___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node424.cluster Date: Sun Jan 30 13:26:49 2022 Arch: x86_64 Pid: 2637 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: -2760149.637727 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.83 MiB Calculator: 225.73 MiB Density: 6.13 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 218.31 MiB Arrays psit_nG: 143.44 MiB Eigensolver: 73.81 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 408 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 408 bands from LCAO basis set O Ti O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197950 0.003251 20.154529 ( 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 -0.006257 0.012943 23.367535 ( 0.0000, 0.0000, 0.0000) 9 O 3.202266 -0.003967 22.763319 ( 0.0000, 0.0000, 0.0000) 10 O 1.254042 1.550239 21.410432 ( 0.0000, 0.0000, 0.0000) 11 O 5.143277 1.548858 21.410349 ( 0.0000, 0.0000, 0.0000) 12 O -0.002205 0.025451 25.677676 ( 0.0000, 0.0000, 0.0000) 13 O 4.422123 1.574287 24.664941 ( 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 3.197346 3.112526 20.174220 ( 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 -0.007894 3.036852 23.348948 ( 0.0000, 0.0000, 0.0000) 23 O 3.203644 3.111595 22.720357 ( 0.0000, 0.0000, 0.0000) 24 O 1.232642 4.667825 21.437676 ( 0.0000, 0.0000, 0.0000) 25 O 5.162942 4.667977 21.430457 ( 0.0000, 0.0000, 0.0000) 26 O -0.000868 3.064025 25.947127 ( 0.0000, 0.0000, 0.0000) 27 O 4.448553 4.627172 24.708974 ( 0.0000, 0.0000, 0.0000) 28 O 1.938089 4.628753 24.685927 ( 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 3.198301 6.222498 20.177018 ( 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 -0.008552 6.314846 23.372080 ( 0.0000, 0.0000, 0.0000) 38 O 3.201654 6.234317 22.541598 ( 0.0000, 0.0000, 0.0000) 39 O 1.235567 7.786646 21.410038 ( 0.0000, 0.0000, 0.0000) 40 O 5.161566 7.786029 21.407110 ( 0.0000, 0.0000, 0.0000) 41 O 4.418377 7.769321 24.752075 ( 0.0000, 0.0000, 0.0000) 42 O 1.965268 7.767692 24.741988 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000111 0.009616 21.411844 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198898 1.545682 21.474577 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191747 -0.038313 24.911265 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004289 1.612307 24.656269 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000034 3.103618 21.428081 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198575 4.658458 21.457124 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191570 3.122447 24.905450 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000264 6.228886 21.448070 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199311 7.801627 21.457230 ( 0.0000, 0.0000, 0.0000) 67 O 3.170398 6.138070 26.825071 ( 0.0000, 0.0000, 0.0000) 68 O 3.171779 3.035810 26.580310 ( 0.0000, 0.0000, 0.0000) 69 O 3.180843 0.132921 26.589398 ( 0.0000, 0.0000, 0.0000) 70 O 1.964335 1.572052 24.644869 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.190249 6.157329 25.183435 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001506 4.659160 25.025976 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005213 7.771230 24.682147 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:28:54 +0.47 +inf -720.289453 3 1 iter: 2 13:29:55 +1.78 -1.01 -1812.064933 35 1 iter: 3 13:30:57 +0.19 -0.66 -592.275349 38 1 iter: 4 13:31:58 +1.02 -1.11 -610.845054 37 1 iter: 5 13:32:59 +0.91 -1.14 -614.082639 3 1 iter: 6 13:34:01 +0.70 -1.16 -622.597025 38 1 iter: 7 13:35:02 -0.11 -1.18 -557.152336 37 1 iter: 8 13:36:04 -0.68 -1.32 -632.966664 4 1 iter: 9 13:37:05 -0.61 -1.18 -559.053153 3 1 iter: 10 13:38:07 -1.07 -1.31 -541.394733 36 1 iter: 11 13:39:07 -1.17 -1.42 -538.960858 3 1 iter: 12 13:40:09 -1.20 -1.47 -536.507845 4 1 iter: 13 13:41:10 -1.39 -1.53 -537.009857 3 1 iter: 14 13:42:11 -1.21 -1.55 -582.225850 36 1 iter: 15 13:43:13 -1.31 -1.26 -541.455180 36 1 iter: 16 13:44:14 -1.69 -1.53 -537.336727 35 1 iter: 17 13:45:16 -2.14 -1.65 -536.582693 4 1 iter: 18 13:46:17 -2.15 -1.70 -535.226744 3 1 iter: 19 13:47:18 -2.12 -1.88 -534.223430 4 1 iter: 20 13:48:20 -2.28 -2.05 -534.243618 3 1 iter: 21 13:49:21 -2.04 -2.09 -540.216918 4 1 iter: 22 13:50:22 -2.51 -1.66 -535.445987 3 1 iter: 23 13:51:24 -2.60 -1.92 -534.426730 3 1 iter: 24 13:52:25 -2.84 -2.08 -533.897824 3 1 iter: 25 13:53:26 -3.00 -2.29 -534.325570 3 1 iter: 26 13:54:27 -3.23 -2.18 -533.876213 3 1 iter: 27 13:55:28 -3.28 -2.32 -534.079068 3 1 iter: 28 13:56:30 -3.50 -2.20 -533.869567 3 1 iter: 29 13:57:31 -3.23 -2.33 -533.807211 3 1 iter: 30 13:58:32 -3.10 -2.45 -533.946261 3 1 iter: 31 13:59:34 -3.65 -2.38 -533.827084 3 1 iter: 32 14:00:35 -3.76 -2.58 -533.807147 3 1 iter: 33 14:01:36 -3.79 -2.77 -533.789708 3 1 iter: 34 14:02:38 -4.17 -3.19 -533.821679 3 1 iter: 35 14:03:38 -4.63 -2.95 -533.794354 3 1 iter: 36 14:04:39 -4.46 -3.23 -533.812684 3 1 iter: 37 14:05:41 -4.52 -2.75 -533.796593 3 1 iter: 38 14:06:41 -4.90 -3.30 -533.795600 2 1 iter: 39 14:07:42 -5.12 -3.36 -533.790726 3 1 iter: 40 14:08:43 -5.45 -3.60 -533.792749 2 1 iter: 41 14:09:44 -5.65 -3.56 -533.790055 3 1 iter: 42 14:10:45 -5.52 -3.66 -533.787923 3 1 iter: 43 14:11:47 -5.83 -3.38 -533.789565 2 1 iter: 44 14:12:48 -6.02 -3.82 -533.790562 2 1 iter: 45 14:13:49 -6.12 -3.86 -533.789170 2 1 iter: 46 14:14:50 -6.34 -3.82 -533.790177 2 1 iter: 47 14:15:51 -6.39 -3.92 -533.790326 2 1 iter: 48 14:16:53 -6.23 -4.02 -533.790369 2 1 iter: 49 14:17:54 -6.22 -4.08 -533.790448 2 1 iter: 50 14:18:54 -6.62 -4.39 -533.791405 2 1 iter: 51 14:19:55 -7.06 -4.26 -533.790636 2 1 iter: 52 14:20:56 -7.44 -4.55 -533.790845 2 1 Converged after 52 iterations. Dipole moment: (-54.770158, -56.522033, -0.333090) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +422.642950 Potential: -585.317627 External: +0.000000 XC: -394.881554 Entropy (-ST): -1.788972 Local: +24.659873 -------------------------- Free energy: -534.685331 Extrapolated: -533.790845 Dipole-layer corrected work functions: 5.687450, 6.698017 eV Fermi level: -6.19273 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.23128 0.39680 0 335 -6.22537 0.38725 0 336 -6.21073 0.36325 0 337 -6.13517 0.23995 1 334 -6.24511 0.41869 1 335 -6.22744 0.39061 1 336 -6.19334 0.33434 1 337 -6.18019 0.31245 Gap: 0.012 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 0.00547 -0.34589 1 O 0.00004 -0.00086 0.48737 2 O -0.45975 -0.00064 -0.66937 3 O 0.45954 -0.00058 -0.66925 4 O -0.00191 -0.00118 0.03595 5 O 0.00466 0.08856 0.23174 6 O 0.01880 0.02072 -0.07601 7 O -0.01846 0.01987 -0.07551 8 O 0.00114 -0.16132 -0.32973 9 O -0.01787 0.00560 0.22891 10 O 0.01533 -0.04019 0.06586 11 O -0.02790 -0.03305 0.04157 12 O 0.00468 -0.00941 1.13967 13 O 0.12993 0.04202 0.07554 14 O 0.00037 0.01130 -0.36201 15 O 0.00033 0.00813 0.50056 16 O -0.45512 -0.00659 -0.65840 17 O 0.45499 -0.00679 -0.65857 18 O 0.00030 -0.00092 -0.00739 19 O 0.00579 -0.10113 0.44455 20 O -0.04460 -0.01536 -0.02631 21 O 0.04441 -0.01430 -0.02466 22 O 0.01741 0.50510 0.63575 23 O -0.02679 0.06236 0.20556 24 O -0.07800 0.08968 -0.01891 25 O 0.07454 0.08883 0.01613 26 O 0.01096 1.81590 -0.54465 27 O 1.38375 0.70937 0.39044 28 O -1.38351 0.70022 0.38610 29 O 0.00024 -0.00730 -0.36204 30 O -0.00033 -0.00824 0.54093 31 O -0.46060 0.00839 -0.66264 32 O 0.46070 0.00861 -0.66280 33 O -0.00691 -0.01720 -0.01305 34 O 0.00894 0.03978 0.44223 35 O -0.03924 0.00201 -0.04675 36 O 0.03896 0.00178 -0.04524 37 O 0.00073 -0.24656 1.72195 38 O -0.01201 -0.01074 0.00979 39 O -0.07613 -0.03317 0.01009 40 O 0.06723 -0.01950 0.00731 41 O 0.70144 -0.81461 0.36526 42 O -0.71096 -0.78936 0.30032 43 O -0.00014 0.00912 1.44465 44 O 0.00003 -0.01236 1.42759 45 O 0.00008 0.00077 1.40075 46 Ru 0.00012 -0.00191 1.62695 47 Ru 0.00043 0.01090 -2.40933 48 Ru -0.00011 0.05142 0.24749 49 Ru -0.00130 0.00258 -0.35747 50 Ru 0.01492 -0.08504 -0.19554 51 Ru 0.00087 -0.00351 -0.06150 52 Ru 0.00038 0.57235 -0.17142 53 Ru -0.01649 -1.43131 -0.55008 54 Ru 0.00020 -0.00086 1.62934 55 Ru 0.00006 0.05182 -2.37591 56 Ru -0.00135 -0.07622 0.37802 57 Ru -0.00269 0.11205 -0.24665 58 Ru -0.00059 0.23954 -0.10043 59 Ru -0.00243 0.02487 -0.05069 60 Ru 0.02064 -0.98365 -0.68382 61 Ru 0.00027 0.00203 1.63247 62 Ru 0.00003 -0.06320 -2.39157 63 Ru 0.00157 0.05103 0.31908 64 Ru -0.00229 -0.11596 -0.23570 65 Ru 0.01411 -0.27142 -0.73436 66 Ru -0.00501 -0.06283 0.00927 67 O 0.01077 -0.00455 0.48047 68 O -0.01358 0.05978 0.53756 69 O -0.00407 -0.03932 0.08072 70 O -0.13508 0.04557 0.08969 71 Ti 0.03178 0.59901 -0.87737 72 Ti -0.00423 -3.01099 -1.20539 73 Ti 0.03026 2.54637 -1.29176 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197926 0.003236 20.154973 ( 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 -0.006243 0.010953 23.363468 ( 0.0000, 0.0000, 0.0000) 9 O 3.202045 -0.003898 22.766142 ( 0.0000, 0.0000, 0.0000) 10 O 1.254231 1.549743 21.411244 ( 0.0000, 0.0000, 0.0000) 11 O 5.142933 1.548450 21.410861 ( 0.0000, 0.0000, 0.0000) 12 O -0.002147 0.025335 25.691732 ( 0.0000, 0.0000, 0.0000) 13 O 4.423726 1.574805 24.665873 ( 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 3.197349 3.112515 20.174129 ( 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 -0.007679 3.043081 23.356789 ( 0.0000, 0.0000, 0.0000) 23 O 3.203313 3.112364 22.722892 ( 0.0000, 0.0000, 0.0000) 24 O 1.231680 4.668931 21.437443 ( 0.0000, 0.0000, 0.0000) 25 O 5.163861 4.669072 21.430656 ( 0.0000, 0.0000, 0.0000) 26 O -0.000733 3.086420 25.940410 ( 0.0000, 0.0000, 0.0000) 27 O 4.465619 4.635920 24.713790 ( 0.0000, 0.0000, 0.0000) 28 O 1.921026 4.637389 24.690688 ( 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 3.198216 6.222286 20.176857 ( 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 -0.008543 6.311805 23.393317 ( 0.0000, 0.0000, 0.0000) 38 O 3.201506 6.234184 22.541719 ( 0.0000, 0.0000, 0.0000) 39 O 1.234628 7.786237 21.410162 ( 0.0000, 0.0000, 0.0000) 40 O 5.162395 7.785789 21.407200 ( 0.0000, 0.0000, 0.0000) 41 O 4.427028 7.759274 24.756580 ( 0.0000, 0.0000, 0.0000) 42 O 1.956499 7.757957 24.745692 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000295 0.008567 21.409432 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198909 1.545639 21.473818 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191752 -0.031254 24.909151 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004493 1.594654 24.649484 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000042 3.106572 21.426842 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198545 4.658765 21.456498 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191825 3.110315 24.897016 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000090 6.225539 21.439013 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199249 7.800852 21.457344 ( 0.0000, 0.0000, 0.0000) 67 O 3.170531 6.138014 26.830997 ( 0.0000, 0.0000, 0.0000) 68 O 3.171612 3.036548 26.586939 ( 0.0000, 0.0000, 0.0000) 69 O 3.180793 0.132436 26.590393 ( 0.0000, 0.0000, 0.0000) 70 O 1.962669 1.572614 24.645975 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.190641 6.164717 25.172615 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001558 4.622025 25.011109 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004840 7.802635 24.666215 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:23:14 -1.64 +inf -534.438794 3 1 iter: 2 14:24:16 -2.21 -2.45 -542.552031 3 1 iter: 3 14:25:17 -2.47 -1.67 -534.436008 3 1 iter: 4 14:26:18 -3.19 -2.40 -534.299231 3 1 iter: 5 14:27:19 -3.44 -2.80 -534.284127 3 1 iter: 6 14:28:21 -3.63 -2.86 -534.267743 3 1 iter: 7 14:29:23 -3.80 -2.93 -534.274673 3 1 iter: 8 14:30:24 -3.78 -3.07 -534.291850 3 1 iter: 9 14:31:25 -4.18 -2.91 -534.264127 2 1 iter: 10 14:32:26 -4.34 -3.12 -534.275032 2 1 iter: 11 14:33:28 -4.60 -3.09 -534.268473 2 1 iter: 12 14:34:29 -4.52 -3.22 -534.257777 3 1 iter: 13 14:35:31 -4.87 -3.36 -534.259836 3 1 iter: 14 14:36:32 -4.83 -3.34 -534.263733 3 1 iter: 15 14:37:33 -4.85 -3.48 -534.258641 2 1 iter: 16 14:38:35 -5.53 -3.64 -534.260370 2 1 iter: 17 14:39:36 -5.80 -3.83 -534.260919 2 1 iter: 18 14:40:38 -6.19 -3.91 -534.259813 2 1 iter: 19 14:41:40 -6.14 -3.90 -534.260410 2 1 iter: 20 14:42:42 -6.03 -3.88 -534.263262 2 1 iter: 21 14:43:44 -6.25 -3.69 -534.261375 2 1 iter: 22 14:44:46 -6.31 -4.10 -534.260630 2 1 iter: 23 14:45:47 -6.42 -4.31 -534.261395 2 1 iter: 24 14:46:48 -6.47 -4.22 -534.260326 2 1 iter: 25 14:47:50 -6.89 -4.33 -534.260276 2 1 iter: 26 14:48:52 -7.31 -4.26 -534.260795 2 1 iter: 27 14:49:54 -7.23 -4.46 -534.260519 2 1 iter: 28 14:50:55 -7.03 -4.48 -534.260238 2 1 iter: 29 14:51:56 -7.16 -4.34 -534.260755 2 1 iter: 30 14:52:57 -7.37 -4.61 -534.260664 2 1 iter: 31 14:53:58 -7.46 -4.69 -534.260415 2 1 Converged after 31 iterations. Dipole moment: (-54.819963, -56.683278, -0.356907) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +421.945044 Potential: -584.966060 External: +0.000000 XC: -395.125124 Entropy (-ST): -1.774015 Local: +24.772731 -------------------------- Free energy: -535.147423 Extrapolated: -534.260415 Dipole-layer corrected work functions: 5.687344, 6.770169 eV Fermi level: -6.22876 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28244 0.42072 0 335 -6.25877 0.38299 0 336 -6.23220 0.33907 0 337 -6.17281 0.24245 1 334 -6.28032 0.41741 1 335 -6.26303 0.38990 1 336 -6.22942 0.33444 1 337 -6.21784 0.31516 Gap: 0.010 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 0.00006 -0.35099 1 O 0.00002 -0.00068 0.48817 2 O -0.46040 -0.00048 -0.66687 3 O 0.46022 -0.00040 -0.66675 4 O -0.00206 0.00103 0.02997 5 O 0.00535 0.07498 0.23744 6 O 0.01566 0.02082 -0.07672 7 O -0.01533 0.02000 -0.07620 8 O 0.00580 -0.23657 -0.10320 9 O -0.00919 -0.01021 0.23410 10 O -0.02720 -0.01593 0.06794 11 O 0.01762 -0.00903 0.04736 12 O 0.00052 0.02540 1.24608 13 O 0.15130 -0.05148 0.04386 14 O 0.00034 0.01033 -0.36085 15 O 0.00035 0.00852 0.50168 16 O -0.45543 -0.00596 -0.65600 17 O 0.45528 -0.00615 -0.65620 18 O 0.00020 -0.00657 -0.01275 19 O 0.00555 -0.09033 0.43536 20 O -0.04464 -0.01624 -0.02616 21 O 0.04448 -0.01530 -0.02465 22 O 0.00345 0.51642 0.56505 23 O -0.02262 0.06911 0.23223 24 O -0.03835 0.06689 -0.03680 25 O 0.04056 0.06736 -0.00286 26 O 0.01132 1.18157 -0.29277 27 O 0.90693 0.58939 0.37184 28 O -0.89634 0.57783 0.37865 29 O 0.00025 -0.00757 -0.36419 30 O -0.00029 -0.00835 0.54258 31 O -0.46010 0.00792 -0.66043 32 O 0.46015 0.00814 -0.66058 33 O -0.00627 -0.01216 -0.00340 34 O 0.00901 0.01718 0.43003 35 O -0.04077 0.00232 -0.04621 36 O 0.04050 0.00219 -0.04479 37 O 0.04110 -0.17661 1.29095 38 O -0.01176 -0.01083 0.01567 39 O -0.06548 -0.05375 -0.00515 40 O 0.05985 -0.04336 -0.00504 41 O 0.54818 -0.64271 0.35103 42 O -0.49505 -0.61636 0.33741 43 O -0.00013 0.00910 1.44134 44 O 0.00005 -0.01272 1.42479 45 O 0.00009 0.00088 1.39756 46 Ru 0.00014 -0.00232 1.63222 47 Ru 0.00039 0.01037 -2.41560 48 Ru -0.00006 0.05163 0.24429 49 Ru -0.00138 0.00547 -0.35564 50 Ru 0.00925 -0.03167 -0.40765 51 Ru -0.00096 -0.00666 -0.05005 52 Ru -0.00026 0.27328 -0.11122 53 Ru -0.00974 -0.90201 -0.54251 54 Ru 0.00020 -0.00136 1.63340 55 Ru 0.00005 0.05310 -2.38242 56 Ru -0.00137 -0.07559 0.37030 57 Ru -0.00260 0.08795 -0.26138 58 Ru -0.00071 0.13436 -0.06521 59 Ru -0.00257 0.02762 -0.03581 60 Ru 0.00614 -0.44713 -0.16476 61 Ru 0.00027 0.00290 1.63639 62 Ru 0.00005 -0.06426 -2.39840 63 Ru 0.00139 0.05024 0.30792 64 Ru -0.00234 -0.08109 -0.24859 65 Ru 0.00725 -0.11539 -0.29127 66 Ru -0.00360 -0.05327 0.01141 67 O 0.01270 0.00346 -0.19593 68 O -0.00381 0.10237 -0.02389 69 O -0.00267 -0.06515 -0.00543 70 O -0.15090 -0.04770 0.06635 71 Ti 0.01446 0.36757 -0.13912 72 Ti -0.00082 -2.76770 -1.43938 73 Ti 0.00857 2.18522 -1.49036 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197901 0.003245 20.155366 ( 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 -0.006177 0.008071 23.361741 ( 0.0000, 0.0000, 0.0000) 9 O 3.201912 -0.004000 22.769120 ( 0.0000, 0.0000, 0.0000) 10 O 1.253961 1.549496 21.412107 ( 0.0000, 0.0000, 0.0000) 11 O 5.143075 1.548291 21.411455 ( 0.0000, 0.0000, 0.0000) 12 O -0.002133 0.025596 25.707436 ( 0.0000, 0.0000, 0.0000) 13 O 4.425617 1.574318 24.666490 ( 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 3.197352 3.112441 20.173976 ( 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 -0.007610 3.049649 23.364126 ( 0.0000, 0.0000, 0.0000) 23 O 3.203017 3.113233 22.725807 ( 0.0000, 0.0000, 0.0000) 24 O 1.231119 4.669826 21.437006 ( 0.0000, 0.0000, 0.0000) 25 O 5.164441 4.669971 21.430654 ( 0.0000, 0.0000, 0.0000) 26 O -0.000589 3.102645 25.936218 ( 0.0000, 0.0000, 0.0000) 27 O 4.478054 4.643658 24.718567 ( 0.0000, 0.0000, 0.0000) 28 O 1.908707 4.644983 24.695533 ( 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 3.198135 6.222122 20.176796 ( 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 -0.008092 6.309425 23.410569 ( 0.0000, 0.0000, 0.0000) 38 O 3.201355 6.234046 22.541909 ( 0.0000, 0.0000, 0.0000) 39 O 1.233773 7.785588 21.410124 ( 0.0000, 0.0000, 0.0000) 40 O 5.163172 7.785279 21.407158 ( 0.0000, 0.0000, 0.0000) 41 O 4.434300 7.750762 24.761084 ( 0.0000, 0.0000, 0.0000) 42 O 1.949792 7.749780 24.749929 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000423 0.008067 21.404616 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198900 1.545559 21.473159 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191750 -0.027225 24.907623 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004629 1.582186 24.642549 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000050 3.108477 21.425946 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198512 4.659112 21.456014 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191929 3.103637 24.893973 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000014 6.223784 21.434493 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199201 7.800155 21.457486 ( 0.0000, 0.0000, 0.0000) 67 O 3.170689 6.138043 26.829724 ( 0.0000, 0.0000, 0.0000) 68 O 3.171545 3.037777 26.587653 ( 0.0000, 0.0000, 0.0000) 69 O 3.180757 0.131651 26.590480 ( 0.0000, 0.0000, 0.0000) 70 O 1.960773 1.572174 24.646864 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.190857 6.169826 25.169501 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001574 4.586274 24.993170 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004691 7.831169 24.647561 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:56:13 -1.79 +inf -536.950224 3 1 iter: 2 14:57:14 -1.14 -1.96 -672.978081 31 1 iter: 3 14:58:16 -1.51 -1.08 -536.550781 36 1 iter: 4 14:59:17 -2.09 -1.96 -534.904555 4 1 iter: 5 15:00:18 -2.60 -2.41 -534.775690 4 1 iter: 6 15:01:20 -3.18 -2.73 -534.706486 3 1 iter: 7 15:02:22 -3.47 -2.87 -534.655705 3 1 iter: 8 15:03:24 -3.31 -2.88 -534.617910 3 1 iter: 9 15:04:25 -3.37 -2.89 -534.908082 3 1 iter: 10 15:05:26 -3.44 -2.40 -534.614552 3 1 iter: 11 15:06:27 -3.81 -3.22 -534.607762 3 1 iter: 12 15:07:28 -4.07 -3.26 -534.611438 2 1 iter: 13 15:08:29 -4.24 -3.38 -534.607482 2 1 iter: 14 15:09:30 -4.59 -3.36 -534.609598 3 1 iter: 15 15:10:32 -4.87 -3.52 -534.615411 3 1 iter: 16 15:11:34 -4.98 -3.36 -534.607886 2 1 iter: 17 15:12:35 -5.14 -3.52 -534.607749 3 1 iter: 18 15:13:36 -5.42 -3.70 -534.609344 3 1 iter: 19 15:14:38 -5.86 -3.98 -534.608152 2 1 iter: 20 15:15:39 -6.21 -3.92 -534.609403 2 1 iter: 21 15:16:40 -6.05 -3.98 -534.609510 2 1 iter: 22 15:17:41 -6.35 -4.11 -534.608945 2 1 iter: 23 15:18:43 -6.31 -4.26 -534.608474 2 1 iter: 24 15:19:44 -6.46 -4.29 -534.609546 2 1 iter: 25 15:20:45 -6.44 -4.21 -534.608092 2 1 iter: 26 15:21:46 -6.59 -4.05 -534.608927 2 1 iter: 27 15:22:47 -6.94 -4.59 -534.608613 2 1 iter: 28 15:23:50 -7.17 -4.49 -534.608790 2 1 iter: 29 15:24:51 -7.17 -4.72 -534.608650 2 1 iter: 30 15:25:52 -7.43 -4.64 -534.609327 2 1 Converged after 30 iterations. Dipole moment: (-54.873114, -56.620386, -0.377377) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +424.186434 Potential: -587.019159 External: +0.000000 XC: -395.690942 Entropy (-ST): -1.760013 Local: +24.794346 -------------------------- Free energy: -535.489334 Extrapolated: -534.609327 Dipole-layer corrected work functions: 5.685504, 6.830434 eV Fermi level: -6.25797 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.32582 0.44228 0 335 -6.28705 0.38147 0 336 -6.24655 0.31432 0 337 -6.20292 0.24384 1 334 -6.30816 0.41528 1 335 -6.29248 0.39030 1 336 -6.25946 0.33582 1 337 -6.24862 0.31776 No gap Forces in eV/Ang: 0 O -0.00001 -0.00392 -0.35062 1 O 0.00002 -0.00095 0.48805 2 O -0.46092 -0.00055 -0.66509 3 O 0.46077 -0.00044 -0.66500 4 O -0.00205 -0.00182 0.02614 5 O 0.00589 0.06442 0.22413 6 O 0.01340 0.02055 -0.07362 7 O -0.01308 0.01977 -0.07307 8 O 0.00649 -0.24248 -0.06874 9 O -0.00241 -0.02546 0.22896 10 O -0.05578 0.00150 0.06969 11 O 0.04821 0.00797 0.05198 12 O -0.00562 0.11937 1.25911 13 O 0.14134 -0.09895 0.01554 14 O 0.00031 0.00874 -0.35288 15 O 0.00037 0.00940 0.50209 16 O -0.45558 -0.00541 -0.65424 17 O 0.45542 -0.00557 -0.65443 18 O 0.00008 -0.00673 -0.01315 19 O 0.00537 -0.08452 0.42875 20 O -0.04374 -0.01657 -0.02288 21 O 0.04360 -0.01573 -0.02154 22 O -0.00600 0.49047 0.45470 23 O -0.01840 0.07540 0.22886 24 O -0.01776 0.04966 -0.04130 25 O 0.02133 0.05075 -0.01042 26 O 0.01078 0.55378 0.09183 27 O 0.49448 0.46383 0.34109 28 O -0.50071 0.47023 0.37835 29 O 0.00027 -0.00913 -0.35878 30 O -0.00026 -0.00866 0.54486 31 O -0.45934 0.00762 -0.65889 32 O 0.45933 0.00782 -0.65901 33 O -0.00564 -0.00846 0.00376 34 O 0.00876 -0.00525 0.43915 35 O -0.04124 0.00265 -0.04227 36 O 0.04095 0.00262 -0.04096 37 O 0.00670 -0.15942 1.02137 38 O -0.01137 -0.01068 -0.00556 39 O -0.05131 -0.05673 -0.01726 40 O 0.04713 -0.04921 -0.01403 41 O 0.36159 -0.47338 0.33080 42 O -0.36248 -0.43918 0.32520 43 O -0.00013 0.00878 1.44626 44 O 0.00006 -0.01288 1.43023 45 O 0.00010 0.00098 1.40265 46 Ru 0.00014 -0.00312 1.63118 47 Ru 0.00034 0.00965 -2.40843 48 Ru -0.00003 0.05146 0.24587 49 Ru -0.00142 0.01179 -0.34934 50 Ru 0.00485 0.01100 -0.51233 51 Ru -0.00217 -0.00295 -0.01858 52 Ru 0.00227 0.02398 -0.04899 53 Ru -0.00416 -0.55189 -0.37009 54 Ru 0.00019 -0.00152 1.63067 55 Ru 0.00006 0.05404 -2.37572 56 Ru -0.00137 -0.07559 0.36815 57 Ru -0.00245 0.07814 -0.26845 58 Ru -0.00054 0.07025 -0.05178 59 Ru -0.00243 0.01864 0.00458 60 Ru 0.00271 -0.08294 -0.02143 61 Ru 0.00025 0.00411 1.63324 62 Ru 0.00008 -0.06440 -2.39200 63 Ru 0.00116 0.05029 0.30434 64 Ru -0.00226 -0.06421 -0.25851 65 Ru 0.00324 -0.00568 0.02307 66 Ru -0.00291 -0.03906 0.03630 67 O 0.01648 0.01594 -0.27737 68 O 0.00279 0.11746 -0.17820 69 O -0.00149 -0.07938 -0.06220 70 O -0.13822 -0.09056 0.03941 71 Ti 0.01004 0.21624 0.00728 72 Ti -0.00505 -2.26306 -1.77671 73 Ti 0.01214 1.94554 -1.51106 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197873 0.003216 20.155750 ( 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 -0.006105 0.004999 23.359986 ( 0.0000, 0.0000, 0.0000) 9 O 3.201842 -0.004278 22.772257 ( 0.0000, 0.0000, 0.0000) 10 O 1.253372 1.549413 21.413057 ( 0.0000, 0.0000, 0.0000) 11 O 5.143547 1.548299 21.412145 ( 0.0000, 0.0000, 0.0000) 12 O -0.002189 0.027006 25.724377 ( 0.0000, 0.0000, 0.0000) 13 O 4.427501 1.573331 24.666845 ( 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 3.197354 3.112368 20.173813 ( 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 -0.007634 3.056388 23.370753 ( 0.0000, 0.0000, 0.0000) 23 O 3.202745 3.114240 22.728868 ( 0.0000, 0.0000, 0.0000) 24 O 1.230715 4.670607 21.436504 ( 0.0000, 0.0000, 0.0000) 25 O 5.164872 4.670761 21.430584 ( 0.0000, 0.0000, 0.0000) 26 O -0.000442 3.113172 25.936161 ( 0.0000, 0.0000, 0.0000) 27 O 4.486970 4.650595 24.723359 ( 0.0000, 0.0000, 0.0000) 28 O 1.899690 4.651995 24.700762 ( 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 3.198054 6.221984 20.176806 ( 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 -0.008094 6.306975 23.426403 ( 0.0000, 0.0000, 0.0000) 38 O 3.201198 6.233900 22.541838 ( 0.0000, 0.0000, 0.0000) 39 O 1.233015 7.784882 21.409953 ( 0.0000, 0.0000, 0.0000) 40 O 5.163861 7.784690 21.407018 ( 0.0000, 0.0000, 0.0000) 41 O 4.440019 7.743464 24.765706 ( 0.0000, 0.0000, 0.0000) 42 O 1.943915 7.742939 24.754291 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000515 0.007985 21.398415 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198878 1.545525 21.472827 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191780 -0.025580 24.906669 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004716 1.572379 24.637224 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000058 3.109877 21.425099 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198479 4.659370 21.455978 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192020 3.100238 24.891746 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000087 6.223044 21.432928 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199155 7.799569 21.457948 ( 0.0000, 0.0000, 0.0000) 67 O 3.170905 6.138220 26.828298 ( 0.0000, 0.0000, 0.0000) 68 O 3.171543 3.039229 26.587291 ( 0.0000, 0.0000, 0.0000) 69 O 3.180730 0.130664 26.589986 ( 0.0000, 0.0000, 0.0000) 70 O 1.958910 1.571297 24.647518 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191059 6.173767 25.166923 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001650 4.553712 24.969937 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004455 7.859440 24.627477 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:28:08 -1.85 +inf -534.977460 4 1 iter: 2 15:29:10 -2.56 -2.64 -537.606414 3 1 iter: 3 15:30:12 -2.87 -1.91 -534.960999 3 1 iter: 4 15:31:13 -3.59 -2.55 -534.912687 3 1 iter: 5 15:32:14 -3.89 -2.91 -534.897992 3 1 iter: 6 15:33:15 -3.91 -3.02 -534.891758 3 1 iter: 7 15:34:16 -3.97 -2.90 -534.887251 3 1 iter: 8 15:35:17 -4.10 -3.00 -534.891758 3 1 iter: 9 15:36:18 -4.71 -3.33 -534.888354 3 1 iter: 10 15:37:19 -4.65 -3.22 -534.898700 3 1 iter: 11 15:38:21 -4.94 -3.19 -534.891046 3 1 iter: 12 15:39:23 -4.88 -3.51 -534.886713 2 1 iter: 13 15:40:24 -5.09 -3.47 -534.889394 2 1 iter: 14 15:41:25 -5.07 -3.78 -534.888824 3 1 iter: 15 15:42:26 -5.71 -3.86 -534.887981 2 1 iter: 16 15:43:27 -6.03 -3.97 -534.889512 2 1 iter: 17 15:44:28 -6.57 -3.94 -534.889362 2 1 iter: 18 15:45:29 -6.26 -3.98 -534.888331 2 1 iter: 19 15:46:31 -6.02 -4.26 -534.889287 2 1 iter: 20 15:47:32 -6.36 -4.14 -534.888579 2 1 iter: 21 15:48:33 -6.62 -4.28 -534.888275 2 1 iter: 22 15:49:34 -7.05 -4.33 -534.888295 2 1 iter: 23 15:50:35 -7.05 -4.50 -534.888330 2 1 iter: 24 15:51:37 -6.91 -4.61 -534.888027 2 1 iter: 25 15:52:38 -7.54 -4.38 -534.888509 2 1 Converged after 25 iterations. Dipole moment: (-54.890439, -56.465448, -0.401848) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.304214 Potential: -588.985711 External: +0.000000 XC: -396.139418 Entropy (-ST): -1.752938 Local: +24.808875 -------------------------- Free energy: -535.764978 Extrapolated: -534.888509 Dipole-layer corrected work functions: 5.685445, 6.904617 eV Fermi level: -6.29503 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.37296 0.45702 0 335 -6.32341 0.38032 0 336 -6.27404 0.29848 0 337 -6.24023 0.24422 1 334 -6.34487 0.41472 1 335 -6.32911 0.38959 1 336 -6.29760 0.33761 1 337 -6.28626 0.31872 No gap Forces in eV/Ang: 0 O -0.00007 -0.00689 -0.35026 1 O 0.00002 -0.00063 0.48963 2 O -0.46094 -0.00047 -0.66478 3 O 0.46083 -0.00035 -0.66472 4 O -0.00195 0.00064 0.02690 5 O 0.00627 0.06005 0.19896 6 O 0.01045 0.02019 -0.07265 7 O -0.01014 0.01946 -0.07207 8 O 0.00983 -0.18914 -0.10941 9 O -0.00110 -0.03668 0.22163 10 O -0.07009 0.01592 0.06628 11 O 0.06408 0.02216 0.05104 12 O -0.00549 0.20145 1.31261 13 O 0.11878 -0.12873 -0.00260 14 O 0.00029 0.00711 -0.34647 15 O 0.00038 0.00996 0.50363 16 O -0.45537 -0.00550 -0.65398 17 O 0.45520 -0.00565 -0.65417 18 O -0.00002 -0.00996 -0.00957 19 O 0.00528 -0.07965 0.42418 20 O -0.04379 -0.01678 -0.02215 21 O 0.04368 -0.01601 -0.02093 22 O -0.01017 0.47716 0.39104 23 O -0.01455 0.08039 0.22275 24 O -0.00736 0.03725 -0.03910 25 O 0.01123 0.03818 -0.01235 26 O 0.00987 -0.01944 0.40018 27 O 0.16095 0.41971 0.32653 28 O -0.16767 0.41395 0.33124 29 O 0.00030 -0.00916 -0.35329 30 O -0.00022 -0.00921 0.54808 31 O -0.45835 0.00767 -0.65879 32 O 0.45832 0.00785 -0.65890 33 O -0.00512 -0.00577 0.00832 34 O 0.00873 -0.02333 0.45932 