___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node421.cluster Date: Tue Aug 22 16:42:05 2023 Arch: x86_64 Pid: 28089 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: -2758106.658543 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: 81.81 MiB Calculator: 223.33 MiB Density: 6.11 MiB Arrays: 1.56 MiB Localized functions: 3.97 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: 215.93 MiB Arrays psit_nG: 142.03 MiB Eigensolver: 72.85 MiB Projections: 0.49 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1333 Number of bands in calculation: 404 Bands to converge: occupied states only Number of valence electrons: 666 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 404 bands from LCAO basis set ORu O O Ti ORu O Ti O O O Ru O Ti ORu O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.199795 0.001246 20.132448 ( 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 -0.003079 0.000492 23.368559 ( 0.0000, 0.0000, 0.0000) 9 O 3.206323 0.001509 22.770275 ( 0.0000, 0.0000, 0.0000) 10 O 1.243647 1.550190 21.420527 ( 0.0000, 0.0000, 0.0000) 11 O 5.156626 1.551895 21.417639 ( 0.0000, 0.0000, 0.0000) 12 O 0.002011 0.001821 25.983305 ( 0.0000, 0.0000, 0.0000) 13 O 4.441336 1.506358 24.710254 ( 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 3.200278 3.111230 20.165426 ( 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 -0.000054 3.129605 23.409357 ( 0.0000, 0.0000, 0.0000) 23 O 3.200872 3.103450 22.555710 ( 0.0000, 0.0000, 0.0000) 24 O 1.231471 4.663846 21.414881 ( 0.0000, 0.0000, 0.0000) 25 O 5.175247 4.664243 21.419326 ( 0.0000, 0.0000, 0.0000) 26 O 0.001719 3.074458 25.789278 ( 0.0000, 0.0000, 0.0000) 27 O 4.459416 4.667538 24.774639 ( 0.0000, 0.0000, 0.0000) 28 O 1.936479 4.667700 24.767430 ( 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 3.200620 6.217079 20.163982 ( 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 0.002460 6.201986 23.409385 ( 0.0000, 0.0000, 0.0000) 38 O 3.201551 6.230132 22.549028 ( 0.0000, 0.0000, 0.0000) 39 O 1.243113 7.778979 21.418856 ( 0.0000, 0.0000, 0.0000) 40 O 5.158661 7.776831 21.415406 ( 0.0000, 0.0000, 0.0000) 41 O 0.001577 6.255736 25.790464 ( 0.0000, 0.0000, 0.0000) 42 O 4.440336 7.823284 24.712039 ( 0.0000, 0.0000, 0.0000) 43 O 1.958343 7.821216 24.698831 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001739 0.001433 21.409552 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200709 1.510098 21.465801 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198505 0.002414 24.987081 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000950 1.469066 24.750254 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004130 3.105384 21.446823 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203152 4.665098 21.435077 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000013 4.665785 24.744711 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004948 6.222338 21.445351 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201398 7.821100 21.464297 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001849 7.861025 24.750388 ( 0.0000, 0.0000, 0.0000) 69 O 3.186004 