___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node486.cluster Date: Sun Jan 30 16:31:16 2022 Arch: x86_64 Pid: 2687 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: -2862216.892749 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: 81.93 MiB Calculator: 229.34 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.01 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: 221.89 MiB Arrays psit_nG: 145.55 MiB Eigensolver: 75.27 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 414 Bands to converge: occupied states only Number of valence electrons: 682 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 414 bands from LCAO basis set O ORu O Ru O O O Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196736 0.001300 20.162067 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.002289 -0.037683 23.389909 ( 0.0000, 0.0000, 0.0000) 9 O 3.194989 -0.015880 22.746825 ( 0.0000, 0.0000, 0.0000) 10 O 1.247716 1.547159 21.424320 ( 0.0000, 0.0000, 0.0000) 11 O 5.145346 1.547241 21.424843 ( 0.0000, 0.0000, 0.0000) 12 O -0.002247 0.030836 25.776526 ( 0.0000, 0.0000, 0.0000) 13 O 4.436408 1.564851 24.594256 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196825 3.103893 20.167128 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.001785 3.130859 23.358110 ( 0.0000, 0.0000, 0.0000) 23 O 3.195083 3.119393 22.730863 ( 0.0000, 0.0000, 0.0000) 24 O 1.234737 4.662845 21.410344 ( 0.0000, 0.0000, 0.0000) 25 O 5.160544 4.663213 21.409664 ( 0.0000, 0.0000, 0.0000) 26 O -0.001983 3.078586 25.939463 ( 0.0000, 0.0000, 0.0000) 27 O 4.430539 4.638701 24.723146 ( 0.0000, 0.0000, 0.0000) 28 O 1.965429 4.641275 24.723686 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198661 6.218024 20.177158 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001312 6.241928 23.387718 ( 0.0000, 0.0000, 0.0000) 38 O 3.199894 6.217883 22.552736 ( 0.0000, 0.0000, 0.0000) 39 O 1.235298 7.777055 21.410600 ( 0.0000, 0.0000, 0.0000) 40 O 5.159963 7.777095 21.409982 ( 0.0000, 0.0000, 0.0000) 41 O -0.002839 6.186493 25.765138 ( 0.0000, 0.0000, 0.0000) 42 O 4.424398 7.777368 24.736205 ( 0.0000, 0.0000, 0.0000) 43 O 1.970361 7.776838 24.736732 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000538 0.000922 21.424302 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195726 1.549262 21.473570 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197750 -0.026997 24.873965 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001025 1.604854 24.692124 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000664 3.106478 21.405814 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198116 3.125179 24.884564 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000900 4.572144 24.746564 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000065 6.220123 21.440702 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000178 7.789062 24.720557 ( 0.0000, 0.0000, 0.0000) 68 O 3.190164 2.950662 26.561205 ( 0.0000, 0.0000, 0.0000) 69 O 3.197148 0.163027 26.552165 ( 0.0000, 0.0000, 0.0000) 70 O 1.959894 1.562712 24.594547 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196232 6.206328 25.212094 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197417 7.784034 21.454325 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197349 4.652218 21.452913 ( 0.0000, 0.0000, 0.0000) 74 O 3.190164 6.150662 26.561205 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:33:11 +0.44 +inf -667.801482 4 1 iter: 2 16:34:07 +1.92 -1.02 -2207.592346 37 1 iter: 3 16:35:03 +0.34 -0.57 -604.745331 39 1 iter: 4 16:35:59 +1.16 -1.08 -683.333333 3 1 iter: 5 16:36:54 +1.22 -1.07 -711.078421 35 1 iter: 6 16:37:50 +0.51 -1.08 -588.667180 4 1 iter: 7 16:38:46 -0.27 -1.24 -553.135870 35 1 iter: 8 16:39:42 -0.85 -1.35 -562.265747 3 1 iter: 9 16:40:37 -0.61 -1.29 -563.345844 3 1 iter: 10 16:41:33 -0.87 -1.33 -550.025217 3 1 iter: 11 16:42:29 -1.03 -1.35 -536.936701 37 1 iter: 12 16:43:25 -1.44 -1.53 -536.411263 4 1 iter: 13 16:44:21 -1.85 -1.54 -536.338704 4 1 iter: 14 16:45:16 -1.94 -1.55 -535.873380 4 1 iter: 15 16:46:12 -1.77 -1.58 -535.587854 36 1 iter: 16 16:47:08 -1.66 -1.63 -534.782808 3 1 iter: 17 16:48:03 -1.70 -1.78 -534.862282 36 1 iter: 18 16:48:59 -1.95 -1.85 -537.816865 35 1 iter: 19 16:49:55 -2.16 -1.79 -535.565370 3 1 iter: 20 16:50:50 -2.57 -1.88 -534.306315 3 1 iter: 21 16:51:46 -2.55 -2.18 -535.286408 3 1 iter: 22 16:52:41 -2.95 -1.96 -534.348840 3 1 iter: 23 16:53:37 -3.09 -2.19 -534.596020 3 1 iter: 24 16:54:33 -3.11 -2.13 -534.257684 3 1 iter: 25 16:55:29 -3.14 -2.29 -534.118888 3 1 iter: 26 16:56:24 -3.60 -2.54 -534.100684 3 1 iter: 27 16:57:20 -3.77 -2.53 -534.083090 3 1 iter: 28 16:58:16 -3.41 -2.65 -534.049282 3 1 iter: 29 16:59:11 -3.94 -2.90 -534.061320 3 1 iter: 30 17:00:07 -3.85 -2.84 -534.072210 3 1 iter: 31 17:01:03 -4.31 -2.92 -534.045729 3 1 iter: 32 17:01:58 -4.42 -3.17 -534.046785 3 1 iter: 33 17:02:54 -4.65 -3.29 -534.058093 3 1 iter: 34 17:03:50 -4.90 -3.20 -534.049641 2 1 iter: 35 17:04:45 -4.96 -3.41 -534.050227 3 1 iter: 36 17:05:41 -5.26 -3.38 -534.050085 3 1 iter: 37 17:06:37 -5.30 -3.50 -534.046741 2 1 iter: 38 17:07:33 -5.35 -3.62 -534.046113 2 1 iter: 39 17:08:29 -5.79 -3.64 -534.054244 3 1 iter: 40 17:09:24 -5.69 -3.49 -534.046602 2 1 iter: 41 17:10:20 -6.06 -3.70 -534.047298 2 1 iter: 42 17:11:16 -6.39 -3.81 -534.046952 2 1 iter: 43 17:12:11 -6.29 -3.86 -534.046799 3 1 iter: 44 17:13:07 -6.27 -3.74 -534.047766 2 1 iter: 45 17:14:03 -6.12 -4.09 -534.047647 2 1 iter: 46 17:14:59 -6.41 -4.24 -534.048923 2 1 iter: 47 17:15:54 -7.11 -4.13 -534.048232 2 1 iter: 48 17:16:50 -7.06 -4.30 -534.048202 2 1 iter: 49 17:17:46 -6.78 -4.41 -534.047633 2 1 iter: 50 17:18:41 -6.87 -4.20 -534.048118 2 1 iter: 51 17:19:37 -7.57 -4.52 -534.047933 2 1 Converged after 51 iterations. Dipole moment: (-60.152105, -51.446330, -0.114435) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +486.977697 Potential: -640.636909 External: +0.000000 XC: -403.099323 Entropy (-ST): -1.798262 Local: +23.609731 -------------------------- Free energy: -534.947064 Extrapolated: -534.047933 Dipole-layer corrected work functions: 5.686746, 6.033932 eV Fermi level: -5.86034 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -5.94173 0.46196 0 340 -5.92696 0.44043 0 341 -5.79806 0.23276 0 342 -5.75335 0.17029 1 339 -5.93077 0.44610 1 340 -5.89485 0.39029 1 341 -5.85202 0.31947 1 342 -5.83242 0.28711 Gap: 0.043 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 0.01116 -0.33515 1 O 0.00019 0.03110 0.50666 2 O -0.46370 0.00090 -0.66135 3 O 0.46379 0.00091 -0.66123 4 O 0.00548 0.16290 -0.20834 5 O -0.00235 0.01236 0.40200 6 O -0.10104 0.00274 -0.06462 7 O 0.10040 0.00277 -0.06683 8 O -0.01988 0.01665 -0.08951 9 O 0.01833 0.03799 0.37261 10 O 0.24815 -0.00255 0.02184 11 O -0.24170 -0.00611 0.02671 12 O 0.01510 0.07685 0.21269 13 O -0.12966 0.01988 0.15454 14 O -0.00001 -0.01445 -0.34413 15 O 0.00030 -0.02429 0.51172 16 O -0.46212 -0.00275 -0.65085 17 O 0.46205 -0.00282 -0.65092 18 O 0.00186 -0.18577 -0.29427 19 O -0.00221 -0.04169 0.34580 20 O -0.09463 0.03041 -0.02737 21 O 0.09452 0.03218 -0.02756 22 O -0.01466 -0.00111 -0.13275 23 O 0.00354 -0.00347 0.41018 24 O -0.41303 0.01060 -0.11700 25 O 0.41279 0.00491 -0.10578 26 O 0.01047 -0.05116 0.25445 27 O -0.54483 0.55637 -0.01843 28 O 0.53491 0.52660 -0.03083 29 O -0.00019 -0.00004 -0.29956 30 O -0.00050 0.00178 0.53596 31 O -0.46244 0.00243 -0.65052 32 O 0.46241 0.00249 -0.65057 33 O -0.00306 0.01269 -1.22730 34 O 0.00062 0.00783 0.54053 35 O -0.08899 -0.03655 -0.03597 36 O 0.08880 -0.03831 -0.03617 37 O -0.01136 0.00700 -0.22321 38 O -0.02363 0.00999 0.92153 39 O -0.37060 -0.00441 -0.11036 40 O 0.37418 -0.00253 -0.09854 41 O 0.00919 0.00355 0.51666 42 O -0.60044 -0.77941 0.08962 43 O 0.59708 -0.76378 0.08561 44 O -0.00006 0.02176 1.43965 45 O 0.00005 -0.02191 1.43475 46 O 0.00006 0.00144 1.41137 47 Ru -0.00006 0.00984 1.64561 48 Ru -0.00045 0.00199 -2.38816 49 Ru -0.00033 0.11591 0.17622 50 Ru 0.00152 -0.03312 -0.39349 51 Ru -0.00046 0.18212 0.12680 52 Ru 0.01079 0.03858 -0.29863 53 Ru -0.00364 1.43996 -1.20737 54 Ru -0.00301 -0.05943 -0.17206 55 Ru -0.00002 -0.01045 1.64640 56 Ru 0.00003 0.05660 -2.41725 57 Ru -0.00057 -0.13655 0.21990 58 Ru 0.00055 0.08886 -0.36660 59 Ru -0.00022 -0.12359 0.10185 60 Ru -0.00016 -1.44079 -1.22498 61 Ru -0.01090 0.65656 -0.37216 62 Ru -0.00010 -0.00010 1.62170 63 Ru 0.00011 -0.06443 -2.41846 64 Ru 0.00129 0.00827 0.27598 65 Ru 0.00088 -0.04942 -0.32761 66 Ru -0.00255 -0.00512 0.31444 67 Ru -0.00002 -0.58805 -0.45206 68 O 0.00915 0.15755 0.77862 69 O 0.00424 -0.12029 0.76719 70 O 0.11691 0.02774 0.15012 71 Ru 0.21536 2.05694 -45.47524 72 Ti 0.00204 -0.98295 0.80324 73 Ti 0.00336 0.91139 0.86425 74 O -0.19218 -1.71263 44.95019 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O Ru O O O Ru O O O O Ru Ru O Ru OTi O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196740 0.001443 20.161884 ( 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 0.002271 -0.037668 23.389831 ( 0.0000, 0.0000, 0.0000) 9 O 3.195005 -0.015847 22.747153 ( 0.0000, 0.0000, 0.0000) 10 O 1.247934 1.547157 21.424340 ( 0.0000, 0.0000, 0.0000) 11 O 5.145133 1.547236 21.424867 ( 0.0000, 0.0000, 0.0000) 12 O -0.002234 0.030903 25.776713 ( 0.0000, 0.0000, 0.0000) 13 O 4.436295 1.564869 24.594392 ( 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 3.196826 3.103730 20.166870 ( 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 0.001772 3.130858 23.357994 ( 0.0000, 0.0000, 0.0000) 23 O 3.195086 3.119390 22.731223 ( 0.0000, 0.0000, 0.0000) 24 O 1.234374 4.662854 21.410241 ( 0.0000, 0.0000, 0.0000) 25 O 5.160906 4.663217 21.409571 ( 0.0000, 0.0000, 0.0000) 26 O -0.001973 3.078541 25.939686 ( 0.0000, 0.0000, 0.0000) 27 O 4.430060 4.639190 24.723130 ( 0.0000, 0.0000, 0.0000) 28 O 1.965899 4.641738 24.723659 ( 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 6.218036 20.176080 ( 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 0.001302 6.241934 23.387521 ( 0.0000, 0.0000, 0.0000) 38 O 3.199874 6.217892 22.553545 ( 0.0000, 0.0000, 0.0000) 39 O 1.234973 7.777051 21.410504 ( 0.0000, 0.0000, 0.0000) 40 O 5.160292 7.777092 21.409895 ( 0.0000, 0.0000, 0.0000) 41 O -0.002831 6.186496 25.765592 ( 0.0000, 0.0000, 0.0000) 42 O 4.423870 7.776684 24.736284 ( 0.0000, 0.0000, 0.0000) 43 O 1.970886 7.776167 24.736807 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000538 0.001082 21.424413 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195735 1.549296 21.473308 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197746 -0.025732 24.872904 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001023 1.604801 24.691973 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000664 3.106369 21.405904 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198116 3.123913 24.883488 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000891 4.572721 24.746237 ( 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 0.000063 6.220119 21.440978 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000178 7.788546 24.720160 ( 0.0000, 0.0000, 0.0000) 68 O 3.190172 2.950800 26.561889 ( 0.0000, 0.0000, 0.0000) 69 O 3.197152 0.162921 26.552839 ( 0.0000, 0.0000, 0.0000) 70 O 1.959996 1.562736 24.594679 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196422 6.208135 25.172136 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197419 7.783170 21.455031 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197352 4.653019 21.453673 ( 0.0000, 0.0000, 0.0000) 74 O 3.189995 6.149157 26.600702 ( 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 17:21:49 -1.44 +inf -551.020663 4 1 iter: 2 17:22:45 +0.93 -1.54 -1493.940919 39 1 iter: 3 17:23:41 -0.67 -0.70 -637.511565 37 1 iter: 4 17:24:37 -0.67 -1.20 -542.894540 36 1 iter: 5 17:25:33 -0.61 -1.73 -540.047622 4 1 iter: 6 17:26:29 -0.81 -1.81 -538.802968 4 1 iter: 7 17:27:25 -0.19 -1.94 -538.469811 37 1 iter: 8 17:28:21 -0.38 -1.87 -536.867775 3 1 iter: 9 17:29:16 -0.33 -2.25 -542.209507 4 1 iter: 10 17:30:12 -1.06 -1.69 -537.844866 3 1 iter: 11 17:31:08 -1.44 -2.05 -537.418032 3 1 iter: 12 17:32:04 -2.09 -2.16 -537.253692 4 1 iter: 13 17:33:00 -1.79 -2.32 -537.821504 4 1 iter: 14 17:33:55 -2.09 -2.03 -537.453472 3 1 iter: 15 17:34:51 -2.56 -2.10 -536.848665 3 1 iter: 16 17:35:47 -2.79 -2.59 -536.800126 3 1 iter: 17 17:36:43 -3.07 -2.99 -536.795788 3 1 iter: 18 17:37:39 -3.22 -2.99 -536.787448 2 1 iter: 19 17:38:34 -3.32 -3.08 -536.802178 3 1 iter: 20 17:39:30 -3.43 -2.92 -536.776332 2 1 iter: 21 17:40:26 -3.57 -3.29 -536.776657 3 1 iter: 22 17:41:22 -3.73 -3.28 -536.818307 3 1 iter: 23 17:42:18 -3.90 -2.94 -536.787344 3 1 iter: 24 17:43:14 -4.00 -3.21 -536.775476 3 1 iter: 25 17:44:09 -4.20 -3.57 -536.775170 2 1 iter: 26 17:45:05 -4.32 -3.68 -536.773977 2 1 iter: 27 17:46:01 -4.43 -3.46 -536.773023 2 1 iter: 28 17:46:57 -4.59 -3.35 -536.778017 3 1 iter: 29 17:47:53 -4.71 -3.72 -536.775040 3 1 iter: 30 17:48:49 -4.81 -3.66 -536.775976 2 1 iter: 31 17:49:45 -5.00 -3.70 -536.775855 2 1 iter: 32 17:50:40 -5.02 -3.67 -536.775924 2 1 iter: 33 17:51:36 -5.21 -3.68 -536.777902 2 1 iter: 34 17:52:32 -5.32 -3.92 -536.774466 2 1 iter: 35 17:53:28 -5.40 -3.41 -536.776745 2 1 iter: 36 17:54:23 -5.49 -3.93 -536.779335 2 1 iter: 37 17:55:19 -5.84 -4.50 -536.778423 2 1 iter: 38 17:56:15 -5.92 -4.59 -536.778275 2 1 iter: 39 17:57:11 -6.06 -4.56 -536.779221 2 1 iter: 40 17:58:07 -6.23 -4.36 -536.778854 2 1 iter: 41 17:59:02 -6.35 -4.66 -536.778949 2 1 iter: 42 17:59:58 -6.59 -4.49 -536.778885 2 1 iter: 43 18:00:54 -6.78 -4.75 -536.778676 2 1 iter: 44 18:01:50 -6.92 -4.86 -536.778205 2 1 iter: 45 18:02:45 -7.12 -4.51 -536.778794 2 1 iter: 46 18:03:41 -7.27 -4.90 -536.778333 2 1 iter: 47 18:04:37 -7.50 -4.68 -536.778362 2 1 Converged after 47 iterations. Dipole moment: (-60.154652, -51.617752, -0.174359) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +461.204398 Potential: -620.825495 External: +0.000000 XC: -400.353927 Entropy (-ST): -1.821276 Local: +24.107301 -------------------------- Free energy: -537.689000 Extrapolated: -536.778362 Dipole-layer corrected work functions: 5.686568, 6.215558 eV Fermi level: -5.95106 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.03104 0.45995 0 340 -6.01710 0.43957 0 341 -5.88949 0.23383 0 342 -5.84375 0.16987 1 339 -6.01964 0.44335 1 340 -5.98602 0.39101 1 341 -5.93698 0.30990 1 342 -5.92235 0.28581 Gap: 0.049 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00005 0.01176 -0.33732 1 O 0.00019 0.03123 0.50985 2 O -0.46405 0.00085 -0.66153 3 O 0.46415 0.00087 -0.66140 4 O 0.00558 0.14723 -0.19114 5 O -0.00235 0.01336 0.40123 6 O -0.09891 0.00275 -0.06560 7 O 0.09827 0.00278 -0.06778 8 O -0.01965 0.00992 -0.08538 9 O 0.01870 0.01609 0.37951 10 O 0.25079 -0.00227 0.02340 11 O -0.24457 -0.00589 0.02848 12 O 0.01501 0.08478 0.18603 13 O -0.12901 0.01979 0.14677 14 O -0.00001 -0.01468 -0.34618 15 O 0.00029 -0.02423 0.51465 16 O -0.46270 -0.00274 -0.65075 17 O 0.46263 -0.00281 -0.65083 18 O 0.00200 -0.16854 -0.27508 19 O -0.00223 -0.04135 0.34386 20 O -0.09328 0.02994 -0.02858 21 O 0.09316 0.03173 -0.02877 22 O -0.01446 0.01169 -0.11574 23 O 0.00366 0.01918 0.41100 24 O -0.38802 0.01506 -0.11208 25 O 0.38745 0.00951 -0.10090 26 O 0.01047 -0.05547 0.20934 27 O -0.54050 0.55953 0.01822 28 O 0.53169 0.53074 0.00636 29 O -0.00018 -0.00026 -0.30055 30 O -0.00050 0.00183 0.54229 31 O -0.46289 0.00246 -0.65043 32 O 0.46286 0.00252 -0.65048 33 O -0.00237 0.01289 -1.15944 34 O 0.00061 0.00774 0.54160 35 O -0.08758 -0.03608 -0.03726 36 O 0.08739 -0.03785 -0.03744 37 O -0.01130 0.00103 -0.23099 38 O -0.02278 0.00965 1.06277 39 O -0.34552 -0.00870 -0.10564 40 O 0.34881 -0.00694 -0.09388 41 O 0.00940 0.00021 0.38533 42 O -0.58404 -0.75956 0.11744 43 O 0.58255 -0.74535 0.11394 44 O -0.00007 0.02161 1.43714 45 O 0.00003 -0.02179 1.43233 46 O 0.00006 0.00149 1.40802 47 Ru -0.00007 0.01003 1.64780 48 Ru -0.00044 0.00193 -2.38870 49 Ru -0.00032 0.11424 0.17492 50 Ru 0.00152 -0.03380 -0.39139 51 Ru -0.00041 0.19077 0.11846 52 Ru 0.01071 0.03626 -0.32230 53 Ru -0.00470 1.34869 -1.06058 54 Ru -0.00319 -0.07397 -0.13721 55 Ru -0.00002 -0.01066 1.64842 56 Ru 0.00003 0.05668 -2.41711 57 Ru -0.00057 -0.13554 0.21781 58 Ru 0.00058 0.08967 -0.36453 59 Ru -0.00010 -0.13636 0.09231 60 Ru -0.00115 -1.31738 -1.05799 61 Ru -0.01021 0.69918 -0.33069 62 Ru -0.00010 -0.00006 1.62266 63 Ru 0.00012 -0.06447 -2.41829 64 Ru 0.00127 0.00811 0.24795 65 Ru 0.00089 -0.04985 -0.32576 66 Ru -0.00242 -0.00413 0.29252 67 Ru 0.00024 -0.62051 -0.40918 68 O 0.00796 0.15496 0.62159 69 O 0.00437 -0.12183 0.62339 70 O 0.11701 0.02758 0.14223 71 Ru 0.12206 1.15411 -25.28079 72 Ti 0.00188 -0.88764 0.73707 73 Ti 0.00320 0.81591 0.80044 74 O -0.09499 -0.85418 24.64140 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O Ru O O O Ru O O O O Ru Ru O Ru OTi O O Ru O O O Ti O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.196804 0.002905 20.159949 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.002054 -0.037638 23.388923 ( 0.0000, 0.0000, 0.0000) 9 O 3.195219 -0.015931 22.751491 ( 0.0000, 0.0000, 0.0000) 10 O 1.250778 1.547134 21.424621 ( 0.0000, 0.0000, 0.0000) 11 O 5.142356 1.547172 21.425207 ( 0.0000, 0.0000, 0.0000) 12 O -0.002067 0.031950 25.778478 ( 0.0000, 0.0000, 0.0000) 13 O 4.434856 1.565089 24.595944 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196851 3.102048 20.164017 ( 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 0.001612 3.131144 23.356901 ( 0.0000, 0.0000, 0.0000) 23 O 3.195129 3.119878 22.735841 ( 0.0000, 0.0000, 0.0000) 24 O 1.230325 4.663077 21.409044 ( 0.0000, 0.0000, 0.0000) 25 O 5.164945 4.663379 21.408498 ( 0.0000, 0.0000, 0.0000) 26 O -0.001856 3.077867 25.941490 ( 0.0000, 0.0000, 0.0000) 27 O 4.424052 4.645502 24.723776 ( 0.0000, 0.0000, 0.0000) 28 O 1.971822 4.647739 24.724179 ( 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 3.198640 6.218183 20.163898 ( 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 0.001176 6.241873 23.384838 ( 0.0000, 0.0000, 0.0000) 38 O 3.199628 6.217996 22.567165 ( 0.0000, 0.0000, 0.0000) 39 O 1.231401 7.776902 21.409376 ( 0.0000, 0.0000, 0.0000) 40 O 5.163897 7.776962 21.408899 ( 0.0000, 0.0000, 0.0000) 41 O -0.002723 6.186459 25.768329 ( 0.0000, 0.0000, 0.0000) 42 O 4.417519 7.768406 24.737936 ( 0.0000, 0.0000, 0.0000) 43 O 1.977243 7.768032 24.738427 ( 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 -0.000542 0.003325 21.425641 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195854 1.549675 21.469408 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197681 -0.011710 24.862782 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000985 1.603797 24.690855 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000664 3.104686 21.406824 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198091 3.110629 24.873638 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000785 4.581075 24.743029 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000037 6.220084 21.443994 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000173 7.781197 24.716089 ( 0.0000, 0.0000, 0.0000) 68 O 3.190247 2.952506 26.566965 ( 0.0000, 0.0000, 0.0000) 69 O 3.197203 0.161537 26.558095 ( 0.0000, 0.0000, 0.0000) 70 O 1.961310 1.563044 24.596178 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196665 6.210189 25.132189 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197438 7.774367 21.462498 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197385 4.661016 21.461878 ( 0.0000, 0.0000, 0.0000) 74 O 3.190102 6.149931 26.632100 ( 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 18:06:48 -1.43 +inf -549.939736 4 1 iter: 2 18:07:44 +0.73 -1.57 -1385.979086 36 1 iter: 3 18:08:40 -0.59 -0.72 -610.314403 38 1 iter: 4 18:09:36 -0.58 -1.27 -539.890955 35 1 iter: 5 18:10:32 -0.70 -1.90 -542.097440 4 1 iter: 6 18:11:28 -0.86 -1.81 -539.529209 4 1 iter: 7 18:12:24 -0.24 -2.05 -541.360166 37 1 iter: 8 18:13:19 -0.65 -1.85 -538.532235 4 1 iter: 9 18:14:15 -0.86 -2.28 -539.384323 3 1 iter: 10 18:15:11 -1.24 -2.02 -539.325885 3 1 iter: 11 18:16:07 -1.80 -2.02 -538.676229 3 1 iter: 12 18:17:03 -2.09 -2.26 -538.419195 3 1 iter: 13 18:17:59 -2.29 -2.43 -538.317869 3 1 iter: 14 18:18:55 -2.60 -2.70 -538.343907 3 1 iter: 15 18:19:50 -2.86 -2.51 -538.288162 3 1 iter: 16 18:20:46 -3.20 -2.92 -538.362013 2 1 iter: 17 18:21:42 -3.43 -2.71 -538.309129 3 1 iter: 18 18:22:37 -3.54 -2.90 -538.286292 2 1 iter: 19 18:23:33 -3.72 -2.99 -538.294354 3 1 iter: 20 18:24:30 -3.88 -3.01 -538.277120 2 1 iter: 21 18:25:25 -4.00 -3.14 -538.305396 2 1 iter: 22 18:26:21 -4.04 -3.04 -538.282040 3 1 iter: 23 18:27:17 -4.24 -3.49 -538.273529 3 1 iter: 24 18:28:13 -4.59 -3.50 -538.273295 2 1 iter: 25 18:29:08 -4.82 -3.43 -538.279081 2 1 iter: 26 18:30:04 -4.98 -3.46 -538.276962 3 1 iter: 27 18:31:01 -5.19 -3.60 -538.275478 2 1 iter: 28 18:31:57 -5.46 -3.65 -538.275958 2 1 iter: 29 18:32:52 -5.63 -3.69 -538.279599 2 1 iter: 30 18:33:49 -5.73 -3.80 -538.275577 2 1 iter: 31 18:34:44 -5.65 -3.64 -538.282344 2 1 iter: 32 18:35:40 -5.83 -3.70 -538.282546 3 1 iter: 33 18:36:36 -5.97 -3.59 -538.278451 2 1 iter: 34 18:37:32 -6.46 -4.39 -538.279131 2 1 iter: 35 18:38:27 -6.68 -4.22 -538.278591 2 1 iter: 36 18:39:23 -6.93 -4.43 -538.278455 2 1 iter: 37 18:40:19 -7.17 -4.50 -538.278249 2 1 iter: 38 18:41:15 -7.41 -4.76 -538.278267 2 1 Converged after 38 iterations. Dipole moment: (-60.143091, -52.892364, -0.243472) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +441.291082 Potential: -605.138829 External: +0.000000 XC: -397.949158 Entropy (-ST): -1.831058 Local: +24.434168 -------------------------- Free energy: -539.193796 Extrapolated: -538.278267 Dipole-layer corrected work functions: 5.687448, 6.426123 eV Fermi level: -6.05679 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.13547 0.45810 0 340 -6.12241 0.43895 0 341 -5.99682 0.23629 0 342 -5.94966 0.17011 1 339 -6.12406 0.44141 1 340 -6.09292 0.39291 1 341 -6.04020 0.30575 1 342 -6.02531 0.28130 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 0.01000 -0.33844 1 O 0.00016 0.03240 0.51002 2 O -0.46198 0.00084 -0.66459 3 O 0.46207 0.00086 -0.66448 4 O 0.00657 0.07201 -0.07699 5 O -0.00234 0.02383 0.39800 6 O -0.09451 0.00222 -0.07153 7 O 0.09390 0.00221 -0.07364 8 O -0.01782 -0.01775 -0.06550 9 O 0.02110 -0.03733 0.29896 10 O 0.22084 -0.00218 0.02678 11 O -0.21666 -0.00485 0.03477 12 O 0.01327 -0.00313 0.03025 13 O -0.07780 -0.00084 0.09834 14 O 0.00000 -0.01256 -0.34718 15 O 0.00030 -0.02545 0.51385 16 O -0.46095 -0.00294 -0.65357 17 O 0.46090 -0.00301 -0.65366 18 O 0.00339 -0.08324 -0.14443 19 O -0.00233 -0.05066 0.33964 20 O -0.08780 0.02659 -0.03618 21 O 0.08771 0.02836 -0.03632 22 O -0.01317 0.03617 -0.07168 23 O 0.00700 0.09165 0.30791 24 O -0.22034 0.01197 -0.08814 25 O 0.21754 0.00724 -0.07797 26 O 0.01028 0.01556 0.03449 27 O -0.38185 0.38671 0.01572 28 O 0.36847 0.35931 0.00438 29 O -0.00019 -0.00027 -0.29946 30 O -0.00049 0.00178 0.54985 31 O -0.46108 0.00268 -0.65322 32 O 0.46105 0.00274 -0.65331 33 O -0.00873 0.00608 -0.73211 34 O 0.00044 0.00879 0.54698 35 O -0.08237 -0.03217 -0.04495 36 O 0.08223 -0.03390 -0.04506 37 O -0.01073 -0.01440 -0.16331 38 O -0.00269 0.00267 0.95539 39 O -0.19178 -0.00365 -0.08138 40 O 0.19272 -0.00275 -0.07097 41 O 0.00896 0.01311 0.22757 42 O -0.40087 -0.56109 0.06985 43 O 0.39890 -0.54950 0.06560 44 O -0.00007 0.02238 1.43878 45 O 0.00003 -0.02256 1.43413 46 O 0.00008 0.00165 1.40820 47 Ru -0.00005 0.00992 1.64344 48 Ru -0.00040 0.00199 -2.38942 49 Ru -0.00029 0.11084 0.19031 50 Ru 0.00147 -0.03480 -0.38590 51 Ru 0.00026 0.20071 0.09005 52 Ru 0.00946 0.02625 -0.33514 53 Ru -0.00410 0.86238 -0.38680 54 Ru -0.00415 -0.06224 -0.02478 55 Ru -0.00002 -0.01037 1.64370 56 Ru 0.00001 0.06033 -2.41936 57 Ru -0.00061 -0.13312 0.22581 58 Ru 0.00059 0.09282 -0.35512 59 Ru 0.00074 -0.15932 0.06854 60 Ru -0.00485 -0.77409 -0.37575 61 Ru -0.00759 0.44309 -0.20186 62 Ru -0.00010 -0.00022 1.61682 63 Ru 0.00013 -0.06809 -2.42029 64 Ru 0.00119 0.00781 0.10140 65 Ru 0.00085 -0.05240 -0.31487 66 Ru -0.00154 -0.00278 0.15643 67 Ru -0.00011 -0.39126 -0.24119 68 O 0.00271 0.17478 0.04149 69 O 0.00363 -0.15672 0.03896 70 O 0.06676 0.00897 0.09426 71 Ru 0.06365 0.54762 -13.94541 72 Ti 0.00143 -0.62949 0.56715 73 Ti 0.00233 0.56363 0.63178 74 O -0.04528 -0.38990 13.48160 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196952 0.004093 20.158775 ( 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 0.001671 -0.038179 23.387593 ( 0.0000, 0.0000, 0.0000) 9 O 3.195692 -0.017146 22.757890 ( 0.0000, 0.0000, 0.0000) 10 O 1.255557 1.547090 21.425234 ( 0.0000, 0.0000, 0.0000) 11 O 5.137661 1.547072 21.426005 ( 0.0000, 0.0000, 0.0000) 12 O -0.001783 0.031734 25.778407 ( 0.0000, 0.0000, 0.0000) 13 O 4.433301 1.565014 24.597872 ( 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 3.196930 3.100659 20.161436 ( 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 0.001330 3.132150 23.355650 ( 0.0000, 0.0000, 0.0000) 23 O 3.195292 3.122342 22.742304 ( 0.0000, 0.0000, 0.0000) 24 O 1.226253 4.663382 21.407238 ( 0.0000, 0.0000, 0.0000) 25 O 5.168947 4.663585 21.406912 ( 0.0000, 0.0000, 0.0000) 26 O -0.001632 3.078350 25.941245 ( 0.0000, 0.0000, 0.0000) 27 O 4.416183 4.653525 24.724538 ( 0.0000, 0.0000, 0.0000) 28 O 1.979398 4.655178 24.724700 ( 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 3.198440 6.218299 20.149837 ( 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 0.000943 6.241447 23.381360 ( 0.0000, 0.0000, 0.0000) 38 O 3.199634 6.218031 22.589403 ( 0.0000, 0.0000, 0.0000) 39 O 1.227916 7.776786 21.407717 ( 0.0000, 0.0000, 0.0000) 40 O 5.167393 7.776862 21.407464 ( 0.0000, 0.0000, 0.0000) 41 O -0.002526 6.186742 25.771354 ( 0.0000, 0.0000, 0.0000) 42 O 4.409441 7.756906 24.739657 ( 0.0000, 0.0000, 0.0000) 43 O 1.985298 7.756761 24.740058 ( 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 -0.000534 0.007842 21.427437 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196057 1.550195 21.461770 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197580 0.004768 24.857858 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000889 1.602299 24.691023 ( 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 -0.000644 3.100992 21.408148 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197964 3.096610 24.869213 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000634 4.590562 24.739446 ( 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 0.000007 6.220039 21.446790 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000173 7.772887 24.711769 ( 0.0000, 0.0000, 0.0000) 68 O 3.190278 2.956352 26.564474 ( 0.0000, 0.0000, 0.0000) 69 O 3.197282 0.157997 26.555690 ( 0.0000, 0.0000, 0.0000) 70 O 1.962634 1.563187 24.598018 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196817 6.210047 25.092190 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197467 7.762408 21.473671 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197432 4.671549 21.474496 ( 0.0000, 0.0000, 0.0000) 74 O 3.190374 6.152620 26.661109 ( 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 18:43:22 -1.45 +inf -548.495252 3 1 iter: 2 18:44:18 +0.72 -1.60 -1299.215911 38 1 iter: 3 18:45:14 -0.62 -0.75 -604.931816 37 1 iter: 4 18:46:09 -0.68 -1.29 -540.798096 35 1 iter: 5 18:47:05 -0.87 -1.90 -542.494127 3 1 iter: 6 18:48:01 -0.97 -1.85 -540.508594 3 1 iter: 7 18:48:57 -0.49 -2.04 -542.315656 36 1 iter: 8 18:49:52 -0.84 -1.85 -539.256096 4 1 iter: 9 18:50:49 -0.93 -2.32 -540.471414 3 1 iter: 10 18:51:45 -1.46 -1.97 -539.659887 2 1 iter: 11 18:52:40 -1.80 -2.14 -539.686984 2 1 iter: 12 18:53:36 -2.45 -2.14 -540.080128 4 1 iter: 13 18:54:32 -2.20 -2.17 -539.766316 4 1 iter: 14 18:55:27 -2.77 -2.11 -539.170017 3 1 iter: 15 18:56:23 -3.14 -2.69 -539.147867 3 1 iter: 16 18:57:19 -3.29 -2.75 -539.114245 3 1 iter: 17 18:58:15 -3.52 -2.80 -539.128118 3 1 iter: 18 18:59:11 -3.66 -2.80 -539.103483 3 1 iter: 19 19:00:07 -3.79 -2.97 -539.085674 3 1 iter: 20 19:01:02 -3.98 -3.15 -539.086937 2 1 iter: 21 19:01:58 -4.12 -3.22 -539.070641 3 1 iter: 22 19:02:54 -4.52 -3.17 -539.079083 2 1 iter: 23 19:03:50 -4.54 -3.42 -539.071819 3 1 iter: 24 19:04:46 -4.83 -3.21 -539.071620 2 1 iter: 25 19:05:42 -5.01 -3.27 -539.072435 2 1 iter: 26 19:06:37 -5.16 -3.42 -539.075724 3 1 iter: 27 19:07:33 -5.34 -3.44 -539.076034 2 1 iter: 28 19:08:29 -5.52 -3.83 -539.076098 2 1 iter: 29 19:09:25 -5.61 -3.84 -539.081104 2 1 iter: 30 19:10:21 -5.82 -3.65 -539.076506 2 1 iter: 31 19:11:17 -5.96 -4.01 -539.078246 2 1 iter: 32 19:12:13 -6.00 -4.01 -539.076036 2 1 iter: 33 19:13:09 -6.28 -3.85 -539.077113 2 1 iter: 34 19:14:05 -6.58 -4.28 -539.076474 2 1 iter: 35 19:15:01 -6.68 -4.19 -539.078453 2 1 iter: 36 19:15:57 -6.96 -4.21 -539.077482 2 1 iter: 37 19:16:52 -7.12 -4.68 -539.077332 2 1 iter: 38 19:17:49 -7.37 -4.69 -539.077618 2 1 iter: 39 19:18:45 -7.31 -4.81 -539.077485 2 1 iter: 40 19:19:40 -7.71 -4.85 -539.077540 2 1 Converged after 40 iterations. Dipole moment: (-60.124530, -54.181218, -0.294240) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +428.731723 Potential: -595.182622 External: +0.000000 XC: -396.362738 Entropy (-ST): -1.835576 Local: +24.653885 -------------------------- Free energy: -539.995328 Extrapolated: -539.077540 Dipole-layer corrected work functions: 5.687285, 6.579984 eV Fermi level: -6.13363 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.21042 0.45538 0 340 -6.19829 0.43749 0 341 -6.07542 0.23896 0 342 -6.02649 0.17008 1 339 -6.19687 0.43534 1 340 -6.17032 0.39379 1 341 -6.11786 0.30709 1 342 -6.09860 0.27553 Gap: 0.052 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 0.00755 -0.34142 1 O 0.00011 0.03352 0.50661 2 O -0.46108 0.00089 -0.66484 3 O 0.46114 0.00091 -0.66474 4 O 0.00620 0.00211 0.01177 5 O -0.00233 0.04432 0.39641 6 O -0.08996 0.00145 -0.07777 7 O 0.08944 0.00139 -0.07960 8 O -0.01398 -0.02594 -0.04060 9 O 0.01693 -0.10228 0.14432 10 O 0.16901 0.00006 0.02936 11 O -0.16425 0.00110 0.03777 12 O 0.01132 -0.08382 -0.08106 13 O -0.01777 -0.01145 0.05479 14 O -0.00001 -0.00945 -0.35009 15 O 0.00028 -0.02671 0.50873 16 O -0.46057 -0.00317 -0.65367 17 O 0.46052 -0.00323 -0.65375 18 O 0.00449 -0.00417 -0.02569 19 O -0.00242 -0.06895 0.33713 20 O -0.08177 0.02240 -0.04708 21 O 0.08166 0.02397 -0.04732 22 O -0.01072 0.04259 -0.01611 23 O 0.01229 0.15318 0.16079 24 O -0.05584 0.00246 -0.04523 25 O 0.05309 -0.00105 -0.03854 26 O 0.00843 0.07247 -0.10480 27 O -0.13609 0.16104 -0.00422 28 O 0.12901 0.15139 -0.02197 29 O -0.00018 -0.00041 -0.29851 30 O -0.00038 0.00162 0.55561 31 O -0.46066 0.00288 -0.65328 32 O 0.46063 0.00294 -0.65335 33 O -0.00963 0.00663 -0.14358 34 O 0.00019 0.00958 0.54856 35 O -0.07687 -0.02710 -0.05570 36 O 0.07678 -0.02857 -0.05584 37 O -0.00929 -0.02821 -0.08196 38 O -0.02051 -0.00880 0.80070 39 O -0.04521 0.00544 -0.04066 40 O 0.04536 0.00560 -0.03393 41 O 0.01123 0.01784 0.10754 42 O -0.16799 -0.28405 0.03027 43 O 0.16685 -0.27317 0.02421 44 O -0.00007 0.02327 1.43822 45 O 0.00003 -0.02341 1.43381 46 O 0.00006 0.00176 1.40591 47 Ru -0.00005 0.00942 1.64466 48 Ru -0.00033 0.00216 -2.39384 49 Ru -0.00019 0.10253 0.21660 50 Ru 0.00137 -0.03625 -0.38451 51 Ru 0.00018 0.14297 0.05882 52 Ru 0.00788 0.01662 -0.24827 53 Ru -0.00218 0.20685 -0.22397 54 Ru -0.00539 -0.04917 0.01917 55 Ru -0.00001 -0.00960 1.64460 56 Ru -0.00003 0.06441 -2.42793 57 Ru -0.00063 -0.12510 0.24195 58 Ru 0.00060 0.09578 -0.34668 59 Ru 0.00087 -0.12087 0.04930 60 Ru -0.00480 -0.14575 -0.21019 61 Ru -0.00638 0.18331 -0.10282 62 Ru -0.00009 -0.00045 1.61614 63 Ru 0.00013 -0.07214 -2.42834 64 Ru 0.00078 0.00716 -0.07025 65 Ru 0.00076 -0.05463 -0.30465 66 Ru -0.00132 0.00011 0.00362 67 Ru -0.00095 -0.14920 -0.08950 68 O -0.00044 0.14823 -0.01518 69 O 0.00281 -0.14842 -0.01545 70 O 0.00860 -0.00193 0.04932 71 Ru 0.02852 0.19371 -6.92608 72 Ti 0.00099 -0.27004 0.37672 73 Ti 0.00108 0.21692 0.43690 74 O -0.01328 -0.07957 6.62914 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197175 0.004331 20.158995 ( 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 0.001160 -0.039172 23.386078 ( 0.0000, 0.0000, 0.0000) 9 O 3.196326 -0.020617 22.763993 ( 0.0000, 0.0000, 0.0000) 10 O 1.261823 1.547079 21.426269 ( 0.0000, 0.0000, 0.0000) 11 O 5.131549 1.547070 21.427341 ( 0.0000, 0.0000, 0.0000) 12 O -0.001377 0.029279 25.775719 ( 0.0000, 0.0000, 0.0000) 13 O 4.432360 1.564640 24.599912 ( 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 3.197084 3.100322 20.160181 ( 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 0.000941 3.133799 23.354967 ( 0.0000, 0.0000, 0.0000) 23 O 3.195692 3.127678 22.748801 ( 0.0000, 0.0000, 0.0000) 24 O 1.223753 4.663583 21.405444 ( 0.0000, 0.0000, 0.0000) 25 O 5.171340 4.663657 21.405376 ( 0.0000, 0.0000, 0.0000) 26 O -0.001323 3.080587 25.937683 ( 0.0000, 0.0000, 0.0000) 27 O 4.410000 4.660478 24.724948 ( 0.0000, 0.0000, 0.0000) 28 O 1.985287 4.661672 24.724545 ( 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 3.198101 6.218512 20.142182 ( 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 0.000609 6.240458 23.377956 ( 0.0000, 0.0000, 0.0000) 38 O 3.199112 6.217789 22.619938 ( 0.0000, 0.0000, 0.0000) 39 O 1.225890 7.776872 21.406098 ( 0.0000, 0.0000, 0.0000) 40 O 5.169421 7.776955 21.406104 ( 0.0000, 0.0000, 0.0000) 41 O -0.002149 6.187326 25.774155 ( 0.0000, 0.0000, 0.0000) 42 O 4.402437 7.745579 24.741210 ( 0.0000, 0.0000, 0.0000) 43 O 1.992276 7.745798 24.741417 ( 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 -0.000525 0.013410 21.429568 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196341 1.550799 21.452116 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197479 0.014735 24.852136 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000705 1.600344 24.692038 ( 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 -0.000611 3.096265 21.409853 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197775 3.089495 24.864201 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000415 4.598787 24.735885 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000037 6.220035 21.447487 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000198 7.766038 24.708390 ( 0.0000, 0.0000, 0.0000) 68 O 3.190260 2.961767 26.561136 ( 0.0000, 0.0000, 0.0000) 69 O 3.197386 0.152630 26.552463 ( 0.0000, 0.0000, 0.0000) 70 O 1.963251 1.563154 24.599876 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196885 6.207825 25.052252 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197502 7.751946 21.487136 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197475 4.680067 21.490132 ( 0.0000, 0.0000, 0.0000) 74 O 3.190885 6.158312 26.688538 ( 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 19:21:47 -1.54 +inf -543.942664 3 1 iter: 2 19:22:43 -0.27 -1.76 -918.559284 36 1 iter: 3 19:23:39 -1.00 -0.89 -561.409986 37 1 iter: 4 19:24:35 -1.03 -1.49 -542.296787 3 1 iter: 5 19:25:31 -1.56 -1.83 -540.031207 4 1 iter: 6 19:26:27 -2.01 -2.20 -539.865470 4 1 iter: 7 19:27:22 -2.04 -2.34 -539.470312 3 1 iter: 8 19:28:19 -2.48 -2.63 -539.461365 3 1 iter: 9 19:29:15 -2.74 -2.68 -539.467453 2 1 iter: 10 19:30:10 -3.00 -2.80 -539.447461 2 1 iter: 11 19:31:06 -3.29 -2.94 -539.464902 3 1 iter: 12 19:32:02 -3.53 -2.88 -539.440740 3 1 iter: 13 19:32:58 -3.78 -3.05 -539.501058 3 1 iter: 14 19:33:54 -4.05 -2.72 -539.444740 3 1 iter: 15 19:34:50 -4.16 -3.07 -539.435157 3 1 iter: 16 19:35:46 -4.22 -3.25 -539.437795 3 1 iter: 17 19:36:42 -4.53 -3.15 -539.427979 2 1 iter: 18 19:37:38 -4.63 -3.51 -539.418522 3 1 iter: 19 19:38:34 -5.07 -3.34 -539.426264 3 1 iter: 20 19:39:30 -5.26 -3.65 -539.424891 2 1 iter: 21 19:40:25 -5.18 -3.75 -539.420401 2 1 iter: 22 19:41:21 -5.56 -3.39 -539.423171 2 1 iter: 23 19:42:17 -5.73 -3.78 -539.423990 2 1 iter: 24 19:43:13 -5.85 -3.80 -539.425916 2 1 iter: 25 19:44:09 -5.93 -4.01 -539.429100 2 1 iter: 26 19:45:05 -6.24 -3.72 -539.428128 2 1 iter: 27 19:46:00 -6.44 -3.80 -539.426918 2 1 iter: 28 19:46:57 -6.56 -4.02 -539.426286 2 1 iter: 29 19:47:52 -6.81 -4.30 -539.426423 2 1 iter: 30 19:48:49 -6.89 -4.18 -539.425506 2 1 iter: 31 19:49:45 -7.46 -4.92 -539.425815 2 1 Converged after 31 iterations. Dipole moment: (-60.102444, -54.630517, -0.339456) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +419.948643 Potential: -588.110328 External: +0.000000 XC: -395.140313 Entropy (-ST): -1.835342 Local: +24.793854 -------------------------- Free energy: -540.343486 Extrapolated: -539.425815 Dipole-layer corrected work functions: 5.687059, 6.716940 eV Fermi level: -6.20200 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.27759 0.45364 0 340 -6.26427 0.43389 0 341 -6.14519 0.24112 0 342 -6.09640 0.17205 1 339 -6.25981 0.42708 1 340 -6.23936 0.39488 1 341 -6.18806 0.31014 1 342 -6.16564 0.27340 Gap: 0.051 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.00521 -0.34279 1 O 0.00005 0.03442 0.50424 2 O -0.46046 0.00095 -0.66521 3 O 0.46048 0.00096 -0.66513 4 O 0.00417 -0.04798 0.05408 5 O -0.00240 0.07014 0.39985 6 O -0.08692 0.00064 -0.07971 7 O 0.08658 0.00052 -0.08111 8 O -0.00949 -0.01299 -0.02310 9 O 0.01024 -0.15121 -0.01352 10 O 0.10382 0.00639 0.03515 11 O -0.10643 0.00900 0.04629 12 O 0.00874 -0.11517 -0.12680 13 O 0.02545 -0.00837 0.00891 14 O -0.00002 -0.00618 -0.35102 15 O 0.00025 -0.02817 0.50422 16 O -0.46039 -0.00334 -0.65385 17 O 0.46034 -0.00340 -0.65391 18 O 0.00390 0.05159 0.04563 19 O -0.00249 -0.09098 0.34029 20 O -0.07779 0.02026 -0.05384 21 O 0.07763 0.02139 -0.05428 22 O -0.00792 0.02624 0.02780 23 O 0.01065 0.18070 0.02118 24 O 0.05204 -0.01055 -0.00179 25 O -0.05431 -0.01160 0.00103 26 O 0.00517 0.08583 -0.18693 27 O 0.08374 -0.00814 -0.06530 28 O -0.09107 -0.01199 -0.08082 29 O -0.00017 -0.00058 -0.29522 30 O -0.00020 0.00144 0.56674 31 O -0.46042 0.00304 -0.65339 32 O 0.46040 0.00309 -0.65344 33 O -0.00378 0.00719 0.23867 34 O -0.00013 0.01010 0.54490 35 O -0.07361 -0.02388 -0.06229 36 O 0.07353 -0.02488 -0.06256 37 O -0.00601 -0.03275 -0.02483 38 O -0.00824 -0.01824 0.65723 39 O 0.04804 0.01886 0.00270 40 O -0.04876 0.01764 0.00493 41 O 0.01229 0.01357 0.01090 42 O 0.08920 -0.02133 -0.01988 43 O -0.08905 -0.01438 -0.02652 44 O -0.00005 0.02393 1.44028 45 O 0.00003 -0.02412 1.43631 46 O 0.00005 0.00188 1.40601 47 Ru -0.00003 0.00905 1.64713 48 Ru -0.00022 0.00227 -2.39241 49 Ru -0.00009 0.09017 0.24942 50 Ru 0.00118 -0.03835 -0.38380 51 Ru 0.00056 0.04239 0.02696 52 Ru 0.00593 0.00715 -0.10760 53 Ru -0.00128 -0.23876 -0.02296 54 Ru -0.00595 -0.03913 0.02204 55 Ru -0.00001 -0.00903 1.64669 56 Ru -0.00007 0.06815 -2.42902 57 Ru -0.00062 -0.11217 0.26459 58 Ru 0.00059 0.09508 -0.33775 59 Ru 0.00129 -0.04070 0.03630 60 Ru -0.00422 0.21409 -0.02816 61 Ru -0.00475 0.00355 -0.02859 62 Ru -0.00007 -0.00062 1.61631 63 Ru 0.00010 -0.07556 -2.42900 64 Ru 0.00026 0.00644 -0.17311 65 Ru 0.00066 -0.05298 -0.29456 66 Ru -0.00087 0.00245 -0.10946 67 Ru -0.00139 0.02513 0.02342 68 O -0.00088 0.13643 -0.07668 69 O 0.00196 -0.12973 -0.08588 70 O -0.03086 -0.00284 0.00233 71 Ru 0.00846 0.04268 -2.28266 72 Ti 0.00023 -0.02926 0.21138 73 Ti -0.00018 -0.01848 0.26287 74 O 0.00392 0.00973 2.23465 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197340 0.003430 20.160166 ( 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 0.000781 -0.039792 23.385057 ( 0.0000, 0.0000, 0.0000) 9 O 3.196765 -0.024975 22.765968 ( 0.0000, 0.0000, 0.0000) 10 O 1.266207 1.547209 21.427367 ( 0.0000, 0.0000, 0.0000) 11 O 5.127158 1.547254 21.428779 ( 0.0000, 0.0000, 0.0000) 12 O -0.001053 0.026115 25.772170 ( 0.0000, 0.0000, 0.0000) 13 O 4.432515 1.564347 24.600813 ( 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 3.197218 3.101260 20.160643 ( 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 0.000640 3.134937 23.355302 ( 0.0000, 0.0000, 0.0000) 23 O 3.196046 3.133301 22.751614 ( 0.0000, 0.0000, 0.0000) 24 O 1.223892 4.663448 21.404761 ( 0.0000, 0.0000, 0.0000) 25 O 5.171116 4.663456 21.404844 ( 0.0000, 0.0000, 0.0000) 26 O -0.001106 3.083091 25.932549 ( 0.0000, 0.0000, 0.0000) 27 O 4.409409 4.662925 24.723800 ( 0.0000, 0.0000, 0.0000) 28 O 1.985612 4.663857 24.722890 ( 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 3.197908 6.218733 20.144104 ( 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 0.000368 6.239431 23.376167 ( 0.0000, 0.0000, 0.0000) 38 O 3.198805 6.217333 22.644706 ( 0.0000, 0.0000, 0.0000) 39 O 1.226125 7.777282 21.405572 ( 0.0000, 0.0000, 0.0000) 40 O 5.169171 7.777342 21.405718 ( 0.0000, 0.0000, 0.0000) 41 O -0.001764 6.187799 25.775140 ( 0.0000, 0.0000, 0.0000) 42 O 4.401756 7.741032 24.741410 ( 0.0000, 0.0000, 0.0000) 43 O 1.992955 7.741518 24.741414 ( 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 -0.000509 0.016284 21.430873 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196564 1.551159 21.446404 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197412 0.013609 24.850116 