35 O -0.04252 0.00301 -0.04094 36 O 0.04223 0.00302 -0.03973 37 O 0.00289 -0.15601 0.80071 38 O -0.01094 -0.01075 -0.02081 39 O -0.03568 -0.05183 -0.02693 40 O 0.03193 -0.04590 -0.02168 41 O 0.24411 -0.31988 0.30992 42 O -0.25666 -0.27918 0.29840 43 O -0.00012 0.00918 1.44460 44 O 0.00007 -0.01339 1.42887 45 O 0.00011 0.00078 1.40141 46 Ru 0.00016 -0.00321 1.63156 47 Ru 0.00030 0.00954 -2.40912 48 Ru -0.00004 0.05152 0.24490 49 Ru -0.00150 0.02043 -0.34830 50 Ru 0.00137 0.03163 -0.56293 51 Ru -0.00311 0.00066 0.01111 52 Ru 0.00265 -0.15253 -0.01005 53 Ru -0.00142 -0.27698 -0.14064 54 Ru 0.00019 -0.00194 1.62954 55 Ru 0.00005 0.05417 -2.37637 56 Ru -0.00138 -0.07554 0.36364 57 Ru -0.00240 0.07280 -0.27400 58 Ru -0.00051 0.03081 -0.07068 59 Ru -0.00210 0.01126 0.02079 60 Ru 0.00044 0.14829 0.06405 61 Ru 0.00024 0.00478 1.63129 62 Ru 0.00010 -0.06430 -2.39243 63 Ru 0.00094 0.04991 0.30021 64 Ru -0.00222 -0.05926 -0.27045 65 Ru -0.00040 0.06537 0.24055 66 Ru -0.00227 -0.02672 0.04278 67 O 0.02105 0.02666 -0.32806 68 O 0.00733 0.12232 -0.26887 69 O -0.00160 -0.08472 -0.08854 70 O -0.11441 -0.11514 0.02009 71 Ti 0.00497 0.10182 0.14042 72 Ti -0.00947 -1.83857 -1.92829 73 Ti 0.00742 1.55929 -1.42234 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197845 0.003221 20.156183 ( 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 -0.005988 0.002475 23.357350 ( 0.0000, 0.0000, 0.0000) 9 O 3.201765 -0.004683 22.775522 ( 0.0000, 0.0000, 0.0000) 10 O 1.252638 1.549464 21.414022 ( 0.0000, 0.0000, 0.0000) 11 O 5.144171 1.548445 21.412858 ( 0.0000, 0.0000, 0.0000) 12 O -0.002233 0.029394 25.743090 ( 0.0000, 0.0000, 0.0000) 13 O 4.429222 1.572040 24.667062 ( 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 3.197354 3.112252 20.173691 ( 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 -0.007687 3.063458 23.377256 ( 0.0000, 0.0000, 0.0000) 23 O 3.202493 3.115365 22.732048 ( 0.0000, 0.0000, 0.0000) 24 O 1.230354 4.671328 21.436017 ( 0.0000, 0.0000, 0.0000) 25 O 5.165261 4.671488 21.430512 ( 0.0000, 0.0000, 0.0000) 26 O -0.000295 3.118523 25.939260 ( 0.0000, 0.0000, 0.0000) 27 O 4.493232 4.657750 24.728361 ( 0.0000, 0.0000, 0.0000) 28 O 1.893337 4.659040 24.705744 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197973 6.221861 20.176857 ( 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 -0.008116 6.304316 23.441250 ( 0.0000, 0.0000, 0.0000) 38 O 3.201034 6.233742 22.541596 ( 0.0000, 0.0000, 0.0000) 39 O 1.232374 7.784210 21.409677 ( 0.0000, 0.0000, 0.0000) 40 O 5.164427 7.784131 21.406793 ( 0.0000, 0.0000, 0.0000) 41 O 4.445043 7.737237 24.770423 ( 0.0000, 0.0000, 0.0000) 42 O 1.938617 7.737271 24.758599 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000579 0.008053 21.391466 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198845 1.545531 21.472795 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191814 -0.025463 24.906004 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004788 1.564469 24.634216 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000065 3.111051 21.423895 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198448 4.659564 21.456068 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192104 3.098580 24.889844 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000129 6.222871 21.433211 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199113 7.799070 21.458480 ( 0.0000, 0.0000, 0.0000) 67 O 3.171187 6.138522 26.826757 ( 0.0000, 0.0000, 0.0000) 68 O 3.171580 3.040788 26.586408 ( 0.0000, 0.0000, 0.0000) 69 O 3.180697 0.129583 26.589277 ( 0.0000, 0.0000, 0.0000) 70 O 1.957218 1.570182 24.648029 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191230 6.176927 25.165100 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001784 4.523363 24.943882 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004255 7.885320 24.607342 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:54:49 -1.91 +inf -535.257293 4 1 iter: 2 15:55:51 -2.42 -2.65 -540.335036 4 1 iter: 3 15:56:52 -2.70 -1.72 -535.438519 4 1 iter: 4 15:57:54 -3.43 -2.38 -535.171064 3 1 iter: 5 15:58:55 -3.94 -2.93 -535.160990 3 1 iter: 6 15:59:56 -4.05 -2.99 -535.139660 3 1 iter: 7 16:00:57 -4.39 -2.91 -535.129160 3 1 iter: 8 16:01:59 -4.67 -2.92 -535.123961 3 1 iter: 9 16:03:00 -4.40 -3.10 -535.152852 3 1 iter: 10 16:04:01 -4.74 -2.89 -535.122813 3 1 iter: 11 16:05:03 -4.99 -3.40 -535.119317 3 1 iter: 12 16:06:04 -4.65 -3.31 -535.136614 3 1 iter: 13 16:07:05 -4.74 -3.12 -535.129712 3 1 iter: 14 16:08:06 -4.89 -3.27 -535.124723 2 1 iter: 15 16:09:07 -5.41 -3.56 -535.122740 2 1 iter: 16 16:10:08 -5.64 -3.76 -535.120750 3 1 iter: 17 16:11:09 -5.97 -3.82 -535.122114 2 1 iter: 18 16:12:11 -6.06 -3.92 -535.120477 2 1 iter: 19 16:13:12 -6.45 -4.03 -535.121738 2 1 iter: 20 16:14:14 -6.42 -4.07 -535.120977 2 1 iter: 21 16:15:16 -6.35 -4.29 -535.120807 2 1 iter: 22 16:16:18 -6.66 -4.31 -535.120921 2 1 iter: 23 16:17:19 -6.95 -4.24 -535.121279 2 1 iter: 24 16:18:21 -7.07 -4.34 -535.120762 2 1 iter: 25 16:19:22 -7.08 -4.34 -535.121107 2 1 iter: 26 16:20:24 -7.10 -4.59 -535.121137 2 1 iter: 27 16:21:26 -7.37 -4.64 -535.120979 2 1 iter: 28 16:22:28 -7.48 -4.67 -535.121117 2 1 Converged after 28 iterations. Dipole moment: (-54.903188, -56.320339, -0.427686) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.940618 Potential: -590.549846 External: +0.000000 XC: -396.455752 Entropy (-ST): -1.748518 Local: +24.818121 -------------------------- Free energy: -535.995376 Extrapolated: -535.121117 Dipole-layer corrected work functions: 5.685556, 6.983119 eV Fermi level: -6.33434 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.41913 0.46675 0 335 -6.36208 0.37927 0 336 -6.30684 0.28778 0 337 -6.28025 0.24532 1 334 -6.38308 0.41300 1 335 -6.36805 0.38899 1 336 -6.33841 0.34012 1 337 -6.32561 0.31880 No gap Forces in eV/Ang: 0 O -0.00011 -0.00880 -0.35033 1 O 0.00003 -0.00106 0.49089 2 O -0.46051 -0.00064 -0.66419 3 O 0.46042 -0.00051 -0.66416 4 O -0.00182 0.00201 0.02806 5 O 0.00655 0.05971 0.16022 6 O 0.00819 0.01946 -0.07175 7 O -0.00790 0.01876 -0.07114 8 O 0.01705 -0.08894 -0.18508 9 O -0.00661 -0.04208 0.19955 10 O -0.07609 0.03090 0.06299 11 O 0.07187 0.03680 0.05091 12 O 0.00714 0.25067 1.20547 13 O 0.09399 -0.14523 -0.02361 14 O 0.00028 0.00629 -0.34239 15 O 0.00040 0.01081 0.50459 16 O -0.45476 -0.00535 -0.65331 17 O 0.45459 -0.00549 -0.65349 18 O -0.00010 -0.01163 -0.00405 19 O 0.00522 -0.07413 0.42002 20 O -0.04351 -0.01664 -0.02170 21 O 0.04345 -0.01597 -0.02064 22 O -0.00094 0.45323 0.31851 23 O -0.01127 0.08162 0.20436 24 O 0.00148 0.02618 -0.03015 25 O 0.00263 0.02721 -0.00777 26 O 0.00936 -0.45546 0.62487 27 O -0.08677 0.36090 0.28950 28 O 0.10009 0.34889 0.30952 29 O 0.00031 -0.00829 -0.34933 30 O -0.00019 -0.00936 0.55040 31 O -0.45714 0.00760 -0.65821 32 O 0.45708 0.00776 -0.65830 33 O -0.00449 -0.00332 0.01033 34 O 0.00856 -0.03429 0.47927 35 O -0.04318 0.00336 -0.03998 36 O 0.04288 0.00344 -0.03890 37 O -0.00642 -0.17144 0.55716 38 O -0.01017 -0.01020 -0.03260 39 O -0.01874 -0.04524 -0.02984 40 O 0.01532 -0.04075 -0.02307 41 O 0.18398 -0.14976 0.28811 42 O -0.17350 -0.11708 0.26613 43 O -0.00011 0.00884 1.44318 44 O 0.00008 -0.01343 1.42799 45 O 0.00011 0.00095 1.40050 46 Ru 0.00018 -0.00412 1.62915 47 Ru 0.00025 0.00918 -2.41207 48 Ru -0.00007 0.05133 0.24282 49 Ru -0.00155 0.02965 -0.35021 50 Ru -0.00122 0.04330 -0.57553 51 Ru -0.00371 0.00165 0.04193 52 Ru 0.00252 -0.28188 0.02926 53 Ru 0.00213 -0.10083 0.12139 54 Ru 0.00019 -0.00175 1.62609 55 Ru 0.00005 0.05491 -2.38001 56 Ru -0.00138 -0.07536 0.35844 57 Ru -0.00237 0.07072 -0.27605 58 Ru -0.00044 0.00110 -0.10265 59 Ru -0.00202 0.00787 0.03462 60 Ru -0.00169 0.30999 0.13987 61 Ru 0.00023 0.00546 1.62685 62 Ru 0.00011 -0.06464 -2.39645 63 Ru 0.00075 0.04970 0.29578 64 Ru -0.00217 -0.06402 -0.28164 65 Ru -0.00303 0.10659 0.39232 66 Ru -0.00215 -0.01676 0.05054 67 O 0.02410 0.03558 -0.34159 68 O 0.01098 0.12207 -0.33700 69 O -0.00209 -0.08374 -0.10922 70 O -0.09012 -0.12661 -0.00256 71 Ti 0.00090 0.01089 0.24395 72 Ti -0.00944 -1.42675 -2.00679 73 Ti -0.00026 1.21350 -1.41262 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197816 0.003243 20.156667 ( 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 -0.005773 0.001074 23.353449 ( 0.0000, 0.0000, 0.0000) 9 O 3.201595 -0.005151 22.778739 ( 0.0000, 0.0000, 0.0000) 10 O 1.251839 1.549671 21.415016 ( 0.0000, 0.0000, 0.0000) 11 O 5.144871 1.548750 21.413614 ( 0.0000, 0.0000, 0.0000) 12 O -0.002101 0.032376 25.761576 ( 0.0000, 0.0000, 0.0000) 13 O 4.430771 1.570564 24.667081 ( 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 3.197354 3.112112 20.173632 ( 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 -0.007597 3.070760 23.383494 ( 0.0000, 0.0000, 0.0000) 23 O 3.202256 3.116571 22.735213 ( 0.0000, 0.0000, 0.0000) 24 O 1.230033 4.671997 21.435624 ( 0.0000, 0.0000, 0.0000) 25 O 5.165611 4.672164 21.430514 ( 0.0000, 0.0000, 0.0000) 26 O -0.000143 3.120161 25.944630 ( 0.0000, 0.0000, 0.0000) 27 O 4.497731 4.664875 24.733287 ( 0.0000, 0.0000, 0.0000) 28 O 1.889027 4.665962 24.710865 ( 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 3.197893 6.221753 20.176920 ( 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 -0.008234 6.301211 23.454662 ( 0.0000, 0.0000, 0.0000) 38 O 3.200867 6.233579 22.541224 ( 0.0000, 0.0000, 0.0000) 39 O 1.231873 7.783582 21.409374 ( 0.0000, 0.0000, 0.0000) 40 O 5.164849 7.783612 21.406560 ( 0.0000, 0.0000, 0.0000) 41 O 4.450058 7.732377 24.775244 ( 0.0000, 0.0000, 0.0000) 42 O 1.933678 7.732883 24.762824 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000624 0.008185 21.384112 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198806 1.545542 21.473092 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191844 -0.026435 24.905671 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004830 1.557380 24.633984 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000073 3.112076 21.422175 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198415 4.659745 21.456276 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192177 3.098044 24.888361 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000152 6.222958 21.434730 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199066 7.798632 21.459117 ( 0.0000, 0.0000, 0.0000) 67 O 3.171519 6.138932 26.825319 ( 0.0000, 0.0000, 0.0000) 68 O 3.171652 3.042417 26.585043 ( 0.0000, 0.0000, 0.0000) 69 O 3.180653 0.128471 26.588371 ( 0.0000, 0.0000, 0.0000) 70 O 1.955688 1.568949 24.648340 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191376 6.179509 25.163928 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001917 4.495094 24.915583 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004133 7.909368 24.585848 ( 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 16:24:40 -1.93 +inf -535.534231 4 1 iter: 2 16:25:42 -2.19 -2.51 -549.349000 3 1 iter: 3 16:26:44 -2.47 -1.56 -535.436475 4 1 iter: 4 16:27:46 -3.17 -2.61 -535.396574 3 1 iter: 5 16:28:48 -3.84 -2.82 -535.348839 3 1 iter: 6 16:29:49 -4.15 -2.96 -535.327508 3 1 iter: 7 16:30:51 -4.36 -3.15 -535.322763 3 1 iter: 8 16:31:53 -4.56 -3.13 -535.331476 3 1 iter: 9 16:32:54 -4.41 -3.31 -535.344201 3 1 iter: 10 16:33:57 -4.82 -3.00 -535.322569 2 1 iter: 11 16:34:59 -4.66 -3.29 -535.333571 2 1 iter: 12 16:36:01 -4.83 -3.23 -535.339987 3 1 iter: 13 16:37:02 -4.86 -3.08 -535.327738 2 1 iter: 14 16:38:04 -5.06 -3.49 -535.323868 2 1 iter: 15 16:39:05 -5.63 -3.96 -535.324434 2 1 iter: 16 16:40:05 -5.84 -3.93 -535.323806 2 1 iter: 17 16:41:06 -5.84 -4.15 -535.323216 2 1 iter: 18 16:42:07 -6.17 -4.12 -535.324153 2 1 iter: 19 16:43:08 -6.41 -4.18 -535.323685 2 1 iter: 20 16:44:09 -6.60 -4.30 -535.323155 2 1 iter: 21 16:45:10 -6.95 -4.11 -535.323527 2 1 iter: 22 16:46:12 -7.01 -4.39 -535.323806 2 1 iter: 23 16:47:13 -6.94 -4.41 -535.323337 2 1 iter: 24 16:48:14 -7.25 -4.35 -535.323619 2 1 iter: 25 16:49:15 -7.52 -4.50 -535.323708 2 1 Converged after 25 iterations. Dipole moment: (-54.931086, -56.233748, -0.453802) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.134856 Potential: -591.735819 External: +0.000000 XC: -396.678928 Entropy (-ST): -1.746237 Local: +24.829301 -------------------------- Free energy: -536.196826 Extrapolated: -535.323708 Dipole-layer corrected work functions: 5.684687, 7.061482 eV Fermi level: -6.37308 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.46245 0.47310 0 335 -6.40035 0.37850 0 336 -6.34175 0.28153 0 337 -6.31972 0.24644 1 334 -6.42044 0.41081 1 335 -6.40663 0.38873 1 336 -6.37908 0.34332 1 337 -6.36437 0.31882 No gap Forces in eV/Ang: 0 O -0.00015 -0.00980 -0.34762 1 O 0.00004 -0.00144 0.49335 2 O -0.46000 -0.00080 -0.66302 3 O 0.45993 -0.00067 -0.66302 4 O -0.00168 0.00126 0.02926 5 O 0.00672 0.06097 0.11050 6 O 0.00588 0.01859 -0.06897 7 O -0.00560 0.01793 -0.06835 8 O 0.02410 0.05296 -0.29282 9 O -0.01303 -0.04421 0.16770 10 O -0.07471 0.04596 0.05172 11 O 0.07223 0.05153 0.04342 12 O 0.00352 0.24230 1.07081 13 O 0.07160 -0.15323 -0.03793 14 O 0.00026 0.00649 -0.33748 15 O 0.00040 0.01158 0.50653 16 O -0.45407 -0.00541 -0.65212 17 O 0.45389 -0.00554 -0.65229 18 O -0.00020 -0.01137 0.00261 19 O 0.00514 -0.06727 0.41699 20 O -0.04384 -0.01641 -0.01982 21 O 0.04381 -0.01581 -0.01888 22 O 0.01425 0.36563 0.20045 23 O -0.01025 0.08300 0.18857 24 O 0.00524 0.01678 -0.02113 25 O -0.00104 0.01787 -0.00266 26 O 0.00832 -0.75754 0.74170 27 O -0.30504 0.27009 0.28079 28 O 0.32729 0.26677 0.27070 29 O 0.00032 -0.00726 -0.34366 30 O -0.00014 -0.00946 0.55379 31 O -0.45603 0.00768 -0.65698 32 O 0.45595 0.00781 -0.65705 33 O -0.00388 -0.00071 0.01176 34 O 0.00840 -0.03896 0.50193 35 O -0.04401 0.00371 -0.03739 36 O 0.04372 0.00382 -0.03644 37 O -0.00757 -0.15249 0.39088 38 O -0.00931 -0.00949 -0.03853 39 O -0.00499 -0.03882 -0.03091 40 O 0.00188 -0.03563 -0.02313 41 O 0.12685 0.02095 0.25412 42 O -0.10778 0.03872 0.22089 43 O -0.00009 0.00884 1.44475 44 O 0.00009 -0.01360 1.42988 45 O 0.00011 0.00103 1.40262 46 Ru 0.00019 -0.00445 1.62800 47 Ru 0.00020 0.00900 -2.40886 48 Ru -0.00010 0.05170 0.24470 49 Ru -0.00159 0.03868 -0.35249 50 Ru -0.00322 0.05902 -0.55943 51 Ru -0.00424 0.00098 0.06975 52 Ru 0.00321 -0.37868 0.05234 53 Ru 0.00613 0.05600 0.38698 54 Ru 0.00019 -0.00186 1.62454 55 Ru 0.00004 0.05497 -2.37690 56 Ru -0.00137 -0.07609 0.35720 57 Ru -0.00231 0.07008 -0.27293 58 Ru -0.00005 -0.03167 -0.13620 59 Ru -0.00192 -0.00151 0.04603 60 Ru -0.00180 0.43221 0.18360 61 Ru 0.00022 0.00569 1.62434 62 Ru 0.00011 -0.06456 -2.39358 63 Ru 0.00054 0.04974 0.29548 64 Ru -0.00212 -0.07465 -0.28835 65 Ru -0.00523 0.12833 0.49421 66 Ru -0.00244 0.00100 0.05497 67 O 0.02581 0.04340 -0.33692 68 O 0.01380 0.11947 -0.37461 69 O -0.00283 -0.08004 -0.11483 70 O -0.06897 -0.12863 -0.01640 71 Ti -0.00134 -0.05817 0.32657 72 Ti -0.00809 -1.15100 -2.17416 73 Ti -0.00256 0.83333 -1.18025 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197789 0.003254 20.157171 ( 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 -0.005480 0.001275 23.348264 ( 0.0000, 0.0000, 0.0000) 9 O 3.201345 -0.005621 22.781620 ( 0.0000, 0.0000, 0.0000) 10 O 1.251092 1.550024 21.415882 ( 0.0000, 0.0000, 0.0000) 11 O 5.145534 1.549198 21.414281 ( 0.0000, 0.0000, 0.0000) 12 O -0.002025 0.035075 25.778586 ( 0.0000, 0.0000, 0.0000) 13 O 4.432109 1.569060 24.666984 ( 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 3.197353 3.111980 20.173646 ( 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 -0.007317 3.077081 23.388526 ( 0.0000, 0.0000, 0.0000) 23 O 3.202019 3.117793 22.738235 ( 0.0000, 0.0000, 0.0000) 24 O 1.229721 4.672591 21.435331 ( 0.0000, 0.0000, 0.0000) 25 O 5.165951 4.672766 21.430582 ( 0.0000, 0.0000, 0.0000) 26 O -0.000000 3.119547 25.950675 ( 0.0000, 0.0000, 0.0000) 27 O 4.500444 4.671122 24.738222 ( 0.0000, 0.0000, 0.0000) 28 O 1.886603 4.672120 24.715613 ( 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 3.197819 6.221668 20.176990 ( 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 -0.008331 6.298319 23.466801 ( 0.0000, 0.0000, 0.0000) 38 O 3.200709 6.233424 22.540816 ( 0.0000, 0.0000, 0.0000) 39 O 1.231495 7.783020 21.409077 ( 0.0000, 0.0000, 0.0000) 40 O 5.165150 7.783148 21.406338 ( 0.0000, 0.0000, 0.0000) 41 O 4.454712 7.729145 24.779738 ( 0.0000, 0.0000, 0.0000) 42 O 1.929224 7.729937 24.766587 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000655 0.008451 21.377044 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198762 1.545539 21.473653 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191882 -0.028123 24.905497 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004833 1.551467 24.636427 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000075 3.112819 21.420067 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198382 4.659828 21.456569 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192258 3.098353 24.887123 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000156 6.223121 21.436917 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199015 7.798379 21.459783 ( 0.0000, 0.0000, 0.0000) 67 O 3.171864 6.139414 26.824076 ( 0.0000, 0.0000, 0.0000) 68 O 3.171746 3.044011 26.583493 ( 0.0000, 0.0000, 0.0000) 69 O 3.180600 0.127410 26.587479 ( 0.0000, 0.0000, 0.0000) 70 O 1.954350 1.567751 24.648544 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191509 6.181576 25.163399 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002028 4.468806 24.885434 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004027 7.929809 24.567018 ( 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 16:51:27 -1.97 +inf -535.562207 4 1 iter: 2 16:52:28 -2.72 -2.67 -536.905991 4 1 iter: 3 16:53:29 -2.96 -2.05 -535.787518 3 1 iter: 4 16:54:31 -3.51 -2.32 -535.514467 3 1 iter: 5 16:55:31 -4.06 -3.11 -535.496351 3 1 iter: 6 16:56:32 -4.23 -3.14 -535.497309 3 1 iter: 7 16:57:34 -4.51 -2.90 -535.492533 3 1 iter: 8 16:58:35 -4.58 -3.01 -535.489152 3 1 iter: 9 16:59:36 -5.07 -3.31 -535.491959 3 1 iter: 10 17:00:37 -4.87 -3.25 -535.500840 2 1 iter: 11 17:01:38 -5.36 -3.24 -535.492064 2 1 iter: 12 17:02:39 -4.97 -3.57 -535.492013 3 1 iter: 13 17:03:40 -5.14 -3.85 -535.493832 2 1 iter: 14 17:04:41 -5.78 -3.89 -535.492424 2 1 iter: 15 17:05:42 -6.04 -4.04 -535.492847 2 1 iter: 16 17:06:43 -6.18 -4.00 -535.494255 3 1 iter: 17 17:07:44 -6.47 -3.90 -535.493358 2 1 iter: 18 17:08:45 -6.40 -4.13 -535.493020 2 1 iter: 19 17:09:46 -6.65 -4.34 -535.493498 2 1 iter: 20 17:10:47 -6.73 -4.13 -535.492631 2 1 iter: 21 17:11:47 -6.86 -4.30 -535.492622 2 1 iter: 22 17:12:48 -7.17 -4.50 -535.492635 2 1 iter: 23 17:13:49 -7.07 -4.47 -535.492796 2 1 iter: 24 17:14:50 -7.18 -4.63 -535.492385 2 1 iter: 25 17:15:51 -7.67 -4.39 -535.492736 2 1 Converged after 25 iterations. Dipole moment: (-54.971781, -56.221002, -0.476858) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.948576 Potential: -592.563948 External: +0.000000 XC: -396.835715 Entropy (-ST): -1.745955 Local: +24.831328 -------------------------- Free energy: -536.365714 Extrapolated: -535.492736 Dipole-layer corrected work functions: 5.684560, 7.131305 eV Fermi level: -6.40793 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49937 0.47593 0 335 -6.43476 0.37778 0 336 -6.37603 0.28061 0 337 -6.35535 0.24765 1 334 -6.45403 0.40882 1 335 -6.44120 0.38828 1 336 -6.41560 0.34611 1 337 -6.39930 0.31896 No gap Forces in eV/Ang: 0 O -0.00017 -0.01021 -0.34508 1 O 0.00005 -0.00160 0.49571 2 O -0.46040 -0.00088 -0.66288 3 O 0.46034 -0.00076 -0.66290 4 O -0.00146 0.00229 0.02793 5 O 0.00678 0.06284 0.03731 6 O 0.00420 0.01759 -0.06796 7 O -0.00396 0.01698 -0.06734 8 O 0.01821 0.22005 -0.41206 9 O -0.01611 -0.04126 0.11639 10 O -0.06613 0.06048 0.03356 11 O 0.06512 0.06498 0.02929 12 O 0.00255 0.23350 0.85687 13 O 0.05121 -0.14789 -0.04500 14 O 0.00025 0.00837 -0.33451 15 O 0.00041 0.01211 0.50801 16 O -0.45447 -0.00575 -0.65203 17 O 0.45429 -0.00587 -0.65219 18 O -0.00026 -0.01192 0.00930 19 O 0.00503 -0.05975 0.40328 20 O -0.04443 -0.01641 -0.01982 21 O 0.04442 -0.01588 -0.01899 22 O 0.02330 0.19145 0.03880 23 O -0.01085 0.07732 0.16425 24 O 0.00725 0.00663 -0.00841 25 O -0.00334 0.00784 0.00612 26 O 0.00660 -0.93420 0.71573 27 O -0.46703 0.18068 0.24419 28 O 0.47005 0.18511 0.21975 29 O 0.00032 -0.00716 -0.33994 30 O -0.00011 -0.00958 0.55584 31 O -0.45603 0.00792 -0.65680 32 O 0.45594 0.00803 -0.65687 33 O -0.00308 0.00188 0.01006 34 O 0.00819 -0.03925 0.52324 35 O -0.04436 0.00448 -0.03664 36 O 0.04409 0.00462 -0.03579 37 O -0.03850 -0.14394 0.20079 38 O -0.00793 -0.00853 -0.03847 39 O 0.00710 -0.02983 -0.02639 40 O -0.00969 -0.02808 -0.01815 41 O 0.06212 0.15745 0.19886 42 O -0.05288 0.16106 0.17286 43 O -0.00007 0.00923 1.44433 44 O 0.00010 -0.01376 1.42950 45 O 0.00012 0.00078 1.40255 46 Ru 0.00019 -0.00420 1.62764 47 Ru 0.00016 0.00922 -2.41022 48 Ru -0.00014 0.05224 0.24444 49 Ru -0.00159 0.04636 -0.36007 50 Ru -0.00453 0.07443 -0.53209 51 Ru -0.00479 0.00232 0.09076 52 Ru 0.00403 -0.44991 0.06252 53 Ru 0.00969 0.15444 0.63308 54 Ru 0.00018 -0.00202 1.62439 55 Ru 0.00002 0.05448 -2.37831 56 Ru -0.00138 -0.07681 0.35409 57 Ru -0.00224 0.06915 -0.27044 58 Ru 0.00062 -0.06314 -0.17987 59 Ru -0.00207 -0.00561 0.04868 60 Ru -0.00136 0.52586 0.20516 61 Ru 0.00022 0.00536 1.62296 62 Ru 0.00010 -0.06436 -2.39485 63 Ru 0.00035 0.04950 0.29318 64 Ru -0.00206 -0.08688 -0.29653 65 Ru -0.00668 0.14011 0.56811 66 Ru -0.00309 0.01008 0.05170 67 O 0.02473 0.05098 -0.30956 68 O 0.01559 0.10445 -0.38913 69 O -0.00333 -0.07081 -0.11149 70 O -0.04899 -0.11801 -0.02171 71 Ti -0.00265 -0.10802 0.37770 72 Ti -0.00662 -0.91242 -2.10653 73 Ti -0.01274 0.40691 -0.80247 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197762 0.003280 20.157683 ( 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 -0.005267 0.003501 23.341385 ( 0.0000, 0.0000, 0.0000) 9 O 3.201050 -0.006074 22.784036 ( 0.0000, 0.0000, 0.0000) 10 O 1.250410 1.550573 21.416571 ( 0.0000, 0.0000, 0.0000) 11 O 5.146143 1.549834 21.414806 ( 0.0000, 0.0000, 0.0000) 12 O -0.001962 0.037778 25.793988 ( 0.0000, 0.0000, 0.0000) 13 O 4.433316 1.567536 24.666814 ( 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 3.197351 3.111831 20.173737 ( 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 -0.006924 3.081528 23.391850 ( 0.0000, 0.0000, 0.0000) 23 O 3.201754 3.119012 22.741160 ( 0.0000, 0.0000, 0.0000) 24 O 1.229415 4.673101 21.435171 ( 0.0000, 0.0000, 0.0000) 25 O 5.166285 4.673285 21.430761 ( 0.0000, 0.0000, 0.0000) 26 O 0.000130 3.117202 25.956364 ( 0.0000, 0.0000, 0.0000) 27 O 4.501539 4.676674 24.743003 ( 0.0000, 0.0000, 0.0000) 28 O 1.885523 4.677682 24.720044 ( 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 3.197749 6.221610 20.177038 ( 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 -0.008841 6.295365 23.477420 ( 0.0000, 0.0000, 0.0000) 38 O 3.200557 6.233271 22.540410 ( 0.0000, 0.0000, 0.0000) 39 O 1.231226 7.782524 21.408827 ( 0.0000, 0.0000, 0.0000) 40 O 5.165343 7.782738 21.406173 ( 0.0000, 0.0000, 0.0000) 41 O 4.458888 7.727237 24.783819 ( 0.0000, 0.0000, 0.0000) 42 O 1.925126 7.728162 24.770035 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000674 0.008928 21.369833 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198708 1.545551 21.474473 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191933 -0.030712 24.905396 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004793 1.546262 24.641800 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000070 3.113218 21.417303 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198345 4.659879 21.456889 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192347 3.099787 24.886141 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000145 6.223423 21.440085 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198951 7.798202 21.460431 ( 0.0000, 0.0000, 0.0000) 67 O 3.172210 6.140013 26.822912 ( 0.0000, 0.0000, 0.0000) 68 O 3.171866 3.045514 26.581576 ( 0.0000, 0.0000, 0.0000) 69 O 3.180538 0.126397 26.586581 ( 0.0000, 0.0000, 0.0000) 70 O 1.953141 1.566613 24.648724 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191634 6.183212 25.163572 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002123 4.443354 24.854576 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004054 7.946439 24.551800 ( 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 17:18:03 -2.01 +inf -535.702530 4 1 iter: 2 17:19:04 -2.64 -2.81 -537.436948 4 1 iter: 3 17:20:05 -2.93 -1.93 -536.018547 3 1 iter: 4 17:21:06 -3.60 -2.33 -535.676859 3 1 iter: 5 17:22:07 -4.04 -2.98 -535.658326 3 1 iter: 6 17:23:08 -4.29 -3.11 -535.644417 3 1 iter: 7 17:24:09 -4.57 -3.05 -535.638511 3 1 iter: 8 17:25:10 -4.93 -3.01 -535.637242 3 1 iter: 9 17:26:11 -4.95 -3.42 -535.633513 3 1 iter: 10 17:27:13 -4.73 -3.38 -535.636277 3 1 iter: 11 17:28:15 -4.81 -3.52 -535.648732 3 1 iter: 12 17:29:16 -5.12 -3.11 -535.634979 3 1 iter: 13 17:30:17 -5.33 -3.76 -535.634315 3 1 iter: 14 17:31:18 -5.45 -3.91 -535.636138 2 1 iter: 15 17:32:19 -5.80 -3.82 -535.635048 2 1 iter: 16 17:33:20 -6.34 -4.08 -535.635051 2 1 iter: 17 17:34:21 -6.33 -4.13 -535.635958 2 1 iter: 18 17:35:22 -6.24 -3.88 -535.634191 2 1 iter: 19 17:36:23 -6.54 -4.10 -535.634757 2 1 iter: 20 17:37:24 -6.65 -4.39 -535.634659 2 1 iter: 21 17:38:25 -6.56 -4.44 -535.634305 2 1 iter: 22 17:39:26 -6.59 -4.31 -535.634339 2 1 iter: 23 17:40:27 -6.87 -4.31 -535.634546 2 1 iter: 24 17:41:32 -7.23 -4.57 -535.634327 2 1 iter: 25 17:42:33 -7.31 -4.38 -535.634834 2 1 iter: 26 17:43:35 -7.46 -4.65 -535.634534 2 1 Converged after 26 iterations. Dipole moment: (-54.985263, -56.337873, -0.496082) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.749345 Potential: -593.388608 External: +0.000000 XC: -396.965847 Entropy (-ST): -1.746799 Local: +24.843975 -------------------------- Free energy: -536.507933 Extrapolated: -535.634534 Dipole-layer corrected work functions: 5.684842, 7.189914 eV Fermi level: -6.43738 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.52890 0.47604 0 335 -6.46370 0.37696 0 336 -6.40645 0.28219 0 337 -6.38562 0.24895 1 334 -6.48250 0.40728 1 335 -6.47030 0.38771 1 336 -6.44653 0.34857 1 337 -6.42884 0.31912 No gap Forces in eV/Ang: 0 O -0.00018 -0.00945 -0.34392 1 O 0.00006 -0.00142 0.49817 2 O -0.46014 -0.00096 -0.66289 3 O 0.46009 -0.00085 -0.66294 4 O -0.00130 0.00467 0.03035 5 O 0.00684 0.06482 -0.01249 6 O 0.00222 0.01683 -0.06743 7 O -0.00201 0.01624 -0.06684 8 O 0.00287 0.30611 -0.46852 9 O -0.01879 -0.04045 0.08611 10 O -0.05595 0.07293 0.01385 11 O 0.05565 0.07710 0.01252 12 O 0.00149 0.19034 0.72800 13 O 0.04103 -0.14631 -0.04447 14 O 0.00023 0.00979 -0.33308 15 O 0.00041 0.01209 0.50893 16 O -0.45443 -0.00640 -0.65211 17 O 0.45426 -0.00650 -0.65227 18 O -0.00028 -0.01278 0.01636 19 O 0.00489 -0.05122 0.39824 20 O -0.04533 -0.01633 -0.02003 21 O 0.04536 -0.01586 -0.01931 22 O 0.02296 0.14767 -0.02949 23 O -0.01430 0.07582 0.16445 24 O 0.00667 0.00055 0.00088 25 O -0.00286 0.00141 0.01361 26 O 0.00591 -0.99638 0.67484 27 O -0.53496 0.15443 0.23778 28 O 0.51506 0.17141 0.25058 29 O 0.00032 -0.00685 -0.33662 30 O -0.00007 -0.00959 0.55720 31 O -0.45562 0.00847 -0.65673 32 O 0.45551 0.00856 -0.65679 33 O -0.00255 0.00333 0.00978 34 O 0.00812 -0.03721 0.54297 35 O -0.04486 0.00498 -0.03614 36 O 0.04461 0.00515 -0.03540 37 O -0.01620 -0.12859 0.15664 38 O -0.00711 -0.00719 -0.03903 39 O 0.01551 -0.02726 -0.02495 40 O -0.01829 -0.02607 -0.01674 41 O 0.05044 0.22294 0.17857 42 O -0.04171 0.22218 0.16387 43 O -0.00005 0.01013 1.44368 44 O 0.00011 -0.01428 1.42891 45 O 0.00013 0.00046 1.40266 46 Ru 0.00020 -0.00334 1.62450 47 Ru 0.00012 0.00960 -2.41443 48 Ru -0.00016 0.05327 0.24388 49 Ru -0.00159 0.05429 -0.37245 50 Ru -0.00558 0.08246 -0.46378 51 Ru -0.00510 0.00233 0.10707 52 Ru 0.00326 -0.45546 0.07342 53 Ru 0.01276 0.23804 0.77139 54 Ru 0.00018 -0.00250 1.62197 55 Ru 0.00001 0.05347 -2.38184 56 Ru -0.00137 -0.07827 0.35164 57 Ru -0.00220 0.07292 -0.26636 58 Ru 0.00128 -0.08660 -0.23562 59 Ru -0.00220 -0.00816 0.04837 60 Ru -0.00218 0.55928 0.21385 61 Ru 0.00022 0.00469 1.61931 62 Ru 0.00009 -0.06378 -2.39813 63 Ru 0.00017 0.04945 0.29158 64 Ru -0.00207 -0.10484 -0.30362 65 Ru -0.00833 0.13749 0.57557 66 Ru -0.00339 0.01705 