0.002402 26.659527 ( 0.0000, 0.0000, 0.0000) 70 O 1.957265 1.508029 24.697086 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196347 6.213369 25.146496 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197237 3.119585 25.133319 ( 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 16:44:02 +0.45 +inf -706.774216 3 1 iter: 2 16:45:00 +1.97 -1.01 -1994.063021 37 1 iter: 3 16:45:57 +0.19 -0.62 -579.222071 36 1 iter: 4 16:46:54 +1.08 -1.10 -615.017930 36 1 iter: 5 16:47:51 +0.96 -1.11 -596.599160 36 1 iter: 6 16:48:48 +0.59 -1.15 -605.702457 36 1 iter: 7 16:49:46 -0.54 -1.20 -562.552022 37 1 iter: 8 16:50:43 -0.66 -1.23 -550.411477 3 1 iter: 9 16:51:40 -0.54 -1.31 -535.438770 33 1 iter: 10 16:52:38 -0.88 -1.39 -530.371161 35 1 iter: 11 16:53:35 -0.76 -1.46 -530.816696 3 1 iter: 12 16:54:32 -0.84 -1.47 -542.001093 3 1 iter: 13 16:55:29 -1.21 -1.40 -534.463929 36 1 iter: 14 16:56:27 -1.49 -1.45 -531.269922 3 1 iter: 15 16:57:24 -1.65 -1.53 -528.789244 3 1 iter: 16 16:58:21 -1.73 -1.63 -529.067132 36 1 iter: 17 16:59:19 -1.95 -1.65 -528.209527 3 1 iter: 18 17:00:16 -1.95 -1.69 -526.811806 4 1 iter: 19 17:01:13 -2.00 -1.82 -529.921411 3 1 iter: 20 17:02:10 -1.95 -1.75 -530.388437 3 1 iter: 21 17:03:08 -2.26 -1.70 -527.146019 4 1 iter: 22 17:04:05 -2.34 -1.91 -527.390106 4 1 iter: 23 17:05:02 -2.48 -2.13 -526.999394 4 1 iter: 24 17:05:59 -2.61 -2.24 -527.369878 3 1 iter: 25 17:06:56 -2.61 -2.14 -527.157009 3 1 iter: 26 17:07:54 -3.13 -2.25 -526.895624 4 1 iter: 27 17:08:51 -3.30 -2.44 -527.070398 3 1 iter: 28 17:09:48 -3.11 -2.26 -526.821066 4 1 iter: 29 17:10:46 -3.27 -2.67 -526.827186 3 1 iter: 30 17:11:43 -3.61 -2.69 -526.789388 3 1 iter: 31 17:12:40 -3.72 -2.94 -526.829712 3 1 iter: 32 17:13:37 -3.96 -2.75 -526.803116 3 1 iter: 33 17:14:34 -4.15 -2.98 -526.785335 3 1 iter: 34 17:15:31 -4.66 -3.18 -526.785858 3 1 iter: 35 17:16:29 -4.88 -3.24 -526.786849 2 1 iter: 36 17:17:26 -4.87 -3.31 -526.786916 2 1 iter: 37 17:18:23 -4.87 -3.27 -526.787514 3 1 iter: 38 17:19:21 -5.13 -3.47 -526.790374 3 1 iter: 39 17:20:18 -5.29 -3.47 -526.787427 3 1 iter: 40 17:21:15 -5.36 -3.60 -526.787443 2 1 iter: 41 17:22:13 -5.32 -3.52 -526.788625 3 1 iter: 42 17:23:10 -5.64 -3.74 -526.787834 2 1 iter: 43 17:24:07 -5.97 -3.92 -526.787206 2 1 iter: 44 17:25:04 -6.02 -4.01 -526.788180 2 1 iter: 45 17:26:02 -6.19 -3.91 -526.786874 2 1 iter: 46 17:26:59 -6.09 -4.17 -526.786667 2 1 iter: 47 17:27:56 -6.49 -4.08 -526.787111 2 1 iter: 48 17:28:53 -6.62 -4.27 -526.786919 2 1 iter: 49 17:29:50 -6.53 -4.37 -526.786587 2 1 iter: 50 17:30:48 -6.81 -4.27 -526.786833 2 1 iter: 51 17:31:45 -7.02 -4.46 -526.786638 2 1 iter: 52 17:32:42 -7.33 -4.47 -526.786736 2 1 iter: 53 17:33:39 -6.90 -4.48 -526.786974 2 1 iter: 54 17:34:37 -7.19 -4.46 -526.787016 2 1 iter: 55 17:35:34 -7.40 -4.48 -526.786660 2 1 Converged after 55 iterations. Dipole moment: (-61.012211, -48.735778, 0.011458) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +407.400811 Potential: -567.821387 External: +0.000000 XC: -389.581766 Entropy (-ST): -1.700545 Local: +24.065953 -------------------------- Free energy: -527.636933 