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000518 1.598805 24.692902 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000572 3.093723 21.411196 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197618 3.091180 24.862351 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000242 4.602023 24.734077 ( 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 -0.000070 6.220084 21.445519 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000234 7.763916 24.707688 ( 0.0000, 0.0000, 0.0000) 68 O 3.190236 2.966535 26.557855 ( 0.0000, 0.0000, 0.0000) 69 O 3.197464 0.148037 26.549047 ( 0.0000, 0.0000, 0.0000) 70 O 1.962872 1.563092 24.600578 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196901 6.206202 25.031032 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197518 7.747575 21.496225 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197487 4.682749 21.501058 ( 0.0000, 0.0000, 0.0000) 74 O 3.191337 6.162113 26.704110 ( 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 19:51:51 -2.10 +inf -540.604603 3 1 iter: 2 19:52:47 -1.29 -2.07 -642.497114 4 1 iter: 3 19:53:43 -1.55 -1.18 -540.487765 36 1 iter: 4 19:54:39 -2.09 -2.18 -539.651639 3 1 iter: 5 19:55:34 -2.63 -2.67 -539.540414 3 1 iter: 6 19:56:30 -3.09 -2.81 -539.532382 3 1 iter: 7 19:57:26 -3.42 -2.90 -539.499347 3 1 iter: 8 19:58:22 -3.98 -3.03 -539.549911 3 1 iter: 9 19:59:18 -4.04 -2.90 -539.499402 3 1 iter: 10 20:00:14 -4.35 -3.15 -539.519883 3 1 iter: 11 20:01:09 -4.50 -3.14 -539.520509 2 1 iter: 12 20:02:05 -4.62 -3.14 -539.505006 3 1 iter: 13 20:03:01 -4.58 -3.49 -539.500105 2 1 iter: 14 20:03:57 -5.04 -3.37 -539.509745 2 1 iter: 15 20:04:53 -5.26 -3.36 -539.499631 2 1 iter: 16 20:05:49 -5.69 -3.85 -539.500666 2 1 iter: 17 20:06:45 -5.74 -3.87 -539.501895 2 1 iter: 18 20:07:41 -5.94 -4.05 -539.500580 2 1 iter: 19 20:08:36 -6.39 -4.16 -539.501665 2 1 iter: 20 20:09:32 -6.44 -4.26 -539.500395 2 1 iter: 21 20:10:28 -6.46 -4.17 -539.501166 2 1 iter: 22 20:11:24 -6.68 -4.50 -539.501490 2 1 iter: 23 20:12:20 -7.00 -4.67 -539.502753 2 1 iter: 24 20:13:16 -7.45 -4.10 -539.501840 2 1 Converged after 24 iterations. Dipole moment: (-60.090543, -54.010334, -0.358690) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +416.379829 Potential: -585.222054 External: +0.000000 XC: -394.598490 Entropy (-ST): -1.835420 Local: +24.856585 -------------------------- Free energy: -540.419550 Extrapolated: -539.501840 Dipole-layer corrected work functions: 5.686994, 6.775229 eV Fermi level: -6.23111 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.30679 0.45378 0 340 -6.29036 0.42930 0 341 -6.17444 0.24134 0 342 -6.12748 0.17457 1 339 -6.28572 0.42215 1 340 -6.26890 0.39558 1 341 -6.21717 0.31013 1 342 -6.19478 0.27344 Gap: 0.052 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.00437 -0.34376 1 O 0.00001 0.03461 0.50240 2 O -0.46057 0.00098 -0.66618 3 O 0.46058 0.00099 -0.66613 4 O 0.00255 -0.05550 0.05187 5 O -0.00250 0.08503 0.40592 6 O -0.08713 0.00033 -0.07689 7 O 0.08693 0.00018 -0.07795 8 O -0.00725 0.00301 -0.01792 9 O 0.00657 -0.15276 -0.06263 10 O 0.06690 0.01174 0.04365 11 O -0.06545 0.01762 0.05213 12 O 0.00571 -0.09294 -0.09225 13 O 0.01157 -0.00623 -0.00267 14 O -0.00002 -0.00457 -0.35135 15 O 0.00022 -0.02890 0.50091 16 O -0.46066 -0.00338 -0.65481 17 O 0.46062 -0.00344 -0.65486 18 O 0.00275 0.06162 0.05543 19 O -0.00257 -0.10258 0.34781 20 O -0.07779 0.02102 -0.05401 21 O 0.07761 0.02187 -0.05449 22 O -0.00612 0.00691 0.04029 23 O 0.01009 0.17601 -0.03089 24 O 0.05769 -0.01580 0.01343 25 O -0.05921 -0.01542 0.01419 26 O 0.00188 0.06175 -0.17133 27 O 0.13781 -0.06962 -0.07686 28 O -0.14341 -0.07216 -0.08873 29 O -0.00013 -0.00076 -0.29450 30 O -0.00010 0.00131 0.57714 31 O -0.46062 0.00304 -0.65428 32 O 0.46061 0.00309 -0.65433 33 O -0.00244 0.01196 0.37487 34 O -0.00025 0.01032 0.53950 35 O -0.07405 -0.02405 -0.06224 36 O 0.07398 -0.02475 -0.06253 37 O -0.00379 -0.02863 -0.01744 38 O -0.00848 -0.01738 0.55589 39 O 0.05180 0.02360 0.01707 40 O -0.05282 0.02167 0.01701 41 O 0.01101 0.00978 -0.01936 42 O 0.15237 0.09055 -0.04632 43 O -0.15291 0.09271 -0.05321 44 O -0.00004 0.02360 1.44298 45 O 0.00003 -0.02378 1.43932 46 O 0.00004 0.00181 1.40736 47 Ru -0.00003 0.00910 1.64401 48 Ru -0.00014 0.00234 -2.39097 49 Ru -0.00002 0.08079 0.27479 50 Ru 0.00106 -0.03948 -0.38345 51 Ru -0.00027 -0.01473 0.01210 52 Ru 0.00323 0.00010 -0.02666 53 Ru -0.00114 -0.28310 -0.00720 54 Ru -0.00522 -0.03469 -0.01064 55 Ru -0.00002 -0.00897 1.64336 56 Ru -0.00008 0.06893 -2.42755 57 Ru -0.00056 -0.10194 0.28533 58 Ru 0.00053 0.08887 -0.33327 59 Ru 0.00038 0.00928 0.03267 60 Ru -0.00338 0.20930 -0.01294 61 Ru -0.00384 -0.02674 -0.01967 62 Ru -0.00006 -0.00069 1.61175 63 Ru 0.00008 -0.07600 -2.42721 64 Ru -0.00004 0.00621 -0.15566 65 Ru 0.00055 -0.04666 -0.29050 66 Ru -0.00074 0.00160 -0.11550 67 Ru -0.00130 0.04986 0.03304 68 O -0.00240 0.13606 -0.04303 69 O 0.00143 -0.12411 -0.04434 70 O -0.01449 -0.00451 -0.00908 71 Ru 0.00172 0.01883 -0.52400 72 Ti 0.00024 0.03182 0.14845 73 Ti -0.00037 -0.07637 0.20087 74 O -0.01039 0.02150 0.56535 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197473 0.001955 20.161681 ( 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 0.000441 -0.040022 23.384155 ( 0.0000, 0.0000, 0.0000) 9 O 3.197123 -0.030136 22.765940 ( 0.0000, 0.0000, 0.0000) 10 O 1.269801 1.547514 21.428811 ( 0.0000, 0.0000, 0.0000) 11 O 5.123613 1.547708 21.430553 ( 0.0000, 0.0000, 0.0000) 12 O -0.000778 0.022825 25.768748 ( 0.0000, 0.0000, 0.0000) 13 O 4.432675 1.564080 24.601279 ( 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 3.197337 3.102870 20.161839 ( 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 0.000364 3.135629 23.356219 ( 0.0000, 0.0000, 0.0000) 23 O 3.196424 3.139591 22.752595 ( 0.0000, 0.0000, 0.0000) 24 O 1.224872 4.663080 21.404631 ( 0.0000, 0.0000, 0.0000) 25 O 5.170063 4.663061 21.404809 ( 0.0000, 0.0000, 0.0000) 26 O -0.000962 3.085465 25.926752 ( 0.0000, 0.0000, 0.0000) 27 O 4.411506 4.663015 24.721791 ( 0.0000, 0.0000, 0.0000) 28 O 1.983271 4.663747 24.720398 ( 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 3.197757 6.219097 20.152023 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000170 6.238361 23.374782 ( 0.0000, 0.0000, 0.0000) 38 O 3.198472 6.216779 22.668511 ( 0.0000, 0.0000, 0.0000) 39 O 1.227066 7.777944 21.405595 ( 0.0000, 0.0000, 0.0000) 40 O 5.168202 7.777954 21.405813 ( 0.0000, 0.0000, 0.0000) 41 O -0.001356 6.188226 25.775296 ( 0.0000, 0.0000, 0.0000) 42 O 4.404080 7.740271 24.740635 ( 0.0000, 0.0000, 0.0000) 43 O 1.990615 7.740927 24.740400 ( 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 -0.000510 0.017493 21.431799 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196738 1.551342 21.442902 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197353 0.008332 24.848712 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000322 1.597309 24.693031 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000548 3.092596 21.412545 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197471 3.095312 24.860962 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000077 4.603526 24.732644 ( 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 -0.000102 6.220134 21.442462 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000277 7.763450 24.707775 ( 0.0000, 0.0000, 0.0000) 68 O 3.190172 2.971709 26.555409 ( 0.0000, 0.0000, 0.0000) 69 O 3.197532 0.143203 26.546553 ( 0.0000, 0.0000, 0.0000) 70 O 1.962540 1.562973 24.600819 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196908 6.205463 25.018261 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197533 7.745621 21.503956 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197488 4.682949 21.510790 ( 0.0000, 0.0000, 0.0000) 74 O 3.191340 6.164815 26.714508 ( 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 20:15:23 -2.34 +inf -540.583050 3 1 iter: 2 20:16:19 -1.24 -2.05 -653.331482 37 1 iter: 3 20:17:15 -1.55 -1.15 -541.123624 36 1 iter: 4 20:18:11 -2.07 -2.09 -539.694066 3 1 iter: 5 20:19:07 -2.60 -2.74 -539.659445 3 1 iter: 6 20:20:03 -2.92 -2.63 -539.548655 3 1 iter: 7 20:20:59 -3.22 -3.03 -539.521381 3 1 iter: 8 20:21:55 -3.79 -2.99 -539.568374 3 1 iter: 9 20:22:51 -3.92 -2.94 -539.525196 3 1 iter: 10 20:23:47 -4.24 -3.22 -539.535529 3 1 iter: 11 20:24:43 -4.48 -3.37 -539.548732 2 1 iter: 12 20:25:39 -4.72 -3.11 -539.535869 2 1 iter: 13 20:26:34 -5.00 -3.42 -539.541875 3 1 iter: 14 20:27:30 -5.01 -3.23 -539.529647 2 1 iter: 15 20:28:27 -5.18 -3.82 -539.525843 2 1 iter: 16 20:29:22 -5.74 -3.78 -539.531339 2 1 iter: 17 20:30:19 -5.69 -3.74 -539.528491 2 1 iter: 18 20:31:15 -5.78 -4.12 -539.527724 2 1 iter: 19 20:32:11 -6.23 -4.18 -539.527930 2 1 iter: 20 20:33:07 -6.57 -4.28 -539.528293 2 1 iter: 21 20:34:02 -6.59 -4.37 -539.527009 2 1 iter: 22 20:34:59 -6.76 -4.09 -539.527300 2 1 iter: 23 20:35:55 -6.79 -4.13 -539.528437 2 1 iter: 24 20:36:50 -7.05 -4.60 -539.528310 2 1 iter: 25 20:37:46 -7.44 -4.84 -539.528567 2 1 Converged after 25 iterations. Dipole moment: (-60.077203, -52.913508, -0.369311) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.065418 Potential: -583.330916 External: +0.000000 XC: -394.242623 Entropy (-ST): -1.837415 Local: +24.898261 -------------------------- Free energy: -540.447274 Extrapolated: -539.528567 Dipole-layer corrected work functions: 5.686639, 6.807097 eV Fermi level: -6.24687 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.32302 0.45445 0 340 -6.30334 0.42503 0 341 -6.18943 0.24015 0 342 -6.14469 0.17645 1 339 -6.29943 0.41897 1 340 -6.28469 0.39564 1 341 -6.23224 0.30900 1 342 -6.21051 0.27340 Gap: 0.052 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.00474 -0.34372 1 O -0.00001 0.03420 0.50400 2 O -0.46009 0.00100 -0.66588 3 O 0.46009 0.00101 -0.66586 4 O 0.00117 -0.04903 0.03286 5 O -0.00262 0.09470 0.41479 6 O -0.08796 0.00027 -0.07414 7 O 0.08788 0.00010 -0.07490 8 O -0.00522 0.01408 -0.01277 9 O 0.00261 -0.08869 -0.07012 10 O 0.02352 0.01796 0.04756 11 O -0.01626 0.02314 0.04675 12 O 0.00311 -0.05385 -0.03503 13 O -0.01243 -0.00781 -0.00401 14 O -0.00002 -0.00407 -0.35059 15 O 0.00018 -0.02895 0.50136 16 O -0.46042 -0.00326 -0.65429 17 O 0.46039 -0.00331 -0.65434 18 O 0.00134 0.05767 0.04238 19 O -0.00258 -0.10931 0.35950 20 O -0.08021 0.02448 -0.05190 21 O 0.08004 0.02504 -0.05243 22 O -0.00403 -0.01355 0.03726 23 O 0.00785 0.10093 -0.04597 24 O 0.02887 -0.01255 0.01905 25 O -0.02903 -0.01103 0.01794 26 O -0.00054 0.04056 -0.12300 27 O 0.10840 -0.07954 -0.05319 28 O -0.11014 -0.07987 -0.06309 29 O -0.00013 -0.00115 -0.29365 30 O -0.00003 0.00119 0.59282 31 O -0.46029 0.00289 -0.65373 32 O 0.46028 0.00293 -0.65379 33 O -0.00143 0.01234 0.39939 34 O -0.00037 0.01053 0.53057 35 O -0.07650 -0.02702 -0.06025 36 O 0.07645 -0.02741 -0.06057 37 O -0.00241 -0.01767 -0.02890 38 O -0.00051 -0.00947 0.35001 39 O 0.02323 0.01759 0.02082 40 O -0.02468 0.01535 0.01924 41 O 0.00834 0.00622 -0.02404 42 O 0.12181 0.11621 -0.04689 43 O -0.12222 0.11644 -0.05431 44 O -0.00004 0.02231 1.44267 45 O 0.00002 -0.02255 1.43936 46 O 0.00003 0.00169 1.40514 47 Ru -0.00003 0.00932 1.64700 48 Ru -0.00007 0.00229 -2.38945 49 Ru -0.00001 0.07139 0.29801 50 Ru 0.00098 -0.03986 -0.38227 51 Ru -0.00037 -0.02471 0.00414 52 Ru 0.00155 -0.00384 0.00696 53 Ru -0.00144 -0.17069 0.00140 54 Ru -0.00392 -0.03430 -0.04504 55 Ru -0.00002 -0.00914 1.64623 56 Ru -0.00008 0.06853 -2.42346 57 Ru -0.00051 -0.09132 0.30719 58 Ru 0.00045 0.08096 -0.33216 59 Ru 0.00025 0.02145 0.02823 60 Ru -0.00290 0.09024 -0.00136 61 Ru -0.00267 -0.00726 -0.02627 62 Ru -0.00004 -0.00071 1.61405 63 Ru 0.00008 -0.07521 -2.42295 64 Ru -0.00017 0.00617 -0.08275 65 Ru 0.00044 -0.03933 -0.29089 66 Ru -0.00051 0.00079 -0.08649 67 Ru -0.00075 0.03039 0.01085 68 O -0.00070 0.12883 -0.01224 69 O 0.00116 -0.12500 -0.02147 70 O 0.01063 -0.00931 -0.00976 71 Ru -0.00264 0.00688 0.31957 72 Ti -0.00004 0.00596 0.11502 73 Ti -0.00047 -0.05189 0.16567 74 O -0.00913 0.04131 -0.33243 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197550 0.000439 20.162890 ( 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 0.000202 -0.039844 23.383538 ( 0.0000, 0.0000, 0.0000) 9 O 3.197317 -0.033838 22.764639 ( 0.0000, 0.0000, 0.0000) 10 O 1.271705 1.547988 21.430314 ( 0.0000, 0.0000, 0.0000) 11 O 5.121873 1.548337 21.432162 ( 0.0000, 0.0000, 0.0000) 12 O -0.000606 0.020485 25.766745 ( 0.0000, 0.0000, 0.0000) 13 O 4.432473 1.563816 24.601412 ( 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 3.197411 3.104608 20.163092 ( 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 0.000174 3.135638 23.357282 ( 0.0000, 0.0000, 0.0000) 23 O 3.196727 3.143979 22.752166 ( 0.0000, 0.0000, 0.0000) 24 O 1.225750 4.662699 21.404931 ( 0.0000, 0.0000, 0.0000) 25 O 5.169154 4.662699 21.405126 ( 0.0000, 0.0000, 0.0000) 26 O -0.000913 3.087208 25.922096 ( 0.0000, 0.0000, 0.0000) 27 O 4.414312 4.661604 24.719992 ( 0.0000, 0.0000, 0.0000) 28 O 1.980335 4.662249 24.718209 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197667 6.219479 20.162759 ( 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 0.000041 6.237598 23.373622 ( 0.0000, 0.0000, 0.0000) 38 O 3.198339 6.216383 22.684780 ( 0.0000, 0.0000, 0.0000) 39 O 1.227824 7.778538 21.405989 ( 0.0000, 0.0000, 0.0000) 40 O 5.167405 7.778485 21.406207 ( 0.0000, 0.0000, 0.0000) 41 O -0.001031 6.188519 25.774971 ( 0.0000, 0.0000, 0.0000) 42 O 4.407220 7.742067 24.739448 ( 0.0000, 0.0000, 0.0000) 43 O 1.987461 7.742800 24.738971 ( 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 -0.000516 0.017569 21.432269 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196840 1.551347 21.441555 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197300 0.003205 24.848062 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000168 1.596031 24.692182 ( 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 -0.000533 3.092506 21.413644 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197355 3.098462 24.860267 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000041 4.604097 24.731506 ( 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 -0.000125 6.220168 21.439619 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000308 7.763758 24.707943 ( 0.0000, 0.0000, 0.0000) 68 O 3.190138 2.976298 26.554265 ( 0.0000, 0.0000, 0.0000) 69 O 3.197583 0.138809 26.545185 ( 0.0000, 0.0000, 0.0000) 70 O 1.962635 1.562741 24.600750 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196886 6.205538 25.013308 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197538 7.744762 21.509398 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197480 4.682197 21.518024 ( 0.0000, 0.0000, 0.0000) 74 O 3.191163 6.166526 26.718033 ( 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 20:39:54 -2.72 +inf -539.705768 3 1 iter: 2 20:40:49 -2.01 -2.41 -562.959995 4 1 iter: 3 20:41:45 -2.22 -1.45 -539.647946 3 1 iter: 4 20:42:41 -3.11 -2.61 -539.657668 3 1 iter: 5 20:43:37 -3.58 -2.68 -539.603646 3 1 iter: 6 20:44:33 -3.94 -2.79 -539.561145 3 1 iter: 7 20:45:29 -4.10 -3.17 -539.534030 3 1 iter: 8 20:46:25 -4.84 -3.26 -539.548720 2 1 iter: 9 20:47:21 -4.77 -3.34 -539.533863 2 1 iter: 10 20:48:17 -5.13 -3.24 -539.536390 2 1 iter: 11 20:49:13 -5.20 -3.45 -539.539846 2 1 iter: 12 20:50:09 -5.32 -3.83 -539.539122 2 1 iter: 13 20:51:04 -5.52 -3.89 -539.539378 2 1 iter: 14 20:52:00 -5.68 -4.03 -539.540802 2 1 iter: 15 20:52:56 -6.19 -4.06 -539.537785 2 1 iter: 16 20:53:52 -6.35 -3.98 -539.538837 2 1 iter: 17 20:54:48 -6.85 -4.12 -539.539665 2 1 iter: 18 20:55:45 -6.90 -4.36 -539.539018 2 1 iter: 19 20:56:40 -7.05 -4.24 -539.538720 2 1 iter: 20 20:57:36 -7.32 -4.17 -539.539557 2 1 iter: 21 20:58:32 -7.12 -4.45 -539.539517 2 1 iter: 22 20:59:28 -7.35 -4.63 -539.539145 2 1 iter: 23 21:00:24 -7.08 -4.33 -539.539886 2 1 iter: 24 21:01:20 -7.73 -4.78 -539.539830 2 1 Converged after 24 iterations. Dipole moment: (-60.065153, -51.961627, -0.372528) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +413.117309 Potential: -582.556825 External: +0.000000 XC: -394.099889 Entropy (-ST): -1.839856 Local: +24.919502 -------------------------- Free energy: -540.459758 Extrapolated: -539.539830 Dipole-layer corrected work functions: 5.686497, 6.816715 eV Fermi level: -6.25161 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.32813 0.45499 0 340 -6.30611 0.42199 0 341 -6.19335 0.23889 0 342 -6.15013 0.17736 1 339 -6.30298 0.41713 1 340 -6.28925 0.39535 1 341 -6.23615 0.30762 1 342 -6.21523 0.27336 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.00563 -0.34411 1 O -0.00002 0.03390 0.50470 2 O -0.45948 0.00097 -0.66497 3 O 0.45946 0.00097 -0.66496 4 O 0.00061 -0.03016 0.01328 5 O -0.00265 0.09917 0.42130 6 O -0.08915 0.00043 -0.07222 7 O 0.08915 0.00025 -0.07279 8 O -0.00398 0.01633 -0.01375 9 O 0.00046 -0.02427 -0.04730 10 O -0.00387 0.02004 0.04441 11 O 0.01271 0.02352 0.03601 12 O 0.00158 -0.01997 0.00497 13 O -0.02646 -0.01302 -0.00045 14 O -0.00003 -0.00440 -0.35041 15 O 0.00016 -0.02893 0.50132 16 O -0.46008 -0.00317 -0.65321 17 O 0.46005 -0.00323 -0.65326 18 O 0.00045 0.03922 0.02089 19 O -0.00249 -0.11178 0.36909 20 O -0.08318 0.02952 -0.04835 21 O 0.08301 0.02991 -0.04891 22 O -0.00252 -0.02345 0.02029 23 O 0.00406 0.02182 -0.02430 24 O -0.00640 -0.00623 0.01796 25 O 0.00740 -0.00464 0.01578 26 O -0.00287 0.01983 -0.09891 27 O 0.03612 -0.04822 -0.02564 28 O -0.03802 -0.04782 -0.03517 29 O -0.00012 -0.00143 -0.29433 30 O 0.00001 0.00114 0.60537 31 O -0.45985 0.00280 -0.65264 32 O 0.45984 0.00285 -0.65268 33 O -0.00040 0.00673 0.22103 34 O -0.00042 0.01077 0.52032 35 O -0.07934 -0.03174 -0.05686 36 O 0.07930 -0.03194 -0.05721 37 O -0.00181 -0.00782 -0.04063 38 O -0.00437 -0.00195 0.24186 39 O -0.00949 0.00886 0.01792 40 O 0.00800 0.00719 0.01577 41 O 0.00579 0.00542 -0.01986 42 O 0.04698 0.07110 -0.04324 43 O -0.04920 0.07313 -0.05053 44 O -0.00004 0.02030 1.44097 45 O 0.00002 -0.02061 1.43793 46 O 0.00002 0.00154 1.40157 47 Ru -0.00003 0.00984 1.64928 48 Ru -0.00003 0.00213 -2.39001 49 Ru -0.00000 0.06508 0.31667 50 Ru 0.00091 -0.03946 -0.38151 51 Ru 0.00009 -0.01309 0.00303 52 Ru 0.00161 -0.00598 0.00548 53 Ru -0.00135 -0.03306 -0.00095 54 Ru -0.00265 -0.03461 -0.05377 55 Ru -0.00003 -0.00965 1.64849 56 Ru -0.00008 0.06700 -2.42115 57 Ru -0.00046 -0.08384 0.32685 58 Ru 0.00040 0.07317 -0.33264 59 Ru 0.00079 0.01657 0.02436 60 Ru -0.00212 -0.02213 0.00821 61 Ru -0.00169 0.02120 -0.03241 62 Ru -0.00002 -0.00066 1.61600 63 Ru 0.00007 -0.07329 -2.42055 64 Ru -0.00023 0.00629 0.00830 65 Ru 0.00037 -0.03254 -0.29310 66 Ru -0.00028 0.00051 -0.04839 67 Ru -0.00046 0.00455 -0.01540 68 O 0.00061 0.11462 0.00221 69 O 0.00085 -0.12465 -0.01639 70 O 0.02437 -0.01546 -0.00511 71 Ru -0.00402 -0.00432 0.53851 72 Ti -0.00016 -0.04496 0.09488 73 Ti -0.00025 0.00210 0.14405 74 O -0.00685 0.04532 -0.62452 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197605 -0.001112 20.163890 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000017 -0.039361 23.382892 ( 0.0000, 0.0000, 0.0000) 9 O 3.197429 -0.036478 22.762691 ( 0.0000, 0.0000, 0.0000) 10 O 1.272612 1.548709 21.432154 ( 0.0000, 0.0000, 0.0000) 11 O 5.121247 1.549225 21.433874 ( 0.0000, 0.0000, 0.0000) 12 O -0.000476 0.018692 25.765709 ( 0.0000, 0.0000, 0.0000) 13 O 4.431816 1.563373 24.601440 ( 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 3.197462 3.106489 20.164313 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000014 3.135091 23.358351 ( 0.0000, 0.0000, 0.0000) 23 O 3.196984 3.146909 22.751264 ( 0.0000, 0.0000, 0.0000) 24 O 1.226178 4.662332 21.405545 ( 0.0000, 0.0000, 0.0000) 25 O 5.168732 4.662379 21.405696 ( 0.0000, 0.0000, 0.0000) 26 O -0.000956 3.088637 25.917182 ( 0.0000, 0.0000, 0.0000) 27 O 4.416879 4.659578 24.718326 ( 0.0000, 0.0000, 0.0000) 28 O 1.977649 4.660192 24.716108 ( 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 3.197615 6.219838 20.173860 ( 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 -0.000068 6.236997 23.372125 ( 0.0000, 0.0000, 0.0000) 38 O 3.198147 6.216109 22.699158 ( 0.0000, 0.0000, 0.0000) 39 O 1.228102 7.779083 21.406653 ( 0.0000, 0.0000, 0.0000) 40 O 5.167072 7.778957 21.406818 ( 0.0000, 0.0000, 0.0000) 41 O -0.000717 6.188805 25.774345 ( 0.0000, 0.0000, 0.0000) 42 O 4.410237 7.744876 24.737735 ( 0.0000, 0.0000, 0.0000) 43 O 1.984383 7.745701 24.736959 ( 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 -0.000517 0.017210 21.432577 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196933 