0.04279 67 O 0.02409 0.05554 -0.26639 68 O 0.01611 0.09285 -0.37909 69 O -0.00385 -0.06450 -0.10550 70 O -0.03891 -0.10991 -0.01814 71 Ti -0.00445 -0.14105 0.40387 72 Ti -0.00947 -0.70330 -1.96902 73 Ti -0.01245 0.12447 -0.57930 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197736 0.003343 20.158271 ( 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 -0.005265 0.006959 23.333337 ( 0.0000, 0.0000, 0.0000) 9 O 3.200703 -0.006559 22.786256 ( 0.0000, 0.0000, 0.0000) 10 O 1.249799 1.551344 21.417043 ( 0.0000, 0.0000, 0.0000) 11 O 5.146687 1.550695 21.415140 ( 0.0000, 0.0000, 0.0000) 12 O -0.001913 0.040086 25.809018 ( 0.0000, 0.0000, 0.0000) 13 O 4.434512 1.565872 24.666639 ( 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 3.197349 3.111656 20.173930 ( 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 -0.006526 3.085842 23.394566 ( 0.0000, 0.0000, 0.0000) 23 O 3.201417 3.120316 22.744370 ( 0.0000, 0.0000, 0.0000) 24 O 1.229087 4.673565 21.435113 ( 0.0000, 0.0000, 0.0000) 25 O 5.166644 4.673756 21.431049 ( 0.0000, 0.0000, 0.0000) 26 O 0.000262 3.113814 25.961943 ( 0.0000, 0.0000, 0.0000) 27 O 4.501764 4.682349 24.748110 ( 0.0000, 0.0000, 0.0000) 28 O 1.884975 4.683550 24.725361 ( 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 3.197681 6.221566 20.177091 ( 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 -0.009035 6.292412 23.488332 ( 0.0000, 0.0000, 0.0000) 38 O 3.200404 6.233124 22.539967 ( 0.0000, 0.0000, 0.0000) 39 O 1.231047 7.782005 21.408570 ( 0.0000, 0.0000, 0.0000) 40 O 5.165440 7.782306 21.406007 ( 0.0000, 0.0000, 0.0000) 41 O 4.463239 7.726010 24.787985 ( 0.0000, 0.0000, 0.0000) 42 O 1.920862 7.727033 24.773714 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000679 0.009571 21.362915 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198645 1.545562 21.475576 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191975 -0.033619 24.905450 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004707 1.541919 24.649337 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000054 3.113296 21.413549 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198303 4.659906 21.457230 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192425 3.101933 24.885374 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000108 6.223755 21.443703 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198879 7.798101 21.461002 ( 0.0000, 0.0000, 0.0000) 67 O 3.172576 6.140724 26.821999 ( 0.0000, 0.0000, 0.0000) 68 O 3.172005 3.046998 26.579454 ( 0.0000, 0.0000, 0.0000) 69 O 3.180464 0.125374 26.585661 ( 0.0000, 0.0000, 0.0000) 70 O 1.951945 1.565457 24.648977 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191739 6.184477 25.164351 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002269 4.418633 24.823131 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004078 7.960650 24.538202 ( 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 17:45:47 -2.02 +inf -535.982630 4 1 iter: 2 17:46:48 -2.12 -2.47 -552.942369 3 1 iter: 3 17:47:50 -2.42 -1.53 -535.873778 4 1 iter: 4 17:48:51 -3.00 -2.65 -535.817530 3 1 iter: 5 17:49:52 -3.77 -2.87 -535.791049 3 1 iter: 6 17:50:53 -4.16 -2.89 -535.772456 3 1 iter: 7 17:51:54 -4.57 -2.94 -535.764957 3 1 iter: 8 17:52:55 -4.56 -3.03 -535.760774 3 1 iter: 9 17:53:56 -4.63 -3.39 -535.765153 3 1 iter: 10 17:54:57 -5.07 -3.26 -535.757478 3 1 iter: 11 17:55:58 -4.74 -3.38 -535.763397 2 1 iter: 12 17:57:00 -5.09 -3.42 -535.763516 3 1 iter: 13 17:58:01 -5.18 -3.38 -535.758756 2 1 iter: 14 17:59:02 -5.40 -3.86 -535.759230 2 1 iter: 15 18:00:03 -5.85 -3.94 -535.759105 2 1 iter: 16 18:01:04 -6.08 -3.99 -535.757920 2 1 iter: 17 18:02:05 -6.61 -4.03 -535.758950 2 1 iter: 18 18:03:06 -6.52 -4.15 -535.758707 2 1 iter: 19 18:04:07 -6.72 -4.20 -535.758085 2 1 iter: 20 18:05:08 -6.49 -4.16 -535.758586 2 1 iter: 21 18:06:09 -6.30 -4.44 -535.758405 2 1 iter: 22 18:07:11 -6.47 -4.47 -535.758145 2 1 iter: 23 18:08:12 -6.87 -4.29 -535.758738 2 1 iter: 24 18:09:13 -7.05 -4.57 -535.758469 2 1 iter: 25 18:10:14 -7.18 -4.61 -535.758143 2 1 iter: 26 18:11:15 -7.49 -4.32 -535.758468 2 1 Converged after 26 iterations. Dipole moment: (-55.002424, -56.517103, -0.513403) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.356498 Potential: -594.029505 External: +0.000000 XC: -397.063473 Entropy (-ST): -1.748285 Local: +24.852155 -------------------------- Free energy: -536.632610 Extrapolated: -535.758468 Dipole-layer corrected work functions: 5.684919, 7.242539 eV Fermi level: -6.46373 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55369 0.47392 0 335 -6.48975 0.37646 0 336 -6.43552 0.28663 0 337 -6.41288 0.25036 1 334 -6.50814 0.40616 1 335 -6.49634 0.38721 1 336 -6.47455 0.35134 1 337 -6.45552 0.31966 No gap Forces in eV/Ang: 0 O -0.00018 -0.00964 -0.34138 1 O 0.00007 -0.00336 0.50181 2 O -0.45940 -0.00145 -0.66288 3 O 0.45936 -0.00133 -0.66294 4 O -0.00107 0.00527 0.03024 5 O 0.00693 0.06656 -0.07737 6 O 0.00075 0.01590 -0.06505 7 O -0.00057 0.01535 -0.06450 8 O -0.00955 0.37900 -0.46265 9 O -0.01996 -0.03955 0.04992 10 O -0.03968 0.08447 -0.00946 11 O 0.04001 0.08798 -0.00804 12 O -0.00332 0.16194 0.57711 13 O 0.02902 -0.13056 -0.03625 14 O 0.00022 0.01347 -0.33036 15 O 0.00042 0.01338 0.51113 16 O -0.45399 -0.00578 -0.65206 17 O 0.45382 -0.00588 -0.65221 18 O -0.00033 -0.01216 0.02334 19 O 0.00478 -0.04261 0.38118 20 O -0.04650 -0.01578 -0.01894 21 O 0.04654 -0.01538 -0.01831 22 O 0.01251 0.01378 -0.17493 23 O -0.01741 0.06512 0.15188 24 O 0.00351 -0.00541 0.01144 25 O -0.00044 -0.00488 0.02245 26 O 0.00530 -1.01219 0.57568 27 O -0.57052 0.10100 0.19935 28 O 0.54188 0.12557 0.24591 29 O 0.00032 -0.00765 -0.33407 30 O -0.00003 -0.00884 0.55884 31 O -0.45471 0.00819 -0.65639 32 O 0.45459 0.00827 -0.65644 33 O -0.00189 0.00497 0.00899 34 O 0.00786 -0.03432 0.56491 35 O -0.04527 0.00526 -0.03430 36 O 0.04505 0.00545 -0.03364 37 O 0.01311 -0.10572 0.07021 38 O -0.00622 -0.00573 -0.03573 39 O 0.02065 -0.02269 -0.01910 40 O -0.02357 -0.02266 -0.01107 41 O 0.02090 0.28688 0.13820 42 O -0.01039 0.27879 0.14209 43 O -0.00003 0.00865 1.44273 44 O 0.00012 -0.01305 1.42824 45 O 0.00015 0.00081 1.40178 46 Ru 0.00020 -0.00466 1.62108 47 Ru 0.00006 0.00931 -2.41444 48 Ru -0.00019 0.05356 0.24530 49 Ru -0.00161 0.05823 -0.38536 50 Ru -0.00635 0.08934 -0.39054 51 Ru -0.00547 0.00349 0.11985 52 Ru 0.00309 -0.45554 0.07084 53 Ru 0.01321 0.26549 0.88065 54 Ru 0.00018 -0.00135 1.61959 55 Ru -0.00001 0.05466 -2.38359 56 Ru -0.00136 -0.07931 0.35153 57 Ru -0.00210 0.07984 -0.26046 58 Ru 0.00169 -0.10777 -0.28216 59 Ru -0.00243 -0.01203 0.05190 60 Ru -0.00288 0.59244 0.19902 61 Ru 0.00022 0.00460 1.61605 62 Ru 0.00008 -0.06479 -2.40054 63 Ru -0.00004 0.04975 0.29075 64 Ru -0.00208 -0.12268 -0.30857 65 Ru -0.00877 0.13283 0.57490 66 Ru -0.00393 0.02365 0.03653 67 O 0.02236 0.05976 -0.20581 68 O 0.01647 0.07303 -0.34896 69 O -0.00391 -0.05745 -0.09223 70 O -0.02915 -0.09303 -0.00783 71 Ti -0.00694 -0.15777 0.40919 72 Ti -0.00630 -0.48182 -1.76269 73 Ti -0.01013 -0.07856 -0.40476 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197709 0.003422 20.158920 ( 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 -0.005452 0.011788 23.324693 ( 0.0000, 0.0000, 0.0000) 9 O 3.200309 -0.007101 22.788197 ( 0.0000, 0.0000, 0.0000) 10 O 1.249333 1.552392 21.417218 ( 0.0000, 0.0000, 0.0000) 11 O 5.147087 1.551833 21.415206 ( 0.0000, 0.0000, 0.0000) 12 O -0.001938 0.042286 25.823617 ( 0.0000, 0.0000, 0.0000) 13 O 4.435679 1.564198 24.666554 ( 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 3.197346 3.111467 20.174245 ( 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 -0.006267 3.088636 23.395334 ( 0.0000, 0.0000, 0.0000) 23 O 3.200997 3.121608 22.747775 ( 0.0000, 0.0000, 0.0000) 24 O 1.228700 4.673978 21.435193 ( 0.0000, 0.0000, 0.0000) 25 O 5.167058 4.674172 21.431489 ( 0.0000, 0.0000, 0.0000) 26 O 0.000400 3.109365 25.966869 ( 0.0000, 0.0000, 0.0000) 27 O 4.501176 4.687789 24.753190 ( 0.0000, 0.0000, 0.0000) 28 O 1.885073 4.689318 24.731223 ( 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 3.197616 6.221546 20.177145 ( 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 -0.008773 6.289514 23.498922 ( 0.0000, 0.0000, 0.0000) 38 O 3.200247 6.232982 22.539524 ( 0.0000, 0.0000, 0.0000) 39 O 1.230928 7.781481 21.408360 ( 0.0000, 0.0000, 0.0000) 40 O 5.165466 7.781857 21.405898 ( 0.0000, 0.0000, 0.0000) 41 O 4.467507 7.725688 24.792011 ( 0.0000, 0.0000, 0.0000) 42 O 1.916732 7.726720 24.777518 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000668 0.010428 21.356173 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198569 1.545594 21.477003 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192020 -0.037061 24.905512 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004601 1.537835 24.659317 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000031 3.112996 21.408697 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198252 4.659878 21.457685 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192493 3.105198 24.884596 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000056 6.224170 21.448027 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198792 7.798091 21.461552 ( 0.0000, 0.0000, 0.0000) 67 O 3.172958 6.141586 26.821515 ( 0.0000, 0.0000, 0.0000) 68 O 3.172172 3.048378 26.577216 ( 0.0000, 0.0000, 0.0000) 69 O 3.180384 0.124319 26.584777 ( 0.0000, 0.0000, 0.0000) 70 O 1.950747 1.564361 24.649403 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191807 6.185486 25.165712 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002382 4.394683 24.791093 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004075 7.973331 24.525427 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:13:27 -2.00 +inf -536.058177 3 1 iter: 2 18:14:29 -2.16 -2.51 -551.119334 3 1 iter: 3 18:15:30 -2.47 -1.55 -535.966972 4 1 iter: 4 18:16:31 -3.05 -2.69 -535.921704 3 1 iter: 5 18:17:32 -3.79 -2.88 -535.899509 3 1 iter: 6 18:18:34 -4.19 -2.89 -535.879637 3 1 iter: 7 18:19:35 -4.62 -2.97 -535.871863 3 1 iter: 8 18:20:36 -4.65 -3.08 -535.866873 3 1 iter: 9 18:21:37 -4.69 -3.30 -535.875032 2 1 iter: 10 18:22:38 -5.15 -3.21 -535.865442 3 1 iter: 11 18:23:39 -4.83 -3.41 -535.871352 3 1 iter: 12 18:24:40 -5.10 -3.40 -535.868799 3 1 iter: 13 18:25:41 -5.17 -3.53 -535.868091 2 1 iter: 14 18:26:42 -5.41 -3.66 -535.865966 2 1 iter: 15 18:27:43 -5.84 -4.00 -535.867577 2 1 iter: 16 18:28:44 -6.16 -3.82 -535.866300 2 1 iter: 17 18:29:45 -6.58 -4.17 -535.866538 2 1 iter: 18 18:30:46 -6.62 -4.18 -535.866313 2 1 iter: 19 18:31:47 -6.64 -4.11 -535.866670 2 1 iter: 20 18:32:48 -6.54 -4.20 -535.865616 2 1 iter: 21 18:33:49 -6.74 -4.09 -535.866238 2 1 iter: 22 18:34:50 -6.65 -4.48 -535.866111 2 1 iter: 23 18:35:51 -6.52 -4.47 -535.865703 2 1 iter: 24 18:36:52 -6.82 -4.15 -535.866049 2 1 iter: 25 18:37:53 -7.19 -4.49 -535.866140 2 1 iter: 26 18:38:54 -7.60 -4.45 -535.866094 2 1 Converged after 26 iterations. Dipole moment: (-55.024491, -56.766686, -0.528050) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.025879 Potential: -594.715119 External: +0.000000 XC: -397.158428 Entropy (-ST): -1.750500 Local: +24.856823 -------------------------- Free energy: -536.741344 Extrapolated: -535.866094 Dipole-layer corrected work functions: 5.684839, 7.286896 eV Fermi level: -6.48587 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57329 0.47042 0 335 -6.51158 0.37596 0 336 -6.46150 0.29292 0 337 -6.43585 0.25166 1 334 -6.52984 0.40546 1 335 -6.51810 0.38659 1 336 -6.49835 0.35410 1 337 -6.47810 0.32040 No gap Forces in eV/Ang: 0 O -0.00018 -0.00906 -0.33855 1 O 0.00008 -0.00342 0.50561 2 O -0.45925 -0.00152 -0.66242 3 O 0.45923 -0.00141 -0.66250 4 O -0.00080 0.00683 0.02968 5 O 0.00703 0.06780 -0.14400 6 O -0.00083 0.01526 -0.06347 7 O 0.00099 0.01475 -0.06296 8 O -0.01964 0.41610 -0.37211 9 O -0.01904 -0.03900 0.02253 10 O -0.02113 0.09406 -0.03370 11 O 0.02147 0.09692 -0.03001 12 O -0.00467 0.11811 0.42357 13 O 0.01687 -0.10776 -0.02323 14 O 0.00021 0.01693 -0.32838 15 O 0.00043 0.01324 0.51313 16 O -0.45435 -0.00655 -0.65168 17 O 0.45418 -0.00663 -0.65183 18 O -0.00034 -0.01143 0.03044 19 O 0.00473 -0.03384 0.35443 20 O -0.04801 -0.01600 -0.01851 21 O 0.04806 -0.01567 -0.01801 22 O 0.00717 -0.14675 -0.34467 23 O -0.01843 0.04829 0.14154 24 O 0.00082 -0.01054 0.02023 25 O 0.00135 -0.01019 0.03037 26 O 0.00574 -0.98905 0.47836 27 O -0.56056 0.03536 0.15875 28 O 0.55719 0.05451 0.20769 29 O 0.00035 -0.00894 -0.33105 30 O 0.00001 -0.00864 0.56045 31 O -0.45457 0.00890 -0.65579 32 O 0.45443 0.00896 -0.65584 33 O -0.00117 0.00588 0.00714 34 O 0.00737 -0.03123 0.58544 35 O -0.04583 0.00608 -0.03301 36 O 0.04566 0.00631 -0.03244 37 O 0.01249 -0.07175 -0.00230 38 O -0.00542 -0.00396 -0.02966 39 O 0.02223 -0.01786 -0.01067 40 O -0.02541 -0.01938 -0.00261 41 O -0.01035 0.33657 0.09477 42 O 0.02786 0.32151 0.11116 43 O 0.00000 0.00965 1.44281 44 O 0.00013 -0.01346 1.42831 45 O 0.00016 0.00035 1.40269 46 Ru 0.00020 -0.00352 1.61941 47 Ru 0.00000 0.00970 -2.41581 48 Ru -0.00021 0.05560 0.24685 49 Ru -0.00166 0.06062 -0.40376 50 Ru -0.00696 0.09740 -0.31131 51 Ru -0.00563 0.00670 0.12742 52 Ru 0.00311 -0.42535 0.06276 53 Ru 0.01189 0.27207 0.92319 54 Ru 0.00017 -0.00178 1.61930 55 Ru -0.00004 0.05346 -2.38415 56 Ru -0.00135 -0.08153 0.35165 57 Ru -0.00198 0.08816 -0.25603 58 Ru 0.00149 -0.12664 -0.31961 59 Ru -0.00261 -0.01667 0.05122 60 Ru -0.00325 0.59666 0.17369 61 Ru 0.00021 0.00363 1.61454 62 Ru 0.00007 -0.06399 -2.40061 63 Ru -0.00022 0.04946 0.29041 64 Ru -0.00209 -0.14009 -0.31308 65 Ru -0.00818 0.12550 0.54648 66 Ru -0.00438 0.02758 0.02654 67 O 0.02162 0.06293 -0.13796 68 O 0.01765 0.04674 -0.30803 69 O -0.00378 -0.04833 -0.07910 70 O -0.02226 -0.07521 0.00667 71 Ti -0.00871 -0.15684 0.39926 72 Ti -0.01161 -0.21068 -1.54573 73 Ti -0.00096 -0.28258 -0.21856 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197684 0.003540 20.159643 ( 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 -0.005825 0.017822 23.316543 ( 0.0000, 0.0000, 0.0000) 9 O 3.199886 -0.007732 22.789963 ( 0.0000, 0.0000, 0.0000) 10 O 1.249061 1.553769 21.417022 ( 0.0000, 0.0000, 0.0000) 11 O 5.147288 1.553302 21.414926 ( 0.0000, 0.0000, 0.0000) 12 O -0.001992 0.044168 25.837829 ( 0.0000, 0.0000, 0.0000) 13 O 4.436813 1.562571 24.666632 ( 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 3.197342 3.111260 20.174717 ( 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 -0.006080 3.089187 23.393311 ( 0.0000, 0.0000, 0.0000) 23 O 3.200508 3.122809 22.751497 ( 0.0000, 0.0000, 0.0000) 24 O 1.228255 4.674336 21.435414 ( 0.0000, 0.0000, 0.0000) 25 O 5.167523 4.674531 21.432101 ( 0.0000, 0.0000, 0.0000) 26 O 0.000566 3.103790 25.971331 ( 0.0000, 0.0000, 0.0000) 27 O 4.500071 4.692756 24.758269 ( 0.0000, 0.0000, 0.0000) 28 O 1.886044 4.694569 24.737250 ( 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 3.197554 6.221543 20.177188 ( 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 -0.008470 6.286829 23.509301 ( 0.0000, 0.0000, 0.0000) 38 O 3.200081 6.232850 22.539108 ( 0.0000, 0.0000, 0.0000) 39 O 1.230836 7.780948 21.408241 ( 0.0000, 0.0000, 0.0000) 40 O 5.165451 7.781382 21.405899 ( 0.0000, 0.0000, 0.0000) 41 O 4.471627 7.726364 24.795858 ( 0.0000, 0.0000, 0.0000) 42 O 1.912903 7.727302 24.781356 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000639 0.011597 21.349589 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198477 1.545683 21.478781 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192072 -0.040850 24.905530 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004496 1.533894 24.671487 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000008 3.112233 21.402591 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198192 4.659766 21.458225 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192551 3.109585 24.883746 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000001 6.224704 21.452993 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198686 7.798160 21.462029 ( 0.0000, 0.0000, 0.0000) 67 O 3.173386 6.142632 26.821554 ( 0.0000, 0.0000, 0.0000) 68 O 3.172392 3.049554 26.574854 ( 0.0000, 0.0000, 0.0000) 69 O 3.180295 0.123242 26.583891 ( 0.0000, 0.0000, 0.0000) 70 O 1.949497 1.563315 24.650094 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191839 6.186390 25.167712 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002600 4.372424 24.757859 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003933 7.983989 24.513751 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:41:07 -1.97 +inf -536.290194 3 1 iter: 2 18:42:08 -1.92 -2.37 -562.513603 36 1 iter: 3 18:43:09 -2.25 -1.47 -536.277203 4 1 iter: 4 18:44:10 -2.76 -2.47 -535.989971 4 1 iter: 5 18:45:11 -3.50 -2.98 -535.985542 3 1 iter: 6 18:46:12 -3.97 -2.92 -535.959884 2 1 iter: 7 18:47:14 -4.26 -3.10 -535.954592 2 1 iter: 8 18:48:15 -4.52 -3.06 -535.953146 2 1 iter: 9 18:49:16 -4.86 -3.39 -535.953087 2 1 iter: 10 18:50:18 -4.76 -3.46 -535.957008 3 1 iter: 11 18:51:19 -4.72 -3.33 -535.953824 3 1 iter: 12 18:52:21 -4.94 -3.36 -535.960367 3 1 iter: 13 18:53:22 -4.99 -3.28 -535.953581 3 1 iter: 14 18:54:24 -5.06 -3.06 -535.952259 3 1 iter: 15 18:55:25 -5.41 -4.02 -535.952974 2 1 iter: 16 18:56:26 -5.95 -3.97 -535.951850 2 1 iter: 17 18:57:27 -6.34 -4.06 -535.952728 2 1 iter: 18 18:58:28 -6.61 -4.21 -535.952450 2 1 iter: 19 18:59:30 -6.67 -4.25 -535.952226 2 1 iter: 20 19:00:32 -6.64 -4.35 -535.952166 2 1 iter: 21 19:01:33 -6.68 -4.31 -535.952574 1 1 iter: 22 19:02:34 -6.83 -4.48 -535.952074 2 1 iter: 23 19:03:35 -7.02 -4.31 -535.952279 2 1 iter: 24 19:04:37 -7.42 -4.42 -535.952190 2 1 Converged after 24 iterations. Dipole moment: (-55.034179, -57.074292, -0.540290) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.585767 Potential: -595.288154 External: +0.000000 XC: -397.231908 Entropy (-ST): -1.752972 Local: +24.858591 -------------------------- Free energy: -536.828676 Extrapolated: -535.952190 Dipole-layer corrected work functions: 5.685020, 7.324212 eV Fermi level: -6.50462 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.58865 0.46570 0 335 -6.53020 0.37575 0 336 -6.48490 0.30058 0 337 -6.45555 0.25316 1 334 -6.54826 0.40494 1 335 -6.53643 0.38592 1 336 -6.51873 0.35681 1 337 -6.49743 0.32137 No gap Forces in eV/Ang: 0 O -0.00017 -0.00930 -0.33630 1 O 0.00009 -0.00437 0.51032 2 O -0.45872 -0.00169 -0.66246 3 O 0.45873 -0.00159 -0.66256 4 O -0.00061 0.00845 0.02809 5 O 0.00716 0.06833 -0.20911 6 O -0.00220 0.01476 -0.06194 7 O 0.00235 0.01428 -0.06146 8 O -0.03088 0.45058 -0.30212 9 O -0.01618 -0.03599 0.00178 10 O 0.00144 0.09854 -0.06196 11 O -0.00147 0.10087 -0.05633 12 O -0.00859 0.08563 0.32228 13 O 0.00422 -0.07995 -0.00620 14 O 0.00020 0.02085 -0.32694 15 O 0.00043 0.01353 0.51613 16 O -0.45440 -0.00684 -0.65187 17 O 0.45424 -0.00692 -0.65200 18 O -0.00042 -0.01020 0.03614 19 O 0.00472 -0.02528 0.31818 20 O -0.04955 -0.01597 -0.01817 21 O 0.04960 -0.01570 -0.01777 22 O 0.00939 -0.31981 -0.51317 23 O -0.01535 0.03152 0.12781 24 O -0.00368 -0.01477 0.02763 25 O 0.00480 -0.01466 0.03707 26 O 0.00282 -0.92303 0.33037 27 O -0.51204 -0.03617 0.12525 28 O 0.52604 -0.03547 0.14799 29 O 0.00038 -0.01003 -0.32807 30 O 0.00006 -0.00811 0.56210 31 O -0.45421 0.00927 -0.65565 32 O 0.45405 0.00932 -0.65569 33 O -0.00055 0.00582 0.00582 34 O 0.00688 -0.02824 0.60608 35 O -0.04647 0.00663 -0.03187 36 O 0.04633 0.00689 -0.03136 37 O -0.00374 -0.06902 -0.08750 38 O -0.00474 -0.00281 -0.02310 39 O 0.02106 -0.01132 -0.00210 40 O -0.02447 -0.01436 0.00571 41 O -0.04839 0.36549 0.05218 42 O 0.07085 0.34842 0.07975 43 O 0.00003 0.00966 1.44152 44 O 0.00014 -0.01316 1.42720 45 O 0.00017 0.00019 1.40208 46 Ru 0.00020 -0.00317 1.61700 47 Ru -0.00006 0.00964 -2.41697 48 Ru -0.00022 0.05775 0.24866 49 Ru -0.00174 0.06113 -0.42453 50 Ru -0.00754 0.10268 -0.22452 51 Ru -0.00573 0.01057 0.12832 52 Ru 0.00437 -0.37009 0.05724 53 Ru 0.01029 0.26682 0.93665 54 Ru 0.00017 -0.00169 1.61823 55 Ru -0.00007 0.05324 -2.38543 56 Ru -0.00134 -0.08361 0.35272 57 Ru -0.00185 0.10137 -0.25133 58 Ru 0.00121 -0.13185 -0.34960 59 Ru -0.00297 -0.01752 0.04686 60 Ru -0.00464 0.57591 0.14880 61 Ru 0.00021 0.00300 1.61255 62 Ru 0.00006 -0.06371 -2.40173 63 Ru -0.00043 0.04897 0.28982 64 Ru -0.00212 -0.15982 -0.31523 65 Ru -0.00742 0.11235 0.48487 66 Ru -0.00465 0.02636 0.01291 67 O 0.02225 0.06312 -0.07253 68 O 0.01994 0.02160 -0.26301 69 O -0.00366 -0.04110 -0.06707 70 O -0.01638 -0.05593 0.02502 71 Ti -0.00836 -0.14536 0.38644 72 Ti -0.00776 0.05189 -0.99582 73 Ti -0.00550 -0.46428 -0.07350 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197655 0.003732 20.160558 ( 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 -0.006552 0.026751 23.307382 ( 0.0000, 0.0000, 0.0000) 9 O 3.199396 -0.008554 22.791776 ( 0.0000, 0.0000, 0.0000) 10 O 1.249093 1.555786 21.416135 ( 0.0000, 0.0000, 0.0000) 11 O 5.147166 1.555427 21.413986 ( 0.0000, 0.0000, 0.0000) 12 O -0.002155 0.046173 25.854324 ( 0.0000, 0.0000, 0.0000) 13 O 4.437997 1.560809 24.666990 ( 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 3.197335 3.111000 20.175476 ( 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 -0.005809 3.086017 23.386518 ( 0.0000, 0.0000, 0.0000) 23 O 3.199937 3.124057 22.756128 ( 0.0000, 0.0000, 0.0000) 24 O 1.227658 4.674643 21.435863 ( 0.0000, 0.0000, 0.0000) 25 O 5.168133 4.674837 21.433038 ( 0.0000, 0.0000, 0.0000) 26 O 0.000723 3.095283 25.975288 ( 0.0000, 0.0000, 0.0000) 27 O 4.497916 4.697340 24.764151 ( 0.0000, 0.0000, 0.0000) 28 O 1.888396 4.699165 24.743886 ( 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 3.197488 6.221557 20.177241 ( 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 -0.008392 6.283488 23.519884 ( 0.0000, 0.0000, 0.0000) 38 O 3.199879 6.232701 22.538657 ( 0.0000, 0.0000, 0.0000) 39 O 1.230760 7.780371 21.408227 ( 0.0000, 0.0000, 0.0000) 40 O 5.165386 7.780836 21.406049 ( 0.0000, 0.0000, 0.0000) 41 O 4.475674 7.728721 24.799914 ( 0.0000, 0.0000, 0.0000) 42 O 1.909366 7.729479 24.785704 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000570 0.013418 21.342360 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198347 1.545888 21.481289 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192170 -0.045663 24.905655 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004366 1.530107 24.688803 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000017 3.110802 21.393808 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198104 4.659571 21.458947 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192574 3.116456 24.883015 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000080 6.225546 21.459537 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198543 7.798294 21.462411 ( 0.0000, 0.0000, 0.0000) 67 O 3.173978 6.144073 26.822111 ( 0.0000, 0.0000, 0.0000) 68 O 3.172759 3.050628 26.571712 ( 0.0000, 0.0000, 0.0000) 69 O 3.180183 0.121929 26.582777 ( 0.0000, 0.0000, 0.0000) 70 O 1.948024 1.562161 24.651305 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191852 6.187148 25.171381 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002818 4.350433 24.724447 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003862 7.992447 24.501628 ( 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 19:06:49 -1.88 +inf -536.629555 3 1 iter: 2 19:07:50 -1.67 -2.24 -580.453728 36 1 iter: 3 19:08:51 -1.98 -1.37 -536.492094 37 1 iter: 4 19:09:52 -2.56 -2.41 -536.080207 4 1 iter: 5 19:10:54 -3.30 -2.82 -536.061335 3 1 iter: 6 19:11:55 -3.70 -2.93 -536.033147 3 1 iter: 7 19:12:56 -4.05 -3.13 -536.028823 3 1 iter: 8 19:13:57 -4.45 -2.95 -536.024952 2 1 iter: 9 19:14:58 -4.58 -3.10 -536.026859 2 1 iter: 10 19:15:58 -4.54 -3.41 -536.032351 2 1 iter: 11 19:16:59 -4.58 -3.26 -536.035950 2 1 iter: 12 19:18:01 -5.07 -3.21 -536.035069 3 1 iter: 13 19:19:02 -4.96 -3.22 -536.024930 2 1 iter: 14 19:20:02 -5.15 -3.16 -536.027014 2 1 iter: 15 19:21:04 -5.58 -3.74 -536.024675 2 1 iter: 16 19:22:05 -6.07 -3.98 -536.024766 2 1 iter: 17 19:23:06 -6.25 -3.98 -536.025575 2 1 iter: 18 19:24:07 -6.67 -4.23 -536.025662 2 1 iter: 19 19:25:08 -6.94 -4.15 -536.025141 2 1 iter: 20 19:26:09 -6.85 -4.20 -536.025634 2 1 iter: 21 19:27:10 -6.75 -4.38 -536.025746 2 1 iter: 22 19:28:11 -6.69 -4.37 -536.024999 2 1 iter: 23 19:29:12 -6.93 -4.23 -536.025468 2 1 iter: 24 19:30:13 -7.16 -4.63 -536.025508 2 1 iter: 25 19:31:14 -7.41 -4.54 -536.025380 2 1 Converged after 25 iterations. Dipole moment: (-55.005855, -57.547119, -0.547881) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.864883 Potential: -595.588416 External: +0.000000 XC: -397.279114 Entropy (-ST): -1.755053 Local: +24.854793 -------------------------- Free energy: -536.902906 Extrapolated: -536.025380 Dipole-layer corrected work functions: 5.684691, 7.346914 eV Fermi level: -6.51580 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.59548 0.45953 0 335 -6.54155 0.37600 0 336 -6.50041 0.30773 0 337 -6.46835 0.25569 1 334 -6.55860 0.40359 1 335 -6.54701 0.38493 1 336 -6.53148 0.35941 1 337 -6.50943 0.32271 No gap Forces in eV/Ang: 0 O -0.00014 -0.01160 -0.33365 1 O 0.00009 -0.00539 0.51396 2 O -0.45775 -0.00170 -0.66242 3 O 0.45777 -0.00159 -0.66253 4 O -0.00041 0.00979 0.02451 5 O 0.00738 0.06772 -0.29496 6 O -0.00244 0.01457 -0.05953 7 O 0.00258 0.01413 -0.05907 8 O -0.01381 0.40728 -0.10775 9 O -0.01072 -0.03127 -0.01990 10 O 0.03353 0.09036 -0.09242 11 O -0.03529 0.09277 -0.08527 12 O -0.00258 0.05534 0.17135 13 O -0.02539 -0.02998 0.01952 14 O 0.00019 0.02671 -0.32594 15 O 0.00043 0.01378 0.51801 16 O -0.45429 -0.00748 -0.65185 17 O 0.45415 -0.00755 -0.65197 18 O -0.00043 -0.00727 0.04083 19 O 0.00464 -0.01641 0.24190 20 O -0.05091 -0.01665 -0.01737 21 O 0.05095 -0.01646 -0.01710 22 O 0.01436 -0.52768 -0.61845 23 O -0.00847 0.02001 0.09461 24 O -0.00858 -0.01847 0.03408 25 O 0.00758 -0.01922 0.04129 26 O -0.00247 -0.76413 0.12145 27 O -0.39277 -0.13548 0.05766 28 O 0.40468 -0.13486 0.08245 29 O 0.00041 -0.01109 -0.32630 30 O 0.00010 -0.00770 0.56195 31 O -0.45373 0.00985 -0.65536 32 O 0.45355 0.00987 -0.65541 33 O 0.00027 0.00479 0.00447 34 O 0.00635 -0.02480 0.63765 35 O -0.04705 0.00770 -0.03024 36 O 0.04696 0.00799 -0.02979 37 O -0.01317 -0.05607 -0.12167 38 O -0.00359 -0.00072 -0.00655 39 O 0.01270 0.00239 0.01353 40 O -0.01692 -0.00211 0.02006 41 O -0.08158 0.35958 0.00710 42 O 0.10257 0.34516 0.02819 43 O 0.00006 0.00991 1.44276 44 O 0.00015 -0.01277 1.42866 45 O 0.00018 -0.00030 1.40422 46 Ru 0.00020 -0.00258 1.61361 47 Ru -0.00012 0.00956 -2.41836 48 Ru -0.00024 0.06143 0.25244 49 Ru -0.00180 0.05886 -0.45424 50 Ru -0.00821 0.10916 -0.11714 51 Ru -0.00512 0.01810 0.12610 52 Ru 0.00469 -0.26226 0.03693 53 Ru 0.00738 0.18837 0.87233 54 Ru 0.00016 -0.00146 1.61636 55 Ru -0.00010 0.05292 -2.38691 56 Ru -0.00132 -0.08625 0.35580 57 Ru -0.00170 0.11961 -0.24919 58 Ru 0.00062 -0.12732 -0.33868 59 Ru -0.00297 -0.02203 0.04554 60 Ru -0.00556 0.48371 0.08225 61 Ru 0.00021 0.00207 1.61002 62 Ru 0.00004 -0.06320 -2.40247 63 Ru -0.00061 0.04782 0.28977 64 Ru -0.00221 -0.18153 -0.31629 65 Ru -0.00702 0.09089 0.38744 66 Ru -0.00452 0.02490 0.00361 67 O 0.02202 0.05962 0.03257 68 O 0.02314 -0.00980 -0.17616 69 O -0.00314 -0.03033 -0.04046 70 O 0.01002 -0.02146 0.04927 71 Ti -0.00436 -0.09386 0.31967 72 Ti -0.00417 0.36248 -0.52322 73 Ti -0.00486 -0.53419 0.02708 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197620 0.004044 20.161733 ( 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 -0.007199 0.038835 23.299452 ( 0.0000, 0.0000, 0.0000) 9 O 3.198855 -0.009660 22.793531 ( 0.0000, 0.0000, 0.0000) 10 O 1.249832 1.558595 21.414023 ( 0.0000, 0.0000, 0.0000) 11 O 5.146277 1.558383 21.411879 ( 0.0000, 0.0000, 0.0000) 12 O -0.002265 0.048464 25.872913 ( 0.0000, 0.0000, 0.0000) 13 O 4.438800 1.559296 24.667961 ( 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 3.197323 3.110692 20.176692 ( 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 -0.005333 3.075673 23.373018 ( 0.0000, 0.0000, 0.0000) 23 O 3.199328 3.125487 22.761716 ( 0.0000, 0.0000, 0.0000) 24 O 1.226839 4.674831 21.436680 ( 0.0000, 0.0000, 0.0000) 25 O 5.168930 4.675004 21.434449 ( 0.0000, 0.0000, 0.0000) 26 O 0.000805 3.082963 25.977397 ( 0.0000, 