Extrapolated: -526.786660 Dipole-layer corrected work functions: 5.684969, 5.650206 eV Fermi level: -5.66759 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.78626 0.51077 0 332 -5.70777 0.39942 0 333 -5.63996 0.28757 0 334 -5.57538 0.18969 1 331 -5.76132 0.47904 1 332 -5.68793 0.36712 1 333 -5.66987 0.33713 1 334 -5.62763 0.26761 No gap Forces in eV/Ang: 0 O 0.00066 -0.00022 -0.33833 1 O -0.00088 -0.00052 0.50074 2 O -0.45309 -0.00325 -0.65729 3 O 0.45258 -0.00330 -0.65755 4 O -0.00381 0.00371 0.20205 5 O 0.00911 0.00899 0.34593 6 O -0.00011 0.02977 -0.07918 7 O 0.00169 0.03078 -0.07196 8 O 0.00279 0.01050 0.11392 9 O -0.00479 -0.00782 -1.27262 10 O 0.05905 0.00323 -0.01782 11 O -0.05942 0.01027 -0.01159 12 O 0.00693 0.00140 0.30062 13 O -0.39006 2.24050 0.58260 14 O 0.00023 -0.00640 -0.31530 15 O -0.00092 0.01632 0.48664 16 O -0.45451 -0.00025 -0.64669 17 O 0.45440 -0.00030 -0.64700 18 O -0.00033 -0.03092 -0.02206 19 O 0.01136 -0.02777 0.48992 20 O -0.05223 0.00014 -0.05272 21 O 0.05347 0.00055 -0.04784 22 O 0.00260 0.10723 0.07063 23 O -0.00679 0.01367 1.31602 24 O 0.07698 0.00694 0.00571 25 O -0.09164 0.00827 0.00097 26 O 0.00501 -0.09783 0.59562 27 O -2.50023 -0.00835 1.33875 28 O 2.49551 -0.01542 1.35806 29 O 0.00013 0.00830 -0.31464 30 O -0.00107 -0.01731 0.48509 31 O -0.45303 0.00355 -0.65707 32 O 0.45257 0.00366 -0.65734 33 O -0.00487 0.02973 -0.01000 34 O 0.01279 0.02908 0.48144 35 O -0.00158 -0.02657 -0.07849 36 O 0.00311 -0.02803 -0.07124 37 O -0.00493 -0.10204 0.07688 38 O -0.01133 -0.03094 1.28936 39 O 0.06397 -0.00080 -0.01115 40 O -0.06696 -0.00529 -0.00774 41 O 0.01055 0.08259 0.59045 42 O -0.36555 -2.25107 0.59074 43 O 0.37412 -2.23096 0.59938 44 O -0.00005 0.00076 1.46237 45 O -0.00027 -0.00614 1.42746 46 O -0.00026 0.00474 1.42659 47 Ru 0.00037 0.00023 1.64697 48 Ru 0.00125 0.03721 -2.42795 49 Ru 0.00290 0.00568 -0.00189 50 Ru -0.00449 0.10206 -0.34791 51 Ru -0.00148 -0.00256 0.08086 52 Ru 0.00004 -0.12403 -0.04769 53 Ti -0.01601 0.01063 0.27251 54 Ru 0.01811 0.17587 -0.51517 55 Ru 0.00016 -0.00378 1.63617 56 Ru 0.00112 0.00185 -2.37766 57 Ru 0.00322 -0.06668 0.31181 58 Ru -0.00384 -0.00367 -0.26419 59 Ru -0.00889 -0.01013 -0.00690 60 Ru -0.00638 0.00355 -0.47233 61 Ru 0.00717 -0.01400 -1.10942 62 Ru 0.00014 0.00354 1.63567 63 Ru 0.00124 -0.03867 -2.42716 64 Ru 0.00353 0.06855 0.30008 65 Ru -0.00477 -0.10111 -0.34868 66 Ru -0.01164 0.01950 0.01693 67 Ru -0.00095 0.12561 -0.03616 68 Ru -0.00696 -0.18567 -0.51392 69 O 0.00248 -0.01571 1.08148 70 O 0.37941 2.21853 0.59418 71 Ti 0.00818 1.69589 -3.49531 72 Ti 0.00256 -1.69867 -3.52485 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.199756 0.001284 20.134514 ( 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 -0.003051 0.000599 23.369723 ( 0.0000, 0.0000, 0.0000) 9 O 3.206274 0.001429 22.757265 ( 0.0000, 0.0000, 0.0000) 10 O 1.244251 1.550223 21.420345 ( 0.0000, 0.0000, 0.0000) 11 O 5.156019 1.552000 21.417521 ( 0.0000, 0.0000, 0.0000) 12 O 0.002082 0.001835 25.986378 ( 0.0000, 0.0000, 0.0000) 13 O 4.437348 1.529262 24.716210 ( 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 