1.551207 21.441081 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197243 -0.000805 24.847652 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000022 1.594557 24.690484 ( 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 -0.000505 3.092922 21.414801 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197245 3.100032 24.860021 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000145 4.604678 24.730182 ( 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 -0.000144 6.220202 21.436848 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000337 7.764241 24.707765 ( 0.0000, 0.0000, 0.0000) 68 O 3.190133 2.981418 26.553832 ( 0.0000, 0.0000, 0.0000) 69 O 3.197629 0.133567 26.544188 ( 0.0000, 0.0000, 0.0000) 70 O 1.963187 1.562257 24.600559 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196834 6.206006 25.011869 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197537 7.743451 21.514447 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197469 4.681655 21.525174 ( 0.0000, 0.0000, 0.0000) 74 O 3.190852 6.167945 26.717044 ( 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 21:03:27 -2.86 +inf -539.560214 3 1 iter: 2 21:04:23 -3.48 -2.98 -539.920944 3 1 iter: 3 21:05:19 -3.64 -2.35 -539.616971 3 1 iter: 4 21:06:15 -4.05 -2.51 -539.563235 3 1 iter: 5 21:07:11 -4.73 -3.28 -539.567133 3 1 iter: 6 21:08:07 -5.07 -3.15 -539.547179 2 1 iter: 7 21:09:03 -5.19 -3.66 -539.543011 2 1 iter: 8 21:10:02 -5.43 -3.44 -539.546412 2 1 iter: 9 21:11:00 -5.44 -3.80 -539.550854 2 1 iter: 10 21:12:01 -5.64 -3.71 -539.547163 2 1 iter: 11 21:12:57 -5.71 -4.01 -539.550895 2 1 iter: 12 21:13:53 -5.93 -3.69 -539.547474 2 1 iter: 13 21:14:49 -5.98 -3.97 -539.546467 2 1 iter: 14 21:15:45 -6.46 -4.10 -539.548220 2 1 iter: 15 21:16:40 -6.79 -4.24 -539.548022 2 1 iter: 16 21:17:36 -7.06 -4.36 -539.547523 2 1 iter: 17 21:18:32 -7.27 -4.46 -539.547632 2 1 iter: 18 21:19:28 -7.15 -4.58 -539.547927 2 1 iter: 19 21:20:24 -7.10 -4.48 -539.546876 2 1 iter: 20 21:21:20 -7.59 -4.33 -539.547417 2 1 Converged after 20 iterations. Dipole moment: (-60.049932, -51.178412, -0.371576) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +413.018290 Potential: -582.482557 External: +0.000000 XC: -394.089884 Entropy (-ST): -1.843501 Local: +24.928484 -------------------------- Free energy: -540.469168 Extrapolated: -539.547417 Dipole-layer corrected work functions: 5.686361, 6.813692 eV Fermi level: -6.25003 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.32690 0.45550 0 340 -6.30290 0.41946 0 341 -6.19081 0.23743 0 342 -6.14842 0.17719 1 339 -6.30091 0.41636 1 340 -6.28735 0.39483 1 341 -6.23415 0.30692 1 342 -6.21380 0.27361 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.00716 -0.34470 1 O -0.00003 0.03455 0.50602 2 O -0.45991 0.00098 -0.66369 3 O 0.45990 0.00098 -0.66368 4 O 0.00033 -0.00820 -0.00007 5 O -0.00253 0.10276 0.42672 6 O -0.09140 0.00076 -0.06945 7 O 0.09143 0.00059 -0.06987 8 O -0.00336 0.01415 -0.01497 9 O 0.00023 0.02021 -0.01005 10 O -0.01664 0.02056 0.03418 11 O 0.02503 0.02076 0.01984 12 O 0.00066 0.00291 0.02466 13 O -0.02580 -0.01844 0.00581 14 O -0.00003 -0.00537 -0.35084 15 O 0.00014 -0.02963 0.50201 16 O -0.46087 -0.00341 -0.65188 17 O 0.46084 -0.00346 -0.65192 18 O -0.00014 0.01562 0.00225 19 O -0.00214 -0.11300 0.37782 20 O -0.08704 0.03570 -0.04181 21 O 0.08686 0.03597 -0.04238 22 O -0.00138 -0.02558 -0.00083 23 O 0.00126 -0.03690 0.01214 24 O -0.02683 0.00145 0.01348 25 O 0.02810 0.00253 0.01138 26 O -0.00399 0.00454 -0.09375 27 O -0.03005 -0.01403 -0.00390 28 O 0.02465 -0.01553 -0.01897 29 O -0.00012 -0.00174 -0.29498 30 O 0.00003 0.00103 0.61735 31 O -0.46054 0.00298 -0.65130 32 O 0.46054 0.00302 -0.65134 33 O -0.00074 0.01439 0.09097 34 O -0.00036 0.01096 0.50930 35 O -0.08286 -0.03761 -0.05077 36 O 0.08281 -0.03769 -0.05111 37 O -0.00171 -0.00172 -0.04292 38 O -0.00248 -0.00276 0.18767 39 O -0.02683 0.00038 0.01219 40 O 0.02532 -0.00038 0.01020 41 O 0.00340 0.00848 -0.01538 42 O -0.02680 0.01270 -0.03488 43 O 0.02339 0.01638 -0.03939 44 O -0.00003 0.01881 1.44028 45 O 0.00002 -0.01908 1.43756 46 O 0.00001 0.00124 1.39969 47 Ru -0.00002 0.01110 1.65147 48 Ru -0.00001 0.00199 -2.38912 49 Ru 0.00002 0.05982 0.33865 50 Ru 0.00082 -0.03850 -0.38069 51 Ru 0.00085 0.01206 -0.00053 52 Ru 0.00251 -0.00646 -0.01216 53 Ru -0.00144 0.09199 -0.01794 54 Ru -0.00112 -0.03813 -0.04617 55 Ru -0.00003 -0.01077 1.65079 56 Ru -0.00009 0.06525 -2.41656 57 Ru -0.00043 -0.07672 0.35189 58 Ru 0.00036 0.06572 -0.33419 59 Ru 0.00192 -0.00065 0.01293 60 Ru -0.00168 -0.10223 0.00889 61 Ru -0.00078 0.05224 -0.03926 62 Ru -0.00001 -0.00071 1.61781 63 Ru 0.00006 -0.07123 -2.41578 64 Ru -0.00023 0.00568 0.10293 65 Ru 0.00033 -0.02651 -0.29680 66 Ru 0.00018 0.00169 -0.01062 67 Ru -0.00057 -0.02010 -0.03944 68 O 0.00387 0.10620 0.01387 69 O 0.00070 -0.10607 -0.00613 70 O 0.02302 -0.02043 0.00264 71 Ru -0.00423 -0.01891 0.47222 72 Ti -0.00026 -0.09410 0.07773 73 Ti -0.00004 0.05984 0.11657 74 O -0.00819 0.04897 -0.61870 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197675 -0.003146 20.165104 ( 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 -0.000354 -0.038422 23.381776 ( 0.0000, 0.0000, 0.0000) 9 O 3.197561 -0.039130 22.760019 ( 0.0000, 0.0000, 0.0000) 10 O 1.273183 1.550082 21.435145 ( 0.0000, 0.0000, 0.0000) 11 O 5.121206 1.550794 21.436348 ( 0.0000, 0.0000, 0.0000) 12 O -0.000312 0.016621 25.765060 ( 0.0000, 0.0000, 0.0000) 13 O 4.430500 1.562381 24.601584 ( 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 3.197517 3.109097 20.165868 ( 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 -0.000203 3.133784 23.359588 ( 0.0000, 0.0000, 0.0000) 23 O 3.197316 3.149423 22.750410 ( 0.0000, 0.0000, 0.0000) 24 O 1.226155 4.661932 21.406652 ( 0.0000, 0.0000, 0.0000) 25 O 5.168793 4.662062 21.406696 ( 0.0000, 0.0000, 0.0000) 26 O -0.001111 3.090427 25.908916 ( 0.0000, 0.0000, 0.0000) 27 O 4.419385 4.656630 24.716170 ( 0.0000, 0.0000, 0.0000) 28 O 1.974851 4.657167 24.713027 ( 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 3.197536 6.220702 20.189801 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000236 6.236242 23.369407 ( 0.0000, 0.0000, 0.0000) 38 O 3.197888 6.215667 22.720555 ( 0.0000, 0.0000, 0.0000) 39 O 1.227890 7.779744 21.407785 ( 0.0000, 0.0000, 0.0000) 40 O 5.167180 7.779514 21.407833 ( 0.0000, 0.0000, 0.0000) 41 O -0.000266 6.189372 25.773197 ( 0.0000, 0.0000, 0.0000) 42 O 4.413344 7.748766 24.734771 ( 0.0000, 0.0000, 0.0000) 43 O 1.981118 7.749786 24.733543 ( 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 -0.000494 0.017006 21.432863 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197106 1.550868 21.440394 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197141 -0.003602 24.846636 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000174 1.591868 24.687341 ( 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 -0.000420 3.093473 21.416423 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197076 3.099680 24.859895 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000283 4.606456 24.727679 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000159 6.220294 21.433255 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000388 7.764533 24.706639 ( 0.0000, 0.0000, 0.0000) 68 O 3.190238 2.990107 26.553888 ( 0.0000, 0.0000, 0.0000) 69 O 3.197700 0.124875 26.543098 ( 0.0000, 0.0000, 0.0000) 70 O 1.964314 1.561166 24.600369 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196721 6.206596 25.010928 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197528 7.739764 21.522118 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197453 4.682350 21.536229 ( 0.0000, 0.0000, 0.0000) 74 O 3.190185 6.170275 26.711841 ( 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 21:23:27 -2.54 +inf -540.186732 3 1 iter: 2 21:24:23 -1.71 -2.27 -592.805203 35 1 iter: 3 21:25:19 -1.91 -1.34 -540.192334 35 1 iter: 4 21:26:15 -2.56 -2.23 -539.652197 3 1 iter: 5 21:27:11 -3.46 -2.72 -539.572461 3 1 iter: 6 21:28:07 -3.91 -3.14 -539.558813 2 1 iter: 7 21:29:03 -4.05 -3.03 -539.555971 3 1 iter: 8 21:29:59 -4.51 -3.03 -539.555396 3 1 iter: 9 21:30:55 -4.39 -3.32 -539.589472 3 1 iter: 10 21:31:50 -4.94 -2.98 -539.558748 2 1 iter: 11 21:32:46 -5.06 -3.63 -539.571240 2 1 iter: 12 21:33:42 -5.15 -3.22 -539.571681 2 1 iter: 13 21:34:38 -5.32 -3.19 -539.561267 2 1 iter: 14 21:35:34 -5.40 -3.58 -539.562773 3 1 iter: 15 21:36:29 -5.69 -3.47 -539.560759 2 1 iter: 16 21:37:25 -5.62 -3.61 -539.552000 2 1 iter: 17 21:38:21 -5.98 -3.63 -539.556727 2 1 iter: 18 21:39:17 -6.67 -4.21 -539.557380 2 1 iter: 19 21:40:13 -6.79 -4.06 -539.556515 2 1 iter: 20 21:41:09 -7.15 -4.34 -539.556166 2 1 iter: 21 21:42:05 -7.16 -4.37 -539.556720 2 1 iter: 22 21:43:01 -7.04 -4.40 -539.556706 2 1 iter: 23 21:43:57 -6.99 -4.44 -539.556035 2 1 iter: 24 21:44:53 -7.28 -4.57 -539.556783 2 1 iter: 25 21:45:49 -7.67 -4.57 -539.556601 2 1 Converged after 25 iterations. Dipole moment: (-60.024402, -50.382655, -0.368603) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +413.357951 Potential: -582.760197 External: +0.000000 XC: -394.166956 Entropy (-ST): -1.847512 Local: +24.936358 -------------------------- Free energy: -540.480357 Extrapolated: -539.556601 Dipole-layer corrected work functions: 5.686157, 6.804467 eV Fermi level: -6.24531 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.32307 0.45677 0 340 -6.29443 0.41359 0 341 -6.18514 0.23597 0 342 -6.14331 0.17668 1 339 -6.29522 0.41483 1 340 -6.28217 0.39408 1 341 -6.22896 0.30614 1 342 -6.20999 0.27507 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.00851 -0.34456 1 O -0.00006 0.03498 0.50676 2 O -0.45841 0.00095 -0.66456 3 O 0.45840 0.00095 -0.66455 4 O 0.00001 0.01391 -0.00530 5 O -0.00211 0.10504 0.43267 6 O -0.09269 0.00124 -0.06661 7 O 0.09277 0.00105 -0.06693 8 O -0.00276 0.00806 -0.01279 9 O 0.00078 0.06346 0.03402 10 O -0.01986 0.01909 0.00853 11 O 0.02511 0.01378 -0.00880 12 O -0.00046 0.01174 0.02559 13 O -0.00242 -0.01726 0.01216 14 O -0.00005 -0.00624 -0.34996 15 O 0.00012 -0.03013 0.50197 16 O -0.45987 -0.00334 -0.65258 17 O 0.45985 -0.00338 -0.65262 18 O -0.00051 -0.01145 -0.00898 19 O -0.00155 -0.11183 0.38687 20 O -0.09026 0.04230 -0.03636 21 O 0.09008 0.04248 -0.03694 22 O -0.00035 -0.02097 -0.02044 23 O -0.00028 -0.08087 0.04486 24 O -0.03074 0.00459 0.00930 25 O 0.03184 0.00407 0.00803 26 O -0.00204 -0.00629 -0.09071 27 O -0.08500 0.01739 0.00429 28 O 0.08081 0.01344 -0.00854 29 O -0.00009 -0.00166 -0.29717 30 O 0.00004 0.00082 0.63757 31 O -0.45942 0.00286 -0.65196 32 O 0.45942 0.00289 -0.65198 33 O 0.00081 0.00198 -0.07690 34 O -0.00021 0.01138 0.49938 35 O -0.08612 -0.04406 -0.04522 36 O 0.08607 -0.04401 -0.04555 37 O -0.00146 -0.00150 -0.03517 38 O -0.00031 0.00685 0.10281 39 O -0.02862 -0.00135 0.00345 40 O 0.02768 -0.00065 0.00185 41 O 0.00011 0.01435 -0.00625 42 O -0.08350 -0.04440 -0.02115 43 O 0.07882 -0.03898 -0.02300 44 O -0.00003 0.01499 1.43947 45 O 0.00003 -0.01532 1.43719 46 O 0.00000 0.00084 1.39691 47 Ru -0.00001 0.01189 1.64853 48 Ru -0.00001 0.00166 -2.38710 49 Ru 0.00015 0.05056 0.36944 50 Ru 0.00054 -0.03596 -0.38059 51 Ru 0.00195 0.02870 0.00220 52 Ru 0.00364 -0.00441 -0.04165 53 Ru -0.00171 0.16110 -0.01399 54 Ru -0.00029 -0.03614 -0.02868 55 Ru -0.00002 -0.01142 1.64785 56 Ru -0.00009 0.06282 -2.41066 57 Ru -0.00029 -0.06547 0.38595 58 Ru 0.00027 0.05203 -0.33520 59 Ru 0.00230 -0.01344 0.00532 60 Ru -0.00108 -0.12371 0.02038 61 Ru -0.00077 0.05485 -0.03579 62 Ru -0.00000 -0.00071 1.61522 63 Ru 0.00005 -0.06819 -2.40969 64 Ru -0.00027 0.00680 0.17758 65 Ru 0.00027 -0.01610 -0.30057 66 Ru 0.00037 0.00389 0.02450 67 Ru -0.00067 -0.01734 -0.04179 68 O 0.01360 0.11528 0.03241 69 O 0.00038 -0.06733 0.00625 70 O -0.00040 -0.01894 0.01174 71 Ru -0.00440 -0.03282 0.23659 72 Ti -0.00023 -0.11716 0.05059 73 Ti 0.00013 0.09778 0.08313 74 O -0.01126 0.05383 -0.45429 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197721 -0.004379 20.165927 ( 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 -0.000641 -0.037577 23.380772 ( 0.0000, 0.0000, 0.0000) 9 O 3.197662 -0.039833 22.758594 ( 0.0000, 0.0000, 0.0000) 10 O 1.273149 1.551435 21.437392 ( 0.0000, 0.0000, 0.0000) 11 O 5.121713 1.552179 21.437903 ( 0.0000, 0.0000, 0.0000) 12 O -0.000211 0.015302 25.765035 ( 0.0000, 0.0000, 0.0000) 13 O 4.429627 1.561379 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 3.197545 3.110779 20.166903 ( 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 -0.000361 3.132429 23.360135 ( 0.0000, 0.0000, 0.0000) 23 O 3.197555 3.149736 22.750451 ( 0.0000, 0.0000, 0.0000) 24 O 1.225705 4.661694 21.407675 ( 0.0000, 0.0000, 0.0000) 25 O 5.169292 4.661873 21.407616 ( 0.0000, 0.0000, 0.0000) 26 O -0.001252 3.091594 25.901260 ( 0.0000, 0.0000, 0.0000) 27 O 4.419853 4.654609 24.714578 ( 0.0000, 0.0000, 0.0000) 28 O 1.974122 4.655022 24.710568 ( 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 3.197509 6.221279 20.200154 ( 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 -0.000378 6.235652 23.366891 ( 0.0000, 0.0000, 0.0000) 38 O 3.197711 6.215525 22.737284 ( 0.0000, 0.0000, 0.0000) 39 O 1.227326 7.780239 21.408697 ( 0.0000, 0.0000, 0.0000) 40 O 5.167654 7.779949 21.408624 ( 0.0000, 0.0000, 0.0000) 41 O 0.000054 6.190058 25.772236 ( 0.0000, 0.0000, 0.0000) 42 O 4.414318 7.751065 24.732195 ( 0.0000, 0.0000, 0.0000) 43 O 1.979943 7.752320 24.730606 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000440 0.017216 21.433097 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197295 1.550539 21.439282 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197035 -0.003136 24.845767 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000323 1.589298 24.684511 ( 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 -0.000320 3.093760 21.417692 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196937 3.097537 24.860246 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000399 4.608456 24.725290 ( 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 -0.000164 6.220440 21.431058 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000438 7.764712 24.705204 ( 0.0000, 0.0000, 0.0000) 68 O 3.190603 2.998602 26.554733 ( 0.0000, 0.0000, 0.0000) 69 O 3.197756 0.117488 26.542598 ( 0.0000, 0.0000, 0.0000) 70 O 1.965006 1.560051 24.600420 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196577 6.206701 25.009717 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197517 7.735231 21.528354 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197443 4.684407 21.545518 ( 0.0000, 0.0000, 0.0000) 74 O 3.189435 6.172663 26.704753 ( 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 21:47:56 -2.73 +inf -539.630476 3 1 iter: 2 21:48:52 -3.05 -2.82 -540.055034 4 1 iter: 3 21:49:48 -3.08 -2.14 -540.764272 3 1 iter: 4 21:50:44 -3.61 -2.10 -539.645641 3 1 iter: 5 21:51:40 -4.20 -2.78 -539.601085 2 1 iter: 6 21:52:36 -4.40 -2.98 -539.559912 3 1 iter: 7 21:53:32 -4.86 -3.47 -539.555672 2 1 iter: 8 21:54:27 -5.58 -3.34 -539.562621 2 1 iter: 9 21:55:23 -5.55 -3.69 -539.558259 2 1 iter: 10 21:56:20 -5.36 -3.53 -539.565976 2 1 iter: 11 21:57:16 -5.72 -3.53 -539.562705 2 1 iter: 12 21:58:12 -5.73 -3.65 -539.559656 2 1 iter: 13 21:59:08 -5.78 -3.98 -539.563698 2 1 iter: 14 22:00:04 -6.18 -3.77 -539.559928 2 1 iter: 15 22:01:00 -6.74 -4.35 -539.560700 2 1 iter: 16 22:01:55 -7.11 -4.31 -539.560553 2 1 iter: 17 22:02:52 -7.04 -4.36 -539.560912 2 1 iter: 18 22:03:47 -7.13 -4.23 -539.559731 2 1 iter: 19 22:04:43 -7.30 -4.38 -539.560029 2 1 iter: 20 22:05:39 -7.08 -4.70 -539.560162 2 1 iter: 21 22:06:35 -7.60 -4.60 -539.559831 2 1 Converged after 21 iterations. Dipole moment: (-60.001036, -50.085307, -0.364808) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.015653 Potential: -583.291566 External: +0.000000 XC: -394.292101 Entropy (-ST): -1.852148 Local: +24.934257 -------------------------- Free energy: -540.485905 Extrapolated: -539.559831 Dipole-layer corrected work functions: 5.686535, 6.793329 eV Fermi level: -6.23993 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.31746 0.45643 0 340 -6.28610 0.40894 0 341 -6.17914 0.23502 0 342 -6.13702 0.17550 1 339 -6.29008 0.41521 1 340 -6.27597 0.39275 1 341 -6.22389 0.30666 1 342 -6.20542 0.27638 Gap: 0.052 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.00978 -0.34477 1 O -0.00007 0.03560 0.50663 2 O -0.45919 0.00092 -0.66431 3 O 0.45918 0.00091 -0.66430 4 O -0.00024 0.02432 -0.00586 5 O -0.00144 0.10897 0.43653 6 O -0.09430 0.00157 -0.06527 7 O 0.09436 0.00139 -0.06545 8 O -0.00242 0.00337 -0.01040 9 O 0.00156 0.07837 0.05114 10 O -0.02060 0.01220 -0.02584 11 O 0.01999 0.00496 -0.03594 12 O -0.00124 0.01078 0.02117 13 O 0.00604 -0.01374 0.01943 14 O -0.00005 -0.00699 -0.35011 15 O 0.00011 -0.03079 0.50139 16 O -0.46102 -0.00327 -0.65218 17 O 0.46099 -0.00330 -0.65220 18 O -0.00069 -0.02437 -0.01211 19 O -0.00076 -0.11174 0.39202 20 O -0.09309 0.04818 -0.03123 21 O 0.09292 0.04827 -0.03176 22 O 0.00024 -0.01399 -0.03053 23 O -0.00020 -0.09106 0.05186 24 O -0.01157 0.00811 0.00603 25 O 0.01230 0.00644 0.00573 26 O 0.00136 -0.02357 -0.05621 27 O -0.09499 0.03890 0.00843 28 O 0.09276 0.03364 0.00386 29 O -0.00008 -0.00158 -0.29816 30 O 0.00003 0.00068 0.65028 31 O -0.46047 0.00276 -0.65152 32 O 0.46048 0.00278 -0.65152 33 O 0.00074 0.01022 -0.13539 34 O -0.00004 0.01179 0.49103 35 O -0.08881 -0.04961 -0.04050 36 O 0.08876 -0.04947 -0.04076 37 O -0.00147 -0.00392 -0.01994 38 O 0.00088 -0.00011 -0.00421 39 O -0.01052 -0.00162 -0.00074 40 O 0.01028 0.00010 -0.00189 41 O -0.00197 0.01744 -0.00463 42 O -0.09091 -0.07450 -0.00861 43 O 0.09036 -0.07035 -0.00777 44 O -0.00002 0.01232 1.43770 45 O 0.00004 -0.01271 1.43587 46 O -0.00001 0.00059 1.39395 47 Ru -0.00000 0.01259 1.65101 48 Ru -0.00003 0.00132 -2.38913 49 Ru 0.00025 0.04423 0.39493 50 Ru 0.00029 -0.03406 -0.38186 51 Ru 0.00228 0.03344 -0.00317 52 Ru 0.00384 -0.00119 -0.04677 53 Ru -0.00162 0.14257 -0.01503 54 Ru 0.00013 -0.03637 -0.01721 55 Ru -0.00001 -0.01200 1.65044 56 Ru -0.00008 0.06183 -2.41098 57 Ru -0.00025 -0.05686 0.41523 58 Ru 0.00019 0.04450 -0.33788 59 Ru 0.00256 -0.01763 -0.00644 60 Ru -0.00092 -0.08948 0.01979 61 Ru -0.00118 0.05809 -0.03863 62 Ru 0.00001 -0.00068 1.61756 63 Ru 0.00005 -0.06663 -2.40994 64 Ru -0.00019 0.00629 0.21900 65 Ru 0.00021 -0.01111 -0.30530 66 Ru 0.00023 0.00579 0.03591 67 Ru -0.00148 -0.01873 -0.03531 68 O 0.01524 0.12219 0.05836 69 O 0.00023 -0.05516 0.03859 70 O -0.00833 -0.01418 0.02200 71 Ru -0.00301 -0.02909 -0.00312 72 Ti 0.00001 -0.10918 0.03866 73 Ti 0.00063 0.11093 0.04937 74 O -0.01497 0.05465 -0.23263 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197740 -0.004699 20.166325 ( 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 -0.000863 -0.036935 23.379956 ( 0.0000, 0.0000, 0.0000) 9 O 3.197745 -0.038637 22.758538 ( 0.0000, 0.0000, 0.0000) 10 O 1.272569 1.552536 21.438244 ( 0.0000, 0.0000, 0.0000) 11 O 5.122576 1.553162 21.438124 ( 0.0000, 0.0000, 0.0000) 12 O -0.000181 0.014726 25.765540 ( 0.0000, 0.0000, 0.0000) 13 O 4.429159 1.560483 24.602429 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197546 3.111392 20.167351 ( 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 -0.000450 3.131238 23.359903 ( 0.0000, 0.0000, 0.0000) 23 O 3.197701 3.148028 22.751316 ( 0.0000, 0.0000, 0.0000) 24 O 1.225268 4.661699 21.408491 ( 0.0000, 0.0000, 0.0000) 25 O 5.169777 4.661878 21.408354 ( 0.0000, 0.0000, 0.0000) 26 O -0.001315 3.091776 25.895463 ( 0.0000, 0.0000, 0.0000) 27 O 4.418439 4.653942 24.713718 ( 0.0000, 0.0000, 0.0000) 28 O 1.975344 4.654183 24.709105 ( 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 3.197512 6.221879 20.204425 ( 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 -0.000492 6.235211 23.364957 ( 0.0000, 0.0000, 0.0000) 38 O 3.197626 6.215416 22.746976 ( 0.0000, 0.0000, 0.0000) 39 O 1.226820 7.780531 21.409304 ( 0.0000, 0.0000, 0.0000) 40 O 5.168098 7.780236 21.409126 ( 0.0000, 0.0000, 0.0000) 41 O 0.000210 6.190830 25.771480 ( 0.0000, 0.0000, 0.0000) 42 O 4.413341 7.751334 24.730346 ( 0.0000, 0.0000, 0.0000) 43 O 1.980795 7.752804 24.728545 ( 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 -0.000362 0.017859 21.433124 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197484 1.550296 21.437898 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196937 -0.000286 24.844979 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000413 