0.0000, 0.0000) 27 O 4.494850 4.700306 24.770403 ( 0.0000, 0.0000, 0.0000) 28 O 1.891743 4.702133 24.751220 ( 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 3.197425 6.221584 20.177318 ( 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 -0.008530 6.279398 23.531116 ( 0.0000, 0.0000, 0.0000) 38 O 3.199634 6.232553 22.538366 ( 0.0000, 0.0000, 0.0000) 39 O 1.230591 7.779903 21.408542 ( 0.0000, 0.0000, 0.0000) 40 O 5.165351 7.780352 21.406580 ( 0.0000, 0.0000, 0.0000) 41 O 4.479371 7.733527 24.804093 ( 0.0000, 0.0000, 0.0000) 42 O 1.906405 7.734057 24.790279 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000424 0.016395 21.334594 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198171 1.546371 21.484983 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192321 -0.051314 24.905711 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004216 1.525648 24.713293 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000040 3.108365 21.381568 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197982 4.659137 21.460073 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192541 3.126329 24.881873 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000214 6.226857 21.468309 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198349 7.798567 21.462740 ( 0.0000, 0.0000, 0.0000) 67 O 3.174817 6.146092 26.824196 ( 0.0000, 0.0000, 0.0000) 68 O 3.173400 3.051371 26.567946 ( 0.0000, 0.0000, 0.0000) 69 O 3.180041 0.120325 26.581576 ( 0.0000, 0.0000, 0.0000) 70 O 1.946734 1.561152 24.653453 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191901 6.188263 25.177043 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003041 4.331464 24.689232 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003808 7.998477 24.488398 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:33:25 -1.76 +inf -536.180628 3 1 iter: 2 19:34:26 -2.29 -2.65 -542.612839 3 1 iter: 3 19:35:27 -2.70 -1.67 -536.136191 4 1 iter: 4 19:36:28 -3.33 -2.90 -536.147317 2 1 iter: 5 19:37:29 -3.90 -2.81 -536.110606 3 1 iter: 6 19:38:31 -4.21 -3.01 -536.100247 3 1 iter: 7 19:39:32 -4.50 -2.99 -536.094276 3 1 iter: 8 19:40:33 -4.87 -3.21 -536.091477 3 1 iter: 9 19:41:34 -4.81 -3.13 -536.102864 3 1 iter: 10 19:42:35 -5.23 -3.13 -536.092768 3 1 iter: 11 19:43:36 -4.68 -3.43 -536.102187 2 1 iter: 12 19:44:37 -5.05 -3.20 -536.096427 2 1 iter: 13 19:45:38 -5.18 -3.40 -536.094937 3 1 iter: 14 19:46:39 -5.37 -3.46 -536.089471 2 1 iter: 15 19:47:40 -5.87 -3.63 -536.092252 2 1 iter: 16 19:48:41 -5.92 -3.80 -536.090682 2 1 iter: 17 19:49:42 -6.11 -4.08 -536.090628 2 1 iter: 18 19:50:43 -6.22 -4.07 -536.091481 2 1 iter: 19 19:51:44 -6.36 -4.13 -536.090723 2 1 iter: 20 19:52:45 -6.50 -4.25 -536.090957 2 1 iter: 21 19:53:46 -6.72 -4.32 -536.091260 2 1 iter: 22 19:54:47 -6.85 -4.35 -536.090827 2 1 iter: 23 19:55:49 -6.94 -4.48 -536.090473 2 1 iter: 24 19:56:50 -7.27 -4.23 -536.091127 2 1 iter: 25 19:57:51 -7.49 -4.59 -536.090834 2 1 Converged after 25 iterations. Dipole moment: (-54.978399, -58.215753, -0.549237) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.927754 Potential: -595.698999 External: +0.000000 XC: -397.292290 Entropy (-ST): -1.758309 Local: +24.851856 -------------------------- Free energy: -536.969989 Extrapolated: -536.090834 Dipole-layer corrected work functions: 5.684355, 7.350694 eV Fermi level: -6.51752 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.59348 0.45417 0 335 -6.54376 0.37680 0 336 -6.50652 0.31501 0 337 -6.47184 0.25850 1 334 -6.55914 0.40170 1 335 -6.54740 0.38275 1 336 -6.53457 0.36167 1 337 -6.51218 0.32442 No gap Forces in eV/Ang: 0 O -0.00012 -0.01442 -0.32973 1 O 0.00010 -0.00709 0.52134 2 O -0.45707 -0.00166 -0.66150 3 O 0.45711 -0.00156 -0.66161 4 O -0.00039 0.00914 0.02585 5 O 0.00730 0.06463 -0.36833 6 O -0.00394 0.01464 -0.05641 7 O 0.00405 0.01424 -0.05604 8 O -0.00818 0.23914 0.09240 9 O -0.00609 -0.02239 -0.02494 10 O 0.06536 0.07818 -0.12840 11 O -0.07026 0.08172 -0.12283 12 O 0.00001 0.01842 0.06021 13 O -0.03650 0.00378 0.04846 14 O 0.00016 0.03210 -0.32473 15 O 0.00041 0.01410 0.52402 16 O -0.45464 -0.00812 -0.65086 17 O 0.45452 -0.00818 -0.65097 18 O -0.00034 -0.00159 0.04724 19 O 0.00440 -0.00440 0.15818 20 O -0.05332 -0.01733 -0.01566 21 O 0.05335 -0.01719 -0.01555 22 O -0.00654 -0.53534 -0.49558 23 O -0.00324 0.01239 0.07218 24 O -0.00894 -0.01592 0.03367 25 O 0.00601 -0.01797 0.03949 26 O -0.00630 -0.60635 -0.09224 27 O -0.24338 -0.18795 0.02647 28 O 0.25013 -0.18633 0.05000 29 O 0.00042 -0.01055 -0.32212 30 O 0.00013 -0.00712 0.56350 31 O -0.45392 0.01047 -0.65399 32 O 0.45372 0.01048 -0.65404 33 O 0.00077 0.00248 0.00358 34 O 0.00565 -0.01991 0.65800 35 O -0.04895 0.00863 -0.02783 36 O 0.04891 0.00894 -0.02750 37 O 0.00995 -0.04634 -0.07090 38 O -0.00343 0.00079 0.00794 39 O 0.00117 0.01332 0.03322 40 O -0.00637 0.00808 0.03843 41 O -0.07527 0.32791 -0.01167 42 O 0.08745 0.31336 0.00983 43 O 0.00009 0.00975 1.44331 44 O 0.00015 -0.01220 1.42973 45 O 0.00019 -0.00056 1.40606 46 Ru 0.00019 -0.00246 1.61212 47 Ru -0.00017 0.00882 -2.41635 48 Ru -0.00023 0.06701 0.25909 49 Ru -0.00177 0.05303 -0.49423 50 Ru -0.00795 0.10473 0.02373 51 Ru -0.00427 0.02693 0.10501 52 Ru 0.00382 -0.08074 0.01113 53 Ru 0.00501 0.11772 0.64388 54 Ru 0.00015 -0.00101 1.61612 55 Ru -0.00013 0.05322 -2.38498 56 Ru -0.00124 -0.08929 0.36279 57 Ru -0.00148 0.14895 -0.24798 58 Ru -0.00019 -0.09158 -0.24848 59 Ru -0.00278 -0.01751 0.02802 60 Ru -0.00703 0.28528 0.01583 61 Ru 0.00021 0.00155 1.60960 62 Ru 0.00002 -0.06250 -2.40001 63 Ru -0.00076 0.04581 0.29220 64 Ru -0.00223 -0.20972 -0.31222 65 Ru -0.00580 0.05093 0.19937 66 Ru -0.00444 0.01617 -0.01540 67 O 0.02722 0.05687 0.13008 68 O 0.02464 -0.04049 -0.08614 69 O -0.00217 -0.01729 -0.00753 70 O 0.02374 -0.00323 0.07706 71 Ti 0.00204 -0.03523 0.24282 72 Ti 0.00196 0.63708 -0.21736 73 Ti -0.00364 -0.55524 0.07169 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti OTi O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197575 0.004509 20.163428 ( 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 -0.007953 0.052730 23.295012 ( 0.0000, 0.0000, 0.0000) 9 O 3.198248 -0.011087 22.795281 ( 0.0000, 0.0000, 0.0000) 10 O 1.251964 1.562605 21.409448 ( 0.0000, 0.0000, 0.0000) 11 O 5.143860 1.562626 21.407345 ( 0.0000, 0.0000, 0.0000) 12 O -0.002359 0.050793 25.893962 ( 0.0000, 0.0000, 0.0000) 13 O 4.439178 1.558064 24.670155 ( 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 3.197307 3.110403 20.178766 ( 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 -0.005219 3.057138 23.353413 ( 0.0000, 0.0000, 0.0000) 23 O 3.198670 3.127187 22.768799 ( 0.0000, 0.0000, 0.0000) 24 O 1.225796 4.674899 21.437993 ( 0.0000, 0.0000, 0.0000) 25 O 5.169885 4.675005 21.436511 ( 0.0000, 0.0000, 0.0000) 26 O 0.000763 3.063934 25.975240 ( 0.0000, 0.0000, 0.0000) 27 O 4.490810 4.700664 24.777541 ( 0.0000, 0.0000, 0.0000) 28 O 1.896121 4.702505 24.759873 ( 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 3.197368 6.221606 20.177444 ( 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 -0.008183 6.274250 23.544179 ( 0.0000, 0.0000, 0.0000) 38 O 3.199308 6.232413 22.538378 ( 0.0000, 0.0000, 0.0000) 39 O 1.230194 7.779664 21.409620 ( 0.0000, 0.0000, 0.0000) 40 O 5.165433 7.780020 21.407952 ( 0.0000, 0.0000, 0.0000) 41 O 4.482844 7.742391 24.808579 ( 0.0000, 0.0000, 0.0000) 42 O 1.903830 7.742505 24.795544 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000160 0.021083 21.327870 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197927 1.547401 21.490168 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192529 -0.055986 24.905494 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004022 1.520853 24.745365 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000050 3.104977 21.365876 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197808 4.658510 21.461433 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192381 3.138282 24.880021 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000420 6.228443 21.478060 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198072 7.798915 21.462627 ( 0.0000, 0.0000, 0.0000) 67 O 3.176211 6.149078 26.829156 ( 0.0000, 0.0000, 0.0000) 68 O 3.174475 3.051300 26.563548 ( 0.0000, 0.0000, 0.0000) 69 O 3.179868 0.118421 26.580551 ( 0.0000, 0.0000, 0.0000) 70 O 1.945680 1.560152 24.657354 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192079 6.190051 25.185824 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003171 4.321054 24.650611 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003785 7.998999 24.473893 ( 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 20:00:03 -1.63 +inf -536.252259 3 1 iter: 2 20:01:04 -2.16 -2.60 -541.459119 4 1 iter: 3 20:02:05 -2.64 -1.72 -536.417566 4 1 iter: 4 20:03:06 -3.14 -2.38 -536.195917 3 1 iter: 5 20:04:07 -3.71 -2.65 -536.175144 3 1 iter: 6 20:05:08 -4.11 -2.88 -536.145407 3 1 iter: 7 20:06:09 -4.25 -3.06 -536.136349 2 1 iter: 8 20:07:11 -4.60 -3.12 -536.137903 2 1 iter: 9 20:08:12 -4.58 -3.29 -536.153415 2 1 iter: 10 20:09:14 -4.62 -3.02 -536.135751 3 1 iter: 11 20:10:15 -4.78 -3.14 -536.134094 3 1 iter: 12 20:11:16 -4.66 -3.19 -536.143899 3 1 iter: 13 20:12:17 -4.99 -3.27 -536.140329 2 1 iter: 14 20:13:18 -5.11 -3.42 -536.134236 3 1 iter: 15 20:14:19 -5.37 -3.67 -536.137250 2 1 iter: 16 20:15:21 -5.72 -3.72 -536.134892 2 1 iter: 17 20:16:22 -5.89 -3.80 -536.135557 2 1 iter: 18 20:17:24 -6.25 -3.95 -536.135007 2 1 iter: 19 20:18:25 -6.09 -3.94 -536.136113 2 1 iter: 20 20:19:26 -6.07 -4.04 -536.134747 2 1 iter: 21 20:20:27 -6.27 -4.05 -536.135671 2 1 iter: 22 20:21:28 -6.54 -4.29 -536.135381 2 1 iter: 23 20:22:29 -6.67 -4.41 -536.135404 2 1 iter: 24 20:23:31 -6.77 -4.35 -536.134781 2 1 iter: 25 20:24:32 -7.13 -4.19 -536.135653 2 1 iter: 26 20:25:33 -7.61 -4.50 -536.135385 2 1 Converged after 26 iterations. Dipole moment: (-54.948261, -59.087832, -0.542946) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.632371 Potential: -595.480631 External: +0.000000 XC: -397.248211 Entropy (-ST): -1.763892 Local: +24.843032 -------------------------- Free energy: -537.017331 Extrapolated: -536.135385 Dipole-layer corrected work functions: 5.684053, 7.331305 eV Fermi level: -6.50768 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.58122 0.45066 0 335 -6.53521 0.37893 0 336 -6.50008 0.32068 0 337 -6.46514 0.26349 1 334 -6.54774 0.39923 1 335 -6.53384 0.37669 1 336 -6.52432 0.36100 1 337 -6.50359 0.32652 No gap Forces in eV/Ang: 0 O -0.00007 -0.02153 -0.32472 1 O 0.00010 -0.00925 0.52944 2 O -0.45584 -0.00131 -0.66124 3 O 0.45591 -0.00122 -0.66134 4 O -0.00040 0.01122 0.02159 5 O 0.00687 0.06062 -0.44330 6 O -0.00453 0.01522 -0.05285 7 O 0.00461 0.01491 -0.05258 8 O -0.00846 0.10260 0.28629 9 O -0.00041 -0.00460 -0.02835 10 O 0.10074 0.03238 -0.15656 11 O -0.11047 0.03686 -0.15851 12 O -0.00812 -0.02756 -0.07952 13 O -0.05750 0.04787 0.06684 14 O 0.00011 0.04039 -0.32384 15 O 0.00036 0.01428 0.53133 16 O -0.45466 -0.00911 -0.65048 17 O 0.45457 -0.00915 -0.65057 18 O 0.00005 0.00576 0.03864 19 O 0.00428 0.01454 0.00907 20 O -0.05571 -0.01891 -0.01381 21 O 0.05572 -0.01884 -0.01392 22 O -0.01969 -0.40456 -0.12983 23 O 0.00221 0.00428 0.04437 24 O -0.00796 -0.01488 0.02989 25 O 0.00161 -0.01783 0.03080 26 O -0.00325 -0.17583 -0.27353 27 O -0.02337 -0.17774 -0.03331 28 O 0.03329 -0.17599 -0.02050 29 O 0.00043 -0.00743 -0.31922 30 O 0.00015 -0.00662 0.56391 31 O -0.45406 0.01121 -0.65319 32 O 0.45386 0.01121 -0.65325 33 O 0.00119 -0.00155 0.00396 34 O 0.00447 -0.01433 0.69139 35 O -0.05109 0.01025 -0.02566 36 O 0.05109 0.01057 -0.02549 37 O 0.00554 -0.08977 -0.04485 38 O -0.00331 0.00304 0.03501 39 O -0.01850 0.03634 0.05782 40 O 0.01180 0.03091 0.06063 41 O -0.06605 0.19733 -0.04407 42 O 0.05483 0.18294 -0.00761 43 O 0.00012 0.00962 1.44350 44 O 0.00014 -0.01150 1.43090 45 O 0.00021 -0.00100 1.40788 46 Ru 0.00018 -0.00229 1.60884 47 Ru -0.00023 0.00756 -2.41618 48 Ru -0.00022 0.07639 0.26985 49 Ru -0.00169 0.04027 -0.54000 50 Ru -0.00708 0.07636 0.16051 51 Ru -0.00274 0.03994 0.05556 52 Ru 0.00165 0.15599 -0.00263 53 Ru -0.00342 0.01013 0.35541 54 Ru 0.00012 -0.00043 1.61380 55 Ru -0.00017 0.05400 -2.38461 56 Ru -0.00109 -0.09310 0.37487 57 Ru -0.00120 0.17934 -0.24984 58 Ru -0.00243 -0.02758 -0.08703 59 Ru -0.00208 -0.00785 0.01072 60 Ru -0.00362 -0.00955 -0.04516 61 Ru 0.00020 0.00114 1.60782 62 Ru -0.00002 -0.06148 -2.39870 63 Ru -0.00085 0.04168 0.29308 64 Ru -0.00210 -0.23345 -0.30132 65 Ru -0.00259 0.00310 -0.05643 66 Ru -0.00435 0.00194 -0.02632 67 O 0.03132 0.05583 0.21144 68 O 0.02159 -0.06543 0.02174 69 O 0.00164 -0.00181 0.03116 70 O 0.05701 0.01795 0.09035 71 Ti 0.00890 0.07254 0.14330 72 Ti 0.00431 0.57802 0.15311 73 Ti -0.00762 -0.47251 0.09510 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti OTi O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197556 0.004823 20.164214 ( 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 -0.008278 0.057520 23.299491 ( 0.0000, 0.0000, 0.0000) 9 O 3.198118 -0.011530 22.795327 ( 0.0000, 0.0000, 0.0000) 10 O 1.254216 1.564126 21.405593 ( 0.0000, 0.0000, 0.0000) 11 O 5.141362 1.564286 21.403455 ( 0.0000, 0.0000, 0.0000) 12 O -0.002540 0.050969 25.898306 ( 0.0000, 0.0000, 0.0000) 13 O 4.438318 1.558523 24.671864 ( 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 3.197304 3.110432 20.179926 ( 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 -0.005567 3.045758 23.346695 ( 0.0000, 0.0000, 0.0000) 23 O 3.198558 3.127696 22.771392 ( 0.0000, 0.0000, 0.0000) 24 O 1.225435 4.674652 21.438793 ( 0.0000, 0.0000, 0.0000) 25 O 5.170117 4.674690 21.437517 ( 0.0000, 0.0000, 0.0000) 26 O 0.000700 3.056192 25.970062 ( 0.0000, 0.0000, 0.0000) 27 O 4.489382 4.697677 24.778732 ( 0.0000, 0.0000, 0.0000) 28 O 1.897827 4.699527 24.761650 ( 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 3.197374 6.221582 20.177557 ( 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 -0.008009 6.271377 23.546547 ( 0.0000, 0.0000, 0.0000) 38 O 3.199166 6.232429 22.539022 ( 0.0000, 0.0000, 0.0000) 39 O 1.229738 7.780221 21.410895 ( 0.0000, 0.0000, 0.0000) 40 O 5.165695 7.780456 21.409350 ( 0.0000, 0.0000, 0.0000) 41 O 4.482457 7.747813 24.808980 ( 0.0000, 0.0000, 0.0000) 42 O 1.904252 7.747610 24.796838 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000032 0.023604 21.328730 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197818 1.548365 21.492357 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192610 -0.054467 24.905425 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004040 1.520070 24.758875 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000006 3.103649 21.360699 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197729 4.658237 21.461963 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192267 3.141307 24.879212 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000518 6.229019 21.479688 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197930 7.799006 21.462147 ( 0.0000, 0.0000, 0.0000) 67 O 3.177112 6.150793 26.833384 ( 0.0000, 0.0000, 0.0000) 68 O 3.175127 3.050197 26.562343 ( 0.0000, 0.0000, 0.0000) 69 O 3.179859 0.117875 26.580759 ( 0.0000, 0.0000, 0.0000) 70 O 1.946379 1.560113 24.659903 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192273 6.191723 25.191075 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003124 4.328106 24.643694 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003933 7.991477 24.471101 ( 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 20:27:45 -2.44 +inf -536.181660 3 1 iter: 2 20:28:46 -3.08 -2.93 -536.262407 3 1 iter: 3 20:29:47 -3.68 -2.57 -536.162873 3 1 iter: 4 20:30:48 -3.95 -2.97 -536.256561 2 1 iter: 5 20:31:49 -4.39 -2.66 -536.156336 3 1 iter: 6 20:32:51 -4.62 -3.40 -536.165858 3 1 iter: 7 20:33:52 -4.68 -3.25 -536.159669 2 1 iter: 8 20:34:53 -4.99 -3.56 -536.162340 2 1 iter: 9 20:35:54 -5.31 -3.41 -536.156128 3 1 iter: 10 20:36:55 -5.50 -3.56 -536.155384 3 1 iter: 11 20:37:56 -5.78 -3.70 -536.156520 2 1 iter: 12 20:38:57 -5.80 -3.91 -536.156009 2 1 iter: 13 20:39:58 -6.12 -4.03 -536.155944 2 1 iter: 14 20:40:59 -6.18 -4.01 -536.158783 2 1 iter: 15 20:42:00 -6.64 -3.81 -536.157182 2 1 iter: 16 20:43:01 -6.87 -4.24 -536.156680 2 1 iter: 17 20:44:02 -6.89 -4.35 -536.156779 2 1 iter: 18 20:45:03 -6.90 -4.51 -536.157230 2 1 iter: 19 20:46:04 -7.09 -4.33 -536.156465 2 1 iter: 20 20:47:05 -7.39 -4.42 -536.156628 2 1 iter: 21 20:48:06 -7.26 -4.61 -536.156843 2 1 iter: 22 20:49:07 -7.37 -4.75 -536.156771 2 1 iter: 23 20:50:08 -7.80 -4.93 -536.156699 2 1 Converged after 23 iterations. Dipole moment: (-54.900740, -59.625247, -0.532762) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.067314 Potential: -595.002646 External: +0.000000 XC: -397.177621 Entropy (-ST): -1.767309 Local: +24.839909 -------------------------- Free energy: -537.040354 Extrapolated: -536.156699 Dipole-layer corrected work functions: 5.684253, 7.300608 eV Fermi level: -6.49243 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56801 0.45363 0 335 -6.52076 0.38024 0 336 -6.48105 0.31439 0 337 -6.45162 0.26624 1 334 -6.53214 0.39866 1 335 -6.51730 0.37457 1 336 -6.50389 0.35242 1 337 -6.48785 0.32570 No gap Forces in eV/Ang: 0 O -0.00005 -0.02543 -0.32283 1 O 0.00010 -0.00999 0.53199 2 O -0.45535 -0.00092 -0.66118 3 O 0.45541 -0.00084 -0.66127 4 O -0.00054 0.01039 0.01527 5 O 0.00637 0.05825 -0.42818 6 O -0.00452 0.01579 -0.05216 7 O 0.00459 0.01553 -0.05194 8 O 0.00120 -0.00504 0.33687 9 O 0.00043 0.00752 -0.02667 10 O 0.09426 0.00438 -0.14580 11 O -0.10268 0.00607 -0.15053 12 O -0.00828 -0.05428 -0.08824 13 O -0.05875 0.05305 0.06872 14 O 0.00009 0.04341 -0.32378 15 O 0.00033 0.01399 0.53448 16 O -0.45457 -0.00967 -0.65026 17 O 0.45450 -0.00970 -0.65034 18 O 0.00019 0.01095 0.01883 19 O 0.00434 0.02507 -0.04672 20 O -0.05644 -0.01984 -0.01310 21 O 0.05646 -0.01979 -0.01333 22 O -0.00368 -0.16503 0.15793 23 O 0.00148 -0.00144 0.03932 24 O -0.00510 -0.01134 0.02111 25 O -0.00131 -0.01327 0.01983 26 O -0.00157 0.03142 -0.26992 27 O 0.05277 -0.07894 -0.03377 28 O -0.04274 -0.08169 -0.02161 29 O 0.00041 -0.00436 -0.32004 30 O 0.00014 -0.00657 0.56352 31 O -0.45427 0.01148 -0.65280 32 O 0.45408 0.01148 -0.65286 33 O 0.00093 -0.00256 0.00523 34 O 0.00395 -0.01129 0.69903 35 O -0.05210 0.01105 -0.02501 36 O 0.05212 0.01136 -0.02493 37 O 0.00109 -0.11059 0.02149 38 O -0.00362 0.00529 0.03835 39 O -0.02578 0.04344 0.06204 40 O 0.01869 0.03874 0.06242 41 O -0.04609 0.09817 -0.03665 42 O 0.02647 0.08596 -0.01124 43 O 0.00012 0.00983 1.44168 44 O 0.00012 -0.01140 1.42973 45 O 0.00021 -0.00134 1.40656 46 Ru 0.00017 -0.00215 1.60748 47 Ru -0.00022 0.00682 -2.41801 48 Ru -0.00018 0.08186 0.27577 49 Ru -0.00162 0.03064 -0.54980 50 Ru -0.00620 0.05353 0.17578 51 Ru -0.00257 0.03976 0.01866 52 Ru -0.00143 0.23126 -0.01089 53 Ru -0.00499 -0.04588 0.18719 54 Ru 0.00011 -0.00025 1.61231 55 Ru -0.00017 0.05464 -2.38593 56 Ru -0.00095 -0.09406 0.38146 57 Ru -0.00115 0.18390 -0.25304 58 Ru -0.00377 -0.00286 0.00806 59 Ru -0.00170 -0.00053 0.00801 60 Ru 0.00025 -0.14379 -0.05966 61 Ru 0.00019 0.00111 1.60735 62 Ru -0.00004 -0.06098 -2.39921 63 Ru -0.00076 0.03861 0.29139 64 Ru -0.00198 -0.23128 -0.29259 65 Ru -0.00158 -0.01728 -0.16835 66 Ru -0.00398 -0.00392 -0.01848 67 O 0.02824 0.06018 0.20887 68 O 0.01589 -0.06061 0.06178 69 O 0.00482 0.00524 0.05229 70 O 0.06063 0.01758 0.08699 71 Ti 0.00998 0.10684 0.10079 72 Ti 0.00498 0.27488 0.01809 73 Ti -0.00065 -0.32837 0.02419 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti OTi O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197526 0.005354 20.165223 ( 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 -0.008455 0.060904 23.312779 ( 0.0000, 0.0000, 0.0000) 9 O 3.198053 -0.011704 22.794607 ( 0.0000, 0.0000, 0.0000) 10 O 1.258462 1.565485 21.398567 ( 0.0000, 0.0000, 0.0000) 11 O 5.136706 1.565790 21.396287 ( 0.0000, 0.0000, 0.0000) 12 O -0.002907 0.049789 25.899457 ( 0.0000, 0.0000, 0.0000) 13 O 4.436015 1.560166 24.675030 ( 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 3.197307 3.110754 20.181319 ( 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 -0.005911 3.032356 23.345520 ( 0.0000, 0.0000, 0.0000) 23 O 3.198528 3.128043 22.774513 ( 0.0000, 0.0000, 0.0000) 24 O 1.225097 4.674086 21.439966 ( 0.0000, 0.0000, 0.0000) 25 O 5.170188 4.674024 21.438807 ( 0.0000, 0.0000, 0.0000) 26 O 0.000599 3.049116 25.959510 ( 0.0000, 0.0000, 0.0000) 27 O 4.488421 4.692891 24.778642 ( 0.0000, 0.0000, 0.0000) 28 O 1.899304 4.694636 24.762347 ( 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 3.197406 6.221506 20.177815 ( 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 -0.007875 6.266200 23.547922 ( 0.0000, 0.0000, 0.0000) 38 O 3.198957 6.232593 22.540549 ( 0.0000, 0.0000, 0.0000) 39 O 1.228707 7.781832 21.413563 ( 0.0000, 0.0000, 0.0000) 40 O 5.166385 7.781834 21.412130 ( 0.0000, 0.0000, 0.0000) 41 O 4.480336 7.755241 24.808210 ( 0.0000, 0.0000, 0.0000) 42 O 1.905895 7.754477 24.797497 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000369 0.027181 21.333822 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197657 1.550213 21.494623 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192633 -0.047693 24.905227 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004173 1.519437 24.774827 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000133 3.102272 21.356955 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197620 4.658002 21.462686 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192160 3.140979 24.877850 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000655 6.229372 21.477357 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197713 7.799004 21.461310 ( 0.0000, 0.0000, 0.0000) 67 O 3.178596 6.153836 26.841408 ( 0.0000, 0.0000, 0.0000) 68 O 3.176095 3.047735 26.562147 ( 0.0000, 0.0000, 0.0000) 69 O 3.179993 0.117548 26.582192 ( 0.0000, 0.0000, 0.0000) 70 O 1.948599 1.560386 24.664235 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192665 6.195408 25.199213 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002945 4.342315 24.638185 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004082 7.975565 24.469239 ( 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 20:52:20 -2.14 +inf -536.395186 3 1 iter: 2 20:53:22 -2.15 -2.54 -549.925465 4 1 iter: 3 20:54:23 -2.55 -1.58 -536.543548 4 1 iter: 4 20:55:24 -2.97 -2.42 -536.262845 4 1 iter: 5 20:56:25 -3.61 -2.55 -536.179421 3 1 iter: 6 20:57:26 -3.92 -3.18 -536.184372 3 1 iter: 7 20:58:27 -4.30 -3.26 -536.185137 3 1 iter: 8 20:59:28 -4.69 -3.30 -536.179849 2 1 iter: 9 21:00:29 -4.75 -3.50 -536.186756 3 1 iter: 10 21:01:30 -4.86 -3.31 -536.177448 2 1 iter: 11 21:02:32 -4.95 -3.11 -536.182970 3 1 iter: 12 21:03:33 -5.33 -3.46 -536.179100 2 1 iter: 13 21:04:34 -5.40 -3.76 -536.178493 2 1 iter: 14 21:05:35 -5.55 -3.79 -536.177406 2 1 iter: 15 21:06:36 -5.91 -3.69 -536.178373 2 1 iter: 16 21:07:37 -6.28 -3.84 -536.179187 2 1 iter: 17 21:08:38 -6.36 -4.12 -536.177850 2 1 iter: 18 21:09:39 -6.14 -3.81 -536.179517 2 1 iter: 19 21:10:48 -6.28 -4.31 -536.180313 2 1 iter: 20 21:11:50 -6.64 -4.15 -536.179827 2 1 iter: 21 21:12:51 -6.91 -4.29 -536.179542 2 1 iter: 22 21:13:52 -6.96 -4.54 -536.179984 2 1 iter: 23 21:14:53 -7.10 -4.37 -536.179726 2 1 iter: 24 21:15:54 -7.44 -4.64 -536.179506 2 1 Converged after 24 iterations. Dipole moment: (-54.842995, -60.463698, -0.519533) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.302771 Potential: -594.339748 External: +0.000000 XC: -397.094274 Entropy (-ST): -1.771441 Local: +24.837466 -------------------------- Free energy: -537.065226 Extrapolated: -536.179506 Dipole-layer corrected work functions: 5.683857, 7.260074 eV Fermi level: -6.47197 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55208 0.46015 0 335 -6.50130 0.38188 0 336 -6.45255 0.30108 0 337 -6.43396 0.27075 1 334 -6.51203 0.39923 1 335 -6.49746 0.37560 1 336 -6.47525 0.33880 1 337 -6.46114 0.31531 No gap Forces in eV/Ang: 0 O -0.00002 -0.02852 -0.31938 1 O 0.00009 -0.01096 0.53460 2 O -0.45470 -0.00041 -0.66089 3 O 0.45477 -0.00035 -0.66095 4 O -0.00101 0.00261 0.00534 5 O 0.00544 0.05649 -0.35530 6 O -0.00453 0.01641 -0.05166 7 O 0.00457 0.01621 -0.05150 8 O -0.00110 -0.11979 0.24578 9 O -0.00044 0.02596 -0.02342 10 O 0.03709 -0.01957 -0.08967 11 O -0.03901 -0.02202 -0.08936 12 O -0.01002 -0.06204 -0.05456 13 O -0.03527 0.04174 0.06512 14 O 0.00006 0.04552 -0.32296 15 O 0.00027 0.01325 0.53868 16 O -0.45408 -0.01008 -0.64986 17 O 0.45402 -0.01009 -0.64994 18 O -0.00013 0.02235 -0.01468 19 O 0.00430 0.04056 -0.07977 20 O -0.05712 -0.02009 -0.01225 21 O 0.05712 -0.02003 -0.01258 22 O 0.00119 0.10817 0.36918 23 O -0.00095 -0.00635 0.03682 24 O -0.00446 -0.00747 0.00722 25 O -0.00063 -0.00755 0.00471 26 O -0.00189 0.22116 -0.21920 27 O 0.08371 0.05645 -0.00574 28 O -0.07455 0.05798 0.00708 29 O 0.00034 0.00028 -0.31962 30 O 0.00010 -0.00633 0.56407 31 O -0.45417 0.01150 -0.65210 32 O 0.45402 0.01151 -0.65217 33 O -0.00004 -0.00145 0.01410 34 O 0.00343 -0.00649 0.69676 35 O -0.05332 0.01153 -0.02389 36 O 0.05333 0.01176 -0.02388 37 O -0.00082 -0.14274 0.11526 38 O -0.00439 0.00654 0.02405 39 O -0.03381 0.04338 0.06051 40 O 0.02489 0.03956 0.05462 41 O 0.00757 -0.00060 -0.01031 42 O -0.02077 0.00573 -0.00194 43 O 0.00010 0.00996 1.44187 44 O 0.00010 -0.01126 1.43115 45 O 0.00021 -0.00174 1.40673 46 Ru 0.00015 -0.00190 1.60669 47 Ru -0.00020 0.00557 -2.41583 48 Ru -0.00011 0.08950 0.28710 49 Ru -0.00135 0.01452 -0.54474 50 Ru -0.00372 0.01521 0.14108 51 Ru -0.00276 0.02919 -0.04481 52 Ru -0.00556 0.23114 0.01226 53 Ru -0.00495 -0.13979 0.03168 54 Ru 0.00009 -0.00017 1.61095 55 Ru -0.00018 0.05606 -2.38314 56 Ru -0.00076 -0.09383 0.39269 57 Ru -0.00098 0.17918 -0.25452 58 Ru -0.00428 0.00761 0.11292 59 Ru -0.00159 0.00620 0.01832 60 Ru 0.00520 -0.20263 -0.00907 61 Ru 0.00016 0.00116 1.60737 62 Ru -0.00008 -0.06055 -2.39510 63 Ru -0.00058 0.03334 0.28995 64 Ru -0.00163 -0.21542 -0.27574 65 Ru -0.00068 -0.03306 -0.26373 66 Ru -0.00311 -0.00446 0.00960 67 O 0.01255 0.07468 0.17787 68 O 0.00579 -0.04456 0.05878 69 O 0.00917 0.01257 0.05415 70 O 0.03261 0.00499 0.07188 71 Ti 0.00946 0.11293 0.07154 72 Ti -0.00177 -0.08912 -0.17917 73 Ti 0.00859 -0.11160 -0.06461 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti OTi O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197487 0.005726 20.165959 ( 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 -0.008633 0.061093 23.325561 ( 0.0000, 0.0000, 0.0000) 9 O 3.198007 -0.011346 22.793626 ( 0.0000, 0.0000, 0.0000) 10 O 1.261709 1.566086 21.392455 ( 0.0000, 0.0000, 0.0000) 11 O 5.133180 1.566436 21.390129 ( 0.0000, 0.0000, 0.0000) 12 O -0.003341 0.048098 25.899024 ( 0.0000, 0.0000, 0.0000) 13 O 4.433883 1.561874 24.678216 ( 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 3.197304 3.111392 20.181930 ( 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 -0.006178 3.025256 23.350673 ( 0.0000, 0.0000, 0.0000) 23 O 3.198504 3.128149 22.777165 ( 0.0000, 0.0000, 0.0000) 24 O 1.224836 4.673524 21.440858 ( 0.0000, 0.0000, 0.0000) 25 O 5.170189 4.673397 21.439718 ( 0.0000, 0.0000, 0.0000) 26 O 0.000484 3.046868 25.949392 ( 0.0000, 0.0000, 0.0000) 27 O 4.488108 4.690456 24.778404 ( 0.0000, 0.0000, 0.0000) 28 O 1.900131 4.692194 24.762843 ( 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 3.197427 6.221448 20.178283 ( 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 -0.007827 6.260242 23.549966 ( 0.0000, 0.0000, 0.0000) 38 O 3.198742 6.232818 22.541903 ( 0.0000, 0.0000, 0.0000) 39 O 1.227459 7.783666 21.416382 ( 0.0000, 0.0000, 0.0000) 40 O 5.167246 7.783437 21.414906 ( 0.0000, 0.0000, 0.0000) 41 O 4.478746 7.760697 24.807421 ( 0.0000, 0.0000, 0.0000) 42 O 1.906980 7.759737 24.797812 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000664 0.029838 21.339480 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197497 1.551928 21.495274 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192547 -0.039849 24.905582 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004334 1.517292 24.786509 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000299 3.101285 21.356583 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197519 