003613 4.674797 24.765200 ( 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 6.213434 21.445955 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198724 7.828837 21.415570 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.005927 7.832680 24.767321 ( 0.0000, 0.0000, 0.0000) 69 O 3.176680 3.091888 26.828491 ( 0.0000, 0.0000, 0.0000) 70 O 3.167961 -0.046779 26.646693 ( 0.0000, 0.0000, 0.0000) 71 O 1.963355 1.533984 24.721445 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194989 6.176725 24.448660 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.194902 3.146590 25.191380 ( 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 20:29:25 -2.72 +inf -534.170148 3 1 iter: 2 20:30:29 -3.22 -3.07 -534.547573 3 1 iter: 3 20:31:32 -3.53 -2.26 -534.267288 3 1 iter: 4 20:32:36 -3.94 -2.60 -534.152121 3 1 iter: 5 20:33:40 -4.78 -3.18 -534.145962 3 1 iter: 6 20:34:44 -5.06 -3.43 -534.145926 2 1 iter: 7 20:35:48 -5.24 -3.63 -534.145089 3 1 iter: 8 20:36:52 -5.52 -3.54 -534.148250 3 1 iter: 9 20:37:55 -5.63 -3.73 -534.147330 3 1 iter: 10 20:38:58 -5.75 -3.85 -534.146022 2 1 iter: 11 20:40:02 -5.77 -3.58 -534.147184 3 1 iter: 12 20:41:06 -5.74 -3.88 -534.149354 2 1 iter: 13 20:42:10 -5.97 -3.69 -534.147966 2 1 iter: 14 20:43:14 -6.19 -3.91 -534.147758 2 1 iter: 15 20:44:18 -6.69 -4.05 -534.147825 2 1 iter: 16 20:45:22 -6.68 -3.99 -534.146693 2 1 iter: 17 20:46:25 -6.99 -4.27 -534.146992 2 1 iter: 18 20:47:29 -7.37 -4.35 -534.147089 2 1 iter: 19 20:48:32 -6.75 -4.40 -534.146381 2 1 iter: 20 20:49:36 -6.82 -4.44 -534.146420 2 1 iter: 21 20:50:40 -7.14 -4.43 -534.146620 2 1 iter: 22 20:51:44 -7.67 -4.73 -534.146661 2 1 Converged after 22 iterations. Dipole moment: (-57.840919, -41.508016, -0.462846) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.851170 Potential: -580.469632 External: +0.000000 XC: -392.970558 Entropy (-ST): -1.702049 Local: +24.293385 -------------------------- Free energy: -534.997685 Extrapolated: -534.146661 Dipole-layer corrected work functions: 5.685001, 7.089235 eV Fermi level: -6.38712 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47914 0.47672 0 337 -6.42061 0.38863 0 338 -6.36214 0.29192 0 339 -6.31775 0.22214 1 336 -6.46985 0.46387 1 337 -6.42817 0.40080 1 338 -6.38921 0.33682 1 339 -6.34543 0.26484 No gap Forces in eV/Ang: 0 O -0.00003 0.00565 -0.33540 1 O -0.00093 -0.01676 0.51238 2 O -0.44966 -0.00640 -0.65833 3 O 0.44949 -0.00637 -0.65850 4 O -0.01172 0.01048 0.01015 5 O 0.00627 -0.06082 0.50519 6 O 0.01226 0.00405 -0.08240 7 O -0.01224 0.00400 -0.07889 8 O 0.00988 -0.02685 0.00087 9 O -0.00134 0.00540 0.00527 10 O 0.02407 0.00026 0.00858 11 O -0.02746 0.01329 -0.00027 12 O 0.01095 -0.03666 0.04047 13 O 0.01530 -0.01339 -0.02479 14 O 0.00033 -0.02002 -0.32354 15 O -0.00115 0.01278 0.51099 16 O -0.45170 0.00686 -0.65418 17 O 0.45133 0.00681 -0.65424 18 O -0.01387 0.00196 0.02828 