1.586957 24.682275 ( 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 -0.000207 3.093727 21.418335 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196833 3.094529 24.860896 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000494 4.610757 24.723018 ( 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 -0.000163 6.220649 21.430345 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000500 7.764562 24.703646 ( 0.0000, 0.0000, 0.0000) 68 O 3.191133 3.006428 26.556637 ( 0.0000, 0.0000, 0.0000) 69 O 3.197794 0.111692 26.543263 ( 0.0000, 0.0000, 0.0000) 70 O 1.965322 1.559067 24.600875 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196435 6.206389 25.007639 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197510 7.730384 21.532892 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197450 4.687767 21.552148 ( 0.0000, 0.0000, 0.0000) 74 O 3.188619 6.175093 26.697052 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:08:44 -2.85 +inf -540.236946 3 1 iter: 2 22:09:40 -1.70 -2.25 -599.698067 36 1 iter: 3 22:10:36 -1.90 -1.32 -539.851259 36 1 iter: 4 22:11:31 -2.66 -2.43 -539.667726 3 1 iter: 5 22:12:27 -3.44 -2.72 -539.576510 3 1 iter: 6 22:13:23 -3.91 -3.11 -539.564938 3 1 iter: 7 22:14:19 -4.00 -3.03 -539.559344 2 1 iter: 8 22:15:15 -4.44 -3.16 -539.565508 2 1 iter: 9 22:16:11 -4.68 -3.67 -539.567315 2 1 iter: 10 22:17:07 -5.11 -3.65 -539.558531 2 1 iter: 11 22:18:02 -5.27 -3.47 -539.564301 2 1 iter: 12 22:18:58 -5.35 -3.82 -539.570054 2 1 iter: 13 22:19:54 -5.60 -3.45 -539.565548 2 1 iter: 14 22:20:50 -5.78 -3.80 -539.561891 2 1 iter: 15 22:21:46 -5.97 -4.05 -539.565370 2 1 iter: 16 22:22:41 -6.21 -3.84 -539.563989 2 1 iter: 17 22:23:37 -6.43 -4.09 -539.563549 2 1 iter: 18 22:24:33 -6.81 -4.35 -539.564021 2 1 iter: 19 22:25:29 -7.11 -4.17 -539.563682 2 1 iter: 20 22:26:25 -7.22 -4.37 -539.562422 2 1 iter: 21 22:27:21 -7.47 -4.46 -539.563288 2 1 Converged after 21 iterations. Dipole moment: (-59.982048, -50.254397, -0.363266) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +414.540488 Potential: -583.700792 External: +0.000000 XC: -394.403701 Entropy (-ST): -1.854230 Local: +24.927832 -------------------------- Free energy: -540.490403 Extrapolated: -539.563288 Dipole-layer corrected work functions: 5.685746, 6.787864 eV Fermi level: -6.23680 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.31484 0.45716 0 340 -6.27961 0.40360 0 341 -6.17603 0.23504 0 342 -6.13344 0.17491 1 339 -6.28702 0.41531 1 340 -6.27222 0.39175 1 341 -6.22132 0.30757 1 342 -6.20325 0.27792 Gap: 0.051 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.01031 -0.34466 1 O -0.00008 0.03618 0.50471 2 O -0.45887 0.00090 -0.66428 3 O 0.45886 0.00089 -0.66426 4 O -0.00074 0.01947 -0.00118 5 O -0.00056 0.11212 0.43762 6 O -0.09399 0.00164 -0.06580 7 O 0.09395 0.00144 -0.06579 8 O -0.00166 -0.00507 -0.01009 9 O 0.00185 0.05690 0.03804 10 O -0.00773 0.00137 -0.04546 11 O 0.00366 -0.00424 -0.04514 12 O -0.00169 -0.00116 0.00713 13 O 0.01452 -0.00396 0.02257 14 O -0.00005 -0.00730 -0.35018 15 O 0.00012 -0.03135 0.49931 16 O -0.46093 -0.00331 -0.65204 17 O 0.46090 -0.00332 -0.65205 18 O -0.00073 -0.02035 -0.00738 19 O 0.00001 -0.11073 0.39389 20 O -0.09443 0.05175 -0.02711 21 O 0.09427 0.05178 -0.02756 22 O 0.00038 -0.00092 -0.02646 23 O -0.00000 -0.06356 0.03029 24 O 0.01982 0.00858 0.00344 25 O -0.01949 0.00611 0.00412 26 O 0.00298 -0.01630 -0.03982 27 O -0.05521 0.04296 -0.00023 28 O 0.05146 0.03609 0.00432 29 O -0.00006 -0.00111 -0.29821 30 O 0.00001 0.00055 0.65407 31 O -0.46037 0.00277 -0.65136 32 O 0.46038 0.00278 -0.65135 33 O 0.00005 0.00440 -0.10374 34 O 0.00014 0.01226 0.48746 35 O -0.08956 -0.05246 -0.03742 36 O 0.08950 -0.05226 -0.03756 37 O -0.00068 -0.00633 -0.00096 38 O 0.00193 -0.00452 -0.02963 39 O 0.01895 0.00243 -0.00002 40 O -0.01820 0.00450 -0.00060 41 O -0.00315 0.01586 -0.00400 42 O -0.05170 -0.06793 -0.00667 43 O 0.05138 -0.06504 -0.00568 44 O -0.00001 0.01076 1.44348 45 O 0.00005 -0.01130 1.44196 46 O -0.00002 0.00050 1.39962 47 Ru 0.00001 0.01315 1.65245 48 Ru -0.00006 0.00113 -2.38462 49 Ru 0.00022 0.03849 0.41553 50 Ru 0.00019 -0.03299 -0.38235 51 Ru 0.00191 0.02083 -0.00928 52 Ru 0.00252 0.00244 -0.03495 53 Ru -0.00056 0.04808 0.02783 54 Ru -0.00030 -0.02986 0.00715 55 Ru -0.00000 -0.01245 1.65189 56 Ru -0.00007 0.06179 -2.40624 57 Ru -0.00032 -0.04946 0.43849 58 Ru 0.00014 0.04146 -0.33777 59 Ru 0.00154 -0.00786 -0.01470 60 Ru -0.00129 -0.01963 0.04796 61 Ru -0.00149 0.03570 -0.02527 62 Ru 0.00001 -0.00067 1.61897 63 Ru 0.00006 -0.06621 -2.40522 64 Ru -0.00011 0.00507 0.22666 65 Ru 0.00018 -0.00983 -0.30664 66 Ru -0.00012 0.00606 0.02353 67 Ru -0.00172 -0.00518 -0.01175 68 O 0.01164 0.07709 0.02724 69 O -0.00011 -0.06311 0.03279 70 O -0.01567 -0.00231 0.02815 71 Ru -0.00083 -0.01246 -0.18125 72 Ti 0.00029 -0.05250 0.03124 73 Ti 0.00109 0.06665 0.01633 74 O -0.01569 0.05320 -0.01079 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197743 -0.004642 20.166643 ( 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 -0.001061 -0.036639 23.379153 ( 0.0000, 0.0000, 0.0000) 9 O 3.197855 -0.037068 22.759190 ( 0.0000, 0.0000, 0.0000) 10 O 1.272277 1.553287 21.438000 ( 0.0000, 0.0000, 0.0000) 11 O 5.122988 1.553744 21.437507 ( 0.0000, 0.0000, 0.0000) 12 O -0.000180 0.014129 25.765842 ( 0.0000, 0.0000, 0.0000) 13 O 4.429113 1.559825 24.603278 ( 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 3.197537 3.111525 20.167565 ( 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 -0.000517 3.130492 23.359308 ( 0.0000, 0.0000, 0.0000) 23 O 3.197818 3.146063 22.752462 ( 0.0000, 0.0000, 0.0000) 24 O 1.225449 4.661851 21.409084 ( 0.0000, 0.0000, 0.0000) 25 O 5.169631 4.661980 21.408916 ( 0.0000, 0.0000, 0.0000) 26 O -0.001292 3.091763 25.890538 ( 0.0000, 0.0000, 0.0000) 27 O 4.416624 4.654371 24.713021 ( 0.0000, 0.0000, 0.0000) 28 O 1.976936 4.654347 24.708094 ( 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 3.197503 6.222335 20.205836 ( 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 -0.000589 6.234738 23.363576 ( 0.0000, 0.0000, 0.0000) 38 O 3.197593 6.215232 22.754259 ( 0.0000, 0.0000, 0.0000) 39 O 1.226934 7.780820 21.409714 ( 0.0000, 0.0000, 0.0000) 40 O 5.167959 7.780559 21.409459 ( 0.0000, 0.0000, 0.0000) 41 O 0.000273 6.191664 25.770921 ( 0.0000, 0.0000, 0.0000) 42 O 4.411886 7.750168 24.728930 ( 0.0000, 0.0000, 0.0000) 43 O 1.982151 7.751845 24.726987 ( 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 -0.000275 0.018723 21.433002 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197662 1.550200 21.436132 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196861 0.002140 24.845095 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000492 1.584743 24.680976 ( 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 -0.000106 3.093525 21.418549 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196728 3.092356 24.862309 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000597 4.613067 24.720958 ( 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 -0.000168 6.220905 21.430135 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000577 7.764308 24.702413 ( 0.0000, 0.0000, 0.0000) 68 O 3.191693 3.013249 26.558115 ( 0.0000, 0.0000, 0.0000) 69 O 3.197820 0.106206 26.544112 ( 0.0000, 0.0000, 0.0000) 70 O 1.965238 1.558395 24.601764 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196324 6.205904 25.003266 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197513 7.726128 21.537011 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197477 4.691205 21.557430 ( 0.0000, 0.0000, 0.0000) 74 O 3.187781 6.177992 26.691056 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:29:28 -2.99 +inf -539.578854 3 1 iter: 2 22:30:24 -3.18 -2.93 -541.173650 3 1 iter: 3 22:31:20 -3.47 -2.04 -539.561148 2 1 iter: 4 22:32:16 -4.02 -3.11 -539.587515 3 1 iter: 5 22:33:12 -4.84 -3.11 -539.570486 3 1 iter: 6 22:34:08 -4.93 -3.46 -539.560069 2 1 iter: 7 22:35:04 -5.59 -3.57 -539.564364 2 1 iter: 8 22:35:59 -5.79 -3.85 -539.567203 2 1 iter: 9 22:36:55 -5.76 -3.71 -539.563417 2 1 iter: 10 22:37:51 -6.04 -3.90 -539.563692 2 1 iter: 11 22:38:47 -6.16 -4.02 -539.563896 2 1 iter: 12 22:39:43 -6.21 -3.91 -539.565989 2 1 iter: 13 22:40:39 -6.33 -3.96 -539.563484 2 1 iter: 14 22:41:35 -6.62 -4.15 -539.564444 2 1 iter: 15 22:42:31 -6.82 -4.41 -539.565267 2 1 iter: 16 22:43:27 -7.08 -4.28 -539.564010 2 1 iter: 17 22:44:23 -7.31 -4.47 -539.564676 2 1 iter: 18 22:45:19 -7.43 -4.56 -539.564802 2 1 Converged after 18 iterations. Dipole moment: (-59.963944, -50.434829, -0.362545) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +415.062587 Potential: -584.130717 External: +0.000000 XC: -394.494072 Entropy (-ST): -1.856402 Local: +24.925600 -------------------------- Free energy: -540.493003 Extrapolated: -539.564802 Dipole-layer corrected work functions: 5.685644, 6.785574 eV Fermi level: -6.23561 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.31360 0.45711 0 340 -6.27539 0.39878 0 341 -6.17490 0.23515 0 342 -6.13209 0.17472 1 339 -6.28611 0.41576 1 340 -6.27033 0.39063 1 341 -6.22080 0.30870 1 342 -6.20269 0.27895 Gap: 0.050 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 0.01066 -0.34349 1 O -0.00007 0.03674 0.50520 2 O -0.45799 0.00087 -0.66379 3 O 0.45799 0.00087 -0.66377 4 O -0.00102 0.00895 -0.00400 5 O 0.00005 0.11353 0.43634 6 O -0.09298 0.00158 -0.06554 7 O 0.09286 0.00136 -0.06551 8 O -0.00068 -0.00780 -0.01009 9 O 0.00119 0.02644 0.01258 10 O 0.00128 -0.00459 -0.04538 11 O -0.00385 -0.00745 -0.03935 12 O -0.00198 -0.01625 -0.00310 13 O 0.00684 0.00418 0.02542 14 O -0.00005 -0.00732 -0.34902 15 O 0.00013 -0.03189 0.49979 16 O -0.46033 -0.00332 -0.65148 17 O 0.46029 -0.00332 -0.65148 18 O -0.00058 -0.01080 -0.00680 19 O 0.00040 -0.10832 0.39283 20 O -0.09418 0.05289 -0.02558 21 O 0.09404 0.05286 -0.02599 22 O 0.00054 0.00548 -0.01114 23 O -0.00042 -0.02252 -0.00160 24 O 0.03334 0.00582 0.00072 25 O -0.03317 0.00353 0.00154 26 O 0.00355 0.00634 -0.06202 27 O 0.00126 0.02522 -0.00424 28 O -0.00683 0.01714 0.00558 29 O -0.00004 -0.00070 -0.29728 30 O 0.00000 0.00043 0.65965 31 O -0.45976 0.00278 -0.65080 32 O 0.45976 0.00277 -0.65079 33 O -0.00000 -0.00042 -0.05443 34 O 0.00016 0.01282 0.48838 35 O -0.08921 -0.05317 -0.03621 36 O 0.08916 -0.05291 -0.03629 37 O 0.00028 -0.00755 0.01090 38 O 0.00228 0.00002 -0.10814 39 O 0.03295 0.00659 0.00141 40 O -0.03135 0.00823 0.00118 41 O -0.00360 0.01086 -0.00387 42 O 0.00262 -0.02784 -0.00688 43 O -0.00560 -0.02452 -0.00928 44 O 0.00001 0.00972 1.43976 45 O 0.00005 -0.01037 1.43844 46 O -0.00003 0.00049 1.39535 47 Ru 0.00002 0.01329 1.65208 48 Ru -0.00009 0.00106 -2.38127 49 Ru 0.00017 0.03379 0.43302 50 Ru 0.00006 -0.03228 -0.38307 51 Ru 0.00088 -0.00333 -0.01421 52 Ru -0.00003 0.00573 -0.01087 53 Ru -0.00007 -0.03848 0.03739 54 Ru -0.00103 -0.01592 0.00646 55 Ru 0.00001 -0.01255 1.65148 56 Ru -0.00005 0.06195 -2.40377 57 Ru -0.00039 -0.04417 0.45585 58 Ru 0.00007 0.03914 -0.33660 59 Ru 0.00015 0.00899 -0.01733 60 Ru -0.00068 0.03904 0.02609 61 Ru -0.00191 0.00722 -0.01772 62 Ru 0.00001 -0.00061 1.61873 63 Ru 0.00007 -0.06613 -2.40282 64 Ru -0.00003 0.00489 0.21224 65 Ru 0.00010 -0.00921 -0.30628 66 Ru -0.00039 0.00472 0.00562 67 Ru -0.00135 0.00762 0.00710 68 O 0.00532 0.00636 0.03555 69 O -0.00049 -0.05404 0.04640 70 O -0.00662 0.00634 0.03252 71 Ru -0.00040 0.00351 -0.17613 72 Ti 0.00056 0.02114 0.01556 73 Ti 0.00124 -0.00490 -0.01866 74 O -0.00430 0.02313 0.06440 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197712 -0.004058 20.166363 ( 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 -0.001039 -0.036893 23.379059 ( 0.0000, 0.0000, 0.0000) 9 O 3.197864 -0.035733 22.760065 ( 0.0000, 0.0000, 0.0000) 10 O 1.272081 1.553081 21.436629 ( 0.0000, 0.0000, 0.0000) 11 O 5.123063 1.553421 21.436255 ( 0.0000, 0.0000, 0.0000) 12 O -0.000248 0.014233 25.766056 ( 0.0000, 0.0000, 0.0000) 13 O 4.429438 1.559957 24.603824 ( 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 3.197514 3.110838 20.167152 ( 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 -0.000475 3.130685 23.358747 ( 0.0000, 0.0000, 0.0000) 23 O 3.197761 3.144709 22.752840 ( 0.0000, 0.0000, 0.0000) 24 O 1.225977 4.662068 21.408985 ( 0.0000, 0.0000, 0.0000) 25 O 5.169107 4.662136 21.408844 ( 0.0000, 0.0000, 0.0000) 26 O -0.001206 3.091471 25.890313 ( 0.0000, 0.0000, 0.0000) 27 O 4.415713 4.655489 24.713303 ( 0.0000, 0.0000, 0.0000) 28 O 1.977767 4.655299 24.708655 ( 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 3.197516 6.222254 20.201918 ( 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 -0.000567 6.234698 23.364017 ( 0.0000, 0.0000, 0.0000) 38 O 3.197676 6.215282 22.749481 ( 0.0000, 0.0000, 0.0000) 39 O 1.227484 7.780831 21.409590 ( 0.0000, 0.0000, 0.0000) 40 O 5.167450 7.780624 21.409339 ( 0.0000, 0.0000, 0.0000) 41 O 0.000133 6.191879 25.770973 ( 0.0000, 0.0000, 0.0000) 42 O 4.410933 7.748677 24.729143 ( 0.0000, 0.0000, 0.0000) 43 O 1.983066 7.750408 24.727225 ( 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 -0.000249 0.018890 21.432677 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197659 1.550337 21.435785 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196867 0.002753 24.845944 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000481 1.584601 24.681454 ( 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 -0.000100 3.093518 21.417968 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196731 3.092445 24.863068 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000617 4.613327 24.720776 ( 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 -0.000172 6.221010 21.430957 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000602 7.764263 24.702472 ( 0.0000, 0.0000, 0.0000) 68 O 3.191857 3.012840 26.558929 ( 0.0000, 0.0000, 0.0000) 69 O 3.197803 0.106010 26.545225 ( 0.0000, 0.0000, 0.0000) 70 O 1.964930 1.558579 24.602500 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196312 6.205690 25.001534 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197524 7.726336 21.536475 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197506 4.691705 21.555863 ( 0.0000, 0.0000, 0.0000) 74 O 3.187692 6.178510 26.690183 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:47:26 -3.56 +inf -539.890571 3 1 iter: 2 22:48:22 -1.71 -2.24 -592.825413 3 1 iter: 3 22:49:18 -2.01 -1.31 -540.468608 3 1 iter: 4 22:50:14 -2.63 -2.21 -539.827257 3 1 iter: 5 22:51:09 -3.05 -2.48 -539.632969 3 1 iter: 6 22:52:05 -3.52 -2.87 -539.611362 3 1 iter: 7 22:53:01 -3.58 -2.96 -539.556677 3 1 iter: 8 22:53:57 -4.32 -3.07 -539.570468 2 1 iter: 9 22:54:53 -4.61 -3.71 -539.568170 2 1 iter: 10 22:55:49 -4.89 -3.89 -539.571327 2 1 iter: 11 22:56:45 -5.20 -3.57 -539.567930 2 1 iter: 12 22:57:41 -5.46 -3.86 -539.568546 2 1 iter: 13 22:58:36 -5.72 -3.88 -539.567607 2 1 iter: 14 22:59:32 -5.92 -3.94 -539.566781 2 1 iter: 15 23:00:28 -6.14 -4.13 -539.565427 2 1 iter: 16 23:01:24 -6.53 -4.58 -539.566090 2 1 iter: 17 23:02:20 -6.64 -4.41 -539.565305 2 1 iter: 18 23:03:15 -6.90 -4.69 -539.565442 2 1 iter: 19 23:04:11 -7.19 -4.65 -539.565386 2 1 iter: 20 23:05:07 -7.48 -4.79 -539.565666 2 1 Converged after 20 iterations. Dipole moment: (-59.961756, -50.626564, -0.362883) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +415.051832 Potential: -584.117111 External: +0.000000 XC: -394.496125 Entropy (-ST): -1.857095 Local: +24.924285 -------------------------- Free energy: -540.494214 Extrapolated: -539.565666 Dipole-layer corrected work functions: 5.685795, 6.786750 eV Fermi level: -6.23627 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.31367 0.45626 0 340 -6.27580 0.39836 0 341 -6.17573 0.23541 0 342 -6.13278 0.17475 1 339 -6.28701 0.41613 1 340 -6.27075 0.39024 1 341 -6.22192 0.30946 1 342 -6.20324 0.27877 Gap: 0.049 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.01029 -0.34408 1 O -0.00005 0.03700 0.50318 2 O -0.45861 0.00090 -0.66318 3 O 0.45862 0.00090 -0.66317 4 O -0.00080 0.01476 -0.01016 5 O -0.00004 0.11100 0.43386 6 O -0.09303 0.00150 -0.06594 7 O 0.09294 0.00129 -0.06611 8 O -0.00099 0.00124 -0.00889 9 O 0.00096 0.01237 0.00341 10 O 0.00048 -0.00038 -0.02468 11 O -0.00043 -0.00255 -0.02170 12 O -0.00197 -0.01794 -0.00381 13 O -0.00789 0.00043 0.02644 14 O -0.00004 -0.00702 -0.34939 15 O 0.00014 -0.03206 0.49784 16 O -0.46099 -0.00340 -0.65089 17 O 0.46095 -0.00341 -0.65089 18 O -0.00032 -0.01518 -0.01126 19 O 0.00016 -0.10541 0.38804 20 O -0.09320 0.05056 -0.02848 21 O 0.09309 0.05053 -0.02888 22 O 0.00014 0.00220 -0.00796 23 O -0.00014 -0.00215 -0.01189 24 O 0.02406 0.00486 0.00002 25 O -0.02401 0.00334 0.00051 26 O 0.00268 0.01021 -0.06376 27 O 0.01591 0.01712 -0.00820 28 O -0.02239 0.00703 -0.00320 29 O -0.00003 -0.00039 -0.29777 30 O -0.00000 0.00040 0.65541 31 O -0.46043 0.00285 -0.65023 32 O 0.46043 0.00284 -0.65023 33 O 0.00039 0.00655 -0.03588 34 O 0.00005 0.01318 0.49446 35 O -0.08847 -0.05114 -0.03880 36 O 0.08843 -0.05092 -0.03891 37 O 0.00008 -0.01222 0.00792 38 O 0.00114 -0.00460 -0.05010 39 O 0.02549 0.00523 0.00084 40 O -0.02388 0.00627 0.00074 41 O -0.00261 0.00783 -0.00849 42 O 0.02026 -0.01169 -0.01115 43 O -0.02593 -0.00580 -0.01641 44 O 0.00001 0.01047 1.43795 45 O 0.00005 -0.01107 1.43643 46 O -0.00003 0.00050 1.39373 47 Ru 0.00002 0.01303 1.65271 48 Ru -0.00010 0.00127 -2.38381 49 Ru 0.00017 0.03704 0.42962 50 Ru 0.00001 -0.03238 -0.38530 51 Ru -0.00030 -0.01068 -0.01289 52 Ru -0.00045 0.00518 -0.00244 53 Ru -0.00028 -0.05908 0.03103 54 Ru -0.00138 -0.01082 -0.01031 55 Ru 0.00001 -0.01228 1.65205 56 Ru -0.00004 0.06235 -2.40815 57 Ru -0.00042 -0.04847 0.44983 58 Ru 0.00006 0.04109 -0.33788 59 Ru -0.00030 0.00971 -0.00904 60 Ru -0.00031 0.05159 0.01486 61 Ru -0.00195 0.00429 -0.01659 62 Ru 0.00001 -0.00063 1.61946 63 Ru 0.00007 -0.06675 -2.40716 64 Ru -0.00003 0.00616 0.18334 65 Ru 0.00005 -0.01131 -0.30663 66 Ru -0.00020 0.00183 -0.00758 67 Ru -0.00128 0.00322 0.01145 68 O 0.00404 0.02294 0.03203 69 O -0.00018 -0.07130 0.03782 70 O 0.00863 0.00222 0.03218 71 Ru -0.00117 0.01091 -0.11314 72 Ti 0.00077 0.04659 0.00497 73 Ti 0.00095 -0.03778 -0.01423 74 O -0.00318 0.02190 0.01966 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197659 -0.002974 20.165886 ( 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 -0.001133 -0.037015 23.378339 ( 0.0000, 0.0000, 0.0000) 9 O 3.197954 -0.033334 22.761430 ( 0.0000, 0.0000, 0.0000) 10 O 1.271831 1.553166 21.434353 ( 0.0000, 0.0000, 0.0000) 11 O 5.123243 1.553247 21.434038 ( 0.0000, 0.0000, 0.0000) 12 O -0.000374 0.013521 25.766259 ( 0.0000, 0.0000, 0.0000) 13 O 4.429509 1.559834 24.605575 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197477 3.109706 20.166442 ( 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 -0.000458 3.130661 23.357668 ( 0.0000, 0.0000, 0.0000) 23 O 3.197746 3.142453 22.753429 ( 0.0000, 0.0000, 0.0000) 24 O 1.227294 4.662509 21.409105 ( 0.0000, 0.0000, 0.0000) 25 O 5.167809 4.662443 21.408996 ( 0.0000, 0.0000, 0.0000) 26 O -0.001023 3.091518 25.885977 ( 0.0000, 0.0000, 0.0000) 27 O 4.414416 4.657425 24.713083 ( 0.0000, 0.0000, 0.0000) 28 O 1.978684 4.656640 24.708740 ( 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 3.197534 6.222553 20.197136 ( 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 -0.000585 6.234084 23.364112 ( 0.0000, 0.0000, 0.0000) 38 O 3.197781 6.215136 22.746137 ( 0.0000, 0.0000, 0.0000) 39 O 1.228849 7.781121 21.409636 ( 0.0000, 0.0000, 0.0000) 40 O 5.166167 7.781016 21.409357 ( 0.0000, 0.0000, 0.0000) 41 O -0.000064 6.192692 25.770561 ( 0.0000, 0.0000, 0.0000) 42 O 4.409858 7.746162 24.728465 ( 0.0000, 0.0000, 0.0000) 43 O 1.983883 7.748221 24.726351 ( 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 -0.000194 0.019157 21.431915 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197718 1.550606 21.434510 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196831 0.002758 24.847753 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000547 1.583195 24.681113 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000061 3.093673 21.417182 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196681 3.093116 24.864815 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000742 4.614766 24.719189 ( 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 -0.000184 6.221283 21.431524 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000699 7.764138 24.702330 ( 0.0000, 0.0000, 0.0000) 68 O 3.192383 3.015910 