4.657936 21.463599 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192174 3.138206 24.877519 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000768 6.229257 21.471781 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197517 7.798983 21.461025 ( 0.0000, 0.0000, 0.0000) 67 O 3.179758 6.157252 26.849453 ( 0.0000, 0.0000, 0.0000) 68 O 3.176839 3.045341 26.562465 ( 0.0000, 0.0000, 0.0000) 69 O 3.180252 0.117556 26.583940 ( 0.0000, 0.0000, 0.0000) 70 O 1.950605 1.560542 24.668285 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.193071 6.199372 25.206554 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002887 4.351637 24.631353 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004045 7.961932 24.467224 ( 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 21:18:06 -2.29 +inf -536.344419 2 1 iter: 2 21:19:08 -2.36 -2.63 -543.489669 4 1 iter: 3 21:20:09 -2.75 -1.67 -536.433220 4 1 iter: 4 21:21:11 -3.14 -2.45 -536.306340 3 1 iter: 5 21:22:13 -3.77 -2.50 -536.192766 3 1 iter: 6 21:23:14 -4.12 -3.27 -536.195506 3 1 iter: 7 21:24:16 -4.39 -3.38 -536.199487 3 1 iter: 8 21:25:17 -4.91 -3.36 -536.197772 2 1 iter: 9 21:26:18 -5.07 -3.43 -536.191198 2 1 iter: 10 21:27:19 -5.11 -3.50 -536.199590 2 1 iter: 11 21:28:20 -5.22 -3.42 -536.190284 2 1 iter: 12 21:29:21 -5.30 -3.53 -536.194442 3 1 iter: 13 21:30:22 -5.70 -3.95 -536.192804 2 1 iter: 14 21:31:23 -6.20 -4.15 -536.193869 2 1 iter: 15 21:32:24 -6.54 -4.11 -536.191951 2 1 iter: 16 21:33:25 -6.76 -3.94 -536.192939 2 1 iter: 17 21:34:26 -6.71 -4.29 -536.192186 2 1 iter: 18 21:35:27 -6.74 -4.07 -536.192863 2 1 iter: 19 21:36:28 -6.84 -4.38 -536.193012 2 1 iter: 20 21:37:29 -7.15 -4.59 -536.193487 2 1 iter: 21 21:38:31 -7.59 -4.67 -536.193229 2 1 Converged after 21 iterations. Dipole moment: (-54.776992, -61.141738, -0.511725) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.127435 Potential: -594.164484 External: +0.000000 XC: -397.100733 Entropy (-ST): -1.774147 Local: +24.831627 -------------------------- Free energy: -537.080303 Extrapolated: -536.193229 Dipole-layer corrected work functions: 5.683737, 7.236267 eV Fermi level: -6.46000 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54402 0.46567 0 335 -6.48957 0.38225 0 336 -6.43552 0.29274 0 337 -6.42462 0.27497 1 334 -6.50029 0.39959 1 335 -6.48647 0.37719 1 336 -6.46130 0.33550 1 337 -6.43931 0.29897 No gap Forces in eV/Ang: 0 O -0.00000 -0.02922 -0.31661 1 O 0.00007 -0.01172 0.53513 2 O -0.45438 -0.00020 -0.66056 3 O 0.45444 -0.00015 -0.66061 4 O -0.00143 -0.00692 -0.00357 5 O 0.00465 0.05458 -0.28316 6 O -0.00454 0.01653 -0.05145 7 O 0.00455 0.01639 -0.05136 8 O 0.00534 -0.15781 0.12003 9 O -0.00139 0.03994 -0.02349 10 O -0.04032 -0.03246 -0.00439 11 O 0.03828 -0.03739 -0.00165 12 O -0.01225 -0.07546 -0.01322 13 O 0.00099 0.02950 0.05687 14 O 0.00004 0.04644 -0.32126 15 O 0.00022 0.01236 0.54051 16 O -0.45371 -0.00982 -0.64952 17 O 0.45366 -0.00983 -0.64959 18 O -0.00054 0.03135 -0.03833 19 O 0.00410 0.05413 -0.07847 20 O -0.05728 -0.01920 -0.01147 21 O 0.05725 -0.01915 -0.01190 22 O 0.02168 0.12670 0.34273 23 O -0.00397 -0.01302 0.02489 24 O -0.00453 -0.00780 -0.00272 25 O 0.00089 -0.00669 -0.00534 26 O -0.00298 0.29001 -0.12434 27 O 0.06424 0.11566 0.01847 28 O -0.06167 0.12515 0.03075 29 O 0.00027 0.00321 -0.31950 30 O 0.00007 -0.00569 0.56484 31 O -0.45400 0.01108 -0.65143 32 O 0.45388 0.01110 -0.65150 33 O -0.00104 0.00146 0.02310 34 O 0.00313 -0.00169 0.68561 35 O -0.05397 0.01135 -0.02208 36 O 0.05394 0.01150 -0.02212 37 O 0.01062 -0.14610 0.13424 38 O -0.00441 0.00629 0.00705 39 O -0.03442 0.03462 0.06075 40 O 0.02548 0.03246 0.05015 41 O 0.04921 -0.04925 0.00617 42 O -0.05447 -0.02239 0.00781 43 O 0.00008 0.00943 1.44161 44 O 0.00009 -0.01083 1.43232 45 O 0.00021 -0.00179 1.40603 46 Ru 0.00014 -0.00223 1.60523 47 Ru -0.00017 0.00426 -2.41599 48 Ru -0.00004 0.09298 0.29482 49 Ru -0.00107 0.00288 -0.53146 50 Ru -0.00133 -0.01605 0.07876 51 Ru -0.00213 0.01854 -0.08335 52 Ru -0.00633 0.14354 0.02705 53 Ru -0.00545 -0.18327 -0.02641 54 Ru 0.00008 0.00014 1.60910 55 Ru -0.00020 0.05806 -2.38388 56 Ru -0.00064 -0.09037 0.39819 57 Ru -0.00081 0.16513 -0.25498 58 Ru -0.00334 0.00697 0.14428 59 Ru -0.00192 0.00579 0.03284 60 Ru 0.00619 -0.11472 0.02047 61 Ru 0.00015 0.00137 1.60648 62 Ru -0.00010 -0.06087 -2.39492 63 Ru -0.00040 0.02883 0.29009 64 Ru -0.00135 -0.19455 -0.26413 65 Ru -0.00071 -0.03258 -0.26325 66 Ru -0.00254 0.00160 0.03739 67 O 0.00996 0.07139 0.13035 68 O -0.00182 -0.02710 0.06806 69 O 0.01188 0.01710 0.06112 70 O -0.00453 -0.00303 0.04784 71 Ti 0.00738 0.09671 0.08052 72 Ti 0.00021 -0.21200 -0.25096 73 Ti 0.00747 0.05113 -0.09516 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti OTi O O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197420 0.005926 20.166644 ( 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 -0.008713 0.059385 23.338827 ( 0.0000, 0.0000, 0.0000) 9 O 3.197898 -0.010299 22.792284 ( 0.0000, 0.0000, 0.0000) 10 O 1.263714 1.566272 21.386773 ( 0.0000, 0.0000, 0.0000) 11 O 5.130842 1.566582 21.384473 ( 0.0000, 0.0000, 0.0000) 12 O -0.004011 0.045284 25.899479 ( 0.0000, 0.0000, 0.0000) 13 O 4.432047 1.563864 24.682315 ( 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 3.197288 3.112603 20.181839 ( 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 -0.005922 3.019066 23.359882 ( 0.0000, 0.0000, 0.0000) 23 O 3.198368 3.128076 22.780408 ( 0.0000, 0.0000, 0.0000) 24 O 1.224471 4.672795 21.441706 ( 0.0000, 0.0000, 0.0000) 25 O 5.170239 4.672627 21.440565 ( 0.0000, 0.0000, 0.0000) 26 O 0.000310 3.047961 25.938457 ( 0.0000, 0.0000, 0.0000) 27 O 4.487781 4.690107 24.778913 ( 0.0000, 0.0000, 0.0000) 28 O 1.900970 4.692084 24.764328 ( 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 3.197422 6.221447 20.179223 ( 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 -0.007512 6.251612 23.554295 ( 0.0000, 0.0000, 0.0000) 38 O 3.198442 6.233136 22.543212 ( 0.0000, 0.0000, 0.0000) 39 O 1.225659 7.785996 21.420252 ( 0.0000, 0.0000, 0.0000) 40 O 5.168499 7.785507 21.418539 ( 0.0000, 0.0000, 0.0000) 41 O 4.478231 7.765806 24.806979 ( 0.0000, 0.0000, 0.0000) 42 O 1.906992 7.765237 24.798517 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000980 0.032237 21.345542 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197296 1.553919 21.494563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192366 -0.031001 24.906604 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004575 1.512134 24.799478 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000509 3.100164 21.358019 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197375 4.657911 21.465280 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192283 3.135439 24.877882 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000910 6.228825 21.462826 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197272 7.799091 21.461597 ( 0.0000, 0.0000, 0.0000) 67 O 3.181150 6.161960 26.859412 ( 0.0000, 0.0000, 0.0000) 68 O 3.177552 3.042639 26.563587 ( 0.0000, 0.0000, 0.0000) 69 O 3.180721 0.117789 26.586644 ( 0.0000, 0.0000, 0.0000) 70 O 1.952235 1.560503 24.673043 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.193581 6.204640 25.216021 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002813 4.357260 24.618071 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003930 7.949518 24.463143 ( 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 21:40:43 -2.17 +inf -536.454053 3 1 iter: 2 21:41:44 -2.16 -2.53 -548.070751 4 1 iter: 3 21:42:46 -2.53 -1.61 -536.645356 4 1 iter: 4 21:43:47 -2.94 -2.30 -536.370008 4 1 iter: 5 21:44:48 -3.59 -2.43 -536.206275 3 1 iter: 6 21:45:49 -4.00 -3.16 -536.207653 2 1 iter: 7 21:46:50 -4.33 -3.33 -536.208581 2 1 iter: 8 21:47:51 -4.54 -3.46 -536.213028 2 1 iter: 9 21:48:52 -5.09 -3.35 -536.201944 3 1 iter: 10 21:49:53 -4.99 -3.28 -536.209201 3 1 iter: 11 21:50:55 -5.21 -3.58 -536.207032 3 1 iter: 12 21:51:56 -5.28 -3.57 -536.204858 3 1 iter: 13 21:52:57 -5.52 -3.74 -536.203134 2 1 iter: 14 21:53:57 -5.76 -3.54 -536.205444 2 1 iter: 15 21:54:58 -6.04 -3.94 -536.205186 2 1 iter: 16 21:55:59 -5.87 -3.95 -536.205505 2 1 iter: 17 21:57:01 -6.35 -3.97 -536.206891 2 1 iter: 18 21:58:02 -6.50 -4.02 -536.206858 2 1 iter: 19 21:59:03 -6.94 -4.23 -536.205297 2 1 iter: 20 22:00:04 -6.78 -4.08 -536.206586 2 1 iter: 21 22:01:06 -6.70 -4.39 -536.206737 2 1 iter: 22 22:02:07 -6.70 -4.44 -536.206258 2 1 iter: 23 22:03:08 -6.89 -4.62 -536.207965 2 1 iter: 24 22:04:10 -6.90 -4.00 -536.206809 2 1 iter: 25 22:05:11 -7.24 -4.61 -536.206533 2 1 iter: 26 22:06:12 -7.82 -4.82 -536.206394 2 1 Converged after 26 iterations. Dipole moment: (-54.738033, -61.742871, -0.507331) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.266386 Potential: -594.249250 External: +0.000000 XC: -397.159325 Entropy (-ST): -1.776318 Local: +24.823954 -------------------------- Free energy: -537.094553 Extrapolated: -536.206394 Dipole-layer corrected work functions: 5.683751, 7.222949 eV Fermi level: -6.45335 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54109 0.47085 0 335 -6.48277 0.38201 0 336 -6.42580 0.28771 0 337 -6.42100 0.27988 1 334 -6.49368 0.39965 1 335 -6.48099 0.37911 1 336 -6.45401 0.33444 1 337 -6.42204 0.28157 No gap Forces in eV/Ang: 0 O -0.00000 -0.02873 -0.31313 1 O 0.00005 -0.01149 0.53593 2 O -0.45416 0.00006 -0.66051 3 O 0.45423 0.00012 -0.66054 4 O -0.00196 -0.01203 -0.01043 5 O 0.00385 0.05252 -0.21441 6 O -0.00444 0.01624 -0.05158 7 O 0.00440 0.01613 -0.05165 8 O 0.00944 -0.10487 -0.08545 9 O -0.00157 0.04956 -0.02392 10 O -0.07731 -0.03845 0.06808 11 O 0.06651 -0.04348 0.06604 12 O -0.01452 -0.08975 0.05804 13 O 0.03652 0.01959 0.05330 14 O 0.00003 0.04710 -0.31948 15 O 0.00019 0.01050 0.54200 16 O -0.45328 -0.00963 -0.64960 17 O 0.45325 -0.00964 -0.64965 18 O -0.00110 0.03307 -0.05396 19 O 0.00346 0.06738 -0.05774 20 O -0.05730 -0.01744 -0.01243 21 O 0.05720 -0.01739 -0.01304 22 O 0.01295 0.06119 0.12637 23 O -0.00558 -0.02285 0.00541 24 O -0.00179 -0.01108 -0.01360 25 O -0.00087 -0.00965 -0.01558 26 O -0.00182 0.23688 -0.02209 27 O 0.02615 0.13473 0.03682 28 O -0.02980 0.14442 0.04795 29 O 0.00019 0.00551 -0.32045 30 O 0.00003 -0.00498 0.56738 31 O -0.45365 0.01064 -0.65111 32 O 0.45355 0.01066 -0.65116 33 O -0.00213 0.00511 0.02896 34 O 0.00274 0.00464 0.67120 35 O -0.05471 0.01105 -0.02100 36 O 0.05460 0.01111 -0.02110 37 O 0.02823 -0.09490 0.11439 38 O -0.00393 0.00565 -0.00989 39 O -0.01863 0.01594 0.05825 40 O 0.01391 0.01695 0.04614 41 O 0.06661 -0.06599 0.01774 42 O -0.06958 -0.03982 0.02176 43 O 0.00005 0.00951 1.44055 44 O 0.00010 -0.01065 1.43282 45 O 0.00021 -0.00223 1.40488 46 Ru 0.00012 -0.00161 1.60297 47 Ru -0.00016 0.00295 -2.41694 48 Ru 0.00003 0.09428 0.29867 49 Ru -0.00069 -0.00616 -0.51405 50 Ru 0.00098 -0.04713 -0.00055 51 Ru -0.00168 0.00658 -0.10376 52 Ru -0.00692 0.01513 0.04991 53 Ru -0.00377 -0.14996 -0.01006 54 Ru 0.00005 -0.00005 1.60670 55 Ru -0.00025 0.05946 -2.38577 56 Ru -0.00056 -0.08351 0.39772 57 Ru -0.00050 0.13955 -0.25765 58 Ru -0.00118 0.00509 0.11801 59 Ru -0.00239 0.00466 0.03888 60 Ru 0.00523 0.04600 0.05991 61 Ru 0.00013 0.00108 1.60478 62 Ru -0.00012 -0.06065 -2.39481 63 Ru -0.00021 0.02354 0.29218 64 Ru -0.00103 -0.16545 -0.25873 65 Ru -0.00077 -0.02390 -0.19787 66 Ru -0.00196 0.01029 0.05998 67 O 0.01847 0.05135 0.07162 68 O -0.00656 -0.01423 0.06293 69 O 0.01447 0.01879 0.06016 70 O -0.03194 0.00109 0.02411 71 Ti 0.00615 0.06138 0.07063 72 Ti 0.00343 -0.18507 -0.26445 73 Ti 0.00022 0.06736 -0.07415 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197310 0.005982 20.167387 ( 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 -0.008750 0.058798 23.347841 ( 0.0000, 0.0000, 0.0000) 9 O 3.197656 -0.008650 22.790973 ( 0.0000, 0.0000, 0.0000) 10 O 1.264594 1.566396 21.382078 ( 0.0000, 0.0000, 0.0000) 11 O 5.129340 1.566629 21.379712 ( 0.0000, 0.0000, 0.0000) 12 O -0.004942 0.041469 25.905291 ( 0.0000, 0.0000, 0.0000) 13 O 4.431162 1.565813 24.687478 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197249 3.114267 20.181097 ( 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 -0.005556 3.011279 23.366921 ( 0.0000, 0.0000, 0.0000) 23 O 3.198019 3.127890 22.784755 ( 0.0000, 0.0000, 0.0000) 24 O 1.223936 4.671916 21.442433 ( 0.0000, 0.0000, 0.0000) 25 O 5.170415 4.671722 21.441389 ( 0.0000, 0.0000, 0.0000) 26 O 0.000137 3.049655 25.928114 ( 0.0000, 0.0000, 0.0000) 27 O 4.487168 4.692493 24.781414 ( 0.0000, 0.0000, 0.0000) 28 O 1.902047 4.694849 24.768183 ( 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 3.197363 6.221549 20.180661 ( 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 -0.006612 6.241058 23.562752 ( 0.0000, 0.0000, 0.0000) 38 O 3.198032 6.233505 22.544218 ( 0.0000, 0.0000, 0.0000) 39 O 1.223651 7.788353 21.425110 ( 0.0000, 0.0000, 0.0000) 40 O 5.169878 7.787639 21.423015 ( 0.0000, 0.0000, 0.0000) 41 O 4.479640 7.770786 24.807783 ( 0.0000, 0.0000, 0.0000) 42 O 1.905150 7.770909 24.800646 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001296 0.034314 21.349592 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197035 1.556056 21.492886 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192104 -0.023694 24.908554 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004833 1.503983 24.817302 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000719 3.098705 21.358646 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197166 4.657873 21.467786 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192454 3.136254 24.879093 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001090 6.228308 21.452882 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196959 7.799456 21.463278 ( 0.0000, 0.0000, 0.0000) 67 O 3.183111 6.167724 26.870693 ( 0.0000, 0.0000, 0.0000) 68 O 3.178279 3.039908 26.564966 ( 0.0000, 0.0000, 0.0000) 69 O 3.181403 0.117993 26.590050 ( 0.0000, 0.0000, 0.0000) 70 O 1.952975 1.560329 24.678517 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194209 6.210954 25.227504 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002699 4.356808 24.593309 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003868 7.939316 24.455197 ( 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 22:08:24 -2.00 +inf -536.376276 3 1 iter: 2 22:09:25 -2.26 -2.63 -544.193317 4 1 iter: 3 22:10:27 -2.67 -1.66 -536.442238 4 1 iter: 4 22:11:28 -3.11 -2.44 -536.311864 3 1 iter: 5 22:12:29 -3.75 -2.52 -536.219534 3 1 iter: 6 22:13:30 -4.24 -3.28 -536.216991 2 1 iter: 7 22:14:31 -4.28 -3.31 -536.219181 2 1 iter: 8 22:15:32 -4.44 -3.42 -536.237895 2 1 iter: 9 22:16:34 -5.00 -3.11 -536.219550 3 1 iter: 10 22:17:35 -4.99 -3.29 -536.218253 3 1 iter: 11 22:18:36 -5.15 -3.33 -536.223346 3 1 iter: 12 22:19:38 -5.23 -3.43 -536.216316 2 1 iter: 13 22:20:40 -5.20 -3.74 -536.216454 2 1 iter: 14 22:21:41 -5.80 -3.82 -536.217652 2 1 iter: 15 22:22:42 -5.95 -3.97 -536.216101 2 1 iter: 16 22:23:44 -5.80 -3.85 -536.218520 2 1 iter: 17 22:24:45 -6.16 -3.95 -536.221679 2 1 iter: 18 22:25:47 -6.33 -3.67 -536.217809 2 1 iter: 19 22:26:49 -6.77 -4.24 -536.218169 2 1 iter: 20 22:27:50 -6.79 -4.30 -536.218323 2 1 iter: 21 22:28:51 -6.72 -4.35 -536.218042 2 1 iter: 22 22:29:52 -6.81 -4.56 -536.218161 2 1 iter: 23 22:30:54 -7.14 -4.57 -536.219343 2 1 iter: 24 22:31:55 -7.22 -4.12 -536.217985 1 1 iter: 25 22:32:56 -7.37 -4.66 -536.218305 2 1 iter: 26 22:33:57 -7.39 -4.73 -536.218263 2 1 iter: 27 22:34:58 -7.60 -4.78 -536.218246 2 1 Converged after 27 iterations. Dipole moment: (-54.720984, -62.258115, -0.505732) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.596434 Potential: -594.505698 External: +0.000000 XC: -397.234247 Entropy (-ST): -1.778037 Local: +24.814285 -------------------------- Free energy: -537.107264 Extrapolated: -536.218246 Dipole-layer corrected work functions: 5.683505, 7.217853 eV Fermi level: -6.45068 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54069 0.47398 0 335 -6.47976 0.38147 0 336 -6.42401 0.28915 0 337 -6.42175 0.28546 1 334 -6.49095 0.39956 1 335 -6.47958 0.38117 1 336 -6.45126 0.33431 1 337 -6.41005 0.26654 No gap Forces in eV/Ang: 0 O -0.00000 -0.02855 -0.30922 1 O 0.00005 -0.01090 0.53773 2 O -0.45341 0.00022 -0.66012 3 O 0.45349 0.00029 -0.66012 4 O -0.00255 -0.01411 -0.01394 5 O 0.00314 0.04612 -0.16697 6 O -0.00436 0.01565 -0.05017 7 O 0.00425 0.01558 -0.05047 8 O 0.00735 -0.09281 -0.19759 9 O -0.00025 0.05284 -0.02328 10 O -0.07507 -0.04295 0.11352 11 O 0.06435 -0.04304 0.10937 12 O -0.01242 -0.12189 0.11176 13 O 0.05903 0.00960 0.05066 14 O 0.00001 0.04846 -0.31655 15 O 0.00019 0.00805 0.54341 16 O -0.45246 -0.00934 -0.64939 17 O 0.45247 -0.00934 -0.64943 18 O -0.00188 0.03211 -0.06032 19 O 0.00272 0.08329 -0.04946 20 O -0.05723 -0.01458 -0.01268 21 O 0.05706 -0.01459 -0.01358 22 O -0.00505 -0.02137 -0.12239 23 O -0.00485 -0.03270 -0.02627 24 O 0.00241 -0.01492 -0.02232 25 O -0.00491 -0.01311 -0.02443 26 O -0.00045 0.19520 0.05067 27 O 0.00694 0.11392 0.03234 28 O -0.01492 0.11281 0.03985 29 O 0.00013 0.00729 -0.32061 30 O 0.00002 -0.00397 0.57145 31 O -0.45275 0.01014 -0.65044 32 O 0.45269 0.01018 -0.65046 33 O -0.00300 0.00825 0.02893 34 O 0.00203 0.01222 0.64795 35 O -0.05557 0.01031 -0.01877 36 O 0.05535 0.01029 -0.01899 37 O 0.02880 -0.04294 0.02955 38 O -0.00267 0.00345 -0.01474 39 O 0.00767 -0.01352 0.04609 40 O -0.00954 -0.00838 0.03498 41 O 0.07138 -0.05190 0.03085 42 O -0.05782 -0.05978 0.03465 43 O 0.00004 0.00916 1.43984 44 O 0.00011 -0.01014 1.43423 45 O 0.00021 -0.00260 1.40453 46 Ru 0.00010 -0.00105 1.59998 47 Ru -0.00019 0.00133 -2.41599 48 Ru 0.00008 0.09324 0.30127 49 Ru -0.00036 -0.01149 -0.50265 50 Ru 0.00150 -0.05944 -0.04679 51 Ru -0.00252 -0.00157 -0.09228 52 Ru -0.00543 -0.07295 0.06763 53 Ru -0.00140 -0.09643 -0.00597 54 Ru 0.00002 -0.00006 1.60374 55 Ru -0.00034 0.06101 -2.38695 56 Ru -0.00051 -0.07340 0.39403 57 Ru -0.00010 0.11107 -0.26141 58 Ru -0.00057 -0.00411 0.06718 59 Ru -0.00271 0.00119 0.03544 60 Ru 0.00372 0.19057 0.08789 61 Ru 0.00010 0.00068 1.60242 62 Ru -0.00016 -0.06036 -2.39375 63 Ru -0.00013 0.01766 0.29983 64 Ru -0.00069 -0.13742 -0.25910 65 Ru 0.00014 -0.01662 -0.10880 66 Ru -0.00106 0.01963 0.07096 67 O 0.01251 0.04960 0.06129 68 O -0.00883 -0.00856 0.06455 69 O 0.01655 0.01941 0.05727 70 O -0.04503 0.02809 -0.00019 71 Ti -0.00172 0.01368 0.04335 72 Ti 0.00990 -0.00071 -0.15054 73 Ti -0.00490 -0.00663 -0.01922 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197177 0.005781 20.167757 ( 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 -0.008698 0.057065 23.350253 ( 0.0000, 0.0000, 0.0000) 9 O 3.197438 -0.006504 22.789751 ( 0.0000, 0.0000, 0.0000) 10 O 1.263979 1.565817 21.380626 ( 0.0000, 0.0000, 0.0000) 11 O 5.129315 1.566022 21.378132 ( 0.0000, 0.0000, 0.0000) 12 O -0.005853 0.036432 25.913282 ( 0.0000, 0.0000, 0.0000) 13 O 4.431699 1.567289 24.692318 ( 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 3.197181 3.116083 20.179471 ( 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 -0.005418 3.004979 23.369165 ( 0.0000, 0.0000, 0.0000) 23 O 3.197634 3.127237 22.787806 ( 0.0000, 0.0000, 0.0000) 24 O 1.223543 4.671011 21.442571 ( 0.0000, 0.0000, 0.0000) 25 O 5.170491 4.670832 21.441598 ( 0.0000, 0.0000, 0.0000) 26 O 0.000014 3.054063 25.921704 ( 0.0000, 0.0000, 0.0000) 27 O 4.486851 4.696780 24.784323 ( 0.0000, 0.0000, 0.0000) 28 O 1.902573 4.699342 24.772290 ( 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 3.197255 6.221782 20.182264 ( 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 -0.005466 6.232147 23.570380 ( 0.0000, 0.0000, 0.0000) 38 O 3.197662 6.233826 22.544685 ( 0.0000, 0.0000, 0.0000) 39 O 1.222352 7.789732 21.429544 ( 0.0000, 0.0000, 0.0000) 40 O 5.170660 7.788962 21.426976 ( 0.0000, 0.0000, 0.0000) 41 O 4.482399 7.773689 24.809383 ( 0.0000, 0.0000, 0.0000) 42 O 1.902434 7.774012 24.803276 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001513 0.034915 21.351123 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196778 1.557634 21.490187 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191820 -0.019922 24.911298 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005035 1.495755 24.831657 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000889 3.097425 21.359606 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196952 4.657847 21.470342 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192655 3.140975 24.881574 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001222 6.227661 21.444054 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196697 7.800113 21.465893 ( 0.0000, 0.0000, 0.0000) 67 O 3.184792 6.173139 26.880453 ( 0.0000, 0.0000, 0.0000) 68 O 3.178687 3.037802 26.566990 ( 0.0000, 0.0000, 0.0000) 69 O 3.182217 0.118396 26.593562 ( 0.0000, 0.0000, 0.0000) 70 O 1.952589 1.560744 24.682660 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194618 6.215938 25.236967 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002432 4.354927 24.569459 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003897 7.932284 24.447772 ( 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 22:37:09 -2.10 +inf -536.284649 2 1 iter: 2 22:38:11 -2.25 -2.52 -547.325332 3 1 iter: 3 22:39:12 -2.50 -1.62 -536.314368 3 1 iter: 4 22:40:14 -3.21 -2.73 -536.258446 3 1 iter: 5 22:41:15 -3.72 -2.92 -536.241482 3 1 iter: 6 22:42:16 -4.10 -3.17 -536.225697 3 1 iter: 7 22:43:18 -4.63 -3.41 -536.226720 2 1 iter: 8 22:44:19 -4.88 -3.47 -536.230120 2 1 iter: 9 22:45:20 -4.72 -3.44 -536.221567 2 1 iter: 10 22:46:21 -5.20 -3.50 -536.224200 2 1 iter: 11 22:47:22 -5.37 -3.76 -536.224533 2 1 iter: 12 22:48:24 -5.57 -3.63 -536.225971 3 1 iter: 13 22:49:25 -5.60 -3.74 -536.220366 2 1 iter: 14 22:50:26 -5.69 -3.52 -536.225191 2 1 iter: 15 22:51:27 -6.22 -4.10 -536.225052 2 1 iter: 16 22:52:28 -6.41 -4.18 -536.223959 2 1 iter: 17 22:53:29 -6.46 -4.23 -536.224336 2 1 iter: 18 22:54:30 -6.84 -4.21 -536.225225 2 1 iter: 19 22:55:31 -6.96 -4.23 -536.224605 2 1 iter: 20 22:56:32 -6.90 -4.53 -536.224587 2 1 iter: 21 22:57:33 -6.87 -4.63 -536.225218 2 1 iter: 22 22:58:34 -6.98 -4.44 -536.224603 2 1 iter: 23 22:59:35 -7.38 -4.91 -536.224752 2 1 iter: 24 23:00:36 -7.68 -4.87 -536.224868 2 1 Converged after 24 iterations. Dipole moment: (-54.720820, -62.320818, -0.507400) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.442100 Potential: -594.385833 External: +0.000000 XC: -397.201137 Entropy (-ST): -1.778631 Local: +24.809317 -------------------------- Free energy: -537.114184 Extrapolated: -536.224868 Dipole-layer corrected work functions: 5.682867, 7.222276 eV Fermi level: -6.45257 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54360 0.47537 0 335 -6.48132 0.38093 0 336 -6.42902 0.29426 0 337 -6.42560 0.28865 1 334 -6.49261 0.39918 1 335 -6.48228 0.38248 1 336 -6.45324 0.33444 1 337 -6.40762 0.25965 No gap Forces in eV/Ang: 0 O -0.00002 -0.02925 -0.30545 1 O 0.00005 -0.00936 0.53941 2 O -0.45353 0.00031 -0.65922 3 O 0.45363 0.00038 -0.65921 4 O -0.00324 -0.01295 -0.01101 5 O 0.00270 0.03744 -0.14960 6 O -0.00422 0.01478 -0.04837 7 O 0.00402 0.01475 -0.04893 8 O 0.00129 -0.06176 -0.17425 9 O 0.00126 0.04387 -0.01786 10 O -0.05635 -0.03601 0.11903 11 O 0.04949 -0.03375 0.11555 12 O -0.00731 -0.07890 0.09636 13 O 0.03494 -0.00642 0.04913 14 O -0.00003 0.05018 -0.31257 15 O 0.00020 0.00535 0.54363 16 O -0.45270 -0.00927 -0.64875 17 O 0.45275 -0.00928 -0.64877 18 O -0.00277 0.02711 -0.04915 19 O 0.00217 0.09296 -0.04009 20 O -0.05741 -0.01125 -0.01253 21 O 0.05717 -0.01130 -0.01376 22 O -0.00536 -0.12016 -0.26399 23 O -0.00272 -0.03534 -0.03529 24 O 0.00722 -0.01658 -0.02442 25 O -0.01008 -0.01452 -0.02591 26 O 0.00073 0.12534 0.02257 27 O -0.01261 0.06637 0.02313 28 O 0.00152 0.06285 0.03386 29 O 0.00009 0.00789 -0.31878 30 O 0.00004 -0.00314 0.57581 31 O -0.45290 0.00990 -0.64937 32 O 0.45286 0.00994 -0.64936 33 O -0.00346 0.01082 0.02245 34 O 0.00140 0.01912 0.63230 35 O -0.05660 0.00928 -0.01568 36 O 0.05627 0.00920 -0.01608 37 O 0.00180 -0.04065 -0.04894 38 O -0.00188 -0.00031 -0.00266 39 O 0.02578 -0.03996 0.01955 40 O -0.02284 -0.03284 0.02018 41 O 0.05710 -0.03136 0.04645 42 O -0.01878 -0.06119 0.04283 43 O 0.00003 0.00904 1.44185 44 O 0.00015 -0.00986 1.43795 45 O 0.00020 -0.00295 1.40717 46 Ru 0.00008 -0.00012 1.59982 47 Ru -0.00025 0.00011 -2.41298 48 Ru 0.00009 0.08869 0.30102 49 Ru -0.00012 -0.00977 -0.49863 50 Ru 0.00061 -0.05575 -0.05446 51 Ru -0.00307 -0.00452 -0.04089 52 Ru 0.00098 -0.09472 0.06264 53 Ru -0.00045 0.00614 -0.01363 54 Ru -0.00001 -0.00038 1.60350 55 Ru -0.00044 0.06153 -2.38597 56 Ru -0.00050 -0.06197 0.38561 57 Ru 0.00027 0.08521 -0.26594 58 Ru -0.00115 -0.01823 0.00168 59 Ru -0.00221 -0.00485 0.01937 60 Ru 0.00414 0.24037 0.08397 61 Ru 0.00008 0.00020 1.60278 62 Ru -0.00020 -0.05961 -2.39061 63 Ru -0.00018 0.01340 0.31327 64 Ru -0.00041 -0.11587 -0.26530 65 Ru 0.00090 -0.01019 -0.01568 66 Ru 0.00015 0.02516 0.06151 67 O -0.01068 0.05365 0.02236 68 O -0.00809 -0.00585 0.06780 69 O 0.01512 0.01198 0.04583 70 O -0.03104 0.03972 -0.00187 71 Ti -0.00511 -0.01196 0.05316 72 Ti 0.00754 0.19441 0.20183 73 Ti -0.00207 -0.07364 0.03408 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197113 0.005392 20.167291 ( 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 -0.008521 0.053922 23.345472 ( 0.0000, 0.0000, 0.0000) 9 O 3.197485 -0.005270 22.789250 ( 0.0000, 0.0000, 0.0000) 10 O 1.261909 1.564528 21.384113 ( 0.0000, 0.0000, 0.0000) 11 O 5.131248 1.564711 21.381554 ( 0.0000, 0.0000, 0.0000) 12 O -0.006044 0.034273 25.914318 ( 0.0000, 0.0000, 0.0000) 13 O 4.432840 1.567226 24.693114 ( 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 3.197127 3.116786 20.177936 ( 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 -0.005411 3.006230 23.367133 ( 0.0000, 0.0000, 0.0000) 23 O 3.197583 3.126340 22.786534 ( 0.0000, 0.0000, 0.0000) 24 O 1.223750 4.670698 21.441850 ( 0.0000, 0.0000, 0.0000) 25 O 5.170248 4.670579 21.440780 ( 0.0000, 0.0000, 0.0000) 26 O 0.000026 3.059645 25.923449 ( 0.0000, 0.0000, 0.0000) 27 O 4.487068 4.699535 24.784637 ( 0.0000, 0.0000, 0.0000) 28 O 1.902079 4.702089 24.772687 ( 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 3.197180 6.222008 20.182843 ( 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 -0.005223 6.231567 23.569602 ( 0.0000, 0.0000, 0.0000) 38 O 3.197638 6.233861 22.544383 ( 0.0000, 0.0000, 0.0000) 39 O 1.222780 7.789044 21.430025 ( 0.0000, 0.0000, 0.0000) 40 O 5.170287 7.788432 21.427325 ( 0.0000, 0.0000, 0.0000) 41 O 4.483903 7.771448 24.810160 ( 0.0000, 0.0000, 0.0000) 42 O 1.901527 7.771497 24.803821 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001448 0.033001 21.349974 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196739 1.557369 21.488120 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191755 -0.021885 24.912820 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005063 1.494973 24.828027 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000905 3.097489 21.361900 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196916 4.657870 21.470851 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192783 3.144830 24.883786 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001188 6.227203 21.441958 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196720 7.800599 21.467522 ( 0.0000, 0.0000, 0.0000) 67 O 3.184558 6.174007 26.880393 ( 0.0000, 0.0000, 0.0000) 68 O 3.178343 3.037857 26.568806 ( 0.0000, 0.0000, 0.0000) 69 O 3.182588 0.118890 26.594719 ( 0.0000, 0.0000, 0.0000) 70 O 1.951637 1.561463 24.682129 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194519 6.215688 25.237082 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002273 4.355659 24.572254 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003919 7.933089 24.448528 ( 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 23:02:47 -3.00 +inf -536.902316 3 1 iter: 2 23:03:49 -1.51 -2.14 -606.349573 36 1 iter: 3 23:04:51 -2.12 -1.23 -547.980354 37 1 iter: 4 23:05:52 -1.93 -1.63 -536.604853 3 1 iter: 5 23:06:53 -2.70 -2.44 -536.531079 3 1 iter: 6 23:07:54 -3.24 -2.43 -536.363027 3 1 iter: 7 23:08:56 -3.02 -2.66 -536.428101 3 1 iter: 8 23:09:56 -3.68 -2.41 -536.243690 3 1 iter: 9 23:10:58 -4.34 -3.36 -536.236068 2 1 iter: 10 23:11:59 -4.57 -3.57 -536.230174 2 1 iter: 11 23:13:00 -4.90 -3.63 -536.237762 2 1 iter: 12 23:14:01 -5.15 -3.51 -536.231118 2 1 iter: 13 23:15:02 -5.38 -3.89 -536.230955 2 1 iter: 14 23:16:03 -5.50 -4.06 -536.232549 2 1 iter: 15 23:17:05 -5.84 -4.02 -536.231136 2 1 iter: 16 23:18:06 -6.11 -4.28 -536.229805 2 1 iter: 17 23:19:07 -6.41 -4.04 -536.230832 2 1 iter: 18 23:20:08 -6.53 -4.47 -536.230748 2 1 iter: 19 23:21:09 -6.70 -4.52 -536.230243 2 1 iter: 20 23:22:10 -6.90 -4.30 -536.230755 2 1 iter: 21 23:23:11 -7.11 -4.53 -536.230686 2 1 iter: 22 23:24:12 -7.49 -4.62 -536.230723 2 1 Converged after 22 iterations. Dipole moment: (-54.738683, -61.839594, -0.509962) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.738639 Potential: -593.819510 External: +0.000000 XC: -397.073062 Entropy (-ST): -1.778914 Local: +24.812668 -------------------------- Free energy: -537.120180 Extrapolated: -536.230723 Dipole-layer corrected work functions: 5.683600, 7.230780 eV Fermi level: -6.45719 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54837 0.47557 0 335 -6.48525 0.37980 0 336 -6.43493 0.29639 0 337 -6.42893 0.28654 1 334 -6.49630 0.39770 1 335 -6.48641 0.38169 1 336 -6.45758 0.33398 1 337 -6.41692 0.26712 No gap Forces in eV/Ang: 0 O -0.00003 -0.02954 -0.30547 1 O 0.00008 -0.00808 0.53836 2 O -0.45440 0.00019 -0.65890 3 O 0.45450 0.00027 -0.65888 4 O -0.00309 -0.00683 -0.00700 5 O 0.00294 0.03405 -0.16293 6 O -0.00404 0.01405 -0.04875 7 O 0.00381 0.01402 -0.04942 8 O -0.00162 -0.03150 -0.06591 9 O 0.00113 0.02465 -0.00263 10 O -0.02823 -0.01875 0.07726 11 O 0.02822 -0.02106 0.07772 12 O -0.00663 -0.01283 0.03920 13 O -0.00599 0.00037 0.05224 14 O -0.00003 0.05017 -0.31222 15 O 0.00024 0.00474 0.54177 16 O -0.45361 -0.00913 -0.64860 17 O 0.45367 -0.00913 -0.64862 18 O -0.00311 0.01181 -0.02577 19 O 0.00209 0.08385 -0.01394 20 O -0.05733 -0.00905 -0.01485 21 O 0.05706 -0.00909 -0.01623 22 O -0.00507 -0.10351 -0.19709 23 O -0.00100 -0.03123 -0.01915 24 O 0.01040 -0.01422 -0.02197 25 O -0.01262 -0.01219 -0.02111 26 O 0.00117 0.05376 -0.03486 27 O -0.03753 0.03668 0.02581 28 O 0.02970 0.03387 0.03866 29 O 0.00009 0.00631 -0.31727 30 O 0.00008 -0.00322 0.57602 31 O -0.45379 0.00981 -0.64929 32 O 0.45375 0.00985 -0.64927 33 O -0.00291 0.01347 0.01135 34 O 0.00147 0.02072 0.62156 35 O -0.05691 0.00831 -0.01546 36 O 0.05652 0.00824 -0.01596 37 O -0.00096 -0.02319 -0.04349 38 O -0.00103 -0.00283 0.00906 39 O 0.02667 -0.04221 0.00441 40 O -0.02396 -0.03820 0.00749 41 O 0.02376 -0.01337 0.04883 42 O 0.01399 -0.02079 0.04295 43 O 0.00003 0.00867 1.43545 44 O 0.00017 -0.00971 1.43170 45 O 0.00019 -0.00274 1.40088 46 Ru 0.00008 0.00000 1.60268 47 Ru -0.00028 0.00013 -2.41912 48 Ru -0.00001 0.08253 0.29409 49 Ru -0.00013 -0.00254 -0.50129 50 Ru -0.00066 -0.04493 -0.04251 51 Ru -0.00326 0.00509 0.00553 52 Ru 0.00389 -0.04669 0.04514 53 Ru 0.00365 0.04241 0.03124 54 Ru -0.00000 -0.00037 1.60632 55 Ru -0.00047 0.06140 -2.39301 56 Ru -0.00058 -0.05779 0.37219 57 Ru 0.00029 0.08098 -0.27095 58 Ru -0.00201 -0.01930 -0.04955 59 Ru -0.00142 -0.00400 0.00490 60 Ru 0.00412 0.17004 0.05267 61 Ru 0.00008 0.00008 1.60577 62 Ru -0.00021 -0.05979 -2.39782 63 Ru -0.00030 0.01492 0.31910 64 Ru -0.00039 -0.11578 -0.27515 65 Ru -0.00026 -0.01039 0.03180 66 Ru 0.00063 0.01507 0.03528 67 O -0.00935 0.05015 0.03834 68 O -0.00821 0.00163 0.05564 69 O 0.01022 0.00172 0.03573 70 O -0.00398 0.02650 0.01537 71 Ti -0.00293 0.00932 0.05830 72 Ti 0.00359 0.14527 0.16020 73 Ti -0.00004 -0.07874 0.02157 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196952 0.004904 20.166875 ( 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 -0.008385 0.049857 23.342383 ( 0.0000, 0.0000, 0.0000) 9 O 3.197503 -0.003163 22.788463 ( 0.0000, 0.0000, 0.0000) 10 O 1.259663 1.562915 21.387879 ( 0.0000, 0.0000, 0.0000) 11 O 5.133241 1.562982 21.385262 ( 0.0000, 0.0000, 0.0000) 12 O -0.006614 0.031142 25.917437 ( 0.0000, 0.0000, 0.0000) 13 O 4.433379 1.567740 24.696458 ( 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 3.196991 3.118089 20.175758 ( 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 -0.005452 3.003394 23.362968 ( 0.0000, 0.0000, 0.0000) 23 O 3.197439 3.124698 22.785992 ( 0.0000, 0.0000, 0.0000) 24 O 1.224086 4.669851 21.440814 ( 0.0000, 0.0000, 0.0000) 25 O 5.169736 4.669833 21.439704 ( 0.0000, 0.0000, 0.0000) 26 O 0.000024 3.066614 25.921399 ( 0.0000, 0.0000, 0.0000) 27 O 4.486254 4.703547 24.786153 ( 0.0000, 0.0000, 0.0000) 28 O 1.902582 4.706098 24.774917 ( 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 3.197027 6.222581 20.183976 ( 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 -0.004774 6.227944 23.570006 ( 0.0000, 0.0000, 0.0000) 38 O 3.197492 6.233912 22.544632 ( 0.0000, 0.0000, 0.0000) 39 O 1.223318 7.787976 21.431770 ( 0.0000, 0.0000, 0.0000) 40 O 5.169701 7.787541 21.428917 ( 0.0000, 0.0000, 0.0000) 41 O 4.486081 7.770224 24.812267 ( 0.0000, 0.0000, 0.0000) 42 O 1.900680 7.770097 24.805885 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001488 0.030661 21.349006 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196557 1.557837 21.486014 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191726 -0.022625 24.915749 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005047 1.493263 24.829681 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001029 3.096770 21.363003 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196798 4.657807 21.472009 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193047 3.152240 24.887309 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001213 6.226361 21.438254 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196681 7.801449 21.470218 ( 0.0000, 0.0000, 0.0000) 67 O 3.184639 6.177472 26.884249 ( 0.0000, 0.0000, 0.0000) 68 O 3.177998 3.037287 26.572194 ( 0.0000, 0.0000, 0.0000) 69 O 3.183341 0.119421 26.597530 ( 0.0000, 0.0000, 0.0000) 70 O 1.950966 1.562700 24.683448 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194520 6.217417 25.241421 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002007 4.359350 24.571937 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003917 7.929467 24.447560 ( 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 23:26:24 -2.77 +inf -536.249067 3 1 iter: 2 23:27:25 -3.10 -2.86 -536.721488 3 1 iter: 3 23:28:26 -3.30 -2.38 -536.661583 3 1 iter: 4 23:29:28 -3.88 -2.21 -536.239894 3 1 iter: 5 23:30:29 -4.50 -3.45 -536.239041 2 1 iter: 6 23:31:31 -4.94 -3.64 -536.236951 2 1 iter: 7 23:32:32 -5.22 -3.69 -536.237564 2 1 iter: 8 23:33:33 -5.22 -3.79 -536.235198 2 1 iter: 9 23:34:34 -5.40 -3.77 -536.249858 2 1 iter: 10 23:35:35 -5.70 -3.27 -536.240159 2 1 iter: 11 23:36:37 -5.72 -3.71 -536.236463 2 1 iter: 12 23:37:38 -6.10 -4.11 -536.238885 2 1 iter: 13 23:38:39 -6.34 -3.86 -536.237511 2 1 iter: 14 23:39:40 -6.64 -4.23 -536.236854 2 1 iter: 15 23:40:41 -7.09 -4.44 -536.236578 2 1 iter: 16 23:41:42 -6.84 -4.45 -536.236465 2 1 iter: 17 23:42:44 -6.93 -4.48 -536.236614 2 1 iter: 18 23:43:45 -7.10 -4.61 -536.236443 2 1 iter: 19 23:44:46 -7.45 -4.49 -536.236951 2 1 Converged after 19 iterations. Dipole moment: (-54.739624, -61.360608, -0.510643) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.904061 Potential: -593.172929 External: +0.000000 XC: -396.899822 Entropy (-ST): -1.777044 Local: +24.820260 -------------------------- Free energy: -537.125472 Extrapolated: -536.236951 Dipole-layer corrected work functions: 5.683302, 7.232550 eV Fermi level: -6.45793 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55008 0.47690 0 335 -6.48588 0.37962 0 336 -6.43543 0.29600 0 337 -6.42908 0.28559 1 334 -6.49688 0.39745 1 335 -6.48718 0.38174 1 336 -6.45863 0.33450 1 337 -6.41830 0.26813 No gap Forces in eV/Ang: 0 O -0.00005 -0.03236 -0.30584 1 O 0.00014 -0.00637 0.53850 2 O -0.45378 0.00013 -0.65935 3 O 0.45389 0.00021 -0.65932 4 O -0.00266 -0.00085 0.00520 5 O 0.00291 0.02650 -0.16776 6 O -0.00272 0.01351 -0.04870 7 O 0.00240 0.01348 -0.04967 8 O -0.00471 -0.03344 0.02689 9 O 0.00111 0.00035 0.00775 10 O 0.00727 -0.00215 0.02938 11 O 0.00320 -0.00657 0.03410 12 O -0.00815 0.05521 -0.00393 13 O -0.02465 0.00475 0.05085 14 O -0.00004 0.05095 -0.31094 15 O 0.00032 0.00324 0.53996 16 O -0.45313 -0.00905 -0.64925 17 O 0.45323 -0.00908 -0.64926 18 O -0.00343 -0.00110 -0.00616 19 O 0.00175 0.07812 -0.00741 20 O -0.05663 -0.00641 -0.01570 21 O 0.05626 -0.00642 -0.01740 22 O 0.00201 -0.01339 -0.06037 23 O 0.00083 -0.02680 -0.00491 24 O 0.00565 -0.01253 -0.02052 25 O -0.00742 -0.01081 -0.01771 26 O 0.00150 0.03436 -0.03212 27 O -0.04227 0.02491 0.02680 28 O 0.03030 0.03081 0.04122 29 O 0.00006 0.00613 -0.31806 30 O 0.00013 -0.00302 0.57809 31 O -0.45331 0.00970 -0.64978 32 O 0.45327 0.00974 -0.64974 33 O -0.00214 0.00981 -0.00179 34 O 0.00128 0.02241 0.61268 35 O -0.05697 0.00733 -0.01558 36 O 0.05647 0.00720 -0.01641 37 O -0.00678 -0.00899 -0.04270 38 O -0.00041 -0.00838 0.02323 39 O 0.02288 -0.04049 -0.01780 40 O -0.01900 -0.03918 -0.00951 41 O -0.00128 -0.00228 0.05792 42 O 0.02906 -0.00142 0.04685 43 O 0.00005 0.00805 1.44094 44 O 0.00020 -0.00927 1.43787 45 O 0.00018 -0.00264 1.40716 46 Ru 0.00008 0.00008 1.59968 47 Ru -0.00035 -0.00029 -2.41548 48 Ru -0.00025 0.07568 0.29184 49 Ru 0.00004 0.00523 -0.50627 50 Ru -0.00044 -0.01974 0.00254 51 Ru -0.00200 0.00232 0.07006 52 Ru 0.00992 0.02479 0.03178 53 Ru 0.00161 0.03799 0.01156 54 Ru -0.00000 -0.00020 1.60267 55 Ru -0.00055 0.06105 -2.39109 56 Ru -0.00084 -0.04966 0.36249 57 Ru 0.00052 0.06908 -0.27640 58 Ru -0.00160 -0.02129 -0.05278 59 Ru -0.00121 -0.00179 -0.01105 60 Ru -0.00017 0.05397 0.03868 61 Ru 0.00008 -0.00003 1.60304 62 Ru -0.00024 -0.05925 -2.39504 63 Ru -0.00059 0.01436 0.33386 64 Ru -0.00022 -0.10867 -0.28513 65 Ru -0.00007 -0.02265 0.06832 66 Ru 0.00055 0.00675 0.00737 67 O -0.00960 0.04347 0.05587 68 O -0.00767 0.00891 0.02370 69 O 0.00301 -0.00698 0.01876 70 O 0.01087 0.02791 0.02564 71 Ti -0.00074 0.03235 0.04943 72 Ti 0.00035 0.03097 0.07716 73 Ti 0.00444 -0.05145 0.01744 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196786 0.004569 20.166786 ( 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 -0.008370 0.046118 23.341941 ( 0.0000, 0.0000, 0.0000) 9 O 3.197524 -0.001606 22.787901 ( 0.0000, 0.0000, 0.0000) 10 O 1.258465 1.561769 21.390428 ( 0.0000, 0.0000, 0.0000) 11 O 5.134428 1.561676 21.387858 ( 0.0000, 0.0000, 0.0000) 12 O -0.007248 0.029692 25.919653 ( 0.0000, 0.0000, 0.0000) 13 O 4.433237 1.568408 24.700127 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196831 3.119104 20.174100 ( 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 -0.005395 3.000929 23.360279 ( 0.0000, 0.0000, 0.0000) 23 O 3.197340 3.123054 22.785850 ( 0.0000, 0.0000, 0.0000) 24 O 1.224347 4.668954 21.439796 ( 0.0000, 0.0000, 0.0000) 25 O 5.169288 4.669031 21.438708 ( 0.0000, 0.0000, 0.0000) 26 O 0.000031 3.072432 25.918592 ( 0.0000, 0.0000, 0.0000) 27 O 4.484972 4.706865 24.787760 ( 0.0000, 0.0000, 0.0000) 28 O 1.903448 4.709588 24.777373 ( 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 3.196882 6.223131 20.184820 ( 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 -0.004524 6.224423 23.570005 ( 0.0000, 0.0000, 0.0000) 38 O 3.197351 6.233814 22.545363 ( 0.0000, 0.0000, 0.0000) 39 O 1.223896 7.786768 21.433044 ( 0.0000, 0.0000, 0.0000) 40 O 5.169110 7.786452 21.430213 ( 0.0000, 0.0000, 0.0000) 41 O 4.487548 7.769804 24.814766 ( 0.0000, 0.0000, 0.0000) 42 O 1.900512 7.769586 24.808262 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001548 0.028967 21.349145 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196382 1.558354 21.485815 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191879 -0.021672 24.918498 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005059 1.491975 24.832114 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001158 3.095783 21.363202 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196676 4.657741 21.472785 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193215 3.157859 24.890572 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001240 6.225249 21.435919 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196635 7.802175 21.472281 ( 0.0000, 0.0000, 0.0000) 67 O 3.184698 6.181116 26.889033 ( 0.0000, 0.0000, 0.0000) 68 O 3.177690 3.036781 26.575016 ( 0.0000, 0.0000, 0.0000) 69 O 3.183956 0.119697 26.600086 ( 0.0000, 0.0000, 0.0000) 70 O 1.950801 1.564126 24.685297 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194568 6.219802 25.246203 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001801 4.362585 24.571155 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003820 7.924941 24.446793 ( 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 23:46:57 -2.87 +inf -536.445774 3 1 iter: 2 23:47:58 -1.96 -2.35 -563.453689 3 1 iter: 3 23:49:00 -2.34 -1.41 -538.548006 3 1 iter: 4 23:50:01 -2.47 -2.03 -536.315695 3 1 iter: 5 23:51:02 -3.18 -2.82 -536.313535 3 1 iter: 6 23:52:03 -3.64 -2.77 -536.253126 3 1 iter: 7 23:53:05 -3.91 -3.33 -536.234007 3 1 iter: 8 23:54:06 -4.72 -3.23 -536.251579 3 1 iter: 9 23:55:07 -4.87 -3.32 -536.242538 2 1 iter: 10 23:56:08 -4.95 -3.69 -536.238769 2 1 iter: 11 23:57:09 -5.20 -3.86 -536.240671 2 1 iter: 12 23:58:10 -5.52 -3.83 -536.239858 2 1 iter: 13 23:59:11 -5.74 -4.00 -536.238545 2 1 iter: 14 00:00:12 -5.85 -3.99 -536.239605 2 1 iter: 15 00:01:13 -6.01 -4.17 -536.239939 2 1 iter: 16 00:02:14 -6.05 -4.19 -536.238279 2 1 iter: 17 00:03:15 -6.48 -4.19 -536.239161 2 1 iter: 18 00:04:16 -6.72 -4.49 -536.238579 2 1 iter: 19 00:05:17 -7.02 -4.31 -536.238562 2 1 iter: 20 00:06:18 -7.39 -4.42 -536.238413 2 1 iter: 21 00:07:19 -6.93 -4.33 -536.239080 2 1 iter: 22 00:08:20 -6.84 -4.75 -536.238831 2 1 iter: 23 00:09:22 -6.94 -4.69 -536.239141 2 1 iter: 24 00:10:23 -7.34 -4.97 -536.239207 2 1 iter: 25 00:11:24 -7.77 -5.02 -536.239278 2 1 Converged after 25 iterations. Dipole moment: (-54.724692, -61.115325, -0.510035) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.196268 Potential: -592.597544 External: +0.000000 XC: -396.771498 Entropy (-ST): -1.776245 Local: +24.821619 -------------------------- Free energy: -537.127401 Extrapolated: -536.239278 Dipole-layer corrected work functions: 5.683294, 7.230697 eV Fermi level: -6.45700 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55049 0.47872 0 335 -6.48484 0.37945 0 336 -6.43415 0.29542 0 337 -6.42816 0.28560 1 334 -6.49565 0.39697 1 335 -6.48627 0.38178 1 336 -6.45779 0.33466 1 337 -6.41705 0.26764 No gap Forces in eV/Ang: 0 O -0.00006 -0.03432 -0.30584 1 O 0.00022 -0.00533 0.53850 2 O -0.45354 0.00010 -0.65949 3 O 0.45365 0.00019 -0.65944 4 O -0.00166 0.00403 0.01472 5 O 0.00279 0.02155 -0.16072 6 O -0.00207 0.01292 -0.04794 7 O 0.00166 0.01287 -0.04925 8 O -0.00270 -0.03825 0.08608 9 O 0.00095 -0.02053 0.03031 10 O 0.03604 0.00641 -0.00858 11 O -0.02572 0.00558 -0.00200 12 O -0.00280 0.09581 -0.03037 13 O -0.03492 0.01059 0.04167 14 O -0.00005 0.05105 -0.31052 15 O 0.00042 0.00228 0.53909 16 O -0.45304 -0.00905 -0.64949 17 O 0.45316 -0.00908 -0.64948 18 O -0.00274 -0.01467 0.01804 19 O 0.00121 0.07254 -0.00348 20 O -0.05623 -0.00405 -0.01684 21 O 0.05575 -0.00400 -0.01889 22 O 0.00487 0.05999 0.05628 23 O 0.00255 -0.01794 0.01701 24 O -0.00028 -0.01256 -0.01338 25 O -0.00108 -0.01149 -0.00951 26 O 0.00145 -0.03599 -0.02346 27 O -0.03331 0.01048 0.02015 28 O 0.02233 0.02516 0.03453 29 O 0.00002 0.00588 -0.31770 30 O 0.00018 -0.00281 0.57869 31 O -0.45326 0.00962 -0.64995 32 O 0.45322 0.00966 -0.64988 33 O -0.00090 0.00720 -0.01222 34 O 0.00103 0.02271 0.60123 35 O -0.05718 0.00663 -0.01563 36 O 0.05657 0.00645 -0.01682 37 O -0.01353 0.01597 -0.04732 38 O 0.00053 -0.01372 0.02682 39 O 0.01413 -0.03419 -0.03097 40 O -0.01020 -0.03456 -0.02035 41 O -0.01497 0.01549 0.06124 42 O 0.02642 0.01712 0.04856 43 O 0.00007 0.00758 1.44057 44 O 0.00022 -0.00906 1.43814 45 O 0.00017 -0.00245 1.40726 46 Ru 0.00007 0.00025 1.59904 47 Ru -0.00041 -0.00077 -2.41634 48 Ru -0.00054 0.07173 0.29424 49 Ru 0.00022 0.00803 -0.50835 50 Ru 0.00139 -0.01411 0.01432 51 Ru 0.00038 0.00030 0.08235 52 Ru 0.00999 0.05819 0.01809 53 Ru 0.00011 0.03946 -0.01197 54 Ru -0.00000 -0.00018 1.60152 55 Ru -0.00061 0.06083 -2.39247 56 Ru -0.00113 -0.04490 0.35655 57 Ru 0.00072 0.06384 -0.28070 58 Ru -0.00017 -0.01579 -0.04487 59 Ru -0.00088 -0.00066 -0.01820 60 Ru -0.00420 -0.00433 0.02457 61 Ru 0.00007 -0.00009 1.60257 62 Ru -0.00028 -0.05871 -2.39582 63 Ru -0.00083 0.01398 0.34403 64 Ru -0.00007 -0.10265 -0.28878 65 Ru -0.00010 -0.02484 0.07413 66 Ru 0.00061 -0.00550 -0.01088 67 O -0.00459 0.03480 0.06367 68 O -0.00692 0.01765 0.00914 69 O -0.00595 -0.01192 0.01303 70 O 0.02993 0.03223 0.03644 71 Ti 0.00169 0.03923 0.05211 72 Ti -0.00269 -0.06335 0.00518 73 Ti 0.00897 -0.01659 0.02027 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196682 0.004506 20.167053 ( 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 -0.008420 0.044005 23.343717 ( 0.0000, 0.0000, 0.0000) 9 O 3.197541 -0.001232 22.788100 ( 0.0000, 0.0000, 0.0000) 10 O 1.258727 1.561425 21.391074 ( 0.0000, 0.0000, 0.0000) 11 O 5.134292 1.561267 21.388624 ( 0.0000, 0.0000, 0.0000) 12 O -0.007596 0.030458 25.920338 ( 0.0000, 0.0000, 0.0000) 13 O 4.432528 1.568981 24.702661 ( 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 3.196715 3.119360 20.173715 ( 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 -0.005302 2.999913 23.359759 ( 0.0000, 0.0000, 0.0000) 23 O 3.197330 3.122038 22.786268 ( 0.0000, 0.0000, 0.0000) 24 O 1.224418 4.668304 21.439196 ( 0.0000, 0.0000, 0.0000) 25 O 5.169092 4.668435 21.438188 ( 0.0000, 0.0000, 0.0000) 26 O 0.000050 3.074140 25.916334 ( 0.0000, 0.0000, 0.0000) 27 O 4.483879 4.708309 24.788834 ( 0.0000, 0.0000, 0.0000) 28 O 1.904201 4.711359 24.779117 ( 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 3.196803 6.223489 20.185030 ( 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 -0.004635 6.222738 23.569386 ( 0.0000, 0.0000, 0.0000) 38 O 3.197282 6.233552 22.546201 ( 0.0000, 0.0000, 0.0000) 39 O 1.224313 7.785761 21.433291 ( 0.0000, 0.0000, 0.0000) 40 O 5.168729 7.785485 21.430649 ( 0.0000, 0.0000, 0.0000) 41 O 4.487941 7.770315 24.816877 ( 0.0000, 0.0000, 0.0000) 42 O 1.900865 7.770014 24.810192 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001567 0.028160 21.349716 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196301 1.558685 21.487130 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192108 -0.019952 24.920049 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005078 1.491837 24.833992 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001224 3.094992 21.362362 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196598 4.657680 21.472911 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193215 3.160421 24.892367 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001261 6.224343 21.435825 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196610 7.802422 21.473029 ( 0.0000, 0.0000, 0.0000) 67 O 3.184735 6.183538 26.892792 ( 0.0000, 0.0000, 0.0000) 68 O 3.177496 3.036686 26.576499 ( 0.0000, 0.0000, 0.0000) 69 O 3.184144 0.119619 26.601567 ( 0.0000, 0.0000, 0.0000) 70 O 1.951308 1.565354 24.686990 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194641 6.221738 25.249675 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001741 4.363805 24.570579 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003631 7.921773 24.446709 ( 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 00:13:36 -3.31 +inf -536.294418 3 1 iter: 2 00:14:37 -2.41 -2.56 -546.765547 3 1 iter: 3 00:15:39 -2.60 -1.63 -536.336508 2 1 iter: 4 00:16:40 -3.34 -2.77 -536.287110 3 1 iter: 5 00:17:41 -3.91 -2.89 -536.263916 3 1 iter: 6 00:18:42 -4.28 -3.18 -536.246952 3 1 iter: 7 00:19:43 -4.64 -3.62 -536.241106 2 1 iter: 8 00:20:44 -5.27 -3.98 -536.244800 2 1 iter: 9 00:21:45 -5.32 -3.72 -536.239116 2 1 iter: 10 00:22:46 -5.74 -3.81 -536.240136 2 1 iter: 11 00:23:48 -6.07 -4.06 -536.242532 2 1 iter: 12 00:24:49 -6.19 -4.04 -536.240552 2 1 iter: 13 00:25:49 -6.48 -4.26 -536.241062 2 1 iter: 14 00:26:51 -6.47 -4.48 -536.241961 2 1 iter: 15 00:27:52 -6.81 -4.23 -536.239867 2 1 iter: 16 00:28:53 -6.85 -4.06 -536.241162 2 1 iter: 17 00:29:54 -7.42 -4.66 -536.240959 2 1 Converged after 17 iterations. Dipole moment: (-54.706870, -61.132254, -0.508738) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.940254 Potential: -592.386526 External: +0.000000 XC: -396.728123 Entropy (-ST): -1.776253 Local: +24.821562 -------------------------- Free energy: -537.129086 Extrapolated: -536.240959 Dipole-layer corrected work functions: 5.683373, 7.226839 eV Fermi level: -6.45511 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54950 0.47993 0 335 -6.48306 0.37963 0 336 -6.43179 0.29465 0 337 -6.42666 0.28624 1 334 -6.49363 0.39675 1 335 -6.48445 0.38189 1 336 -6.45588 0.33463 1 337 -6.41401 0.26579 No gap Forces in eV/Ang: 0 O -0.00008 -0.03551 -0.30600 1 O 0.00028 -0.00534 0.53917 2 O -0.45412 0.00015 -0.65870 3 O 0.45423 0.00025 -0.65863 4 O -0.00054 0.00839 0.01705 5 O 0.00253 0.01932 -0.14960 6 O -0.00232 0.01275 -0.04768 7 O 0.00187 0.01268 -0.04944 8 O 0.00313 -0.03414 0.08099 9 O 0.00091 -0.02889 0.04049 10 O 0.02860 0.00159 -0.01317 11 O -0.02394 0.00211 -0.00742 12 O 0.00367 0.08895 -0.02965 13 O -0.01507 0.01573 0.02607 14 O -0.00006 0.05066 -0.31003 15 O 0.00048 0.00230 0.53967 16 O -0.45371 -0.00907 -0.64873 17 O 0.45383 -0.00911 -0.64871 18 O -0.00151 -0.02081 0.02693 19 O 0.00064 0.06863 -0.01350 20 O -0.05642 -0.00330 -0.01792 21 O 0.05592 -0.00316 -0.02030 22 O 0.00422 0.08661 0.08174 23 O 0.00309 -0.00749 0.02787 24 O -0.00339 -0.01445 -0.00509 25 O 0.00241 -0.01430 -0.00199 26 O 0.00102 -0.04663 -0.00220 27 O -0.01590 0.01070 0.01867 28 O 0.00990 0.02669 0.03079 29 O -0.00001 0.00584 -0.31731 30 O 0.00020 -0.00267 0.57850 31 O -0.45401 0.00954 -0.64911 32 O 0.45397 0.00958 -0.64903 33 O 0.00006 0.00419 -0.01244 34 O 0.00074 0.02100 0.60027 35 O -0.05746 0.00670 -0.01634 36 O 0.05684 0.00646 -0.01792 37 O -0.01524 0.02172 -0.04373 38 O 0.00085 -0.01556 0.02198 39 O 0.00236 -0.02436 -0.02702 40 O -0.00028 -0.02448 -0.01849 41 O -0.00551 0.01906 0.06104 42 O 0.00802 0.02012 0.04956 43 O 0.00009 0.00731 1.43793 44 O 0.00022 -0.00886 1.43577 45 O 0.00016 -0.00237 1.40477 46 Ru 0.00007 0.00019 1.60087 47 Ru -0.00045 -0.00099 -2.41826 48 Ru -0.00065 0.07206 0.29924 49 Ru 0.00022 0.00734 -0.50882 50 Ru 0.00277 -0.01340 0.01563 51 Ru 0.00293 -0.00427 0.05952 52 Ru 0.00553 0.05196 0.00915 53 Ru 0.00010 0.02435 -0.04154 54 Ru 0.00000 -0.00007 1.60307 55 Ru -0.00064 0.06082 -2.39435 56 Ru -0.00121 -0.04529 0.35572 57 Ru 0.00075 0.06518 -0.28318 58 Ru 0.00071 -0.00949 -0.01800 59 Ru -0.00034 -0.00036 -0.01220 60 Ru -0.00584 -0.01479 0.01662 61 Ru 0.00007 -0.00009 1.60424 62 Ru -0.00032 -0.05851 -2.39737 63 Ru -0.00086 0.01371 0.34544 64 Ru -0.00010 -0.10082 -0.28705 65 Ru -0.00022 -0.01915 0.05587 66 Ru 0.00105 -0.01614 -0.01329 67 O 0.00082 0.03182 0.06368 68 O -0.00645 0.02493 0.01206 69 O -0.01305 -0.01215 0.01796 70 O 0.02681 0.03599 0.03684 71 Ti 0.00267 0.03032 0.05888 72 Ti -0.00433 -0.08923 -0.02716 73 Ti 0.01050 0.00050 0.03103 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196362 0.004616 20.168359 ( 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 -0.008365 0.036586 23.350832 ( 0.0000, 0.0000, 0.0000) 9 O 3.197628 -0.000984 22.790000 ( 0.0000, 0.0000, 0.0000) 10 O 1.260011 1.560210 21.392992 ( 0.0000, 0.0000, 0.0000) 11 O 5.133415 1.559882 21.391057 ( 0.0000, 0.0000, 0.0000) 12 O -0.008442 0.035070 25.921474 ( 0.0000, 0.0000, 0.0000) 13 O 4.430415 1.571311 24.710952 ( 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 3.196333 3.119465 20.173363 ( 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 -0.004942 2.999328 23.359891 ( 0.0000, 0.0000, 0.0000) 23 O 3.197400 3.118803 22.788350 ( 0.0000, 0.0000, 0.0000) 24 O 1.224511 4.665815 21.437302 ( 0.0000, 0.0000, 0.0000) 25 O 5.168593 4.666103 21.436607 ( 0.0000, 0.0000, 0.0000) 26 O 0.000129 3.078436 25.909730 ( 0.0000, 0.0000, 0.0000) 27 O 4.480450 4.713106 24.792637 ( 0.0000, 0.0000, 0.0000) 28 O 1.906488 4.717617 24.785283 ( 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 3.196574 6.224680 20.185355 ( 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 -0.005456 6.218349 23.565982 ( 0.0000, 0.0000, 0.0000) 38 O 3.197103 6.232257 22.549308 ( 0.0000, 0.0000, 0.0000) 39 O 1.225530 7.782024 21.433348 ( 0.0000, 0.0000, 0.0000) 40 O 5.167661 7.781888 21.431491 ( 0.0000, 0.0000, 0.0000) 41 O 4.489296 7.772342 24.825189 ( 0.0000, 0.0000, 0.0000) 42 O 1.901831 7.771757 24.817611 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001515 0.025130 21.351919 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196186 1.559446 21.492393 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192889 -0.013561 24.925015 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005123 1.491890 24.837699 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001392 3.092390 21.359742 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196359 4.657473 21.473074 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193027 3.168143 24.898285 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001327 6.221066 21.436834 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196579 7.802556 21.475012 ( 0.0000, 0.0000, 0.0000) 67 O 3.184914 6.191902 26.906261 ( 0.0000, 0.0000, 0.0000) 68 O 3.176682 3.037267 26.581784 ( 0.0000, 0.0000, 0.0000) 69 O 3.184229 0.119064 26.606838 ( 0.0000, 0.0000, 0.0000) 70 O 1.953476 1.570375 24.693182 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194941 6.228303 25.262005 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001700 4.365449 24.568950 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002729 7.912097 24.448092 ( 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 00:32:05 -2.31 +inf -536.260843 3 1 iter: 2 00:33:07 -2.49 -2.67 -542.057224 3 1 iter: 3 00:34:08 -2.76 -1.77 -536.290509 3 1 iter: 4 00:35:09 -3.42 -2.94 -536.285357 3 1 iter: 5 00:36:10 -4.07 -2.89 -536.258566 3 1 iter: 6 00:37:11 -4.30 -3.25 -536.243769 3 1 iter: 7 00:38:12 -4.95 -3.41 -536.250293 2 1 iter: 8 00:39:13 -5.07 -3.48 -536.251841 2 1 iter: 9 00:40:14 -4.90 -3.43 -536.244522 2 1 iter: 10 00:41:16 -5.32 -3.71 -536.245808 2 1 iter: 11 00:42:16 -5.47 -3.78 -536.246476 2 1 iter: 12 00:43:18 -5.42 -3.78 -536.246652 2 1 iter: 13 00:44:19 -5.60 -3.81 -536.242585 2 1 iter: 14 00:45:20 -5.92 -3.66 -536.245965 2 1 iter: 15 00:46:21 -6.45 -4.24 -536.246020 2 1 iter: 16 00:47:22 -6.69 -4.24 -536.244908 2 1 iter: 17 00:48:23 -6.53 -4.19 -536.245745 2 1 iter: 18 00:49:28 -6.94 -4.39 -536.245673 2 1 iter: 19 00:50:29 -6.92 -4.41 -536.245389 2 1 iter: 20 00:51:30 -7.01 -4.52 -536.245489 2 1 iter: 21 00:52:31 -6.85 -4.58 -536.246313 2 1 iter: 22 00:53:33 -7.10 -4.39 -536.245850 2 1 iter: 23 00:54:34 -7.33 -4.72 -536.245891 2 1 iter: 24 00:55:35 -7.60 -4.76 -536.245992 2 1 Converged after 24 iterations. Dipole moment: (-54.665670, -61.243516, -0.506847) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.214812 Potential: -591.781173 External: +0.000000 XC: -396.610975 Entropy (-ST): -1.774794 Local: +24.818742 -------------------------- Free energy: -537.133388 Extrapolated: -536.245992 Dipole-layer corrected work functions: 5.682721, 7.220451 eV Fermi level: -6.45159 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54826 0.48298 0 335 -6.48027 0.38082 0 336 -6.42604 0.29099 0 337 -6.42374 0.28722 1 334 -6.49059 0.39753 1 335 -6.48132 0.38252 1 336 -6.45265 0.33511 1 337 -6.40699 0.26022 No gap Forces in eV/Ang: 0 O -0.00009 -0.03799 -0.30535 1 O 0.00051 -0.00575 0.54208 2 O -0.45305 0.00021 -0.65875 3 O 0.45315 0.00031 -0.65862 4 O 0.00124 0.00481 0.02096 5 O 0.00240 0.01498 -0.11296 6 O -0.00173 0.01227 -0.04805 7 O 0.00102 0.01216 -0.05032 8 O 0.02824 0.02100 -0.00825 9 O 0.00100 -0.04014 0.04983 10 O -0.00570 -0.01369 -0.01026 11 O -0.00268 -0.01058 -0.00760 12 O 0.01983 0.05568 0.00342 13 O 0.04132 0.02501 -0.02373 14 O -0.00001 0.04824 -0.31038 15 O 0.00070 0.00296 0.54172 16 O -0.45285 -0.00916 -0.64890 17 O 0.45298 -0.00922 -0.64883 18 O 0.00079 -0.02120 0.04248 19 O -0.00019 