19 O 0.00691 -0.05866 0.51541 20 O -0.05728 0.00080 -0.01143 21 O 0.05747 0.00035 -0.00813 22 O 0.01792 0.01212 0.01780 23 O -0.01277 -0.00936 0.02659 24 O -0.00881 0.00537 -0.01901 25 O -0.01587 0.00619 -0.02026 26 O 0.00444 0.01240 -0.02774 27 O 0.09194 -0.02284 0.00210 28 O -0.02704 0.01566 0.01804 29 O 0.00007 -0.00614 -0.32738 30 O -0.00040 -0.03256 0.41097 31 O -0.45130 -0.00003 -0.66792 32 O 0.45094 -0.00004 -0.66791 33 O -0.00102 -0.00908 0.00573 34 O 0.00853 0.02428 0.49479 35 O 0.01733 -0.03824 -0.09186 36 O -0.01782 -0.03803 -0.08871 37 O 0.01632 0.01123 0.00725 38 O -0.01391 -0.01010 0.07634 39 O -0.00054 -0.00773 -0.00402 40 O -0.00845 -0.01359 -0.01855 41 O -0.01080 -0.00723 0.02378 42 O 0.06359 0.01107 0.00356 43 O -0.01449 -0.00952 0.01607 44 O -0.00037 -0.00690 1.45896 45 O 0.00010 0.00126 1.40566 46 O -0.00046 0.00475 1.42231 47 Ru 0.00015 -0.00326 1.63712 48 Ru 0.00039 0.06651 -2.42735 49 Ru 0.00438 0.01140 -0.12606 50 Ru -0.00170 0.09152 -0.27513 51 Ru -0.00057 0.02629 0.01515 52 Ru 0.01791 0.00647 0.01644 53 Ru -0.01404 -0.00468 0.03313 54 Ru -0.00636 -0.03505 0.01144 55 Ru 0.00016 -0.00374 1.63074 56 Ru 0.00102 -0.03403 -2.35381 57 Ru 0.00356 -0.13189 0.04111 58 Ru -0.00269 -0.01372 -0.23968 59 Ru 0.00313 -0.00301 0.02999 60 Ru 0.00685 -0.00940 0.00482 61 Ru -0.00439 0.00788 0.01849 62 Ru 0.00025 0.00525 1.64366 63 Ru 0.00116 -0.01558 -2.40781 64 Ru -0.00003 0.16240 0.20816 65 Ru -0.00108 -0.05816 -0.29229 66 Ru -0.00073 -0.01089 -0.01807 67 Ru 0.00660 -0.00297 -0.01454 68 Ru 0.01383 -0.02963 0.00599 69 O 0.00731 -0.00947 -0.01095 70 O 0.02060 0.00847 0.02494 71 O 0.00137 0.01602 0.01835 72 Ti -0.01082 -0.00068 -0.08094 73 Ti -0.01941 0.02512 0.03702 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198591 -0.001885 20.128800 ( 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 -0.005695 -0.022834 23.393611 ( 0.0000, 0.0000, 0.0000) 9 O 3.201034 -0.002078 22.765923 ( 0.0000, 0.0000, 0.0000) 10 O 1.232308 1.540325 21.437988 ( 0.0000, 0.0000, 0.0000) 11 O 5.164010 1.539160 21.437012 ( 0.0000, 0.0000, 0.0000) 12 O -0.002373 -0.005193 25.980849 ( 0.0000, 0.0000, 0.0000) 13 O 4.421958 1.531629 24.743562 ( 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 3.198979 3.067703 20.161262 ( 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 -0.009450 3.145829 23.418776 ( 0.0000, 0.0000, 0.0000) 23 O 3.202745 3.086675 22.539201 ( 0.0000, 0.0000, 0.0000) 24 O 1.238053 4.655253 21.409351 ( 0.0000, 0.0000, 0.0000) 25 O 5.159556 4.655453 21.406124 ( 0.0000, 0.0000, 0.0000) 26 O -0.002907 3.092563 25.796665 ( 0.0000, 0.0000, 0.0000) 27 O 4.408431 4.755904 24.778064 ( 0.0000, 0.0000, 0.0000) 28 O 1.977187 4.752523 24.768203 ( 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 3.197978 6.218987 20.158638 ( 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 -0.010989 6.186445 23.422299 ( 0.0000, 0.0000, 