26.561367 ( 0.0000, 0.0000, 0.0000) 69 O 3.197791 0.101371 26.547869 ( 0.0000, 0.0000, 0.0000) 70 O 1.964841 1.558561 24.604641 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196208 6.205481 24.995838 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197560 7.726112 21.537879 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197577 4.692580 21.556091 ( 0.0000, 0.0000, 0.0000) 74 O 3.187189 6.180997 26.685907 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:07:14 -3.16 +inf -539.563117 2 1 iter: 2 23:08:10 -3.35 -3.06 -540.634558 3 1 iter: 3 23:09:06 -3.69 -2.13 -539.578354 3 1 iter: 4 23:10:02 -4.30 -3.32 -539.568611 3 1 iter: 5 23:10:58 -4.84 -3.40 -539.566673 3 1 iter: 6 23:11:54 -5.39 -3.74 -539.566996 2 1 iter: 7 23:12:50 -5.58 -3.78 -539.567904 2 1 iter: 8 23:13:46 -5.53 -3.80 -539.563557 2 1 iter: 9 23:14:41 -6.08 -3.75 -539.565498 2 1 iter: 10 23:15:37 -6.25 -4.00 -539.567496 2 1 iter: 11 23:16:33 -6.13 -3.84 -539.564998 2 1 iter: 12 23:17:29 -6.14 -3.88 -539.563994 2 1 iter: 13 23:18:25 -6.34 -3.94 -539.565519 2 1 iter: 14 23:19:21 -6.66 -4.38 -539.565601 2 1 iter: 15 23:20:17 -7.06 -4.53 -539.565669 2 1 iter: 16 23:21:13 -7.07 -4.53 -539.566762 2 1 iter: 17 23:22:09 -7.62 -4.26 -539.566229 2 1 Converged after 17 iterations. Dipole moment: (-59.941097, -50.733424, -0.363762) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +415.252441 Potential: -584.276772 External: +0.000000 XC: -394.536907 Entropy (-ST): -1.858689 Local: +24.924354 -------------------------- Free energy: -540.495573 Extrapolated: -539.566229 Dipole-layer corrected work functions: 5.685984, 6.789606 eV Fermi level: -6.23779 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.31489 0.45582 0 340 -6.27411 0.39320 0 341 -6.17731 0.23548 0 342 -6.13444 0.17493 1 339 -6.28871 0.41640 1 340 -6.27146 0.38892 1 341 -6.22393 0.31027 1 342 -6.20514 0.27938 Gap: 0.048 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 0.00997 -0.34415 1 O -0.00001 0.03742 0.50210 2 O -0.45796 0.00089 -0.66431 3 O 0.45797 0.00089 -0.66430 4 O -0.00064 0.00186 -0.00758 5 O 0.00026 0.10750 0.42726 6 O -0.09088 0.00131 -0.06954 7 O 0.09075 0.00111 -0.06985 8 O -0.00059 0.00462 -0.01187 9 O -0.00046 -0.02742 -0.01996 10 O -0.00233 0.00058 0.00488 11 O 0.00606 0.00216 0.00536 12 O -0.00208 -0.02095 -0.00038 13 O -0.02043 0.00031 0.02199 14 O -0.00004 -0.00650 -0.34936 15 O 0.00017 -0.03242 0.49701 16 O -0.46026 -0.00349 -0.65199 17 O 0.46022 -0.00350 -0.65200 18 O 0.00021 0.00180 -0.00520 19 O 0.00003 -0.09900 0.38101 20 O -0.09127 0.04797 -0.03217 21 O 0.09119 0.04796 -0.03258 22 O -0.00070 0.00062 0.00667 23 O 0.00008 0.04259 -0.02808 24 O 0.00319 0.00199 -0.00452 25 O -0.00306 0.00192 -0.00447 26 O 0.00276 0.02535 -0.06553 27 O 0.05393 -0.01222 -0.01962 28 O -0.05963 -0.02009 -0.01996 29 O -0.00001 0.00007 -0.29802 30 O -0.00002 0.00035 0.65353 31 O -0.45973 0.00294 -0.65137 32 O 0.45972 0.00294 -0.65137 33 O 0.00100 0.00114 0.02766 34 O -0.00013 0.01427 0.50184 35 O -0.08613 -0.04813 -0.04321 36 O 0.08610 -0.04796 -0.04335 37 O 0.00029 -0.00872 -0.00848 38 O -0.00060 -0.00588 -0.02601 39 O 0.00502 0.00225 0.00151 40 O -0.00336 0.00184 0.00187 41 O -0.00110 -0.00338 0.00030 42 O 0.05740 0.04163 -0.02400 43 O -0.06319 0.04586 -0.03311 44 O 0.00001 0.01169 1.43939 45 O 0.00005 -0.01239 1.43768 46 O -0.00003 0.00055 1.39596 47 Ru 0.00003 0.01289 1.65074 48 Ru -0.00013 0.00151 -2.38425 49 Ru 0.00003 0.03607 0.42866 50 Ru -0.00000 -0.03254 -0.38783 51 Ru -0.00040 -0.02754 -0.00965 52 Ru -0.00205 0.00102 0.02560 53 Ru -0.00061 -0.06177 0.04440 54 Ru -0.00109 -0.01111 -0.02150 55 Ru 0.00001 -0.01213 1.64996 56 Ru -0.00002 0.06304 -2.41044 57 Ru -0.00052 -0.04841 0.44447 58 Ru 0.00002 0.04281 -0.33808 59 Ru -0.00113 0.02043 -0.00478 60 Ru -0.00069 0.03298 0.02529 61 Ru -0.00284 0.00324 -0.01187 62 Ru 0.00002 -0.00058 1.61773 63 Ru 0.00008 -0.06762 -2.40950 64 Ru 0.00002 0.00687 0.16209 65 Ru -0.00002 -0.01374 -0.30689 66 Ru 0.00033 0.00140 -0.02401 67 Ru -0.00198 0.00737 0.01019 68 O -0.00221 0.00187 -0.00308 69 O 0.00019 -0.05615 0.00542 70 O 0.02062 0.00046 0.02402 71 Ru -0.00410 0.01814 0.01800 72 Ti 0.00053 0.09094 -0.02072 73 Ti 0.00013 -0.08893 -0.03842 74 O 0.00281 -0.00101 -0.02031 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197639 -0.002776 20.165708 ( 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 -0.001160 -0.037002 23.378018 ( 0.0000, 0.0000, 0.0000) 9 O 3.197968 -0.033338 22.761363 ( 0.0000, 0.0000, 0.0000) 10 O 1.271798 1.553164 21.433910 ( 0.0000, 0.0000, 0.0000) 11 O 5.123307 1.553222 21.433646 ( 0.0000, 0.0000, 0.0000) 12 O -0.000428 0.013011 25.766227 ( 0.0000, 0.0000, 0.0000) 13 O 4.429255 1.559840 24.606250 ( 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 3.197474 3.109546 20.166254 ( 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 -0.000465 3.130700 23.357579 ( 0.0000, 0.0000, 0.0000) 23 O 3.197746 3.142722 22.753082 ( 0.0000, 0.0000, 0.0000) 24 O 1.227707 4.662621 21.409062 ( 0.0000, 0.0000, 0.0000) 25 O 5.167400 4.662526 21.408962 ( 0.0000, 0.0000, 0.0000) 26 O -0.000941 3.091942 25.884099 ( 0.0000, 0.0000, 0.0000) 27 O 4.415079 4.657616 24.712732 ( 0.0000, 0.0000, 0.0000) 28 O 1.977857 4.656597 24.708469 ( 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 3.197549 6.222623 20.196764 ( 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 -0.000584 6.233829 23.364059 ( 0.0000, 0.0000, 0.0000) 38 O 3.197795 6.215020 22.744973 ( 0.0000, 0.0000, 0.0000) 39 O 1.229291 7.781230 21.409676 ( 0.0000, 0.0000, 0.0000) 40 O 5.165767 7.781141 21.409398 ( 0.0000, 0.0000, 0.0000) 41 O -0.000120 6.192808 25.770478 ( 0.0000, 0.0000, 0.0000) 42 O 4.410610 7.746310 24.727987 ( 0.0000, 0.0000, 0.0000) 43 O 1.982998 7.748491 24.725703 ( 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 -0.000189 0.018780 21.431605 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197697 1.550687 21.434645 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196817 0.001556 24.848808 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000578 1.582764 24.680791 ( 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 -0.000071 3.094029 21.416931 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196660 3.093974 24.865523 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000809 4.615031 24.718715 ( 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 -0.000183 6.221361 21.431236 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000747 7.764273 24.702509 ( 0.0000, 0.0000, 0.0000) 68 O 3.192443 3.016401 26.561805 ( 0.0000, 0.0000, 0.0000) 69 O 3.197790 0.099634 26.548512 ( 0.0000, 0.0000, 0.0000) 70 O 1.965096 1.558595 24.605431 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.196133 6.205718 24.994720 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197576 7.727519 21.537895 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197594 4.691355 21.555537 ( 0.0000, 0.0000, 0.0000) 74 O 3.187145 6.181452 26.685145 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:24:16 -3.84 +inf -539.658719 3 1 iter: 2 23:25:12 -2.16 -2.45 -560.370597 3 1 iter: 3 23:26:08 -2.35 -1.48 -539.678225 3 1 iter: 4 23:27:04 -3.12 -2.74 -539.691835 3 1 iter: 5 23:28:00 -3.72 -2.63 -539.627519 3 1 iter: 6 23:28:57 -3.99 -2.88 -539.588073 3 1 iter: 7 23:29:53 -4.06 -3.21 -539.559567 3 1 iter: 8 23:30:49 -4.78 -3.38 -539.567870 2 1 iter: 9 23:31:45 -5.05 -4.04 -539.565987 2 1 iter: 10 23:32:41 -5.32 -4.22 -539.567121 2 1 iter: 11 23:33:37 -5.58 -4.20 -539.567746 2 1 iter: 12 23:34:33 -5.82 -4.13 -539.566580 2 1 iter: 13 23:35:29 -6.05 -4.37 -539.566191 2 1 iter: 14 23:36:26 -6.30 -4.56 -539.566845 2 1 iter: 15 23:37:21 -6.55 -4.41 -539.566081 2 1 iter: 16 23:38:17 -6.83 -4.81 -539.566099 2 1 iter: 17 23:39:14 -7.07 -4.89 -539.566295 2 1 iter: 18 23:40:10 -7.31 -4.95 -539.566146 2 1 iter: 19 23:41:06 -7.56 -4.98 -539.566087 2 1 Converged after 19 iterations. Dipole moment: (-59.931906, -50.553822, -0.362928) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +415.307110 Potential: -584.316850 External: +0.000000 XC: -394.551938 Entropy (-ST): -1.860832 Local: +24.926007 -------------------------- Free energy: -540.496503 Extrapolated: -539.566087 Dipole-layer corrected work functions: 5.686138, 6.787230 eV Fermi level: -6.23668 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.31330 0.45513 0 340 -6.27230 0.39207 0 341 -6.17597 0.23514 0 342 -6.13313 0.17467 1 339 -6.28785 0.41679 1 340 -6.27006 0.38846 1 341 -6.22299 0.31055 1 342 -6.20394 0.27924 Gap: 0.047 eV Transition (v -> c): (s=0, k=1, n=340, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 0.01021 -0.34339 1 O -0.00001 0.03731 0.50209 2 O -0.45885 0.00085 -0.66383 3 O 0.45887 0.00085 -0.66382 4 O -0.00040 0.00685 -0.00925 5 O 0.00023 0.10650 0.42757 6 O -0.09184 0.00137 -0.06854 7 O 0.09172 0.00119 -0.06886 8 O -0.00090 0.00832 -0.01001 9 O -0.00034 -0.02064 -0.01292 10 O -0.00544 0.00083 0.00731 11 O 0.00764 0.00193 0.00710 12 O -0.00209 -0.01253 0.00429 13 O -0.02095 -0.00428 0.02030 14 O -0.00004 -0.00661 -0.34846 15 O 0.00018 -0.03229 0.49692 16 O -0.46113 -0.00341 -0.65150 17 O 0.46109 -0.00342 -0.65151 18 O 0.00022 -0.00324 -0.00731 19 O 0.00001 -0.09781 0.38077 20 O -0.09168 0.04848 -0.03189 21 O 0.09160 0.04849 -0.03226 22 O -0.00083 -0.00245 0.00307 23 O 0.00007 0.03028 -0.01862 24 O -0.00898 0.00526 -0.00652 25 O 0.00890 0.00545 -0.00647 26 O 0.00241 0.02035 -0.05749 27 O 0.02728 -0.00600 -0.01607 28 O -0.03244 -0.01157 -0.01675 29 O -0.00001 0.00004 -0.29708 30 O -0.00002 0.00039 0.65154 31 O -0.46059 0.00289 -0.65090 32 O 0.46057 0.00289 -0.65089 33 O 0.00093 0.00030 0.01252 34 O -0.00012 0.01478 0.49971 35 O -0.08645 -0.04850 -0.04298 36 O 0.08643 -0.04836 -0.04311 37 O 0.00008 -0.00955 -0.01183 38 O -0.00061 -0.00499 -0.02354 39 O -0.00578 -0.00321 -0.00142 40 O 0.00697 -0.00345 -0.00093 41 O -0.00068 -0.00140 0.00003 42 O 0.03157 0.03103 -0.02154 43 O -0.03534 0.03405 -0.02870 44 O 0.00001 0.01192 1.43677 45 O 0.00005 -0.01270 1.43506 46 O -0.00002 0.00060 1.39304 47 Ru 0.00003 0.01275 1.65341 48 Ru -0.00013 0.00151 -2.38617 49 Ru -0.00001 0.03845 0.42795 50 Ru 0.00001 -0.03253 -0.38722 51 Ru -0.00072 -0.01049 -0.01267 52 Ru -0.00054 0.00014 0.01570 53 Ru -0.00101 -0.02344 0.01430 54 Ru -0.00072 -0.01457 -0.02510 55 Ru 0.00001 -0.01206 1.65263 56 Ru -0.00003 0.06319 -2.41277 57 Ru -0.00057 -0.05119 0.44280 58 Ru 0.00005 0.04384 -0.34003 59 Ru -0.00015 0.00665 -0.00515 60 Ru -0.00147 0.01165 0.00595 61 Ru -0.00230 0.02280 -0.02182 62 Ru 0.00002 -0.00050 1.62035 63 Ru 0.00008 -0.06777 -2.41201 64 Ru 0.00002 0.00733 0.18187 65 Ru -0.00004 -0.01500 -0.30895 66 Ru 0.00080 -0.00120 -0.01704 67 Ru -0.00239 -0.00727 0.00213 68 O -0.00258 0.00558 0.01059 69 O 0.00012 -0.05008 0.02475 70 O 0.02061 -0.00439 0.02108 71 Ru -0.00317 0.01489 0.01013 72 Ti 0.00048 0.06576 -0.01886 73 Ti -0.00007 -0.06399 -0.03564 74 O 0.00289 -0.00122 -0.02805 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197531 -0.001281 20.164643 ( 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 -0.001371 -0.036673 23.376095 ( 0.0000, 0.0000, 0.0000) 9 O 3.198071 -0.032125 22.761682 ( 0.0000, 0.0000, 0.0000) 10 O 1.271184 1.553382 21.431302 ( 0.0000, 0.0000, 0.0000) 11 O 5.124046 1.553210 21.431147 ( 0.0000, 0.0000, 0.0000) 12 O -0.000748 0.010573 25.766566 ( 0.0000, 0.0000, 0.0000) 13 O 4.427845 1.559452 24.610224 ( 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 3.197444 3.108308 20.165077 ( 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 -0.000516 3.130505 23.356613 ( 0.0000, 0.0000, 0.0000) 23 O 3.197761 3.142517 22.752039 ( 0.0000, 0.0000, 0.0000) 24 O 1.229409 4.663497 21.408905 ( 0.0000, 0.0000, 0.0000) 25 O 5.165727 4.663228 21.408847 ( 0.0000, 0.0000, 0.0000) 26 O -0.000494 3.093922 25.872658 ( 0.0000, 0.0000, 0.0000) 27 O 4.416587 4.659237 24.710858 ( 0.0000, 0.0000, 0.0000) 28 O 1.975397 4.656943 24.706963 ( 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 3.197636 6.223061 20.193530 ( 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 -0.000605 6.232266 23.363224 ( 0.0000, 0.0000, 0.0000) 38 O 3.197885 6.214415 22.739441 ( 0.0000, 0.0000, 0.0000) 39 O 1.231211 7.781627 21.409862 ( 0.0000, 0.0000, 0.0000) 40 O 5.164056 7.781649 21.409566 ( 0.0000, 0.0000, 0.0000) 41 O -0.000423 6.193826 25.769841 ( 0.0000, 0.0000, 0.0000) 42 O 4.412753 7.746085 24.725051 ( 0.0000, 0.0000, 0.0000) 43 O 1.980185 7.748951 24.721883 ( 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 -0.000144 0.017805 21.429630 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197707 1.551062 21.434413 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196697 -0.001947 24.853326 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000748 1.579518 24.678441 ( 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 -0.000045 3.095284 21.415477 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196478 3.096664 24.869082 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001187 4.618217 24.714949 ( 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 -0.000155 6.221762 21.430175 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001061 7.764216 24.702669 ( 0.0000, 0.0000, 0.0000) 68 O 3.192964 3.021258 26.565596 ( 0.0000, 0.0000, 0.0000) 69 O 3.197786 0.088754 26.553542 ( 0.0000, 0.0000, 0.0000) 70 O 1.966450 1.558345 24.610018 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.195723 6.206702 24.987063 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197660 7.732728 21.539018 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197692 4.687023 21.553741 ( 0.0000, 0.0000, 0.0000) 74 O 3.186629 6.184825 26.678007 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:43:13 -2.64 +inf -539.926079 3 1 iter: 2 23:44:09 -1.94 -2.39 -577.473888 35 1 iter: 3 23:45:05 -2.13 -1.39 -539.684029 4 1 iter: 4 23:46:01 -2.86 -2.62 -539.629329 3 1 iter: 5 23:46:57 -3.64 -2.79 -539.569879 3 1 iter: 6 23:47:53 -4.18 -3.35 -539.561847 2 1 iter: 7 23:48:49 -4.48 -3.19 -539.559208 2 1 iter: 8 23:49:45 -4.92 -3.17 -539.560667 2 1 iter: 9 23:50:40 -5.28 -2.99 -539.559146 2 1 iter: 10 23:51:36 -5.28 -3.01 -539.557650 2 1 iter: 11 23:52:32 -5.22 -3.21 -539.563244 3 1 iter: 12 23:53:28 -5.43 -3.58 -539.564061 2 1 iter: 13 23:54:24 -5.46 -3.79 -539.569922 2 1 iter: 14 23:55:20 -5.68 -3.55 -539.562047 2 1 iter: 15 23:56:16 -5.70 -3.71 -539.562952 2 1 iter: 16 23:57:11 -5.98 -4.01 -539.564950 2 1 iter: 17 23:58:07 -6.34 -4.26 -539.565585 2 1 iter: 18 23:59:03 -6.67 -4.04 -539.564303 2 1 iter: 19 23:59:59 -6.86 -4.43 -539.564459 2 1 iter: 20 00:00:55 -7.16 -4.55 -539.564631 2 1 iter: 21 00:01:51 -7.42 -4.61 -539.564074 2 1 Converged after 21 iterations. Dipole moment: (-59.877257, -49.940671, -0.361394) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +415.849458 Potential: -584.752580 External: +0.000000 XC: -394.656582 Entropy (-ST): -1.868016 Local: +24.929637 -------------------------- Free energy: -540.498082 Extrapolated: -539.564074 Dipole-layer corrected work functions: 5.686381, 6.782819 eV Fermi level: -6.23460 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.31063 0.45428 0 340 -6.26320 0.38068 0 341 -6.17336 0.23434 0 342 -6.13088 0.17447 1 339 -6.28595 0.41708 1 340 -6.26633 0.38577 1 341 -6.22125 0.31111 1 342 -6.20256 0.28039 Gap: 0.042 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 0.01002 -0.34287 1 O 0.00007 0.03801 0.50159 2 O -0.45934 0.00071 -0.66490 3 O 0.45936 0.00073 -0.66488 4 O 0.00049 -0.00096 0.00176 5 O 0.00048 0.09988 0.41680 6 O -0.09059 0.00150 -0.07109 7 O 0.09043 0.00140 -0.07157 8 O -0.00105 0.01198 -0.01559 9 O -0.00147 -0.02787 -0.00211 10 O -0.00887 0.00239 0.02501 11 O 0.00949 0.00568 0.02200 12 O -0.00239 0.00781 0.01730 13 O -0.01326 -0.01096 0.00840 14 O -0.00004 -0.00589 -0.34726 15 O 0.00020 -0.03269 0.49640 16 O -0.46133 -0.00336 -0.65257 17 O 0.46129 -0.00338 -0.65258 18 O 0.00075 0.00495 0.00170 19 O -0.00009 -0.08757 0.36967 20 O -0.09020 0.04627 -0.03517 21 O 0.09015 0.04636 -0.03544 22 O -0.00157 -0.01122 0.00320 23 O -0.00019 0.02277 0.01182 24 O -0.05501 0.00577 -0.01484 25 O 0.05533 0.00801 -0.01526 26 O -0.00222 0.00554 -0.00422 27 O -0.02298 -0.01262 -0.01997 28 O 0.02545 -0.00396 -0.02227 29 O 0.00002 0.00039 -0.29714 30 O -0.00006 0.00047 0.64923 31 O -0.46072 0.00292 -0.65202 32 O 0.46070 0.00292 -0.65202 33 O 0.00031 -0.00375 0.02627 34 O -0.00021 0.01714 0.49764 35 O -0.08402 -0.04567 -0.04715 36 O 0.08400 -0.04572 -0.04729 37 O -0.00005 -0.00220 -0.03708 38 O -0.00177 0.00527 -0.01623 39 O -0.05270 -0.01680 -0.01030 40 O 0.05159 -0.01850 -0.00953 41 O 0.00129 -0.00335 0.02394 42 O -0.02302 0.03831 -0.03083 43 O 0.02431 0.02759 -0.03389 44 O 0.00000 0.01377 1.44042 45 O 0.00004 -0.01483 1.43850 46 O -0.00001 0.00066 1.39741 47 Ru 0.00004 0.01243 1.65348 48 Ru -0.00015 0.00173 -2.38780 49 Ru -0.00025 0.04034 0.41705 50 Ru 0.00000 -0.03190 -0.39129 51 Ru 0.00066 0.00824 0.00106 52 Ru 0.00097 -0.00544 0.01732 53 Ru -0.00150 0.08740 -0.00459 54 Ru 0.00021 -0.02334 -0.03220 55 Ru 0.00001 -0.01184 1.65264 56 Ru -0.00001 0.06339 -2.41565 57 Ru -0.00069 -0.05458 0.42418 58 Ru -0.00001 0.04456 -0.34503 59 Ru 0.00066 -0.01081 0.00848 60 Ru -0.00189 -0.06410 -0.01329 61 Ru -0.00293 0.04498 -0.03225 62 Ru 0.00002 -0.00028 1.62072 63 Ru 0.00008 -0.06817 -2.41532 64 Ru 0.00014 0.00955 0.20876 65 Ru -0.00017 -0.01758 -0.31586 66 Ru 0.00135 -0.00192 -0.01216 67 Ru -0.00353 -0.00145 -0.03157 68 O -0.00340 0.00031 -0.00010 69 O 0.00059 0.01254 -0.03675 70 O 0.00727 -0.01412 -0.00025 71 Ru -0.00365 -0.00219 0.02443 72 Ti -0.00007 0.00891 -0.03799 73 Ti -0.00122 -0.02103 -0.05121 74 O 0.00653 -0.01211 -0.01777 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197545 -0.001477 20.164742 ( 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 -0.001363 -0.036492 23.376063 ( 0.0000, 0.0000, 0.0000) 9 O 3.198033 -0.032826 22.761384 ( 0.0000, 0.0000, 0.0000) 10 O 1.271072 1.553402 21.432017 ( 0.0000, 0.0000, 0.0000) 11 O 5.124177 1.553313 21.431808 ( 0.0000, 0.0000, 0.0000) 12 O -0.000755 0.010840 25.766771 ( 0.0000, 0.0000, 0.0000) 13 O 4.427676 1.559340 24.609978 ( 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 3.197458 3.108559 20.165227 ( 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 -0.000535 3.130354 23.356841 ( 0.0000, 0.0000, 0.0000) 23 O 3.197759 3.143108 22.752045 ( 0.0000, 0.0000, 0.0000) 24 O 1.228514 4.663485 21.408725 ( 0.0000, 0.0000, 0.0000) 25 O 5.166623 4.663268 21.408653 ( 0.0000, 0.0000, 0.0000) 26 O -0.000560 3.093936 25.873480 ( 0.0000, 0.0000, 0.0000) 27 O 4.416528 4.658701 24.710680 ( 0.0000, 0.0000, 0.0000) 28 O 1.975561 4.656625 24.706703 ( 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 3.197638 6.222967 20.194737 ( 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 -0.000600 6.232360 23.362791 ( 0.0000, 0.0000, 0.0000) 38 O 3.197848 6.214509 22.739701 ( 0.0000, 0.0000, 0.0000) 39 O 1.230333 7.781369 21.409741 ( 0.0000, 0.0000, 0.0000) 40 O 5.164904 7.781353 21.409456 ( 0.0000, 0.0000, 0.0000) 41 O -0.000373 6.193639 25.770174 ( 0.0000, 0.0000, 0.0000) 42 O 4.412659 7.747039 24.724814 ( 0.0000, 0.0000, 0.0000) 43 O 1.980342 7.749714 24.721651 ( 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 -0.000147 0.017841 21.429772 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197708 1.550943 21.434896 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196686 -0.000901 24.852922 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000732 1.579521 24.678103 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000043 3.095139 21.415721 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196467 3.095774 24.868598 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001194 4.618445 24.714878 ( 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 -0.000136 6.221684 21.429943 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001084 7.764243 24.702328 ( 0.0000, 0.0000, 0.0000) 68 O 3.192832 3.020702 26.565202 ( 0.0000, 0.0000, 0.0000) 69 O 3.197794 0.089788 26.552662 ( 0.0000, 0.0000, 0.0000) 70 O 1.966553 1.558173 24.609598 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.195702 6.206735 24.988451 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197652 7.732860 21.538240 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197664 4.686631 21.553039 ( 0.0000, 0.0000, 0.0000) 74 O 3.186786 6.184195 26.678543 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:03:59 -3.79 +inf -540.015716 3 