0.05781 -0.03686 20 O -0.05686 -0.00251 -0.01659 21 O 0.05614 -0.00220 -0.01919 22 O 0.00073 0.08945 0.07204 23 O 0.00228 0.02075 0.04697 24 O -0.00836 -0.01840 0.01466 25 O 0.00924 -0.02022 0.01403 26 O -0.00013 -0.06522 0.07051 27 O 0.04322 0.00356 0.01055 28 O -0.03137 0.01232 0.00047 29 O -0.00007 0.00499 -0.31597 30 O 0.00030 -0.00218 0.57941 31 O -0.45322 0.00934 -0.64918 32 O 0.45317 0.00939 -0.64907 33 O 0.00196 -0.01024 -0.00393 34 O 0.00061 0.01134 0.60311 35 O -0.05805 0.00756 -0.01648 36 O 0.05728 0.00724 -0.01850 37 O -0.00752 0.04786 -0.02286 38 O 0.00296 -0.02330 -0.01025 39 O -0.03120 0.00769 -0.00595 40 O 0.02637 0.00664 -0.00652 41 O 0.00817 0.01555 0.04399 42 O -0.04379 0.01424 0.04674 43 O 0.00016 0.00674 1.44191 44 O 0.00020 -0.00849 1.44035 45 O 0.00016 -0.00216 1.40905 46 Ru 0.00007 0.00004 1.59999 47 Ru -0.00053 -0.00149 -2.41390 48 Ru -0.00175 0.07164 0.32175 49 Ru 0.00067 0.00205 -0.50585 50 Ru 0.00426 -0.00846 0.00846 51 Ru 0.00463 -0.01937 0.00272 52 Ru 0.00469 0.04181 0.02463 53 Ru 0.00426 -0.01312 -0.05268 54 Ru 0.00002 0.00022 1.60180 55 Ru -0.00069 0.06031 -2.38958 56 Ru -0.00228 -0.04614 0.36648 57 Ru 0.00119 0.07611 -0.28131 58 Ru 0.00428 -0.00026 0.03488 59 Ru 0.00103 -0.00945 0.00272 60 Ru -0.01023 -0.02323 0.02126 61 Ru 0.00007 -0.00007 1.60271 62 Ru -0.00041 -0.05769 -2.39161 63 Ru -0.00147 0.01389 0.35487 64 Ru 0.00019 -0.09626 -0.27691 65 Ru -0.00144 -0.00063 -0.00807 66 Ru 0.00091 -0.03342 -0.01692 67 O -0.01664 0.01480 0.00199 68 O -0.00173 0.03367 0.01513 69 O -0.03132 -0.01144 0.01837 70 O 0.00412 0.01285 0.02487 71 Ti 0.00108 0.00880 0.05015 72 Ti -0.00379 -0.08924 -0.05403 73 Ti 0.00193 0.02801 0.05931 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196340 0.004739 20.168906 ( 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 -0.007992 0.036197 23.351277 ( 0.0000, 0.0000, 0.0000) 9 O 3.197682 -0.002034 22.791441 ( 0.0000, 0.0000, 0.0000) 10 O 1.260409 1.560043 21.393420 ( 0.0000, 0.0000, 0.0000) 11 O 5.133152 1.559726 21.391668 ( 0.0000, 0.0000, 0.0000) 12 O -0.008163 0.038108 25.920745 ( 0.0000, 0.0000, 0.0000) 13 O 4.430452 1.571790 24.711313 ( 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 3.196276 3.118777 20.174308 ( 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 -0.004871 3.001761 23.360305 ( 0.0000, 0.0000, 0.0000) 23 O 3.197502 3.118623 22.789006 ( 0.0000, 0.0000, 0.0000) 24 O 1.224449 4.665272 21.437100 ( 0.0000, 0.0000, 0.0000) 25 O 5.168656 4.665564 21.436476 ( 0.0000, 0.0000, 0.0000) 26 O 0.000175 3.077151 25.910877 ( 0.0000, 0.0000, 0.0000) 27 O 4.480435 4.713409 24.793220 ( 0.0000, 0.0000, 0.0000) 28 O 1.906388 4.718313 24.785968 ( 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 3.196575 6.224717 20.184999 ( 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 -0.005914 6.220034 23.564001 ( 0.0000, 0.0000, 0.0000) 38 O 3.197183 6.231571 22.549669 ( 0.0000, 0.0000, 0.0000) 39 O 1.225606 7.781059 21.432291 ( 0.0000, 0.0000, 0.0000) 40 O 5.167649 7.780938 21.430687 ( 0.0000, 0.0000, 0.0000) 41 O 4.489223 7.772421 24.827339 ( 0.0000, 0.0000, 0.0000) 42 O 1.901819 7.771773 24.819412 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001401 0.024385 21.351906 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196270 1.558996 21.494360 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193215 -0.012462 24.925830 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005020 1.493064 24.835574 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001323 3.092065 21.358984 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196365 4.657289 21.472587 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192790 3.168376 24.899169 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001337 6.220491 21.439114 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196631 7.801977 21.474572 ( 0.0000, 0.0000, 0.0000) 67 O 3.184361 6.192662 26.907082 ( 0.0000, 0.0000, 0.0000) 68 O 3.176421 3.038356 26.582466 ( 0.0000, 0.0000, 0.0000) 69 O 3.183615 0.118629 26.607313 ( 0.0000, 0.0000, 0.0000) 70 O 1.954000 1.571398 24.693981 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194934 6.228885 25.263128 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001805 4.363462 24.570937 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002523 7.912686 24.450166 ( 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 00:57:46 -3.39 +inf -536.594717 3 1 iter: 2 00:58:48 -1.77 -2.24 -577.352016 4 1 iter: 3 00:59:49 -2.35 -1.32 -542.222810 4 1 iter: 4 01:00:50 -2.26 -1.78 -536.441457 3 1 iter: 5 01:01:51 -3.02 -2.60 -536.365666 3 1 iter: 6 01:02:52 -3.44 -2.65 -536.289025 3 1 iter: 7 01:03:54 -3.55 -3.01 -536.246309 3 1 iter: 8 01:04:55 -4.43 -2.88 -536.253491 3 1 iter: 9 01:05:56 -4.80 -3.61 -536.252689 2 1 iter: 10 01:06:57 -5.00 -3.60 -536.246836 2 1 iter: 11 01:07:58 -5.27 -4.01 -536.247894 2 1 iter: 12 01:08:59 -5.58 -4.07 -536.248812 2 1 iter: 13 01:10:00 -5.82 -3.99 -536.247610 2 1 iter: 14 01:11:01 -6.06 -4.13 -536.247172 2 1 iter: 15 01:12:03 -6.31 -4.46 -536.247935 2 1 iter: 16 01:13:04 -6.48 -4.25 -536.246996 2 1 iter: 17 01:14:05 -6.80 -4.58 -536.246926 2 1 iter: 18 01:15:06 -7.06 -4.73 -536.246976 2 1 iter: 19 01:16:07 -7.25 -4.74 -536.246845 2 1 iter: 20 01:17:08 -7.54 -4.80 -536.246621 2 1 Converged after 20 iterations. Dipole moment: (-54.697294, -61.357698, -0.506127) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.255589 Potential: -591.814392 External: +0.000000 XC: -396.618292 Entropy (-ST): -1.776421 Local: +24.818685 -------------------------- Free energy: -537.134831 Extrapolated: -536.246621 Dipole-layer corrected work functions: 5.683764, 7.219310 eV Fermi level: -6.45154 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54813 0.48287 0 335 -6.48004 0.38052 0 336 -6.42644 0.29173 0 337 -6.42355 0.28699 1 334 -6.49011 0.39684 1 335 -6.48100 0.38209 1 336 -6.45228 0.33457 1 337 -6.40830 0.26237 No gap Forces in eV/Ang: 0 O -0.00012 -0.03804 -0.30690 1 O 0.00056 -0.00607 0.54236 2 O -0.45435 0.00022 -0.65847 3 O 0.45444 0.00032 -0.65835 4 O 0.00142 0.00252 0.01714 5 O 0.00206 0.01510 -0.11531 6 O -0.00282 0.01248 -0.04840 7 O 0.00215 0.01235 -0.05102 8 O 0.02842 0.00801 -0.01557 9 O 0.00057 -0.03702 0.04178 10 O -0.01407 -0.01708 -0.00027 11 O 0.00681 -0.01413 0.00164 12 O 0.01825 0.03471 0.01968 13 O 0.04032 0.01549 -0.01748 14 O -0.00002 0.04718 -0.31147 15 O 0.00074 0.00367 0.54192 16 O -0.45419 -0.00939 -0.64856 17 O 0.45430 -0.00945 -0.64851 18 O 0.00093 -0.01857 0.03280 19 O -0.00046 0.05100 -0.04355 20 O -0.05770 -0.00408 -0.01721 21 O 0.05707 -0.00368 -0.01996 22 O 0.00050 0.05656 0.03667 23 O 0.00104 0.01632 0.04308 24 O -0.00565 -0.01723 0.01702 25 O 0.00680 -0.02006 0.01477 26 O -0.00054 -0.04034 0.06792 27 O 0.04049 0.00120 0.01687 28 O -0.03332 0.00791 0.00654 29 O -0.00008 0.00393 -0.31728 30 O 0.00030 -0.00219 0.57824 31 O -0.45453 0.00952 -0.64891 32 O 0.45447 0.00958 -0.64882 33 O 0.00202 -0.01454 0.00192 34 O 0.00034 0.00588 0.61049 35 O -0.05828 0.00872 -0.01780 36 O 0.05760 0.00840 -0.02010 37 O 0.00104 0.03242 -0.00266 38 O 0.00188 -0.02189 -0.01881 39 O -0.02966 0.01366 0.00741 40 O 0.02430 0.01395 0.00327 41 O 0.01791 0.01516 0.04437 42 O -0.05066 0.01313 0.04825 43 O 0.00018 0.00718 1.43514 44 O 0.00019 -0.00878 1.43320 45 O 0.00017 -0.00217 1.40218 46 Ru 0.00008 0.00011 1.60245 47 Ru -0.00053 -0.00120 -2.42226 48 Ru -0.00186 0.07383 0.32512 49 Ru 0.00050 0.00092 -0.50814 50 Ru 0.00245 -0.00194 0.00931 51 Ru 0.00357 -0.02259 -0.02096 52 Ru 0.00080 0.02075 0.00179 53 Ru 0.00826 -0.01974 -0.05684 54 Ru 0.00002 0.00009 1.60434 55 Ru -0.00066 0.06004 -2.39702 56 Ru -0.00233 -0.05054 0.37168 57 Ru 0.00099 0.08282 -0.28243 58 Ru 0.00317 0.00495 0.04890 59 Ru 0.00152 -0.00949 0.01059 60 Ru -0.00402 -0.00725 0.00379 61 Ru 0.00008 -0.00004 1.60495 62 Ru -0.00044 -0.05779 -2.39920 63 Ru -0.00141 0.01453 0.34688 64 Ru 0.00002 -0.09996 -0.27657 65 Ru -0.00129 0.00621 -0.04142 66 Ru -0.00004 -0.02967 -0.00818 67 O -0.01693 0.02170 0.02592 68 O 0.00060 0.03556 0.03444 69 O -0.03185 -0.00891 0.04427 70 O -0.00379 0.00114 0.02322 71 Ti 0.00134 0.00326 0.02774 72 Ti -0.00366 -0.03307 -0.03836 73 Ti -0.00055 0.02032 0.03905 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196194 0.004915 20.170763 ( 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 -0.006441 0.032260 23.353244 ( 0.0000, 0.0000, 0.0000) 9 O 3.197830 -0.004569 22.795764 ( 0.0000, 0.0000, 0.0000) 10 O 1.260705 1.558519 21.395764 ( 0.0000, 0.0000, 0.0000) 11 O 5.133080 1.558208 21.394596 ( 0.0000, 0.0000, 0.0000) 12 O -0.007561 0.045905 25.920913 ( 0.0000, 0.0000, 0.0000) 13 O 4.430940 1.573900 24.715016 ( 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 3.196029 3.117267 20.176380 ( 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 -0.004575 3.007380 23.361366 ( 0.0000, 0.0000, 0.0000) 23 O 3.197707 3.117239 22.791966 ( 0.0000, 0.0000, 0.0000) 24 O 1.224303 4.662776 21.436307 ( 0.0000, 0.0000, 0.0000) 25 O 5.168675 4.663068 21.435842 ( 0.0000, 0.0000, 0.0000) 26 O 0.000275 3.076802 25.912494 ( 0.0000, 0.0000, 0.0000) 27 O 4.480153 4.716510 24.796463 ( 0.0000, 0.0000, 0.0000) 28 O 1.906125 4.722841 24.790016 ( 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 3.196522 6.224845 20.184733 ( 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 -0.006848 6.222003 23.559255 ( 0.0000, 0.0000, 0.0000) 38 O 3.197299 6.229204 22.550835 ( 0.0000, 0.0000, 0.0000) 39 O 1.225496 7.778127 21.430841 ( 0.0000, 0.0000, 0.0000) 40 O 5.167781 7.778126 21.429819 ( 0.0000, 0.0000, 0.0000) 41 O 4.490468 7.773254 24.835941 ( 0.0000, 0.0000, 0.0000) 42 O 1.900533 7.772352 24.827135 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001122 0.021456 21.352683 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196430 1.557786 21.498921 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194147 -0.007810 24.929599 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004559 1.494402 24.831355 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001189 3.090590 21.358301 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196319 4.656577 21.472215 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192263 3.172538 24.903619 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001418 6.218279 21.441787 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196701 7.800320 21.474731 ( 0.0000, 0.0000, 0.0000) 67 O 3.182775 6.198211 26.914647 ( 0.0000, 0.0000, 0.0000) 68 O 3.175598 3.041573 26.587231 ( 0.0000, 0.0000, 0.0000) 69 O 3.181721 0.117471 26.611909 ( 0.0000, 0.0000, 0.0000) 70 O 1.955415 1.575117 24.698421 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195049 6.232666 25.270617 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002041 4.359814 24.573090 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001878 7.910718 24.455299 ( 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 01:19:20 -2.57 +inf -536.422216 3 1 iter: 2 01:20:21 -2.33 -2.55 -550.751216 3 1 iter: 3 01:21:22 -2.61 -1.55 -536.407417 4 1 iter: 4 01:22:24 -3.10 -2.47 -536.256410 2 1 iter: 5 01:23:25 -3.69 -3.05 -536.248809 3 1 iter: 6 01:24:26 -4.18 -3.48 -536.251098 2 1 iter: 7 01:25:27 -4.70 -3.60 -536.246730 2 1 iter: 8 01:26:28 -4.77 -3.52 -536.254310 2 1 iter: 9 01:27:30 -5.36 -3.49 -536.247898 2 1 iter: 10 01:28:31 -5.63 -3.80 -536.246424 2 1 iter: 11 01:29:33 -5.59 -3.62 -536.250679 2 1 iter: 12 01:30:34 -5.66 -3.66 -536.249907 2 1 iter: 13 01:31:35 -5.78 -3.95 -536.247666 2 1 iter: 14 01:32:36 -6.15 -4.10 -536.248467 2 1 iter: 15 01:33:37 -6.54 -4.28 -536.248925 2 1 iter: 16 01:34:38 -6.62 -4.30 -536.247493 2 1 iter: 17 01:35:39 -6.90 -4.05 -536.248667 2 1 iter: 18 01:36:41 -6.94 -4.42 -536.248904 2 1 iter: 19 01:37:42 -7.52 -4.45 -536.248775 2 1 Converged after 19 iterations. Dipole moment: (-54.832939, -61.501742, -0.508272) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.736008 Potential: -591.413069 External: +0.000000 XC: -396.511487 Entropy (-ST): -1.775723 Local: +24.827634 -------------------------- Free energy: -537.136636 Extrapolated: -536.248775 Dipole-layer corrected work functions: 5.683283, 7.225336 eV Fermi level: -6.45431 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55056 0.48241 0 335 -6.48295 0.38074 0 336 -6.42873 0.29092 0 337 -6.42559 0.28580 1 334 -6.49347 0.39778 1 335 -6.48360 0.38181 1 336 -6.45506 0.33459 1 337 -6.41222 0.26420 No gap Forces in eV/Ang: 0 O -0.00015 -0.03887 -0.30770 1 O 0.00074 -0.00686 0.54528 2 O -0.45418 0.00017 -0.65871 3 O 0.45428 0.00023 -0.65857 4 O 0.00129 -0.00393 0.00760 5 O 0.00124 0.01456 -0.09889 6 O -0.00344 0.01258 -0.04714 7 O 0.00267 0.01241 -0.05052 8 O 0.02540 0.03069 -0.04329 9 O 0.00093 -0.04163 0.03555 10 O -0.02388 -0.02545 0.00350 11 O 0.01792 -0.02293 0.00240 12 O 0.00975 -0.01410 0.06094 13 O 0.03876 0.01536 -0.03406 14 O -0.00002 0.04430 -0.31138 15 O 0.00087 0.00549 0.54434 16 O -0.45405 -0.00949 -0.64878 17 O 0.45414 -0.00958 -0.64871 18 O 0.00322 -0.01906 0.01883 19 O -0.00086 0.03316 -0.04957 20 O -0.05878 -0.00662 -0.01483 21 O 0.05819 -0.00600 -0.01775 22 O 0.00135 -0.07824 -0.05840 23 O -0.00267 0.03976 0.03353 24 O -0.00001 -0.01051 0.02676 25 O 0.00285 -0.01590 0.02067 26 O -0.00098 -0.04186 0.06798 27 O 0.04327 -0.00683 0.01005 28 O -0.04006 -0.02394 -0.00811 29 O -0.00008 0.00159 -0.31673 30 O 0.00031 -0.00192 0.57952 31 O -0.45425 0.00955 -0.64922 32 O 0.45420 0.00962 -0.64915 33 O 0.00281 -0.03041 0.01367 34 O -0.00011 -0.00703 0.62349 35 O -0.05837 0.01073 -0.01732 36 O 0.05772 0.01035 -0.02004 37 O 0.02633 0.01469 0.06919 38 O 0.00041 -0.01053 -0.03327 39 O -0.02275 0.02374 0.02482 40 O 0.01859 0.02664 0.01452 41 O 0.01104 0.03433 -0.01168 42 O -0.03408 0.02925 0.00963 43 O 0.00026 0.00771 1.43946 44 O 0.00015 -0.00894 1.43716 45 O 0.00019 -0.00222 1.40658 46 Ru 0.00009 -0.00017 1.60202 47 Ru -0.00059 -0.00088 -2.41765 48 Ru -0.00241 0.07640 0.34674 49 Ru 0.00045 0.00174 -0.50142 50 Ru -0.00205 0.01665 0.00744 51 Ru 0.00086 -0.03069 -0.04530 52 Ru -0.00747 -0.02383 0.02859 53 Ru 0.01900 -0.01030 -0.00664 54 Ru 0.00004 0.00030 1.60395 55 Ru -0.00062 0.05936 -2.39171 56 Ru -0.00275 -0.05872 0.39130 57 Ru 0.00078 0.09550 -0.27764 58 Ru 0.00018 -0.00038 0.04574 59 Ru 0.00222 -0.03201 0.04323 60 Ru 0.00771 0.01773 0.01877 61 Ru 0.00011 -0.00003 1.60388 62 Ru -0.00054 -0.05780 -2.39385 63 Ru -0.00145 0.01502 0.34489 64 Ru 0.00001 -0.10332 -0.26989 65 Ru -0.00114 0.01039 -0.08464 66 Ru -0.00210 -0.01254 0.02708 67 O -0.00635 -0.00913 0.01000 68 O 0.01478 0.03107 0.00468 69 O -0.02372 0.00325 0.01902 70 O -0.03225 -0.03033 -0.00430 71 Ti -0.00060 -0.00485 0.01425 72 Ti -0.00152 0.10221 0.03494 73 Ti -0.00739 0.00383 0.00443 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196270 0.004878 20.170697 ( 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 -0.006137 0.034232 23.351974 ( 0.0000, 0.0000, 0.0000) 9 O 3.197806 -0.005098 22.795823 ( 0.0000, 0.0000, 0.0000) 10 O 1.260337 1.558526 21.394986 ( 0.0000, 0.0000, 0.0000) 11 O 5.133251 1.558288 21.393703 ( 0.0000, 0.0000, 0.0000) 12 O -0.007296 0.044754 25.921875 ( 0.0000, 0.0000, 0.0000) 13 O 4.431788 1.573744 24.713240 ( 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 3.196141 3.117073 20.176749 ( 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 -0.004613 3.006214 23.361165 ( 0.0000, 0.0000, 0.0000) 23 O 3.197644 3.118383 22.792344 ( 0.0000, 0.0000, 0.0000) 24 O 1.224222 4.663081 21.437077 ( 0.0000, 0.0000, 0.0000) 25 O 5.168848 4.663275 21.436495 ( 0.0000, 0.0000, 0.0000) 26 O 0.000239 3.075190 25.914038 ( 0.0000, 0.0000, 0.0000) 27 O 4.481350 4.715551 24.796013 ( 0.0000, 0.0000, 0.0000) 28 O 1.905244 4.721441 24.788968 ( 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 3.196601 6.224252 20.184875 ( 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 -0.006372 6.222495 23.561227 ( 0.0000, 0.0000, 0.0000) 38 O 3.197318 6.229322 22.549906 ( 0.0000, 0.0000, 0.0000) 39 O 1.224822 7.779293 21.431363 ( 0.0000, 0.0000, 0.0000) 40 O 5.168331 7.779278 21.430058 ( 0.0000, 0.0000, 0.0000) 41 O 4.490412 7.773676 24.834305 ( 0.0000, 0.0000, 0.0000) 42 O 1.899778 7.772774 24.826007 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001168 0.022442 21.352549 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196456 1.557397 21.497377 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193904 -0.008826 24.929025 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004349 1.493779 24.831769 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001157 3.090994 21.359256 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196380 4.656245 21.472798 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192370 3.171203 24.902696 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001431 6.219042 21.440202 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196665 7.800107 21.474653 ( 0.0000, 0.0000, 0.0000) 67 O 3.182768 6.196810 26.912753 ( 0.0000, 0.0000, 0.0000) 68 O 3.175981 3.041698 26.586235 ( 0.0000, 0.0000, 0.0000) 69 O 3.181415 0.117581 26.611265 ( 0.0000, 0.0000, 0.0000) 70 O 1.954703 1.573792 24.697542 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195021 6.231690 25.269146 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002068 4.360295 24.571899 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002130 7.912117 24.454580 ( 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 01:39:54 -3.66 +inf -536.245823 2 1 iter: 2 01:40:55 -3.84 -3.34 -536.645744 3 1 iter: 3 01:41:56 -4.01 -2.36 -536.244526 3 1 iter: 4 01:42:57 -4.93 -3.26 -536.249622 2 1 iter: 5 01:43:58 -5.57 -3.72 -536.249136 2 1 iter: 6 01:44:59 -5.67 -3.97 -536.248679 2 1 iter: 7 01:46:00 -5.86 -4.09 -536.249467 2 1 iter: 8 01:47:01 -6.20 -4.25 -536.250578 2 1 iter: 9 01:48:03 -6.59 -4.10 -536.248670 2 1 iter: 10 01:49:04 -6.75 -4.10 -536.249488 2 1 iter: 11 01:50:05 -6.59 -4.29 -536.249398 2 1 iter: 12 01:51:06 -6.55 -4.41 -536.250163 2 1 iter: 13 01:52:07 -7.22 -4.37 -536.249580 2 1 iter: 14 01:53:08 -7.66 -4.78 -536.249708 2 1 Converged after 14 iterations. Dipole moment: (-54.886616, -61.511474, -0.508895) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.761852 Potential: -591.431463 External: +0.000000 XC: -396.516744 Entropy (-ST): -1.775718 Local: +24.824506 -------------------------- Free energy: -537.137567 Extrapolated: -536.249708 Dipole-layer corrected work functions: 5.683108, 7.227052 eV Fermi level: -6.45508 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55079 0.48170 0 335 -6.48343 0.38028 0 336 -6.43019 0.29207 0 337 -6.42635 0.28577 1 334 -6.49428 0.39785 1 335 -6.48441 0.38188 1 336 -6.45581 0.33454 1 337 -6.41308 0.26434 No gap Forces in eV/Ang: 0 O -0.00014 -0.03807 -0.30786 1 O 0.00069 -0.00651 0.54456 2 O -0.45367 0.00012 -0.65871 3 O 0.45377 0.00018 -0.65858 4 O -0.00011 -0.00752 0.00316 5 O 0.00143 0.01447 -0.10756 6 O -0.00354 0.01230 -0.04718 7 O 0.00284 0.01222 -0.04997 8 O 0.02163 0.00720 -0.02112 9 O 0.00065 -0.02927 0.02771 10 O -0.00632 -0.01474 0.00475 11 O 0.00502 -0.01261 0.00573 12 O 0.00874 0.00392 0.03721 13 O 0.01838 -0.00243 -0.01834 14 O -0.00003 0.04482 -0.31271 15 O 0.00081 0.00508 0.54385 16 O -0.45347 -0.00942 -0.64881 17 O 0.45356 -0.00950 -0.64875 18 O 0.00176 -0.01556 0.01505 19 O -0.00015 0.03910 -0.03814 20 O -0.05840 -0.00652 -0.01388 21 O 0.05783 -0.00604 -0.01635 22 O 0.00278 -0.04449 -0.02728 23 O -0.00190 0.01728 0.02210 24 O 0.00079 -0.01034 0.01757 25 O 0.00198 -0.01351 0.01528 26 O 0.00055 -0.02008 0.03361 27 O 0.02159 -0.00188 0.01430 28 O -0.02267 -0.01327 0.00326 29 O -0.00006 0.00211 -0.31599 30 O 0.00028 -0.00202 0.57924 31 O -0.45366 0.00958 -0.64927 32 O 0.45363 0.00964 -0.64920 33 O 0.00171 -0.02279 0.00846 34 O 0.00010 -0.00345 0.60805 35 O -0.05838 0.00975 -0.01529 36 O 0.05776 0.00938 -0.01746 37 O 0.01298 0.01948 0.01972 38 O 0.00155 -0.01350 -0.02424 39 O -0.01005 0.01542 0.01394 40 O 0.00755 0.01698 0.00892 41 O 0.00344 0.01414 0.01315 42 O -0.02105 0.00576 0.03063 43 O 0.00021 0.00792 1.44008 44 O 0.00016 -0.00911 1.43781 45 O 0.00020 -0.00218 1.40721 46 Ru 0.00007 -0.00002 1.60059 47 Ru -0.00056 -0.00092 -2.41629 48 Ru -0.00245 0.07517 0.33878 49 Ru 0.00064 0.00189 -0.50358 50 Ru -0.00097 0.00217 0.00084 51 Ru -0.00139 -0.01507 -0.01108 52 Ru -0.00081 0.00109 0.03257 53 Ru 0.01029 -0.00270 0.02584 54 Ru 0.00001 0.00008 1.60263 55 Ru -0.00060 0.05985 -2.39065 56 Ru -0.00285 -0.05677 0.38756 57 Ru 0.00091 0.09192 -0.27814 58 Ru 0.00017 0.00483 0.01438 59 Ru 0.00197 -0.02691 0.02465 60 Ru 0.00379 0.01110 0.01340 61 Ru 0.00008 0.00002 1.60265 62 Ru -0.00051 -0.05818 -2.39322 63 Ru -0.00144 0.01539 0.34657 64 Ru 0.00024 -0.10282 -0.27329 65 Ru -0.00157 0.00727 -0.02880 66 Ru -0.00198 -0.00808 0.01176 67 O -0.01199 0.00681 0.02044 68 O 0.01113 0.02798 0.01832 69 O -0.02125 -0.00035 0.02078 70 O -0.00764 -0.01526 0.00527 71 Ti -0.00554 0.00121 0.00206 72 Ti -0.00056 0.04231 0.05598 73 Ti -0.00556 0.01532 -0.00407 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196274 0.004755 20.171444 ( 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 -0.004831 0.034890 23.351214 ( 0.0000, 0.0000, 0.0000) 9 O 3.197844 -0.007158 22.798136 ( 0.0000, 0.0000, 0.0000) 10 O 1.260051 1.557683 21.395128 ( 0.0000, 0.0000, 0.0000) 11 O 5.133401 1.557562 21.393979 ( 0.0000, 0.0000, 0.0000) 12 O -0.006672 0.046718 25.924063 ( 0.0000, 0.0000, 0.0000) 13 O 4.433114 1.574393 24.712753 ( 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 3.196187 3.116013 20.178205 ( 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 -0.004467 3.005894 23.360639 ( 0.0000, 0.0000, 0.0000) 23 O 3.197608 3.119316 22.794450 ( 0.0000, 0.0000, 0.0000) 24 O 1.224095 4.662171 21.437864 ( 0.0000, 0.0000, 0.0000) 25 O 5.169062 4.662210 21.437201 ( 0.0000, 0.0000, 0.0000) 26 O 0.000258 3.072885 25.916561 ( 0.0000, 0.0000, 0.0000) 27 O 4.482700 4.715914 24.797270 ( 0.0000, 0.0000, 0.0000) 28 O 1.903969 4.721677 24.789799 ( 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 3.196686 6.223283 20.185110 ( 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 -0.006004 6.223853 23.561947 ( 0.0000, 0.0000, 0.0000) 38 O 3.197403 6.228257 22.549040 ( 0.0000, 0.0000, 0.0000) 39 O 1.223945 7.779559 21.431651 ( 0.0000, 0.0000, 0.0000) 40 O 5.169044 7.779607 21.430212 ( 0.0000, 0.0000, 0.0000) 41 O 4.490942 7.774896 24.836407 ( 0.0000, 0.0000, 0.0000) 42 O 1.898163 7.773699 24.828661 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001135 0.022351 21.352665 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196499 1.556327 21.497602 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194027 -0.007887 24.930835 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003768 1.493558 24.831951 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001080 3.090787 21.359874 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196452 4.655055 21.473788 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192343 3.172066 24.903994 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001514 6.219034 21.439258 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196608 7.799148 21.474963 ( 0.0000, 0.0000, 0.0000) 67 O 3.181970 6.197904 26.914471 ( 0.0000, 0.0000, 0.0000) 68 O 3.176289 3.043570 26.587365 ( 0.0000, 0.0000, 0.0000) 69 O 3.180000 0.117216 26.612783 ( 0.0000, 0.0000, 0.0000) 70 O 1.954429 1.573685 24.698669 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194926 6.232420 25.271186 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002186 4.360037 24.571869 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002229 7.912759 24.455431 ( 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 01:55:19 -3.47 +inf -536.404771 3 1 iter: 2 01:56:20 -2.08 -2.39 -558.520461 3 1 iter: 3 01:57:21 -2.36 -1.46 -537.086888 3 1 iter: 4 01:58:22 -2.83 -2.27 -536.335437 3 1 iter: 5 01:59:24 -3.34 -2.75 -536.267515 3 1 iter: 6 02:00:25 -3.89 -3.28 -536.260751 3 1 iter: 7 02:01:25 -4.23 -3.44 -536.250262 2 1 iter: 8 02:02:26 -4.91 -3.82 -536.266453 2 1 iter: 9 02:03:27 -4.99 -3.24 -536.250782 2 1 iter: 10 02:04:29 -5.38 -3.99 -536.251510 2 1 iter: 11 02:05:30 -5.61 -4.02 -536.252219 2 1 iter: 12 02:06:31 -5.87 -3.91 -536.250814 2 1 iter: 13 02:07:33 -6.01 -4.17 -536.250453 2 1 iter: 14 02:08:34 -6.25 -4.37 -536.251835 2 1 iter: 15 02:09:35 -6.45 -4.10 -536.250995 2 1 iter: 16 02:10:37 -6.61 -4.31 -536.250270 2 1 iter: 17 02:11:39 -6.87 -4.65 -536.250415 2 1 iter: 18 02:12:40 -7.07 -4.70 -536.250000 2 1 iter: 19 02:13:41 -7.39 -4.55 -536.249876 2 1 iter: 20 02:14:42 -7.84 -4.55 -536.250140 2 1 Converged after 20 iterations. Dipole moment: (-55.044522, -61.544420, -0.508315) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.448153 Potential: -591.189322 External: +0.000000 XC: -396.449961 Entropy (-ST): -1.777040 Local: +24.829510 -------------------------- Free energy: -537.138659 Extrapolated: -536.250140 Dipole-layer corrected work functions: 5.683580, 7.225766 eV Fermi level: -6.45467 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55040 0.48172 0 335 -6.48229 0.37907 0 336 -6.43105 0.29414 0 337 -6.42584 0.28561 1 334 -6.49352 0.39728 1 335 -6.48392 0.38174 1 336 -6.45501 0.33390 1 337 -6.41351 0.26569 No gap Forces in eV/Ang: 0 O -0.00013 -0.03841 -0.30799 1 O 0.00070 -0.00637 0.54623 2 O -0.45454 0.00008 -0.65835 3 O 0.45465 0.00011 -0.65823 4 O -0.00108 -0.00905 -0.00108 5 O 0.00073 0.01383 -0.10840 6 O -0.00431 0.01222 -0.04635 7 O 0.00356 0.01223 -0.04926 8 O 0.01331 -0.01580 0.00810 9 O 0.00057 -0.02589 0.02895 10 O 0.00413 -0.01092 0.00555 11 O -0.00049 -0.01016 0.00731 12 O 0.00679 0.00040 0.02880 13 O -0.00985 -0.00923 0.00044 14 O -0.00005 0.04478 -0.31246 15 O 0.00077 0.00522 0.54574 16 O -0.45427 -0.00935 -0.64843 17 O 0.45435 -0.00942 -0.64838 18 O 0.00187 -0.02073 0.00362 19 O 0.00004 0.03717 -0.03343 20 O -0.05936 -0.00795 -0.01293 21 O 0.05883 -0.00747 -0.01532 22 O 0.00521 -0.03136 -0.00194 23 O -0.00222 0.00786 0.01696 24 O 0.00471 -0.00509 0.00794 25 O -0.00203 -0.00790 0.00749 26 O 0.00105 0.02088 -0.00164 27 O -0.00125 0.01452 0.01725 28 O -0.00526 -0.00023 0.00978 29 O -0.00004 0.00203 -0.31645 30 O 0.00022 -0.00191 0.58030 31 O -0.45439 0.00955 -0.64896 32 O 0.45439 0.00962 -0.64891 33 O 0.00121 -0.02234 0.00713 34 O -0.00035 -0.00559 0.60663 35 O -0.05930 0.00974 -0.01432 36 O 0.05867 0.00933 -0.01643 37 O 0.00666 0.00755 0.01582 38 O 0.00103 -0.00734 -0.00834 39 O 0.01059 0.00558 0.00560 40 O -0.01003 0.00817 0.00458 41 O -0.00745 0.00536 0.01456 42 O 0.00548 -0.00512 0.02545 43 O 0.00022 0.00832 1.43612 44 O 0.00015 -0.00916 1.43370 45 O 0.00021 -0.00215 1.40304 46 Ru 0.00004 -0.00024 1.60255 47 Ru -0.00058 -0.00093 -2.41858 48 Ru -0.00240 0.07587 0.34044 49 Ru 0.00073 0.00331 -0.50425 50 Ru -0.00213 0.00432 -0.00108 51 Ru -0.00296 -0.01201 0.00707 52 Ru -0.00340 -0.00580 0.00433 53 Ru 0.00650 0.01378 0.01870 54 Ru -0.00000 0.00013 1.60458 55 Ru -0.00057 0.06048 -2.39350 56 Ru -0.00267 -0.05926 0.39303 57 Ru 0.00086 0.08854 -0.28064 58 Ru -0.00134 -0.00481 -0.00036 59 Ru 0.00091 -0.02111 0.01760 60 Ru 0.01053 -0.00301 -0.01318 61 Ru 0.00006 0.00015 1.60441 62 Ru -0.00054 -0.05887 -2.39643 63 Ru -0.00119 0.01401 0.34559 64 Ru 0.00043 -0.10070 -0.27694 65 Ru 0.00071 -0.00184 -0.01808 66 Ru -0.00251 0.00498 0.01872 67 O -0.00648 0.00211 0.02281 68 O 0.01425 0.01994 0.02684 69 O -0.01146 0.00603 0.03824 70 O 0.01040 -0.00383 0.01195 71 Ti -0.00720 0.00058 -0.01161 72 Ti 0.00028 0.02239 0.07498 73 Ti -0.00353 0.01842 -0.01622 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196199 0.004441 20.172621 ( 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 -0.002819 0.033658 23.351310 ( 0.0000, 0.0000, 0.0000) 9 O 3.197947 -0.010325 22.802190 ( 0.0000, 0.0000, 0.0000) 10 O 1.259727 1.555931 21.396226 ( 0.0000, 0.0000, 0.0000) 11 O 5.133697 1.555924 21.395389 ( 0.0000, 0.0000, 0.0000) 12 O -0.005848 0.050214 25.927091 ( 0.0000, 0.0000, 0.0000) 13 O 4.434332 1.575656 24.713614 ( 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 3.196210 3.114180 20.180027 ( 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 -0.004111 3.005724 23.360264 ( 0.0000, 0.0000, 0.0000) 23 O 3.197557 3.120058 22.797706 ( 0.0000, 0.0000, 0.0000) 24 O 1.224093 4.660393 21.438550 ( 0.0000, 0.0000, 