0.0000) 38 O 3.207588 6.197541 22.618792 ( 0.0000, 0.0000, 0.0000) 39 O 1.249511 7.761704 21.421488 ( 0.0000, 0.0000, 0.0000) 40 O 5.147888 7.763310 21.419808 ( 0.0000, 0.0000, 0.0000) 41 O -0.000821 6.241524 25.830539 ( 0.0000, 0.0000, 0.0000) 42 O 4.408205 7.751362 24.733418 ( 0.0000, 0.0000, 0.0000) 43 O 1.973109 7.752707 24.714250 ( 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 0.000425 -0.013053 21.431351 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197952 1.502493 21.467221 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190305 0.010330 24.971276 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004250 1.469869 24.760316 ( 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 -0.000311 3.102006 21.461774 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199421 4.613294 21.371263 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003949 4.674914 24.765610 ( 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 6.213334 21.445615 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198714 7.828755 21.416097 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.006190 7.832567 24.767830 ( 0.0000, 0.0000, 0.0000) 69 O 3.178680 3.093575 26.831229 ( 0.0000, 0.0000, 0.0000) 70 O 3.169848 -0.049033 26.649110 ( 0.0000, 0.0000, 0.0000) 71 O 1.962807 1.534103 24.726155 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194132 6.176708 24.448149 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.194184 3.146470 25.194397 ( 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 20:53:59 -3.56 +inf -534.169832 3 1 iter: 2 20:55:04 -3.35 -3.03 -535.541001 3 1 iter: 3 20:56:07 -3.56 -1.99 -534.154060 3 1 iter: 4 20:57:11 -4.31 -3.23 -534.146473 3 1 iter: 5 20:58:15 -4.89 -3.51 -534.146776 3 1 iter: 6 20:59:19 -5.24 -3.72 -534.147083 2 1 iter: 7 21:00:23 -5.50 -3.93 -534.148190 2 1 iter: 8 21:01:27 -6.14 -4.22 -534.147447 2 1 iter: 9 21:02:31 -5.98 -4.06 -534.149078 2 1 iter: 10 21:03:35 -6.15 -3.94 -534.148036 2 1 iter: 11 21:04:38 -6.31 -4.55 -534.147447 2 1 iter: 12 21:05:42 -6.80 -4.30 -534.147625 2 1 iter: 13 21:06:46 -7.09 -4.44 -534.147852 2 1 iter: 14 21:07:50 -7.41 -4.92 -534.147744 2 1 Converged after 14 iterations. Dipole moment: (-57.812498, -41.255778, -0.462855) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.483493 Potential: -580.177273 External: +0.000000 XC: -392.902038 Entropy (-ST): -1.701607 Local: +24.298877 -------------------------- Free energy: -534.998548 Extrapolated: -534.147744 Dipole-layer corrected work functions: 5.685187, 7.089449 eV Fermi level: -6.38732 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.47998 0.47760 0 337 -6.42100 0.38894 0 338 -6.36231 0.29186 0 339 -6.31793 0.22212 1 336 -6.47034 0.46427 1 337 -6.42844 0.40092 1 338 -6.38931 0.33666 1 339 -6.34562 0.26482 No gap Forces in eV/Ang: 0 O -0.00003 0.00554 -0.33560 1 O -0.00071 -0.01674 0.51454 