1 iter: 2 00:04:55 -1.91 -2.33 -585.153937 30 1 iter: 3 00:05:51 -2.12 -1.36 -539.718385 36 1 iter: 4 00:06:47 -2.92 -2.56 -539.626634 3 1 iter: 5 00:07:43 -3.62 -2.86 -539.577243 3 1 iter: 6 00:08:39 -4.11 -3.23 -539.564213 2 1 iter: 7 00:09:34 -4.36 -3.16 -539.558326 2 1 iter: 8 00:10:30 -4.78 -3.06 -539.577186 2 1 iter: 9 00:11:26 -5.25 -2.75 -539.575402 2 1 iter: 10 00:12:22 -5.59 -2.73 -539.570406 2 1 iter: 11 00:13:18 -5.68 -2.78 -539.567419 2 1 iter: 12 00:14:14 -5.03 -2.80 -539.561028 2 1 iter: 13 00:15:10 -5.07 -3.35 -539.565497 3 1 iter: 14 00:16:06 -5.69 -3.03 -539.561497 2 1 iter: 15 00:17:02 -5.70 -3.16 -539.562215 2 1 iter: 16 00:17:58 -5.69 -3.29 -539.564084 2 1 iter: 17 00:18:54 -6.08 -3.44 -539.561839 2 1 iter: 18 00:19:50 -5.55 -3.35 -539.569180 2 1 iter: 19 00:20:46 -5.47 -3.62 -539.562193 2 1 iter: 20 00:21:42 -5.98 -3.51 -539.561707 2 1 iter: 21 00:22:38 -6.09 -3.63 -539.566384 2 1 iter: 22 00:23:34 -6.35 -3.92 -539.564376 2 1 iter: 23 00:24:30 -6.63 -3.99 -539.564941 2 1 iter: 24 00:25:26 -6.65 -4.05 -539.566121 2 1 iter: 25 00:26:21 -6.93 -4.02 -539.565067 2 1 iter: 26 00:27:17 -7.08 -4.19 -539.564896 2 1 iter: 27 00:28:14 -7.14 -4.27 -539.566032 2 1 iter: 28 00:29:09 -7.10 -4.21 -539.565329 2 1 iter: 29 00:30:05 -7.28 -4.40 -539.565499 2 1 iter: 30 00:31:01 -7.47 -4.49 -539.565782 2 1 Converged after 30 iterations. Dipole moment: (-59.875175, -50.006399, -0.361950) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +415.726634 Potential: -584.637424 External: +0.000000 XC: -394.652402 Entropy (-ST): -1.865771 Local: +24.930296 -------------------------- Free energy: -540.498668 Extrapolated: -539.565782 Dipole-layer corrected work functions: 5.685522, 6.783647 eV Fermi level: -6.23458 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.31165 0.45578 0 340 -6.26287 0.38017 0 341 -6.17363 0.23478 0 342 -6.13139 0.17514 1 339 -6.28534 0.41616 1 340 -6.26656 0.38618 1 341 -6.22067 0.31018 1 342 -6.20309 0.28126 Gap: 0.042 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.01002 -0.34702 1 O 0.00006 0.03754 0.50093 2 O -0.45842 0.00077 -0.66858 3 O 0.45845 0.00078 -0.66856 4 O 0.00031 -0.00383 -0.00218 5 O 0.00045 0.10124 0.41669 6 O -0.09079 0.00150 -0.07674 7 O 0.09065 0.00139 -0.07715 8 O -0.00122 0.01451 -0.01584 9 O -0.00088 -0.02230 -0.01262 10 O 0.00382 0.00162 0.01224 11 O -0.00343 0.00386 0.01012 12 O -0.00242 0.00032 0.00593 13 O -0.00133 -0.00763 0.00053 14 O -0.00004 -0.00614 -0.35136 15 O 0.00019 -0.03214 0.49573 16 O -0.46060 -0.00329 -0.65641 17 O 0.46056 -0.00331 -0.65641 18 O 0.00059 0.00807 -0.00190 19 O -0.00003 -0.08985 0.36881 20 O -0.09170 0.04697 -0.03864 21 O 0.09166 0.04705 -0.03890 22 O -0.00132 -0.00881 -0.00466 23 O -0.00010 0.01470 0.00011 24 O -0.03310 0.00477 -0.01930 25 O 0.03329 0.00623 -0.01960 26 O -0.00157 0.01127 -0.02149 27 O -0.01847 -0.00693 -0.02237 28 O 0.01837 -0.00060 -0.02242 29 O 0.00001 0.00054 -0.30135 30 O -0.00006 0.00039 0.64767 31 O -0.45997 0.00280 -0.65587 32 O 0.45994 0.00280 -0.65587 33 O 0.00024 -0.00367 -0.01522 34 O -0.00015 0.01690 0.49240 35 O -0.08559 -0.04643 -0.05029 36 O 0.08558 -0.04643 -0.05041 37 O -0.00015 -0.01024 -0.02760 38 O -0.00139 0.00415 -0.02330 39 O -0.03027 -0.01074 -0.01797 40 O 0.02954 -0.01170 -0.01737 41 O 0.00055 0.00323 0.01164 42 O -0.01943 0.02445 -0.03012 43 O 0.02005 0.01562 -0.03286 44 O 0.00000 0.01320 1.44141 45 O 0.00004 -0.01414 1.43954 46 O -0.00001 0.00052 1.39853 47 Ru 0.00003 0.01234 1.64822 48 Ru -0.00015 0.00171 -2.38542 49 Ru -0.00026 0.03941 0.41504 50 Ru -0.00002 -0.03138 -0.39400 51 Ru 0.00012 0.01070 -0.00729 52 Ru 0.00074 -0.00347 0.00399 53 Ru -0.00118 0.05175 -0.00346 54 Ru -0.00071 -0.01222 -0.01008 55 Ru 0.00001 -0.01163 1.64740 56 Ru -0.00001 0.06367 -2.41241 57 Ru -0.00065 -0.05284 0.42230 58 Ru -0.00004 0.04395 -0.34728 59 Ru 0.00041 -0.01306 0.00131 60 Ru -0.00247 -0.03597 0.00568 61 Ru -0.00142 0.02727 -0.01343 62 Ru 0.00002 -0.00041 1.61563 63 Ru 0.00008 -0.06845 -2.41195 64 Ru 0.00018 0.00889 0.21463 65 Ru -0.00018 -0.01718 -0.31836 66 Ru 0.00104 -0.00448 -0.01611 67 Ru -0.00284 0.00280 -0.01329 68 O -0.00381 0.00221 -0.00416 69 O 0.00034 0.00682 -0.01484 70 O -0.00326 -0.00992 -0.00646 71 Ru -0.00012 0.00080 -0.00661 72 Ti -0.00003 0.00324 -0.02559 73 Ti -0.00059 -0.01384 -0.04016 74 O 0.00606 -0.00813 -0.00369 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197534 -0.001304 20.164407 ( 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 -0.001410 -0.035829 23.375168 ( 0.0000, 0.0000, 0.0000) 9 O 3.197970 -0.033859 22.760778 ( 0.0000, 0.0000, 0.0000) 10 O 1.270805 1.553424 21.432359 ( 0.0000, 0.0000, 0.0000) 11 O 5.124488 1.553436 21.432092 ( 0.0000, 0.0000, 0.0000) 12 O -0.000932 0.010666 25.767330 ( 0.0000, 0.0000, 0.0000) 13 O 4.427114 1.558989 24.610709 ( 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 3.197478 3.108606 20.164934 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000588 3.129967 23.356686 ( 0.0000, 0.0000, 0.0000) 23 O 3.197728 3.144097 22.751648 ( 0.0000, 0.0000, 0.0000) 24 O 1.227025 4.663843 21.407855 ( 0.0000, 0.0000, 0.0000) 25 O 5.168126 4.663681 21.407774 ( 0.0000, 0.0000, 0.0000) 26 O -0.000561 3.094685 25.871522 ( 0.0000, 0.0000, 0.0000) 27 O 4.416445 4.658370 24.709475 ( 0.0000, 0.0000, 0.0000) 28 O 1.975533 4.656396 24.705566 ( 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 3.197678 6.222822 20.194008 ( 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 -0.000587 6.231833 23.361532 ( 0.0000, 0.0000, 0.0000) 38 O 3.197809 6.214592 22.736074 ( 0.0000, 0.0000, 0.0000) 39 O 1.229009 7.780834 21.409076 ( 0.0000, 0.0000, 0.0000) 40 O 5.166238 7.780778 21.408825 ( 0.0000, 0.0000, 0.0000) 41 O -0.000414 6.193695 25.770778 ( 0.0000, 0.0000, 0.0000) 42 O 4.412632 7.748782 24.723090 ( 0.0000, 0.0000, 0.0000) 43 O 1.980282 7.751152 24.719641 ( 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 -0.000142 0.017759 21.429182 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197704 1.550825 21.435794 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196621 0.000673 24.853804 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000764 1.578608 24.677008 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000038 3.095018 21.415550 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196355 3.094660 24.869237 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001331 4.619975 24.713729 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000078 6.221560 21.429101 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001266 7.764438 24.701778 ( 0.0000, 0.0000, 0.0000) 68 O 3.192675 3.020577 26.565512 ( 0.0000, 0.0000, 0.0000) 69 O 3.197807 0.088993 26.552503 ( 0.0000, 0.0000, 0.0000) 70 O 1.966917 1.557727 24.610113 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.195573 6.207113 24.988593 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197665 7.735131 21.536111 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197641 4.684205 21.549560 ( 0.0000, 0.0000, 0.0000) 74 O 3.187068 6.183825 26.677395 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:33:09 -3.23 +inf -540.568981 3 1 iter: 2 00:34:06 -1.19 -2.02 -670.217419 36 1 iter: 3 00:35:02 -1.59 -1.12 -543.242482 37 1 iter: 4 00:35:58 -1.95 -1.94 -540.088777 3 1 iter: 5 00:36:54 -2.42 -2.35 -539.991776 3 1 iter: 6 00:37:50 -2.73 -2.36 -539.693452 3 1 iter: 7 00:38:46 -2.74 -2.70 -539.610482 3 1 iter: 8 00:39:42 -3.34 -2.54 -539.566350 3 1 iter: 9 00:40:38 -3.65 -3.51 -539.576898 2 1 iter: 10 00:41:34 -3.86 -3.50 -539.563517 2 1 iter: 11 00:42:30 -4.12 -3.44 -539.567374 2 1 iter: 12 00:43:26 -4.37 -3.79 -539.569239 2 1 iter: 13 00:44:22 -4.69 -3.74 -539.568880 2 1 iter: 14 00:45:19 -4.75 -3.77 -539.567878 2 1 iter: 15 00:46:15 -5.03 -3.81 -539.565317 2 1 iter: 16 00:47:11 -5.41 -4.12 -539.568693 2 1 iter: 17 00:48:07 -5.54 -3.81 -539.565610 2 1 iter: 18 00:49:05 -5.84 -4.29 -539.564965 2 1 iter: 19 00:50:04 -6.10 -4.56 -539.565403 2 1 iter: 20 00:51:01 -6.35 -4.57 -539.565219 2 1 iter: 21 00:51:57 -6.54 -4.63 -539.564804 2 1 iter: 22 00:52:53 -6.83 -4.59 -539.565196 2 1 iter: 23 00:53:49 -7.01 -4.73 -539.565037 2 1 iter: 24 00:54:45 -7.19 -4.88 -539.564892 2 1 iter: 25 00:55:41 -7.41 -4.74 -539.565221 2 1 Converged after 25 iterations. Dipole moment: (-59.846616, -50.026884, -0.360003) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +416.176525 Potential: -585.024455 External: +0.000000 XC: -394.711133 Entropy (-ST): -1.868158 Local: +24.927920 -------------------------- Free energy: -540.499300 Extrapolated: -539.565221 Dipole-layer corrected work functions: 5.686159, 6.778377 eV Fermi level: -6.23227 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.30854 0.45463 0 340 -6.25996 0.37920 0 341 -6.17145 0.23499 0 342 -6.12848 0.17438 1 339 -6.28288 0.41593 1 340 -6.26416 0.38604 1 341 -6.21857 0.31053 1 342 -6.20068 0.28111 Gap: 0.041 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.00989 -0.34208 1 O 0.00006 0.03783 0.50308 2 O -0.45857 0.00071 -0.66516 3 O 0.45859 0.00072 -0.66514 4 O 0.00055 -0.00525 0.00980 5 O 0.00041 0.10284 0.41446 6 O -0.09079 0.00181 -0.06915 7 O 0.09065 0.00171 -0.06951 8 O -0.00124 0.00919 -0.00392 9 O -0.00000 -0.00557 -0.00325 10 O 0.01830 0.00194 0.01844 11 O -0.01896 0.00292 0.01697 12 O -0.00174 -0.00297 -0.00433 13 O 0.00738 -0.00241 -0.00364 14 O -0.00003 -0.00601 -0.34634 15 O 0.00018 -0.03213 0.49764 16 O -0.46046 -0.00323 -0.65298 17 O 0.46042 -0.00325 -0.65298 18 O 0.00042 0.00775 0.00995 19 O 0.00009 -0.09209 0.36690 20 O -0.09079 0.04671 -0.03234 21 O 0.09076 0.04682 -0.03252 22 O -0.00089 -0.00712 0.00370 23 O -0.00002 -0.00565 0.01411 24 O -0.00153 -0.00305 -0.00087 25 O 0.00211 -0.00189 -0.00112 26 O -0.00191 0.00848 -0.04082 27 O -0.02456 -0.00100 -0.00812 28 O 0.02299 0.00749 -0.00463 29 O 0.00001 0.00033 -0.29649 30 O -0.00008 0.00046 0.64669 31 O -0.45977 0.00276 -0.65243 32 O 0.45974 0.00275 -0.65243 33 O -0.00037 -0.00554 -0.02554 34 O 0.00004 0.01684 0.48264 35 O -0.08450 -0.04631 -0.04385 36 O 0.08449 -0.04634 -0.04390 37 O -0.00082 -0.00691 -0.00172 38 O -0.00087 0.00582 -0.01215 39 O -0.00285 -0.00274 -0.00590 40 O 0.00197 -0.00316 -0.00554 41 O 0.00032 0.01597 -0.00189 42 O -0.02022 -0.00318 -0.01287 43 O 0.02022 -0.00977 -0.01845 44 O 0.00000 0.01375 1.43746 45 O 0.00005 -0.01461 1.43565 46 O -0.00001 0.00038 1.39402 47 Ru 0.00003 0.01233 1.65128 48 Ru -0.00015 0.00165 -2.38771 49 Ru -0.00027 0.04246 0.40599 50 Ru -0.00005 -0.03020 -0.39143 51 Ru -0.00008 0.01563 -0.00385 52 Ru 0.00115 0.00090 0.00334 53 Ru -0.00140 0.00693 -0.04827 54 Ru -0.00246 -0.00135 0.00834 55 Ru 0.00002 -0.01161 1.65051 56 Ru -0.00001 0.06369 -2.41477 57 Ru -0.00059 -0.05582 0.40996 58 Ru -0.00012 0.04299 -0.34604 59 Ru 0.00039 -0.01543 0.00565 60 Ru -0.00191 0.00981 -0.01820 61 Ru 0.00045 0.01100 -0.00552 62 Ru 0.00002 -0.00039 1.61859 63 Ru 0.00009 -0.06852 -2.41444 64 Ru 0.00023 0.00897 0.22025 65 Ru -0.00023 -0.01713 -0.31827 66 Ru 0.00003 -0.00215 -0.00772 67 Ru -0.00050 0.00295 -0.00705 68 O -0.00443 0.00516 0.01394 69 O -0.00065 0.00901 0.03364 70 O -0.01171 -0.00446 -0.00950 71 Ru 0.00290 0.00526 -0.09649 72 Ti 0.00012 -0.02880 -0.00911 73 Ti 0.00016 0.01349 -0.01679 74 O 0.00559 -0.00224 0.04629 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197534 -0.001249 20.164450 ( 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 -0.001475 -0.035503 23.374613 ( 0.0000, 0.0000, 0.0000) 9 O 3.197971 -0.034183 22.760698 ( 0.0000, 0.0000, 0.0000) 10 O 1.271015 1.553513 21.432549 ( 0.0000, 0.0000, 0.0000) 11 O 5.124300 1.553551 21.432244 ( 0.0000, 0.0000, 0.0000) 12 O -0.001031 0.010288 25.767428 ( 0.0000, 0.0000, 0.0000) 13 O 4.426938 1.558795 24.611280 ( 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 3.197491 3.108677 20.164956 ( 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 -0.000630 3.129720 23.356632 ( 0.0000, 0.0000, 0.0000) 23 O 3.197732 3.144343 22.751831 ( 0.0000, 0.0000, 0.0000) 24 O 1.226674 4.663963 21.407608 ( 0.0000, 0.0000, 0.0000) 25 O 5.168495 4.663819 21.407525 ( 0.0000, 0.0000, 0.0000) 26 O -0.000554 3.095218 25.869140 ( 0.0000, 0.0000, 0.0000) 27 O 4.416089 4.658440 24.708791 ( 0.0000, 0.0000, 0.0000) 28 O 1.975756 4.656517 24.704966 ( 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 3.197686 6.222752 20.193386 ( 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 -0.000605 6.231446 23.360938 ( 0.0000, 0.0000, 0.0000) 38 O 3.197783 6.214662 22.735143 ( 0.0000, 0.0000, 0.0000) 39 O 1.228690 7.780688 21.408845 ( 0.0000, 0.0000, 0.0000) 40 O 5.166561 7.780621 21.408606 ( 0.0000, 0.0000, 0.0000) 41 O -0.000435 6.194066 25.770941 ( 0.0000, 0.0000, 0.0000) 42 O 4.412417 7.749126 24.722075 ( 0.0000, 0.0000, 0.0000) 43 O 1.980410 7.751356 24.718370 ( 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 -0.000128 0.017926 21.428875 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197729 1.550834 21.435965 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196566 0.001129 24.853798 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000831 1.577891 24.676539 ( 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 -0.000027 3.094846 21.415542 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196276 3.094552 24.869481 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001412 4.621013 24.712841 ( 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 -0.000061 6.221563 21.428614 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001357 7.764550 24.701382 ( 0.0000, 0.0000, 0.0000) 68 O 3.192638 3.021391 26.566082 ( 0.0000, 0.0000, 0.0000) 69 O 3.197805 0.087734 26.553116 ( 0.0000, 0.0000, 0.0000) 70 O 1.966943 1.557485 24.610572 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.195521 6.207265 24.986835 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197678 7.735520 21.535769 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197645 4.683522 21.548544 ( 0.0000, 0.0000, 0.0000) 74 O 3.187169 6.184203 26.676345 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:57:49 -4.09 +inf -539.562651 2 1 iter: 2 00:58:45 -4.74 -3.65 -539.571581 3 1 iter: 3 00:59:41 -5.16 -3.34 -539.579665 3 1 iter: 4 01:00:37 -5.41 -3.24 -539.560983 2 1 iter: 5 01:01:34 -6.02 -3.68 -539.567568 2 1 iter: 6 01:02:29 -6.55 -3.91 -539.565777 2 1 iter: 7 01:03:26 -6.71 -4.27 -539.565261 2 1 iter: 8 01:04:21 -7.21 -4.49 -539.565344 2 1 iter: 9 01:05:17 -7.02 -4.50 -539.564655 2 1 iter: 10 01:06:13 -7.07 -4.47 -539.565657 2 1 iter: 11 01:07:09 -7.31 -4.35 -539.565269 2 1 iter: 12 01:08:05 -7.65 -4.69 -539.564870 2 1 Converged after 12 iterations. Dipole moment: (-59.825330, -49.988848, -0.360494) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +416.282825 Potential: -585.117138 External: +0.000000 XC: -394.724829 Entropy (-ST): -1.869595 Local: +24.929070 -------------------------- Free energy: -540.499668 Extrapolated: -539.564870 Dipole-layer corrected work functions: 5.686237, 6.779943 eV Fermi level: -6.23309 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.30921 0.45440 0 340 -6.25954 0.37716 0 341 -6.17223 0.23492 0 342 -6.12910 0.17411 1 339 -6.28352 0.41564 1 340 -6.26477 0.38569 1 341 -6.21934 0.31045 1 342 -6.20157 0.28123 Gap: 0.040 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 0.00948 -0.34315 1 O 0.00007 0.03788 0.50252 2 O -0.45892 0.00065 -0.66437 3 O 0.45895 0.00067 -0.66435 4 O 0.00062 -0.00706 0.00849 5 O 0.00045 0.10499 0.41258 6 O -0.09135 0.00194 -0.06897 7 O 0.09120 0.00187 -0.06928 8 O -0.00114 0.01107 -0.00474 9 O 0.00018 -0.00243 -0.01103 10 O 0.01880 0.00260 0.01508 11 O -0.01927 0.00336 0.01382 12 O -0.00133 -0.00448 -0.00530 13 O 0.00593 -0.00117 -0.00407 14 O -0.00003 -0.00570 -0.34736 15 O 0.00018 -0.03209 0.49710 16 O -0.46080 -0.00324 -0.65224 17 O 0.46077 -0.00325 -0.65224 18 O 0.00033 0.01039 0.00989 19 O 0.00020 -0.09390 0.36533 20 O -0.09059 0.04626 -0.03456 21 O 0.09056 0.04636 -0.03469 22 O -0.00069 -0.00772 0.00157 23 O -0.00023 -0.00793 0.00943 24 O 0.00599 -0.00459 0.00115 25 O -0.00539 -0.00344 0.00088 26 O -0.00229 0.00587 -0.04733 27 O -0.01338 0.00065 -0.00771 28 O 0.01198 0.00937 -0.00309 29 O 0.00001 0.00046 -0.29722 30 O -0.00008 0.00055 0.64506 31 O -0.46007 0.00280 -0.65171 32 O 0.46004 0.00280 -0.65170 33 O -0.00043 -0.00657 -0.02105 34 O 0.00011 0.01690 0.47753 35 O -0.08446 -0.04586 -0.04554 36 O 0.08445 -0.04591 -0.04556 37 O -0.00133 -0.00918 0.00095 38 O -0.00052 0.00400 -0.01805 39 O 0.00255 -0.00127 -0.00537 40 O -0.00350 -0.00158 -0.00509 41 O 0.00012 0.01808 -0.00702 42 O -0.00881 -0.00519 -0.01441 43 O 0.00985 -0.00891 -0.02230 44 O 0.00000 0.01415 1.43853 45 O 0.00005 -0.01501 1.43679 46 O -0.00001 0.00034 1.39532 47 Ru 0.00003 0.01228 1.65130 48 Ru -0.00015 0.00155 -2.38834 49 Ru -0.00028 0.04309 0.40453 50 Ru -0.00007 -0.02965 -0.39272 51 Ru -0.00033 0.01433 -0.00443 52 Ru 0.00066 0.00115 0.00434 53 Ru -0.00203 -0.00423 -0.02522 54 Ru -0.00239 -0.00083 0.00535 55 Ru 0.00002 -0.01159 1.65057 56 Ru -0.00001 0.06375 -2.41509 57 Ru -0.00060 -0.05671 0.40534 58 Ru -0.00014 0.04222 -0.34859 59 Ru 0.00040 -0.01504 0.00484 60 Ru -0.00214 0.01368 -0.01177 61 Ru 0.00103 0.01014 -0.00628 62 Ru 0.00002 -0.00032 1.61864 63 Ru 0.00009 -0.06850 -2.41496 64 Ru 0.00023 0.00912 0.21526 65 Ru -0.00027 -0.01693 -0.32147 66 Ru -0.00018 -0.00187 -0.00495 67 Ru 0.00046 0.00048 -0.01116 68 O -0.00474 0.00430 0.00312 69 O -0.00151 0.00785 0.00827 70 O -0.01103 -0.00345 -0.00977 71 Ru 0.00311 0.00754 -0.05867 72 Ti 0.00017 -0.03156 -0.01257 73 Ti 0.00029 0.01382 -0.01660 74 O 0.00605 -0.00069 0.01918 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197515 -0.000489 20.164640 ( 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 -0.002197 -0.031771 23.368333 ( 0.0000, 0.0000, 0.0000) 9 O 3.198013 -0.036658 22.759240 ( 0.0000, 0.0000, 0.0000) 10 O 1.272899 1.554651 21.433823 ( 0.0000, 0.0000, 0.0000) 11 O 5.122695 1.554868 21.433093 ( 0.0000, 0.0000, 0.0000) 12 O -0.002116 0.005811 25.768671 ( 0.0000, 0.0000, 0.0000) 13 O 4.424638 1.556703 24.618093 ( 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 3.197605 3.109397 20.165044 ( 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 -0.001066 3.126847 23.355702 ( 0.0000, 0.0000, 0.0000) 23 O 3.197747 3.146117 22.753240 ( 0.0000, 0.0000, 0.0000) 24 O 1.223971 4.665264 21.405359 ( 0.0000, 0.0000, 0.0000) 25 O 5.171402 4.665281 21.405251 ( 0.0000, 0.0000, 0.0000) 26 O -0.000449 3.100856 25.840782 ( 0.0000, 0.0000, 0.0000) 27 O 4.413348 4.659510 24.701282 ( 0.0000, 0.0000, 0.0000) 28 O 1.976908 4.657926 24.698506 ( 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 3.197784 6.222020 20.186962 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000851 6.226891 23.354739 ( 0.0000, 0.0000, 0.0000) 38 O 3.197571 6.215144 22.723326 ( 0.0000, 0.0000, 0.0000) 39 O 1.226149 7.779350 21.406650 ( 0.0000, 0.0000, 0.0000) 40 O 5.169163 7.779194 21.406522 ( 0.0000, 0.0000, 0.0000) 41 O -0.000742 6.198485 25.771949 ( 0.0000, 0.0000, 0.0000) 42 O 4.411392 7.752637 24.710539 ( 0.0000, 0.0000, 0.0000) 43 O 1.980471 7.753790 24.703728 ( 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 0.000023 0.019422 21.425136 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197969 1.551010 21.437981 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195898 0.004593 24.856341 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001568 1.569536 24.670605 ( 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 0.000118 3.093352 21.415127 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195385 3.094043 24.873186 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002289 4.632679 24.702394 ( 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 0.000104 6.221732 21.423614 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002300 7.765531 24.696669 ( 0.0000, 0.0000, 0.0000) 68 O 3.192369 3.031346 26.572454 ( 0.0000, 0.0000, 0.0000) 69 O 3.197694 0.071888 26.558868 ( 0.0000, 0.0000, 0.0000) 70 O 1.967570 1.554870 24.616337 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.194918 6.209402 24.968292 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197832 7.739954 21.532080 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197719 4.675874 21.537571 ( 0.0000, 0.0000, 0.0000) 74 O 3.188071 6.188980 26.662354 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:10:12 -2.02 +inf -540.699946 3 1 iter: 2 01:11:09 -1.39 -2.13 -627.218681 36 1 iter: 3 01:12:05 -1.65 -1.25 -539.950827 37 1 iter: 