0.0000) 25 O 5.169157 4.660209 21.437807 ( 0.0000, 0.0000, 0.0000) 26 O 0.000316 3.071607 25.919131 ( 0.0000, 0.0000, 0.0000) 27 O 4.483769 4.717821 24.799789 ( 0.0000, 0.0000, 0.0000) 28 O 1.902655 4.723405 24.791988 ( 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 3.196776 6.221833 20.185601 ( 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 -0.005584 6.225321 23.562027 ( 0.0000, 0.0000, 0.0000) 38 O 3.197513 6.226486 22.548397 ( 0.0000, 0.0000, 0.0000) 39 O 1.223332 7.779123 21.431955 ( 0.0000, 0.0000, 0.0000) 40 O 5.169510 7.779350 21.430479 ( 0.0000, 0.0000, 0.0000) 41 O 4.491657 7.776637 24.840943 ( 0.0000, 0.0000, 0.0000) 42 O 1.896484 7.774840 24.833832 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001102 0.021478 21.353170 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196502 1.554669 21.498894 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194250 -0.005848 24.934210 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002875 1.493969 24.831628 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001028 3.089867 21.360688 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196514 4.653107 21.475390 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192496 3.174580 24.906768 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001597 6.218237 21.437759 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196501 7.798018 21.476234 ( 0.0000, 0.0000, 0.0000) 67 O 3.180774 6.200738 26.919135 ( 0.0000, 0.0000, 0.0000) 68 O 3.176743 3.046587 26.590442 ( 0.0000, 0.0000, 0.0000) 69 O 3.177974 0.116838 26.616574 ( 0.0000, 0.0000, 0.0000) 70 O 1.954652 1.574568 24.701369 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194725 6.234421 25.275837 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002325 4.360530 24.574081 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002236 7.912247 24.457317 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:16:54 -3.02 +inf -536.262501 3 1 iter: 2 02:17:55 -3.51 -3.01 -536.491396 3 1 iter: 3 02:18:57 -3.67 -2.34 -536.451051 3 1 iter: 4 02:19:58 -4.21 -2.58 -536.256574 3 1 iter: 5 02:20:59 -4.96 -3.48 -536.251646 2 1 iter: 6 02:22:00 -5.29 -3.78 -536.250834 2 1 iter: 7 02:23:01 -5.55 -3.88 -536.253710 2 1 iter: 8 02:24:02 -5.68 -3.81 -536.252225 2 1 iter: 9 02:25:04 -5.82 -4.01 -536.252246 2 1 iter: 10 02:26:05 -5.86 -3.91 -536.250912 2 1 iter: 11 02:27:06 -6.27 -4.29 -536.252043 2 1 iter: 12 02:28:07 -6.45 -4.29 -536.250480 2 1 iter: 13 02:29:08 -7.10 -4.20 -536.251289 2 1 iter: 14 02:30:09 -7.24 -4.54 -536.251338 2 1 iter: 15 02:31:11 -7.36 -4.58 -536.251473 2 1 iter: 16 02:32:12 -7.27 -4.57 -536.251141 2 1 iter: 17 02:33:13 -7.12 -4.54 -536.251594 2 1 iter: 18 02:34:14 -7.30 -4.82 -536.251304 2 1 iter: 19 02:35:15 -7.50 -4.79 -536.251249 2 1 Converged after 19 iterations. Dipole moment: (-55.284072, -61.457333, -0.508859) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.660821 Potential: -590.560688 External: +0.000000 XC: -396.299274 Entropy (-ST): -1.777162 Local: +24.836473 -------------------------- Free energy: -537.139830 Extrapolated: -536.251249 Dipole-layer corrected work functions: 5.683840, 7.227673 eV Fermi level: -6.45576 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55202 0.48243 0 335 -6.48242 0.37750 0 336 -6.43279 0.29522 0 337 -6.42668 0.28520 1 334 -6.49447 0.39706 1 335 -6.48507 0.38184 1 336 -6.45572 0.33327 1 337 -6.41522 0.26668 No gap Forces in eV/Ang: 0 O -0.00014 -0.03916 -0.30873 1 O 0.00076 -0.00584 0.54922 2 O -0.45401 0.00004 -0.65929 3 O 0.45414 0.00004 -0.65917 4 O -0.00193 -0.01261 -0.00625 5 O -0.00036 0.01271 -0.10256 6 O -0.00460 0.01167 -0.04607 7 O 0.00375 0.01183 -0.04921 8 O 0.00018 -0.01293 0.02676 9 O -0.00021 -0.01369 0.01711 10 O 0.01684 -0.00620 0.00103 11 O -0.01095 -0.00680 0.00317 12 O 0.00407 0.00675 0.00304 13 O -0.03147 -0.01733 0.01180 14 O -0.00009 0.04387 -0.31264 15 O 0.00073 0.00545 0.54882 16 O -0.45366 -0.00937 -0.64935 17 O 0.45373 -0.00944 -0.64930 18 O 0.00265 -0.02365 -0.00988 19 O -0.00002 0.03080 -0.02327 20 O -0.06001 -0.00977 -0.01216 21 O 0.05950 -0.00925 -0.01449 22 O 0.00534 -0.00387 0.03850 23 O -0.00201 -0.00088 0.00994 24 O 0.00466 0.00240 -0.00217 25 O -0.00322 0.00051 -0.00068 26 O 0.00116 0.05500 -0.02631 27 O -0.01713 0.02882 0.01572 28 O 0.01272 0.00676 0.01062 29 O -0.00006 0.00168 -0.31698 30 O 0.00014 -0.00176 0.58254 31 O -0.45373 0.00960 -0.64999 32 O 0.45377 0.00967 -0.64995 33 O 0.00102 -0.01847 0.00532 34 O -0.00092 -0.00984 0.60057 35 O -0.05978 0.00937 -0.01342 36 O 0.05913 0.00884 -0.01553 37 O 0.00228 -0.00391 0.01924 38 O -0.00008 0.00402 0.00954 39 O 0.02349 -0.00344 -0.00288 40 O -0.02076 -0.00128 -0.00050 41 O -0.01263 -0.00498 0.00931 42 O 0.02397 -0.01198 0.00621 43 O 0.00022 0.00918 1.43757 44 O 0.00014 -0.00947 1.43486 45 O 0.00024 -0.00198 1.40444 46 Ru 0.00002 -0.00025 1.60089 47 Ru -0.00062 -0.00083 -2.41787 48 Ru -0.00252 0.07625 0.34555 49 Ru 0.00099 0.00551 -0.50218 50 Ru -0.00070 -0.00029 -0.00408 51 Ru -0.00366 -0.01202 0.02390 52 Ru -0.00708 -0.00782 0.01590 53 Ru 0.00240 0.00925 0.04033 54 Ru -0.00002 -0.00001 1.60267 55 Ru -0.00055 0.06083 -2.39296 56 Ru -0.00249 -0.06391 0.40002 57 Ru 0.00080 0.08573 -0.28203 58 Ru -0.00142 -0.00977 -0.01162 59 Ru -0.00003 -0.01470 0.01070 60 Ru 0.01255 -0.02198 -0.01491 61 Ru 0.00003 0.00028 1.60239 62 Ru -0.00061 -0.05957 -2.39644 63 Ru -0.00086 0.01233 0.34999 64 Ru 0.00073 -0.09667 -0.27858 65 Ru 0.00266 -0.00357 0.00252 66 Ru -0.00266 0.00915 0.02009 67 O 0.00601 -0.00660 0.02970 68 O 0.01977 0.00392 0.00419 69 O 0.00265 0.01246 0.03699 70 O 0.02199 -0.00132 0.01132 71 Ti -0.01102 0.00629 -0.00821 72 Ti 0.00183 -0.01309 0.05039 73 Ti 0.00169 0.01555 -0.02703 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196034 0.003955 20.173790 ( 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 -0.001078 0.031035 23.353310 ( 0.0000, 0.0000, 0.0000) 9 O 3.198031 -0.012926 22.806060 ( 0.0000, 0.0000, 0.0000) 10 O 1.259816 1.553970 21.397366 ( 0.0000, 0.0000, 0.0000) 11 O 5.133635 1.554018 21.396894 ( 0.0000, 0.0000, 0.0000) 12 O -0.005320 0.053486 25.930564 ( 0.0000, 0.0000, 0.0000) 13 O 4.434641 1.577123 24.716446 ( 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 3.196207 3.112470 20.181163 ( 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 -0.003666 3.004573 23.360782 ( 0.0000, 0.0000, 0.0000) 23 O 3.197460 3.120105 22.801310 ( 0.0000, 0.0000, 0.0000) 24 O 1.224134 4.658360 21.438790 ( 0.0000, 0.0000, 0.0000) 25 O 5.169101 4.657981 21.438047 ( 0.0000, 0.0000, 0.0000) 26 O 0.000378 3.072565 25.919123 ( 0.0000, 0.0000, 0.0000) 27 O 4.483820 4.721150 24.803029 ( 0.0000, 0.0000, 0.0000) 28 O 1.902221 4.726442 24.795368 ( 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 3.196821 6.220532 20.186371 ( 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 -0.005200 6.224731 23.562506 ( 0.0000, 0.0000, 0.0000) 38 O 3.197531 6.224889 22.548621 ( 0.0000, 0.0000, 0.0000) 39 O 1.223196 7.778200 21.432701 ( 0.0000, 0.0000, 0.0000) 40 O 5.169527 7.778631 21.431312 ( 0.0000, 0.0000, 0.0000) 41 O 4.492553 7.778803 24.846416 ( 0.0000, 0.0000, 0.0000) 42 O 1.895353 7.776348 24.839738 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001089 0.020214 21.354193 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196408 1.553314 21.500901 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194414 -0.002698 24.938876 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002093 1.493660 24.834187 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001048 3.088283 21.361046 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196500 4.651133 21.477306 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192800 3.178342 24.910526 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001649 6.216886 21.435589 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196337 7.797261 21.478339 ( 0.0000, 0.0000, 0.0000) 67 O 3.180092 6.205055 26.926881 ( 0.0000, 0.0000, 0.0000) 68 O 3.177380 3.049007 26.594091 ( 0.0000, 0.0000, 0.0000) 69 O 3.176429 0.116708 26.621589 ( 0.0000, 0.0000, 0.0000) 70 O 1.955472 1.576203 24.705334 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194466 6.237909 25.283213 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002367 4.361601 24.574413 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002051 7.909086 24.458271 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:37:26 -2.77 +inf -536.261634 3 1 iter: 2 02:38:27 -3.46 -3.07 -536.532397 3 1 iter: 3 02:39:29 -3.74 -2.29 -536.328994 2 1 iter: 4 02:40:30 -4.27 -2.83 -536.268041 3 1 iter: 5 02:41:31 -5.05 -3.18 -536.254019 3 1 iter: 6 02:42:32 -5.29 -3.75 -536.253613 2 1 iter: 7 02:43:33 -5.65 -3.74 -536.253368 2 1 iter: 8 02:44:35 -5.51 -3.83 -536.255336 2 1 iter: 9 02:45:36 -5.88 -3.76 -536.252284 2 1 iter: 10 02:46:37 -6.04 -4.00 -536.249268 2 1 iter: 11 02:47:37 -6.00 -3.56 -536.253911 2 1 iter: 12 02:48:39 -6.23 -3.89 -536.253846 2 1 iter: 13 02:49:40 -5.95 -4.05 -536.251383 2 1 iter: 14 02:50:41 -6.31 -4.08 -536.251896 2 1 iter: 15 02:51:42 -6.72 -4.22 -536.252591 2 1 iter: 16 02:52:44 -7.02 -4.54 -536.252169 2 1 iter: 17 02:53:45 -7.10 -4.33 -536.252803 2 1 iter: 18 02:54:46 -6.93 -4.72 -536.253203 2 1 iter: 19 02:55:47 -7.47 -4.56 -536.252551 2 1 Converged after 19 iterations. Dipole moment: (-55.498997, -61.350531, -0.508556) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.840980 Potential: -589.910825 External: +0.000000 XC: -396.140453 Entropy (-ST): -1.776965 Local: +24.846229 -------------------------- Free energy: -537.141034 Extrapolated: -536.252551 Dipole-layer corrected work functions: 5.683452, 7.226366 eV Fermi level: -6.45491 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55267 0.48442 0 335 -6.48067 0.37603 0 336 -6.43214 0.29555 0 337 -6.42608 0.28562 1 334 -6.49346 0.39680 1 335 -6.48444 0.38219 1 336 -6.45446 0.33258 1 337 -6.41376 0.26571 No gap Forces in eV/Ang: 0 O -0.00014 -0.04081 -0.30854 1 O 0.00084 -0.00536 0.55268 2 O -0.45389 0.00008 -0.65895 3 O 0.45403 0.00006 -0.65882 4 O -0.00242 -0.01574 0.00097 5 O -0.00144 0.00904 -0.08825 6 O -0.00448 0.01087 -0.04491 7 O 0.00350 0.01125 -0.04841 8 O -0.00755 0.00090 0.03118 9 O -0.00074 -0.01110 0.01406 10 O 0.01793 -0.01040 0.00291 11 O -0.01316 -0.01283 0.00511 12 O 0.00305 0.01505 -0.00224 13 O -0.02767 -0.02463 0.01230 14 O -0.00012 0.04296 -0.31194 15 O 0.00071 0.00563 0.55206 16 O -0.45353 -0.00928 -0.64903 17 O 0.45361 -0.00935 -0.64897 18 O 0.00300 -0.02452 -0.00529 19 O -0.00027 0.02271 -0.01815 20 O -0.06101 -0.01056 -0.01012 21 O 0.06046 -0.01001 -0.01241 22 O 0.00337 0.01647 0.05180 23 O -0.00176 0.00107 0.01617 24 O 0.00163 0.00025 -0.00544 25 O -0.00166 -0.00056 -0.00300 26 O 0.00100 0.05639 -0.02255 27 O -0.01017 0.03232 0.01879 28 O 0.01874 0.00297 0.01653 29 O -0.00009 0.00122 -0.31612 30 O 0.00008 -0.00153 0.58485 31 O -0.45360 0.00941 -0.64967 32 O 0.45367 0.00949 -0.64964 33 O 0.00127 -0.01332 0.00210 34 O -0.00149 -0.01503 0.59507 35 O -0.06088 0.00856 -0.01120 36 O 0.06016 0.00781 -0.01348 37 O -0.00307 0.00255 0.01069 38 O 0.00005 0.00652 0.01698 39 O 0.02331 -0.01278 -0.00948 40 O -0.02020 -0.01053 -0.00367 41 O -0.00389 -0.01258 0.01365 42 O 0.02301 -0.00570 0.00673 43 O 0.00023 0.00968 1.43884 44 O 0.00014 -0.00938 1.43613 45 O 0.00027 -0.00178 1.40556 46 Ru -0.00000 -0.00035 1.60119 47 Ru -0.00066 -0.00078 -2.41513 48 Ru -0.00274 0.07497 0.35574 49 Ru 0.00133 0.00658 -0.49846 50 Ru 0.00034 0.00084 -0.00833 51 Ru -0.00196 -0.00931 0.02963 52 Ru -0.00380 -0.02238 0.00364 53 Ru -0.00386 0.01330 0.02224 54 Ru -0.00004 0.00010 1.60257 55 Ru -0.00055 0.06144 -2.39068 56 Ru -0.00240 -0.06685 0.40804 57 Ru 0.00088 0.08273 -0.28278 58 Ru -0.00046 -0.01095 -0.00970 59 Ru -0.00032 -0.00357 0.00503 60 Ru 0.01037 -0.03584 -0.03380 61 Ru 0.00000 0.00024 1.60238 62 Ru -0.00068 -0.06045 -2.39415 63 Ru -0.00062 0.01001 0.36123 64 Ru 0.00107 -0.09084 -0.27802 65 Ru 0.00299 -0.00009 0.02387 66 Ru -0.00075 0.00806 0.01624 67 O 0.00766 -0.01167 -0.00905 68 O 0.02554 -0.00064 0.00321 69 O 0.01810 0.00394 0.05017 70 O 0.01580 -0.00748 0.01722 71 Ti -0.00984 0.01305 -0.00322 72 Ti 0.00108 -0.03630 0.03161 73 Ti 0.00196 0.01311 -0.02291 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195737 0.002927 20.175828 ( 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 0.001535 0.027119 23.356411 ( 0.0000, 0.0000, 0.0000) 9 O 3.198169 -0.017553 22.812745 ( 0.0000, 0.0000, 0.0000) 10 O 1.260194 1.550585 21.399660 ( 0.0000, 0.0000, 0.0000) 11 O 5.133431 1.550659 21.399843 ( 0.0000, 0.0000, 0.0000) 12 O -0.004339 0.059925 25.935414 ( 0.0000, 0.0000, 0.0000) 13 O 4.434849 1.578937 24.720806 ( 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 3.196247 3.109105 20.183189 ( 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 -0.002939 3.004308 23.362199 ( 0.0000, 0.0000, 0.0000) 23 O 3.197324 3.120248 22.807221 ( 0.0000, 0.0000, 0.0000) 24 O 1.224207 4.655071 21.438983 ( 0.0000, 0.0000, 0.0000) 25 O 5.169011 4.654383 21.438285 ( 0.0000, 0.0000, 0.0000) 26 O 0.000505 3.074495 25.919928 ( 0.0000, 0.0000, 0.0000) 27 O 4.483863 4.726848 24.808469 ( 0.0000, 0.0000, 0.0000) 28 O 1.901824 4.731177 24.800944 ( 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 3.196924 6.218310 20.187422 ( 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 -0.004801 6.224961 23.562563 ( 0.0000, 0.0000, 0.0000) 38 O 3.197600 6.222337 22.549290 ( 0.0000, 0.0000, 0.0000) 39 O 1.223448 7.776096 21.433137 ( 0.0000, 0.0000, 0.0000) 40 O 5.169192 7.776907 21.432076 ( 0.0000, 0.0000, 0.0000) 41 O 4.493962 7.781664 24.855685 ( 0.0000, 0.0000, 0.0000) 42 O 1.893962 7.778473 24.849363 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001009 0.018007 21.355370 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196293 1.550763 21.505004 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194719 0.001346 24.946089 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000921 1.494183 24.836578 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001047 3.085645 21.361430 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196489 4.648067 21.480128 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193375 3.183493 24.915726 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001672 6.214745 21.433767 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196123 7.796005 21.481700 ( 0.0000, 0.0000, 0.0000) 67 O 3.178924 6.211362 26.937939 ( 0.0000, 0.0000, 0.0000) 68 O 3.178769 3.053219 26.599937 ( 0.0000, 0.0000, 0.0000) 69 O 3.174289 0.116341 26.630406 ( 0.0000, 0.0000, 0.0000) 70 O 1.956893 1.578688 24.711710 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.193900 6.243406 25.294271 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002471 4.362117 24.576966 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001691 7.905120 24.460406 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:57:58 -2.41 +inf -536.307642 3 1 iter: 2 02:59:00 -2.28 -2.54 -547.148161 3 1 iter: 3 03:00:01 -2.50 -1.62 -536.312204 3 1 iter: 4 03:01:03 -3.23 -2.84 -536.279019 3 1 iter: 5 03:02:04 -3.80 -2.99 -536.268009 3 1 iter: 6 03:03:05 -4.23 -3.24 -536.253556 3 1 iter: 7 03:04:06 -4.78 -3.49 -536.255063 2 1 iter: 8 03:05:07 -5.21 -3.57 -536.260311 2 1 iter: 9 03:06:07 -5.07 -3.45 -536.250493 2 1 iter: 10 03:07:09 -5.43 -3.56 -536.250947 2 1 iter: 11 03:08:10 -5.50 -3.61 -536.254306 2 1 iter: 12 03:09:11 -5.63 -3.87 -536.253412 2 1 iter: 13 03:10:13 -5.69 -4.02 -536.254899 2 1 iter: 14 03:11:14 -5.83 -3.77 -536.254290 2 1 iter: 15 03:12:15 -6.39 -4.17 -536.254261 2 1 iter: 16 03:13:16 -6.31 -4.17 -536.251460 2 1 iter: 17 03:14:17 -6.72 -3.91 -536.253382 2 1 iter: 18 03:15:18 -6.93 -4.43 -536.253411 2 1 iter: 19 03:16:20 -6.89 -4.49 -536.253379 2 1 iter: 20 03:17:21 -7.01 -4.52 -536.253198 2 1 iter: 21 03:18:22 -6.84 -4.44 -536.253897 2 1 iter: 22 03:19:24 -6.92 -4.53 -536.253360 2 1 iter: 23 03:20:25 -7.14 -4.78 -536.253370 2 1 iter: 24 03:21:26 -7.27 -4.81 -536.253737 2 1 iter: 25 03:22:27 -7.63 -4.77 -536.253577 2 1 Converged after 25 iterations. Dipole moment: (-55.832056, -61.104404, -0.510003) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +424.418968 Potential: -588.760970 External: +0.000000 XC: -395.884451 Entropy (-ST): -1.775759 Local: +24.860755 -------------------------- Free energy: -537.141457 Extrapolated: -536.253577 Dipole-layer corrected work functions: 5.683374, 7.230678 eV Fermi level: -6.45703 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55638 0.48652 0 335 -6.48174 0.37432 0 336 -6.43427 0.29557 0 337 -6.42861 0.28628 1 334 -6.49546 0.39662 1 335 -6.48689 0.38274 1 336 -6.45601 0.33164 1 337 -6.41454 0.26356 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00015 -0.04295 -0.30856 1 O 0.00102 -0.00474 0.55855 2 O -0.45365 0.00008 -0.65912 3 O 0.45380 0.00002 -0.65896 4 O -0.00266 -0.01722 0.00982 5 O -0.00273 0.00506 -0.07316 6 O -0.00455 0.00927 -0.04474 7 O 0.00334 0.00993 -0.04851 8 O -0.02440 0.02382 0.02362 9 O -0.00192 0.00677 -0.03012 10 O 0.01211 -0.01069 0.00325 11 O -0.01068 -0.01398 0.00100 12 O 0.00557 0.01973 -0.00576 13 O -0.02476 -0.03666 -0.00123 14 O -0.00017 0.04122 -0.31143 15 O 0.00065 0.00643 0.55716 16 O -0.45327 -0.00924 -0.64913 17 O 0.45335 -0.00931 -0.64906 18 O 0.00426 -0.01383 -0.00765 19 O -0.00068 0.00899 -0.01082 20 O -0.06243 -0.01281 -0.00820 21 O 0.06185 -0.01222 -0.01035 22 O 0.00058 0.01848 0.04975 23 O -0.00209 -0.01699 0.01013 24 O -0.00269 0.00758 -0.00954 25 O 0.00167 0.00944 -0.00683 26 O 0.00065 0.04298 -0.00211 27 O -0.00217 0.01246 0.00931 28 O 0.02527 -0.01231 0.00675 29 O -0.00016 0.00002 -0.31618 30 O -0.00002 -0.00107 0.58783 31 O -0.45327 0.00930 -0.64988 32 O 0.45339 0.00938 -0.64984 33 O 0.00126 -0.00137 -0.00385 34 O -0.00211 -0.02388 0.59153 35 O -0.06205 0.00763 -0.00968 36 O 0.06122 0.00662 -0.01208 37 O -0.00501 0.01189 0.01481 38 O -0.00117 0.01174 0.01766 39 O 0.01409 -0.01925 -0.00919 40 O -0.01067 -0.01757 -0.00253 41 O -0.00774 -0.00544 -0.01591 42 O 0.01816 -0.01119 -0.00638 43 O 0.00022 0.01050 1.44017 44 O 0.00012 -0.00927 1.43713 45 O 0.00030 -0.00118 1.40663 46 Ru -0.00004 -0.00054 1.60033 47 Ru -0.00070 -0.00065 -2.41337 48 Ru -0.00354 0.07373 0.36895 49 Ru 0.00191 0.00813 -0.49617 50 Ru 0.00284 -0.00658 -0.00487 51 Ru -0.00023 -0.01093 0.02511 52 Ru -0.00090 -0.02433 0.04837 53 Ru -0.00813 -0.00552 0.05581 54 Ru -0.00006 0.00019 1.60119 55 Ru -0.00054 0.06186 -2.38929 56 Ru -0.00221 -0.07494 0.42005 57 Ru 0.00088 0.08148 -0.28353 58 Ru 0.00081 -0.00805 -0.00244 59 Ru -0.00072 0.01215 -0.00794 60 Ru 0.00534 -0.04507 -0.01000 61 Ru -0.00004 0.00028 1.60087 62 Ru -0.00078 -0.06155 -2.39329 63 Ru -0.00025 0.00647 0.37394 64 Ru 0.00159 -0.08341 -0.27825 65 Ru 0.00325 0.00006 0.02899 66 Ru 0.00080 -0.00462 0.00364 67 O 0.00338 -0.00971 -0.03891 68 O 0.02222 -0.01420 -0.02834 69 O 0.03314 -0.01891 -0.01416 70 O -0.00568 -0.01508 0.00586 71 Ti -0.00594 0.02412 -0.00166 72 Ti 0.00262 -0.03429 0.01229 73 Ti 0.00428 0.00473 -0.01836 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ti O O O O Ti O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195779 0.002944 20.175181 ( 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 0.000287 0.028404 23.356017 ( 0.0000, 0.0000, 0.0000) 9 O 3.198098 -0.015939 22.810260 ( 0.0000, 0.0000, 0.0000) 10 O 1.260388 1.551523 21.399039 ( 0.0000, 0.0000, 0.0000) 11 O 5.133269 1.551527 21.399002 ( 0.0000, 0.0000, 0.0000) 12 O -0.004646 0.057982 25.933642 ( 0.0000, 0.0000, 0.0000) 13 O 4.434109 1.577708 24.719642 ( 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 3.196298 3.109899 20.182233 ( 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 -0.003138 3.004489 23.362512 ( 0.0000, 0.0000, 0.0000) 23 O 3.197330 3.119933 22.805353 ( 0.0000, 0.0000, 0.0000) 24 O 1.224210 4.656263 21.438703 ( 0.0000, 0.0000, 0.0000) 25 O 5.168998 4.655693 21.438043 ( 0.0000, 0.0000, 0.0000) 26 O 0.000481 3.075047 25.919175 ( 0.0000, 0.0000, 0.0000) 27 O 4.483459 4.725442 24.806920 ( 0.0000, 0.0000, 0.0000) 28 O 1.902569 4.729568 24.799359 ( 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 3.196905 6.218940 20.187079 ( 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 -0.005005 6.224826 23.562701 ( 0.0000, 0.0000, 0.0000) 38 O 3.197556 6.223419 22.549479 ( 0.0000, 0.0000, 0.0000) 39 O 1.223865 7.776420 21.432828 ( 0.0000, 0.0000, 0.0000) 40 O 5.168887 7.777152 21.431788 ( 0.0000, 0.0000, 0.0000) 41 O 4.493329 7.780549 24.852543 ( 0.0000, 0.0000, 0.0000) 42 O 1.895014 7.777572 24.846098 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001015 0.018641 21.354868 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196294 1.551470 21.504211 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194547 -0.000531 24.944219 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001434 1.494194 24.836697 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001062 3.086303 21.361098 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196476 4.649171 21.479177 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193373 3.181240 24.913642 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001598 6.215410 21.434921 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196188 7.796568 21.480885 ( 0.0000, 0.0000, 0.0000) 67 O 3.179498 6.209121 26.934074 ( 0.0000, 0.0000, 0.0000) 68 O 3.178757 3.051592 26.597782 ( 0.0000, 0.0000, 0.0000) 69 O 3.175567 0.116386 26.627836 ( 0.0000, 0.0000, 0.0000) 70 O 1.956576 1.577731 24.709796 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.193926 6.241933 25.290566 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002386 4.361744 24.576830 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001735 7.906310 24.459237 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:24:39 -3.35 +inf -536.276668 3 1 iter: 2 03:25:40 -3.60 -3.13 -536.381297 3 1 iter: 3 03:26:41 -3.78 -2.47 -536.457356 3 1 iter: 4 03:27:43 -4.25 -2.51 -536.253612 3 1 iter: 5 03:28:44 -5.23 -3.64 -536.254891 2 1 iter: 6 03:29:45 -5.59 -3.99 -536.252844 2 1 iter: 7 03:30:46 -5.74 -3.91 -536.254201 2 1 iter: 8 03:31:47 -5.79 -4.16 -536.254444 2 1 iter: 9 03:32:47 -6.06 -4.29 -536.253747 2 1 iter: 10 03:33:48 -6.33 -4.29 -536.255474 2 1 iter: 11 03:34:49 -6.42 -4.01 -536.255319 2 1 iter: 12 03:35:51 -6.78 -4.20 -536.254184 2 1 iter: 13 03:36:52 -6.97 -4.56 -536.254362 2 1 iter: 14 03:37:53 -7.26 -4.56 -536.254728 2 1 iter: 15 03:38:55 -7.49 -4.41 -536.254051 2 1 Converged after 15 iterations. Dipole moment: (-55.703296, -61.141665, -0.509289) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +424.984081 Potential: -589.210911 External: +0.000000 XC: -395.990080 Entropy (-ST): -1.776034 Local: +24.850876 -------------------------- Free energy: -537.142068 Extrapolated: -536.254051 Dipole-layer corrected work functions: 5.683647, 7.228785 eV Fermi level: -6.45622 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55550 0.48644 0 335 -6.48142 0.37512 0 336 -6.43331 0.29533 0 337 -6.42790 0.28645 1 334 -6.49459 0.39652 1 335 -6.48599 0.38259 1 336 -6.45534 0.33188 1 337 -6.41367 0.26347 Gap: 0.025 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00016 -0.04257 -0.30952 1 O 0.00098 -0.00501 0.55600 2 O -0.45392 0.00009 -0.65952 3 O 0.45407 0.00005 -0.65937 4 O -0.00296 -0.00931 0.00853 5 O -0.00199 0.00567 -0.08159 6 O -0.00457 0.00926 -0.04630 7 O 0.00345 0.00991 -0.04987 8 O -0.01168 0.02035 0.00909 9 O -0.00342 -0.00330 -0.00571 10 O 0.00449 -0.01142 0.00555 11 O -0.00422 -0.01278 0.00460 12 O 0.00542 0.02818 0.01464 13 O -0.00641 -0.03181 0.00367 14 O -0.00016 0.04196 -0.31254 15 O 0.00063 0.00630 0.55479 16 O -0.45358 -0.00929 -0.64950 17 O 0.45366 -0.00935 -0.64944 18 O 0.00295 -0.01328 0.00589 19 O -0.00061 0.01270 -0.01689 20 O -0.06204 -0.01205 -0.01051 21 O 0.06148 -0.01155 -0.01262 22 O -0.00079 0.00900 0.02739 23 O -0.00085 0.00044 0.01380 24 O -0.00335 -0.00156 -0.00276 25 O 0.00305 -0.00138 -0.00064 26 O -0.00022 0.02114 0.01781 27 O 0.00912 0.00631 0.00978 28 O 0.01138 -0.01231 0.01140 29 O -0.00016 0.00027 -0.31797 30 O 0.00002 -0.00111 0.58544 31 O -0.45362 0.00936 -0.65022 32 O 0.45372 0.00944 -0.65017 33 O 0.00124 -0.00217 -0.00240 34 O -0.00180 -0.02067 0.59865 35 O -0.06166 0.00780 -0.01179 36 O 0.06085 0.00681 -0.01426 37 O -0.00163 0.01467 0.01749 38 O -0.00097 0.00349 0.00655 39 O 0.00145 -0.01018 -0.00184 40 O 0.00003 -0.00931 0.00139 41 O 0.00552 -0.01445 -0.00195 42 O 0.00223 -0.00866 0.01167 43 O 0.00020 0.01017 1.43916 44 O 0.00013 -0.00923 1.43620 45 O 0.00028 -0.00117 1.40568 46 Ru -0.00002 -0.00049 1.60023 47 Ru -0.00067 -0.00071 -2.41659 48 Ru -0.00344 0.07436 0.36163 49 Ru 0.00170 0.00726 -0.49940 50 Ru 0.00347 -0.00754 0.00197 51 Ru 0.00078 -0.00785 0.00390 52 Ru -0.00430 -0.01237 0.02872 53 Ru -0.00570 -0.00551 0.04396 54 Ru -0.00005 0.00020 1.60119 55 Ru -0.00054 0.06158 -2.39218 56 Ru -0.00217 -0.07339 0.41096 57 Ru 0.00084 0.08219 -0.28413 58 Ru 0.00026 -0.00218 0.01014 59 Ru -0.00012 0.00517 -0.00223 60 Ru 0.00391 -0.02598 -0.00879 61 Ru -0.00002 0.00023 1.60091 62 Ru -0.00074 -0.06110 -2.39607 63 Ru -0.00032 0.00720 0.36780 64 Ru 0.00132 -0.08574 -0.27863 65 Ru 0.00225 0.00315 0.01223 66 Ru 0.00091 -0.00962 0.00002 67 O -0.00464 -0.00130 -0.02028 68 O 0.02336 -0.01172 -0.01541 69 O 0.02453 -0.01233 0.02033 70 O -0.00731 -0.02343 0.01582 71 Ti -0.00422 0.01309 -0.01035 72 Ti 0.00188 -0.00903 0.00689 73 Ti 0.00563 -0.00476 -0.01185 Writing to Ti-ABC1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.110 4.109 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 507.703 507.703 1.0% | Hamiltonian: 20.516 0.005 0.0% | Atomic: 2.673 0.032 0.0% | XC Correction: 2.641 2.641 0.0% | Calculate atomic Hamiltonians: 0.321 0.321 0.0% | Communicate: 8.639 8.639 0.0% | Hartree integrate/restrict: 0.177 0.177 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.344 1.936 0.0% | Communicate bwd 0: 0.616 0.616 0.0% | Communicate bwd 1: 0.712 0.712 0.0% | Communicate fwd 0: 0.605 0.605 0.0% | Communicate fwd 1: 0.744 0.744 0.0% | fft: 0.323 0.323 0.0% | fft2: 0.409 0.409 0.0% | XC 3D grid: 3.336 3.336 0.0% | vbar: 0.021 0.021 0.0% | LCAO initialization: 51.315 4.659 0.0% | LCAO eigensolver: 22.889 0.023 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.918 6.918 0.0% | Orbital Layouts: 15.874 15.874 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.072 0.072 0.0% | LCAO to grid: 20.044 20.044 0.0% | Set positions (LCAO WFS): 3.724 2.965 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.389 0.389 0.0% | mktci: 0.364 0.364 0.0% | Redistribute: 0.052 0.052 0.0% | SCF-cycle: 48972.649 41.605 0.1% | Davidson: 48126.314 8749.907 17.1% |------| Apply hamiltonian: 1218.368 1218.368 2.4% || Subspace diag: 7002.833 0.493 0.0% | calc_h_matrix: 2753.679 1830.405 3.6% || Apply hamiltonian: 923.274 923.274 1.8% || diagonalize: 476.014 476.014 0.9% | rotate_psi: 3772.648 3772.648 7.4% |--| calc. matrices: 19627.826 14097.164 27.6% |----------| Apply hamiltonian: 5530.662 5530.662 10.8% |---| diagonalize: 4258.802 4258.802 8.3% |--| rotate_psi: 7268.578 7268.578 14.2% |-----| Density: 106.013 0.026 0.0% | Atomic density matrices: 17.150 17.150 0.0% | Mix: 4.319 4.319 0.0% | Multipole moments: 0.731 0.731 0.0% | Pseudo density: 83.786 83.768 0.2% | Symmetrize density: 0.018 0.018 0.0% | Hamiltonian: 498.616 0.124 0.0% | Atomic: 63.034 0.790 0.0% | XC Correction: 62.244 62.244 0.1% | Calculate atomic Hamiltonians: 7.784 7.784 0.0% | Communicate: 209.121 209.121 0.4% | Hartree integrate/restrict: 4.233 4.233 0.0% | Poisson: 130.599 47.732 0.1% | Communicate bwd 0: 15.145 15.145 0.0% | Communicate bwd 1: 17.377 17.377 0.0% | Communicate fwd 0: 14.747 14.747 0.0% | Communicate fwd 1: 18.252 18.252 0.0% | fft: 7.616 7.616 0.0% | fft2: 9.731 9.731 0.0% | XC 3D grid: 83.260 83.260 0.2% | vbar: 0.462 0.462 0.0% | Orthonormalize: 200.102 0.036 0.0% | calc_s_matrix: 34.698 34.698 0.1% | inverse-cholesky: 89.736 89.736 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 75.626 75.626 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1588.090 1588.090 3.1% || ------------------------------------------------------------------- Total: 51144.438 100.0% Memory usage: 499.87 MiB Date: Mon Jan 31 03:39:13 2022