2 O -0.44974 -0.00644 -0.65822 3 O 0.44958 -0.00642 -0.65836 4 O -0.00958 0.01131 0.02393 5 O 0.00582 -0.05956 0.50855 6 O 0.01210 0.00403 -0.08246 7 O -0.01207 0.00402 -0.08001 8 O 0.01123 -0.02256 0.01196 9 O -0.00166 -0.00257 -0.00367 10 O 0.01655 -0.00222 0.00912 11 O -0.01787 0.01192 -0.00435 12 O 0.00990 -0.03044 0.02493 13 O 0.00874 -0.01447 -0.01379 14 O 0.00028 -0.01984 -0.32387 15 O -0.00086 0.01275 0.51246 16 O -0.45187 0.00690 -0.65410 17 O 0.45153 0.00686 -0.65412 18 O -0.01067 -0.00558 0.04408 19 O 0.00611 -0.06051 0.52131 20 O -0.05699 0.00107 -0.01246 21 O 0.05725 0.00077 -0.01013 22 O 0.01383 0.00991 0.01353 23 O -0.01467 -0.00382 0.00274 24 O 0.00026 0.00530 -0.01105 25 O -0.01355 0.00115 -0.01619 26 O -0.00029 0.00968 -0.02233 27 O 0.05022 -0.01987 0.00379 28 O -0.01724 0.00400 0.00927 29 O 0.00007 -0.00628 -0.32721 30 O -0.00024 -0.03261 0.41188 31 O -0.45144 -0.00004 -0.66785 32 O 0.45110 -0.00004 -0.66784 33 O 0.00012 -0.00593 0.00957 34 O 0.00818 0.02400 0.49156 35 O 0.01734 -0.03896 -0.09235 36 O -0.01769 -0.03890 -0.08989 37 O 0.01766 0.01649 0.00390 38 O -0.01061 -0.01290 0.03401 39 O -0.00301 -0.00493 0.00049 40 O -0.00312 -0.00840 -0.01263 41 O -0.00710 -0.00505 0.00705 42 O 0.04881 0.01515 0.00529 43 O -0.01816 -0.00154 0.00855 44 O -0.00035 -0.00698 1.45782 45 O 0.00003 0.00137 1.40474 46 O -0.00039 0.00475 1.42139 47 Ru 0.00017 -0.00332 1.63755 48 Ru 0.00035 0.06627 -2.42836 49 Ru 0.00387 0.01125 -0.12426 50 Ru -0.00191 0.09239 -0.27302 51 Ru 0.00028 0.01859 0.01355 52 Ru 0.01224 0.00456 0.01189 53 Ru -0.00047 -0.01896 0.01990 54 Ru -0.00742 -0.03225 0.00187 55 Ru 0.00017 -0.00374 1.63118 56 Ru 0.00088 -0.03412 -2.35444 57 Ru 0.00302 -0.13158 0.04321 58 Ru -0.00292 -0.01529 -0.23861 59 Ru 0.00091 -0.00277 0.01980 60 Ru -0.00179 -0.00657 0.00806 61 Ru 0.00027 0.00615 0.01783 62 Ru 0.00026 0.00530 1.64408 63 Ru 0.00102 -0.01519 -2.40855 64 Ru -0.00028 0.16199 0.21248 65 Ru -0.00139 -0.05730 -0.29176 66 Ru -0.00060 -0.00934 -0.01072 67 Ru 0.00486 0.00186 -0.01023 68 Ru 0.01336 -0.02724 0.00606 69 O -0.00274 -0.01564 -0.00934 70 O 0.02240 0.01715 0.01626 71 O 0.00809 0.01720 0.00916 72 Ti 0.00896 -0.00626 -0.03738 73 Ti -0.00552 0.03482 0.01235 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O ORu O TiTiO O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.198245 -0.001822 20.129729 ( 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 -0.005432 -0.022947 23.394263 ( 0.0000, 0.0000, 0.0000) 9 O 3.200756 -0.001810 22.766878 ( 0.0000, 0.0000, 0.0000) 10 O 1.233005 1.540238 21.438697 ( 0.0000, 0.0000, 0.0000) 11 O 5.163398 1.539472 21.437217 ( 0.0000, 0.0000, 0.0000) 12 O -0.002414 -0.006737 25.983463 ( 0.0000, 0.0000, 0.0000) 13 O 4.421892 1.531153 24.744397 ( 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 3.198592 3.067592 20.162772 ( 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 -0.008959 3.145580 23.419678 ( 0.0000, 0.0000, 0.0000) 23 O 3.202332 3.086085 22.540041 ( 0.0000, 0.0000, 0.0000) 24 O 1.237958 4.655136 21.409298 ( 0.0000, 0.0000, 0.0000) 25 O 5.159168 4.655269 21.405850 ( 0.0000, 0.0000, 0.0000) 26 O -0.003137 3.093114 25.796490 ( 0.0000, 0.0000, 0.0000) 27 O 4.410151 4.755263 24.777809 ( 0.0000, 0.0000, 0.0000) 28 O 1.976251 4.752277 24.769105 ( 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 3.197992 6.218563 20.159393 ( 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 -0.010448 6.186671 23.422576 ( 0.0000, 0.0000, 0.0000) 38 O 3.207184 6.196973 22.621579 ( 0.0000, 0.0000, 0.0000) 39 O 1.249453 7.761392 21.421910 ( 0.0000, 0.0000, 0.0000) 40 O 5.147856 7.762866 21.419674 ( 0.0000, 0.0000, 0.0000) 41 O -0.001230 6.241532 25.830762 ( 0.0000, 0.0000, 0.0000) 42 O 4.409415 7.751632 24.732982 ( 0.0000, 0.0000, 0.0000) 43 O 1.972132 7.753186 24.714395 ( 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 0.000486 -0.012488 21.431928 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198430 1.502435 21.468299 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189755 0.010042 24.973463 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004845 1.468302 24.762108 ( 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 -0.000188 3.101736 21.462807 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199504 4.612760 21.372381 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004204 4.675039 24.765968 ( 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 -0.000075 6.213002 21.445204 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198895 7.828665 21.416650 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.006288 7.832231 24.768207 ( 0.0000, 0.0000, 0.0000) 69 O 3.180289 3.094615 26.833611 ( 0.0000, 0.0000, 0.0000) 70 O 3.171949 -0.050431 26.651105 ( 0.0000, 0.0000, 0.0000) 71 O 1.962275 1.534653 24.730587 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193646 6.176479 24.447420 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.193766 3.147579 25.197128 ( 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 21:10:05 -3.47 +inf -534.336085 3 1 iter: 2 21:11:09 -2.33 -2.50 -551.791831 3 1 iter: 3 21:12:13 -2.54 -1.51 -534.192694 4 1 iter: 4 21:13:17 -3.30 -2.74 -534.150690 3 1 iter: 5 21:14:20 -3.80 -3.28 -534.151497 3 1 iter: 6 21:15:24 -4.29 -3.50 -534.149538 3 1 iter: 7 21:16:28 -4.72 -3.69 -534.148809 2 1 iter: 8 21:17:32 -4.96 -3.79 -534.149881 2 1 iter: 9 21:18:36 -5.41 -4.07 -534.149712 2 1 iter: 10 21:19:40 -5.74 -4.14 -534.149312 2 1 iter: 11 21:20:44 -5.87 -4.28 -534.149802 2 1 iter: 12 21:21:48 -6.14 -4.14 -534.148485 2 1 iter: 13 21:22:53 -6.57 -4.19 -534.148733 2 1 iter: 14 21:23:56 -6.70 -4.35 -534.148896 2 1 iter: 15 21:25:00 -6.97 -4.48 -534.148923 2 1 iter: 16 21:26:04 -7.23 -4.71 -534.148839 2 1 iter: 17 21:27:08 -7.44 -4.64 -534.149018 2 1 Converged after 17 iterations. Dipole moment: (-57.818823, -41.043454, -0.463244) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.266790 Potential: -580.002711 External: +0.000000 XC: -392.862342 Entropy (-ST): -1.700388 Local: +24.299439 -------------------------- Free energy: -534.999212 Extrapolated: -534.149018 Dipole-layer corrected work functions: 5.684547, 7.089989 eV Fermi level: -6.38727 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.48048 0.47834 0 337 -6.42121 0.38937 0 338 -6.36219 0.29176 0 339 -6.31800 0.22228 1 336 -6.47065 0.46478 1 337 -6.42868 0.40139 1 338 -6.38960 0.33722 1 339 -6.34551 0.26472 No gap Forces in eV/Ang: 0 O -0.00005 0.00515 -0.33577 1 O -0.00035 -0.01654 0.51525 2 O -0.45015 -0.00638 -0.65754 3 O 0.45000 -0.00638 -0.65763 4 O -0.00608 0.00762 0.00994 5 O 0.00583 -0.05793 0.51499 6 O 0.01108 0.00437 -0.07991 7 O -0.01125 0.00447 -0.07831 8 O 0.00798 -0.01665 0.01026 9 O 0.00077 -0.00425 -0.00850 10 O 0.00146 -0.00045 0.00776 11 O 0.00004 0.00517 0.00050 12 O 0.01313 -0.02190 0.00387 13 O -0.00609 -0.01519 -0.00736 14 O 0.00021 -0.01975 -0.32405 15 O -0.00051 0.01259 0.51322 16 O -0.45234 0.00695 -0.65352 17 O 0.45199 0.00691 -0.65352 18 O -0.00699 -0.00389 0.01086 19 O 0.00641 -0.06201 0.52633 20 O -0.05736 0.00034 -0.01112 21 O 0.05769 0.00030 -0.00900 22 O 0.00897 0.00567 0.00476 23 O -0.01360 0.00155 0.01060 24 O 0.00039 0.00435 -0.00510 25 O -0.00144 0.00048 -0.00562 26 O -0.00181 -0.00410 -0.00727 27 O -0.00513 -0.00765 -0.00167 28 O 0.01746 0.00808 0.00526 29 O 0.00008 -0.00613 -0.32726 30 O -0.00012 -0.03282 0.41199 31 O -0.45185 -0.00014 -0.66723 32 O 0.45154 -0.00014 -0.66722 33 O -0.00061 -0.00280 0.00171 34 O 0.00817 0.02282 0.48938 35 O 0.01637 -0.03881 -0.09037 36 O -0.01660 -0.03907 -0.08834 37 O 0.01297 0.00651 0.00267 38 O -0.00576 -0.00812 -0.01972 39 O -0.00531 -0.00234 -0.00059 40 O 0.00223 -0.00299 -0.00690 41 O -0.00552 -0.00641 0.01824 42 O 0.01267 0.01208 0.00331 43 O 0.01138 -0.00908 0.01281 44 O -0.00028 -0.00684 1.46049 45 O -0.00006 0.00160 1.40769 46 O -0.00026 0.00442 1.42434 47 Ru 0.00017 -0.00343 1.63882 48 Ru 0.00030 0.06575 -2.42479 49 Ru 0.00245 0.01061 -0.11252 50 Ru -0.00172 0.09361 -0.26951 51 Ru -0.00004 0.00349 0.00748 52 Ru 0.00257 -0.00383 0.01319 53 Ru 0.01427 -0.01143 0.00685 54 Ru -0.00335 -0.01709 0.00900 55 Ru 0.00019 -0.00361 1.63252 56 Ru 0.00079 -0.03413 -2.35110 57 Ru 0.00185 -0.13027 0.05905 58 Ru -0.00283 -0.01780 -0.23605 59 Ru 0.00136 0.00259 0.01055 60 Ru -0.00722 -0.00070 0.00153 61 Ru 0.00353 -0.00127 0.00343 62 Ru 0.00026 0.00525 1.64540 63 Ru 0.00080 -0.01458 -2.40514 64 Ru -0.00059 0.16068 0.22215 65 Ru -0.00154 -0.05579 -0.28942 66 Ru -0.00216 -0.00305 -0.00641 67 Ru 0.00056 0.00261 -0.00493 68 Ru 0.00834 -0.01279 0.01168 69 O -0.00537 -0.01057 -0.00443 70 O 0.02084 0.01113 0.02219 71 O 0.02270 0.01134 