4 01:13:01 -2.45 -2.35 -539.724072 3 1 iter: 5 01:13:57 -3.23 -2.52 -539.573081 3 1 iter: 6 01:14:53 -3.66 -2.82 -539.565948 3 1 iter: 7 01:15:49 -3.72 -2.87 -539.568645 2 1 iter: 8 01:16:45 -4.33 -3.17 -539.558459 2 1 iter: 9 01:17:41 -4.52 -3.32 -539.562830 2 1 iter: 10 01:18:37 -4.90 -3.45 -539.553112 2 1 iter: 11 01:19:33 -4.70 -3.24 -539.593414 2 1 iter: 12 01:20:29 -4.96 -2.97 -539.558448 2 1 iter: 13 01:21:25 -5.21 -3.51 -539.553106 2 1 iter: 14 01:22:21 -5.37 -3.42 -539.562818 2 1 iter: 15 01:23:17 -5.46 -3.67 -539.557470 2 1 iter: 16 01:24:14 -5.77 -3.95 -539.558359 2 1 iter: 17 01:25:09 -5.99 -4.09 -539.562695 2 1 iter: 18 01:26:06 -6.50 -3.68 -539.559966 2 1 iter: 19 01:27:02 -6.76 -4.07 -539.559037 2 1 iter: 20 01:27:58 -6.61 -4.16 -539.559553 2 1 iter: 21 01:28:54 -6.86 -4.28 -539.559839 2 1 iter: 22 01:29:50 -6.78 -4.09 -539.558939 2 1 iter: 23 01:30:46 -6.86 -4.49 -539.559452 2 1 iter: 24 01:31:41 -6.93 -4.54 -539.559039 2 1 iter: 25 01:32:37 -7.63 -4.85 -539.558799 2 1 Converged after 25 iterations. Dipole moment: (-59.590838, -49.396030, -0.362766) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.441539 Potential: -586.049315 External: +0.000000 XC: -394.949515 Entropy (-ST): -1.880463 Local: +24.938723 -------------------------- Free energy: -540.499031 Extrapolated: -539.558799 Dipole-layer corrected work functions: 5.686024, 6.786625 eV Fermi level: -6.23632 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.31209 0.45390 0 340 -6.24557 0.34873 0 341 -6.17568 0.23525 0 342 -6.13232 0.17410 1 339 -6.28519 0.41320 1 340 -6.26585 0.38219 1 341 -6.21894 0.30444 1 342 -6.20643 0.28388 Gap: 0.027 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.00784 -0.34239 1 O 0.00011 0.03780 0.50500 2 O -0.45958 0.00042 -0.66417 3 O 0.45961 0.00044 -0.66417 4 O 0.00124 -0.01669 -0.00078 5 O 0.00106 0.11237 0.39033 6 O -0.09158 0.00317 -0.06792 7 O 0.09149 0.00314 -0.06811 8 O 0.00227 0.00899 -0.00131 9 O 0.00166 0.02487 -0.02277 10 O 0.01980 0.00123 -0.00518 11 O -0.02118 0.00064 -0.00276 12 O -0.00330 0.00050 -0.00198 13 O -0.00417 0.01482 0.00807 14 O -0.00004 -0.00365 -0.34493 15 O 0.00014 -0.03081 0.49860 16 O -0.46133 -0.00292 -0.65261 17 O 0.46130 -0.00292 -0.65261 18 O 0.00003 0.02401 0.00819 19 O 0.00076 -0.09686 0.35004 20 O -0.09110 0.04227 -0.03567 21 O 0.09122 0.04236 -0.03554 22 O 0.00135 -0.00560 0.02283 23 O -0.00107 -0.03255 -0.00305 24 O 0.05908 -0.02712 0.02310 25 O -0.05911 -0.02758 0.02270 26 O -0.00320 -0.03563 -0.04107 27 O 0.03738 0.01675 0.01559 28 O -0.03589 0.01937 0.01383 29 O 0.00005 0.00076 -0.29671 30 O -0.00011 0.00076 0.63580 31 O -0.46022 0.00251 -0.65210 32 O 0.46015 0.00248 -0.65209 33 O -0.00111 -0.01248 0.03207 34 O 0.00046 0.01812 0.43717 35 O -0.08352 -0.04240 -0.04597 36 O 0.08357 -0.04240 -0.04578 37 O -0.00085 -0.01652 0.02357 38 O 0.00098 -0.00358 0.05279 39 O 0.04774 0.02159 0.00635 40 O -0.04872 0.02205 0.00464 41 O -0.00155 0.03757 -0.02400 42 O 0.04133 -0.01679 -0.01561 43 O -0.02918 -0.00899 0.03529 44 O 0.00000 0.01637 1.43646 45 O 0.00005 -0.01666 1.43526 46 O -0.00002 -0.00083 1.39370 47 Ru 0.00005 0.01131 1.65062 48 Ru -0.00016 0.00127 -2.38934 49 Ru -0.00039 0.04558 0.38735 50 Ru -0.00054 -0.02242 -0.40562 51 Ru -0.00191 -0.00247 -0.00390 52 Ru -0.00147 0.00230 0.03242 53 Ru 0.00040 -0.09387 0.06922 54 Ru -0.00676 0.00485 0.02902 55 Ru 0.00006 -0.01055 1.65034 56 Ru 0.00002 0.06519 -2.41634 57 Ru -0.00033 -0.05568 0.35572 58 Ru -0.00061 0.03344 -0.35608 59 Ru -0.00080 0.00295 0.01180 60 Ru -0.00156 0.07289 0.03647 61 Ru 0.00402 -0.00432 0.02118 62 Ru 0.00004 -0.00004 1.61817 63 Ru 0.00014 -0.06970 -2.41734 64 Ru 0.00044 0.00702 0.20411 65 Ru -0.00070 -0.01576 -0.33746 66 Ru -0.00118 -0.01285 0.00028 67 Ru 0.00356 0.00027 0.00765 68 O 0.00046 0.01871 -0.07960 69 O -0.00504 -0.03152 -0.11086 70 O -0.00725 0.01332 -0.00205 71 Ru 0.00583 0.00269 0.17268 72 Ti -0.00041 -0.03886 -0.00826 73 Ti 0.00125 -0.00686 -0.00986 74 O 0.00406 0.01070 -0.12606 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197537 -0.001041 20.164729 ( 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 -0.001915 -0.033279 23.370910 ( 0.0000, 0.0000, 0.0000) 9 O 3.198034 -0.035272 22.759756 ( 0.0000, 0.0000, 0.0000) 10 O 1.272353 1.554314 21.433324 ( 0.0000, 0.0000, 0.0000) 11 O 5.123138 1.554430 21.432740 ( 0.0000, 0.0000, 0.0000) 12 O -0.001666 0.007506 25.768040 ( 0.0000, 0.0000, 0.0000) 13 O 4.425632 1.557612 24.615335 ( 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 3.197558 3.109398 20.165229 ( 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 -0.000888 3.127912 23.356287 ( 0.0000, 0.0000, 0.0000) 23 O 3.197765 3.144892 22.752825 ( 0.0000, 0.0000, 0.0000) 24 O 1.225756 4.664484 21.406681 ( 0.0000, 0.0000, 0.0000) 25 O 5.169537 4.664422 21.406574 ( 0.0000, 0.0000, 0.0000) 26 O -0.000515 3.098315 25.851421 ( 0.0000, 0.0000, 0.0000) 27 O 4.414575 4.659145 24.704480 ( 0.0000, 0.0000, 0.0000) 28 O 1.976315 4.657410 24.701199 ( 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 3.197725 6.222313 20.190644 ( 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 -0.000773 6.228642 23.357405 ( 0.0000, 0.0000, 0.0000) 38 O 3.197657 6.214910 22.730514 ( 0.0000, 0.0000, 0.0000) 39 O 1.227755 7.780190 21.407779 ( 0.0000, 0.0000, 0.0000) 40 O 5.167516 7.780079 21.407577 ( 0.0000, 0.0000, 0.0000) 41 O -0.000597 6.197075 25.771181 ( 0.0000, 0.0000, 0.0000) 42 O 4.412004 7.750855 24.715153 ( 0.0000, 0.0000, 0.0000) 43 O 1.980329 7.752552 24.709980 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000041 0.018923 21.426705 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197892 1.550958 21.437028 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196173 0.002383 24.855328 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001332 1.572798 24.673214 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000068 3.093982 21.415486 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195735 3.094788 24.871842 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001898 4.627939 24.706677 ( 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 0.000019 6.221619 21.425601 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001876 7.765126 24.698601 ( 0.0000, 0.0000, 0.0000) 68 O 3.192559 3.028412 26.569578 ( 0.0000, 0.0000, 0.0000) 69 O 3.197710 0.077406 26.556177 ( 0.0000, 0.0000, 0.0000) 70 O 1.967190 1.555991 24.613956 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.195222 6.208488 24.975533 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197764 7.736890 21.534635 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197704 4.679751 21.543484 ( 0.0000, 0.0000, 0.0000) 74 O 3.187589 6.187488 26.667410 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:34:45 -2.75 +inf -539.654424 3 1 iter: 2 01:35:41 -2.63 -2.75 -547.079392 3 1 iter: 3 01:36:37 -2.80 -1.62 -539.668211 3 1 iter: 4 01:37:34 -3.72 -2.70 -539.594755 3 1 iter: 5 01:38:30 -4.35 -3.13 -539.588575 3 1 iter: 6 01:39:26 -4.83 -3.20 -539.570774 2 1 iter: 7 01:40:22 -5.07 -3.38 -539.558221 2 1 iter: 8 01:41:17 -5.40 -3.16 -539.556944 2 1 iter: 9 01:42:14 -5.80 -3.04 -539.558442 2 1 iter: 10 01:43:09 -5.36 -3.33 -539.569659 2 1 iter: 11 01:44:05 -5.71 -3.50 -539.567826 2 1 iter: 12 01:45:01 -5.88 -3.54 -539.560323 2 1 iter: 13 01:45:57 -5.91 -3.75 -539.565977 2 1 iter: 14 01:46:53 -6.12 -3.75 -539.566899 2 1 iter: 15 01:47:49 -5.94 -3.59 -539.561479 2 1 iter: 16 01:48:45 -5.86 -3.98 -539.559277 2 1 iter: 17 01:49:41 -6.23 -3.66 -539.562852 2 1 iter: 18 01:50:37 -6.81 -4.48 -539.562189 2 1 iter: 19 01:51:34 -7.01 -4.41 -539.563211 2 1 iter: 20 01:52:30 -7.39 -4.39 -539.563027 2 1 iter: 21 01:53:26 -7.63 -4.50 -539.562832 1 1 Converged after 21 iterations. Dipole moment: (-59.685057, -49.579868, -0.361326) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +417.032583 Potential: -585.723167 External: +0.000000 XC: -394.873069 Entropy (-ST): -1.875800 Local: +24.938721 -------------------------- Free energy: -540.500731 Extrapolated: -539.562832 Dipole-layer corrected work functions: 5.685413, 6.781645 eV Fermi level: -6.23353 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.30994 0.45483 0 340 -6.24860 0.35841 0 341 -6.17275 0.23504 0 342 -6.12993 0.17462 1 339 -6.28280 0.41383 1 340 -6.26355 0.38300 1 341 -6.21771 0.30702 1 342 -6.20336 0.28342 Gap: 0.031 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.00832 -0.34213 1 O 0.00008 0.03792 0.50355 2 O -0.45909 0.00047 -0.66377 3 O 0.45912 0.00049 -0.66376 4 O 0.00086 -0.01043 0.00279 5 O 0.00085 0.11006 0.40164 6 O -0.09181 0.00264 -0.06789 7 O 0.09169 0.00259 -0.06812 8 O 0.00009 0.01296 -0.00228 9 O 0.00061 0.00930 -0.01553 10 O 0.00976 0.00141 0.00293 11 O -0.01055 0.00174 0.00386 12 O -0.00168 0.00225 0.00170 13 O -0.00503 0.00718 0.00011 14 O -0.00003 -0.00444 -0.34527 15 O 0.00015 -0.03153 0.49767 16 O -0.46090 -0.00305 -0.65183 17 O 0.46086 -0.00306 -0.65183 18 O 0.00015 0.01807 0.00895 19 O 0.00058 -0.09542 0.35857 20 O -0.09095 0.04462 -0.03543 21 O 0.09100 0.04468 -0.03541 22 O 0.00051 -0.00446 0.00960 23 O -0.00076 -0.01669 -0.00051 24 O 0.02309 -0.01463 0.01117 25 O -0.02329 -0.01436 0.01097 26 O -0.00144 -0.00387 -0.00307 27 O 0.02140 0.01121 0.00659 28 O -0.01741 0.01733 0.00996 29 O 0.00004 0.00089 -0.29653 30 O -0.00009 0.00071 0.64107 31 O -0.45992 0.00267 -0.65132 32 O 0.45987 0.00266 -0.65131 33 O -0.00078 -0.01116 0.00252 34 O 0.00029 0.01737 0.45893 35 O -0.08439 -0.04450 -0.04575 36 O 0.08443 -0.04450 -0.04564 37 O -0.00108 -0.01772 0.01217 38 O 0.00025 0.00037 0.01727 39 O 0.01663 0.00846 0.00018 40 O -0.01759 0.00852 -0.00059 41 O -0.00100 0.02076 -0.01024 42 O 0.01878 -0.01248 -0.02921 43 O -0.01056 -0.00659 -0.00597 44 O 0.00000 0.01526 1.44070 45 O 0.00005 -0.01580 1.43931 46 O -0.00002 -0.00036 1.39823 47 Ru 0.00004 0.01181 1.65124 48 Ru -0.00016 0.00128 -2.38581 49 Ru -0.00034 0.04271 0.40185 50 Ru -0.00034 -0.02518 -0.39865 51 Ru -0.00100 0.00194 -0.00340 52 Ru -0.00083 -0.00087 0.02095 53 Ru -0.00020 -0.03304 0.01344 54 Ru -0.00408 -0.00310 0.01374 55 Ru 0.00004 -0.01112 1.65072 56 Ru 0.00001 0.06466 -2.41187 57 Ru -0.00046 -0.05360 0.38315 58 Ru -0.00039 0.03605 -0.35193 59 Ru -0.00037 -0.00563 0.01119 60 Ru -0.00174 0.03020 0.00101 61 Ru 0.00217 0.01046 0.00758 62 Ru 0.00004 -0.00012 1.61889 63 Ru 0.00012 -0.06913 -2.41243 64 Ru 0.00035 0.00762 0.21858 65 Ru -0.00050 -0.01564 -0.32969 66 Ru -0.00051 -0.00768 -0.00136 67 Ru 0.00176 0.00302 0.00438 68 O -0.00457 0.00219 -0.02782 69 O -0.00305 0.00032 -0.05333 70 O -0.00275 0.00446 -0.00795 71 Ru 0.00368 0.00341 0.06533 72 Ti -0.00022 -0.02539 -0.00770 73 Ti 0.00058 -0.00749 -0.01693 74 O 0.00542 0.00503 -0.04762 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O OTi O O Ru RuO O O Ti O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197564 -0.001487 20.164870 ( 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 -0.001774 -0.033754 23.372204 ( 0.0000, 0.0000, 0.0000) 9 O 3.198031 -0.034748 22.759750 ( 0.0000, 0.0000, 0.0000) 10 O 1.272249 1.554129 21.433399 ( 0.0000, 0.0000, 0.0000) 11 O 5.123169 1.554233 21.432891 ( 0.0000, 0.0000, 0.0000) 12 O -0.001464 0.008536 25.767781 ( 0.0000, 0.0000, 0.0000) 13 O 4.426108 1.558131 24.613723 ( 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 3.197542 3.109688 20.165502 ( 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 -0.000798 3.128371 23.356697 ( 0.0000, 0.0000, 0.0000) 23 O 3.197754 3.144260 22.752666 ( 0.0000, 0.0000, 0.0000) 24 O 1.226530 4.663932 21.407326 ( 0.0000, 0.0000, 0.0000) 25 O 5.168719 4.663858 21.407217 ( 0.0000, 0.0000, 0.0000) 26 O -0.000589 3.097159 25.857426 ( 0.0000, 0.0000, 0.0000) 27 O 4.415253 4.658991 24.706122 ( 0.0000, 0.0000, 0.0000) 28 O 1.976068 4.657406 24.702683 ( 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 3.197686 6.222230 20.192138 ( 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 -0.000748 6.229278 23.358841 ( 0.0000, 0.0000, 0.0000) 38 O 3.197689 6.214886 22.733691 ( 0.0000, 0.0000, 0.0000) 39 O 1.228380 7.780558 21.408190 ( 0.0000, 0.0000, 0.0000) 40 O 5.166846 7.780457 21.407954 ( 0.0000, 0.0000, 0.0000) 41 O -0.000528 6.196552 25.770832 ( 0.0000, 0.0000, 0.0000) 42 O 4.412273 7.749961 24.716981 ( 0.0000, 0.0000, 0.0000) 43 O 1.980423 7.751910 24.712807 ( 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 -0.000089 0.018814 21.427476 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197842 1.550880 21.436952 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196303 0.001452 24.854317 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001256 1.574522 24.674755 ( 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 0.000036 3.094021 21.415886 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195881 3.095223 24.870725 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001667 4.625739 24.709014 ( 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 -0.000023 6.221428 21.426549 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.001648 7.765003 24.699585 ( 0.0000, 0.0000, 0.0000) 68 O 3.192478 3.026350 26.567874 ( 0.0000, 0.0000, 0.0000) 69 O 3.197683 0.081130 26.554263 ( 0.0000, 0.0000, 0.0000) 70 O 1.966905 1.556547 24.612356 ( 0.0000, 0.0000, 0.0000) 71 Ru 3.195441 6.208105 24.979646 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197725 7.735070 21.535312 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197694 4.681513 21.545604 ( 0.0000, 0.0000, 0.0000) 74 O 3.187541 6.186451 26.670407 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:55:33 -3.25 +inf -539.781787 2 1 iter: 2 01:56:29 -1.86 -2.32 -577.371776 3 1 iter: 3 01:57:26 -2.13 -1.36 -540.048400 3 1 iter: 4 01:58:22 -2.81 -2.34 -539.701344 3 1 iter: 5 01:59:18 -3.26 -2.63 -539.594331 3 1 iter: 6 02:00:14 -3.60 -3.09 -539.561359 3 1 iter: 7 02:01:10 -4.05 -3.62 -539.559757 2 1 iter: 8 02:02:06 -4.67 -3.36 -539.575159 2 1 iter: 9 02:03:02 -4.85 -3.38 -539.564598 2 1 iter: 10 02:03:58 -5.23 -3.94 -539.566378 2 1 iter: 11 02:04:53 -5.47 -3.85 -539.565427 2 1 iter: 12 02:05:49 -5.71 -3.98 -539.564781 2 1 iter: 13 02:06:45 -5.83 -4.08 -539.563310 2 1 iter: 14 02:07:41 -6.15 -3.98 -539.565351 2 1 iter: 15 02:08:37 -6.32 -4.09 -539.562874 2 1 iter: 16 02:09:33 -6.68 -4.32 -539.563638 2 1 iter: 17 02:10:29 -6.82 -4.52 -539.563266 2 1 iter: 18 02:11:25 -7.00 -4.45 -539.563379 2 1 iter: 19 02:12:21 -7.25 -4.54 -539.563306 2 1 iter: 20 02:13:17 -7.34 -4.45 -539.564615 2 1 iter: 21 02:14:13 -7.28 -4.28 -539.563530 2 1 iter: 22 02:15:09 -7.46 -4.71 -539.563851 2 1 Converged after 22 iterations. Dipole moment: (-59.727074, -49.737131, -0.360268) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862216.892749) Kinetic: +416.742036 Potential: -585.476487 External: +0.000000 XC: -394.827610 Entropy (-ST): -1.873959 Local: +24.935189 -------------------------- Free energy: -540.500831 Extrapolated: -539.563851 Dipole-layer corrected work functions: 5.686065, 6.779087 eV Fermi level: -6.23258 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.30854 0.45418 0 340 -6.25141 0.36463 0 341 -6.17170 0.23489 0 342 -6.12892 0.17455 1 339 -6.28214 0.41429 1 340 -6.26298 0.38362 1 341 -6.21764 0.30848 1 342 -6.20182 0.28247 Gap: 0.034 eV Transition (v -> c): (s=0, k=0, n=340, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=341, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00001 0.00902 -0.34194 1 O 0.00006 0.03783 0.50325 2 O -0.45915 0.00053 -0.66442 3 O 0.45917 0.00055 -0.66441 4 O 0.00052 -0.00436 0.00167 5 O 0.00069 0.10906 0.40650 6 O -0.09194 0.00261 -0.06774 7 O 0.09183 0.00254 -0.06796 8 O -0.00023 0.01094 -0.00341 9 O 0.00027 0.00193 -0.00870 10 O 0.00539 0.00108 0.00481 11 O -0.00595 0.00159 0.00547 12 O -0.00178 -0.00232 0.00271 13 O -0.00508 0.00313 0.00004 14 O -0.00003 -0.00512 -0.34554 15 O 0.00016 -0.03156 0.49734 16 O -0.46112 -0.00317 -0.65246 17 O 0.46109 -0.00318 -0.65246 18 O 0.00017 0.01102 0.00518 19 O 0.00045 -0.09539 0.36447 20 O -0.09102 0.04536 -0.03476 21 O 0.09103 0.04540 -0.03482 22 O 0.00013 -0.00424 0.00779 23 O -0.00061 -0.00595 0.00303 24 O 0.00521 -0.00847 0.00438 25 O -0.00529 -0.00822 0.00421 26 O -0.00187 0.00146 -0.02795 27 O 0.00718 0.00763 0.00100 28 O -0.00557 0.01444 0.00556 29 O 0.00003 0.00056 -0.29613 30 O -0.00008 0.00070 0.64252 31 O -0.46018 0.00277 -0.65194 32 O 0.46014 0.00275 -0.65193 33 O -0.00037 -0.00829 -0.00923 34 O 0.00021 0.01622 0.46804 35 O -0.08474 -0.04547 -0.04497 36 O 0.08477 -0.04543 -0.04490 37 O -0.00070 -0.01454 0.00211 38 O -0.00012 -0.00186 -0.00987 39 O 0.00236 0.00252 -0.00096 40 O -0.00293 0.00238 -0.00134 41 O -0.00070 0.01521 -0.00183 42 O 0.00755 -0.00654 -0.02397 43 O -0.00355 -0.00325 -0.01982 44 O 0.00000 0.01454 1.43581 45 O 0.00005 -0.01509 1.43443 46 O -0.00002 -0.00025 1.39280 47 Ru 0.00004 0.01213 1.65284 48 Ru -0.00014 0.00126 -2.39016 49 Ru -0.00028 0.04213 0.40689 50 Ru -0.00026 -0.02631 -0.39813 51 Ru -0.00061 0.00052 -0.00194 52 Ru -0.00065 -0.00180 0.00912 53 Ru -0.00062 -0.00952 -0.01607 54 Ru -0.00296 -0.00072 0.00421 55 Ru 0.00003 -0.01146 1.65234 56 Ru 0.00000 0.06383 -2.41631 57 Ru -0.00049 -0.05325 0.39377 58 Ru -0.00029 0.03733 -0.35137 59 Ru -0.00013 -0.00358 0.00695 60 Ru -0.00169 0.01033 -0.01158 61 Ru 0.00143 0.00752 -0.00190 62 Ru 0.00003 -0.00015 1.62033 63 Ru 0.00011 -0.06832 -2.41679 64 Ru 0.00027 0.00744 0.21205 65 Ru -0.00040 -0.01540 -0.32781 66 Ru -0.00022 -0.00347 0.00077 67 Ru 0.00211 0.00491 -0.00635 68 O -0.00579 -0.00192 -0.00786 69 O -0.00179 0.00354 -0.01258 70 O 0.00037 0.00077 -0.00580 71 Ru 0.00280 0.00343 0.00987 72 Ti -0.00017 -0.01627 -0.00547 73 Ti 0.00026 -0.00951 -0.01458 74 O 0.00699 0.00395 -0.01297 Writing to Ti_HJ-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.829 2.828 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 352.037 352.037 1.0% | Hamiltonian: 13.342 0.003 0.0% | Atomic: 1.727 0.020 0.0% | XC Correction: 1.706 1.706 0.0% | Calculate atomic Hamiltonians: 0.206 0.206 0.0% | Communicate: 5.618 5.618 0.0% | Hartree integrate/restrict: 0.115 0.115 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.586 1.350 0.0% | Communicate bwd 0: 0.402 0.402 0.0% | Communicate bwd 1: 0.455 0.455 0.0% | Communicate fwd 0: 0.394 0.394 0.0% | Communicate fwd 1: 0.488 0.488 0.0% | fft: 0.228 0.228 0.0% | fft2: 0.269 0.269 0.0% | XC 3D grid: 2.073 2.073 0.0% | vbar: 0.013 0.013 0.0% | LCAO initialization: 48.478 4.405 0.0% | LCAO eigensolver: 23.558 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.657 6.657 0.0% | Orbital Layouts: 16.810 16.810 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.068 0.068 0.0% | LCAO to grid: 16.828 16.828 0.0% | Set positions (LCAO WFS): 3.688 2.972 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: 0.387 0.387 0.0% | mktci: 0.322 0.322 0.0% | Redistribute: 0.032 0.032 0.0% | SCF-cycle: 33522.624 25.699 0.1% | Davidson: 32953.918 5614.312 16.0% |-----| Apply hamiltonian: 804.475 804.475 2.3% || Subspace diag: 4753.074 0.386 0.0% | calc_h_matrix: 1937.295 1266.557 3.6% || Apply hamiltonian: 670.738 670.738 1.9% || diagonalize: 281.103 281.103 0.8% | rotate_psi: 2534.290 2534.290 7.2% |--| calc. matrices: 13515.142 9242.350 26.4% |----------| Apply hamiltonian: 4272.792 4272.792 12.2% |----| diagonalize: 3202.537 3202.537 9.1% |---| rotate_psi: 5064.378 5064.378 14.4% |-----| Density: 73.145 0.019 0.0% | Atomic density matrices: 7.995 7.995 0.0% | Mix: 2.836 2.836 0.0% | Multipole moments: 0.831 0.831 0.0% | Pseudo density: 61.465 61.452 0.2% | Symmetrize density: 0.013 0.013 0.0% | Hamiltonian: 333.042 0.084 0.0% | Atomic: 43.442 0.519 0.0% | XC Correction: 42.923 42.923 0.1% | Calculate atomic Hamiltonians: 5.311 5.311 0.0% | Communicate: 139.456 139.456 0.4% | Hartree integrate/restrict: 2.700 2.700 0.0% | Poisson: 89.506 33.999 0.1% | Communicate bwd 0: 10.098 10.098 0.0% | Communicate bwd 1: 11.287 11.287 0.0% | Communicate fwd 0: 9.729 9.729 0.0% | Communicate fwd 1: 11.980 11.980 0.0% | fft: 5.798 5.798 0.0% | fft2: 6.615 6.615 0.0% | XC 3D grid: 52.239 52.239 0.1% | vbar: 0.303 0.303 0.0% | Orthonormalize: 136.820 0.026 0.0% | calc_s_matrix: 24.156 24.156 0.1% | inverse-cholesky: 62.538 62.538 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 50.097 50.097 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1112.768 1112.768 3.2% || ------------------------------------------------------------------- Total: 35052.111 100.0% Memory usage: 508.43 MiB Date: Mon Jan 31 02:15:28 2022