0.00092 72 Ti 0.02122 -0.00203 0.02311 73 Ti 0.00526 0.01309 -0.00805 Writing to Ti-BD2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.332 4.331 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 529.612 529.612 0.9% | Hamiltonian: 21.236 0.005 0.0% | Atomic: 2.706 0.033 0.0% | XC Correction: 2.673 2.673 0.0% | Calculate atomic Hamiltonians: 0.318 0.318 0.0% | Communicate: 9.057 9.057 0.0% | Hartree integrate/restrict: 0.207 0.207 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.501 1.992 0.0% | Communicate bwd 0: 0.628 0.628 0.0% | Communicate bwd 1: 0.734 0.734 0.0% | Communicate fwd 0: 0.582 0.582 0.0% | Communicate fwd 1: 0.756 0.756 0.0% | fft: 0.359 0.359 0.0% | fft2: 0.449 0.449 0.0% | XC 3D grid: 3.421 3.421 0.0% | vbar: 0.021 0.021 0.0% | LCAO initialization: 50.620 4.487 0.0% | LCAO eigensolver: 22.635 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.892 6.892 0.0% | Orbital Layouts: 15.649 15.649 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.074 0.074 0.0% | LCAO to grid: 19.845 19.845 0.0% | Set positions (LCAO WFS): 3.654 2.954 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: 0.369 0.369 0.0% | mktci: 0.326 0.326 0.0% | Redistribute: 0.051 0.051 0.0% | SCF-cycle: 57027.089 2.355 0.0% | Davidson: 56150.037 9185.099 15.5% |-----| Apply hamiltonian: 1307.556 1307.556 2.2% || Subspace diag: 8414.845 0.575 0.0% | calc_h_matrix: 3379.508 2341.529 3.9% |-| Apply hamiltonian: 1037.979 1037.979 1.8% || diagonalize: 471.056 471.056 0.8% | rotate_psi: 4563.707 4563.707 7.7% |--| calc. matrices: 23484.058 17192.696 29.0% |-----------| Apply hamiltonian: 6291.362 6291.362 10.6% |---| diagonalize: 4562.980 4562.980 7.7% |--| rotate_psi: 9195.500 9195.500 15.5% |-----| Density: 116.973 0.029 0.0% | Atomic density matrices: 13.111 13.111 0.0% | Mix: 5.678 5.678 0.0% | Multipole moments: 1.102 1.102 0.0% | Pseudo density: 97.054 97.034 0.2% | Symmetrize density: 0.020 0.020 0.0% | Hamiltonian: 536.505 0.132 0.0% | Atomic: 70.262 0.851 0.0% | XC Correction: 69.411 69.411 0.1% | Calculate atomic Hamiltonians: 8.072 8.072 0.0% | Communicate: 224.755 224.755 0.4% | Hartree integrate/restrict: 5.239 5.239 0.0% | Poisson: 140.091 50.829 0.1% | Communicate bwd 0: 16.338 16.338 0.0% | Communicate bwd 1: 18.506 18.506 0.0% | Communicate fwd 0: 14.947 14.947 0.0% | Communicate fwd 1: 19.059 19.059 0.0% | fft: 9.284 9.284 0.0% | fft2: 11.128 11.128 0.0% | XC 3D grid: 87.440 87.440 0.1% | vbar: 0.515 0.515 0.0% | Orthonormalize: 221.219 0.046 0.0% | calc_s_matrix: 40.097 40.097 0.1% | inverse-cholesky: 93.485 93.485 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 87.586 87.586 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1654.350 1654.350 2.8% || ------------------------------------------------------------------- Total: 59287.292 100.0% Memory usage: 502.20 MiB Date: Thu Nov 25 21:27:24 2021