3.200274 3.110914 20.165200 ( 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 -0.000027 3.130701 23.410079 ( 0.0000, 0.0000, 0.0000) 23 O 3.200803 3.103589 22.569164 ( 0.0000, 0.0000, 0.0000) 24 O 1.232258 4.663917 21.414939 ( 0.0000, 0.0000, 0.0000) 25 O 5.174310 4.664328 21.419336 ( 0.0000, 0.0000, 0.0000) 26 O 0.001771 3.073457 25.795367 ( 0.0000, 0.0000, 0.0000) 27 O 4.433856 4.667452 24.788325 ( 0.0000, 0.0000, 0.0000) 28 O 1.961990 4.667542 24.781313 ( 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 3.200571 6.217383 20.163880 ( 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 0.002410 6.200942 23.410171 ( 0.0000, 0.0000, 0.0000) 38 O 3.201436 6.229815 22.562209 ( 0.0000, 0.0000, 0.0000) 39 O 1.243767 7.778971 21.418742 ( 0.0000, 0.0000, 0.0000) 40 O 5.157977 7.776777 21.415327 ( 0.0000, 0.0000, 0.0000) 41 O 0.001685 6.256580 25.796500 ( 0.0000, 0.0000, 0.0000) 42 O 4.436599 7.800272 24.718078 ( 0.0000, 0.0000, 0.0000) 43 O 1.962167 7.798409 24.704959 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001724 0.001407 21.410378 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200710 1.508830 21.465313 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198341 0.002523 24.989866 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001135 1.470864 24.744988 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.004039 3.105280 21.446752 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203087 4.665134 21.430248 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000087 4.665642 24.733370 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004829 6.222538 21.445524 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201388 7.822384 21.463927 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001778 7.859127 24.745134 ( 0.0000, 0.0000, 0.0000) 69 O 3.186030 0.002242 26.670583 ( 0.0000, 0.0000, 0.0000) 70 O 1.961143 1.530709 24.703160 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196430 6.230706 25.110764 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197263 3.102220 25.097285 ( 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 17:37:44 -1.68 +inf -529.883349 3 1 iter: 2 17:38:41 -1.07 -1.96 -686.378196 37 1 iter: 3 17:39:38 -1.49 -1.06 -530.482497 37 1 iter: 4 17:40:36 -1.92 -1.88 -527.812179 3 1 iter: 5 17:41:33 -2.39 -2.37 -527.760725 4 1 iter: 6 17:42:30 -2.93 -2.49 -527.633558 3 1 iter: 7 17:43:27 -3.06 -2.73 -527.599751 3 1 iter: 8 17:44:25 -3.15 -2.78 -527.699961 3 1 iter: 9 17:45:22 -3.46 -2.44 -527.545011 3 1 iter: 10 17:46:19 -3.58 -2.93 -527.537219 3 1 iter: 11 17:47:16 -3.67 -3.14 -527.543922 3 1 iter: 12 17:48:14 -4.11 -2.99 -527.535775 3 1 iter: 13 17:49:11 -4.19 -3.15 -527.534920 3 1 iter: 14 17:50:08 -4.36 -3.45 -527.533438 3 1 iter: 15 17:51:05 -4.54 -3.56 -527.533764 2 1 iter: 16 17:52:02 -4.90 -3.76 -527.534331 3 1 iter: 17 17:52:59 -5.22 -3.79 -527.533750 3 1 iter: 18 17:53:57 -5.31 -3.68 -527.533822 3 1 iter: 19 17:54:54 -5.69 -3.94 -527.534213 3 1 iter: 20 17:55:51 -5.97 -3.98 -527.533561 2 1 iter: 21 17:56:48 -6.07 -4.01 -527.533509 2 1 iter: 22 17:57:45 -6.11 -3.98 -527.534119 2 1 iter: 23 17:58:43 -6.29 -4.07 -527.533739 2 1 iter: 24 17:59:40 -6.44 -4.32 -527.533679 2 1 iter: 25 18:00:37 -6.55 -4.36 -527.534209 2 1 iter: 26 18:01:34 -6.68 -4.23 -527.533954 2 1 iter: 27 18:02:31 -6.74 -4.32 -527.533771 2 1 iter: 28 18:03:28 -7.11 -4.51 -527.533887 2 1 iter: 29 18:04:26 -7.35 -4.62 -527.533871 2 1 iter: 30 18:05:23 -7.42 -4.65 -527.533786 2 1 Converged after 30 iterations. Dipole moment: (-61.019490, -48.750504, -0.020536) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +405.556689 Potential: -566.853386 External: +0.000000 XC: -389.512549 Entropy (-ST): -1.687264 Local: +24.119092 -------------------------- Free energy: -528.377418 Extrapolated: -527.533786 Dipole-layer corrected work functions: 5.684331, 5.746637 eV Fermi level: -5.71548 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.83939 0.51693 0 332 -5.75712 0.40175 0 333 -5.68341 0.28032 0 334 -5.62206 0.18804 1 331 -5.80838 0.47791 1 332 -5.74232 0.37779 1 333 -5.71789 0.33735 1 334 -5.67935 0.27376 No gap Forces in eV/Ang: 0 O 0.00062 -0.00026 -0.33843 1 O -0.00084 -0.00080 0.51022 2 O -0.45427 -0.00296 -0.66068 3 O 0.45379 -0.00301 -0.66094 4 O -0.00224 0.00452 0.15001 5 O 0.00908 0.00877 0.34574 6 O 0.00262 0.02815 -0.08002 7 O -0.00104 0.02917 -0.07293 8 O 0.00135 0.00918 0.06431 9 O -0.04856 -0.00711 -0.94424 10 O 0.05894 0.00488 -0.00872 11 O -0.06030 0.01107 -0.00205 12 O 0.00318 0.00256 0.09828 13 O -0.44391 1.94595 0.55598 14 O 0.00021 -0.00639 -0.31582 15 O -0.00090 0.01866 0.48148 16 O -0.45639 -0.00011 -0.65119 17 O 0.45626 -0.00017 -0.65150 18 O -0.00075 -0.04459 0.00257 19 O 0.01111 -0.02158 0.48593 20 O -0.04802 0.00022 -0.05534 21 O 0.04921 0.00059 -0.05052 22 O 0.00326 0.11499 0.05342 23 O 0.01766 0.00045 1.23766 24 O 0.08263 0.00680 0.00281 25 O -0.09935 0.00806 -0.00481 26 O 0.00756 0.00205 0.33688 27 O -1.68889 0.01094 1.17082 28 O 1.67255 0.00363 1.17695 29 O 0.00011 0.00835 -0.31531 30 O -0.00103 -0.01921 0.47999 31 O -0.45421 0.00312 -0.66042 32 O 0.45378 0.00324 -0.66069 33 O -0.00472 0.04427 0.01394 34 O 0.01250 0.02331 0.47832 35 O 0.00102 -0.02503 -0.07916 36 O 0.00049 -0.02647 -0.07208 37 O -0.00405 -0.11181 0.05842 38 O -0.00290 -0.02969 1.23213 39 O 0.06277 -0.00239 -0.00172 40 O -0.06793 -0.00671 0.00311 41 O 0.01398 -0.01300 0.33032 42 O -0.42847 -1.94913 0.54726 43 O 0.44409 -1.91649 0.57641 44 O -0.00003 0.00044 1.45323 45 O -0.00024 -0.00448 1.42118 46 O -0.00025 0.00343 1.42013 47 Ru 0.00035 -0.00007 1.64620 48 Ru 0.00120 0.03238 -2.42856 49 Ru 0.00275 0.00551 0.01786 50 Ru -0.00436 0.09649 -0.34115 51 Ru -0.00152 -0.00080 0.03649 52 Ru -0.00074 0.04321 -0.10167 53 Ti -0.01264 0.00763 0.70652 54 Ru 0.01001 0.20197 -0.27156 55 Ru 0.00015 -0.00340 1.63613 56 Ru 0.00112 0.00219 -2.37438 57 Ru 0.00316 -0.06485 0.31678 58 Ru -0.00360 -0.00291 -0.25820 59 Ru -0.00741 -0.01095 -0.03747 60 Ru -0.00754 0.00267 -0.29347 61 Ru 0.00352 -0.00806 -0.60255 62 Ru 0.00014 0.00344 1.63570 63 Ru 0.00119 -0.03425 -2.42801 64 Ru 0.00339 0.06626 0.30539 65 Ru -0.00465 -0.09629 -0.34172 66 Ru -0.00956 0.01978 -0.01680 67 Ru -0.00216 -0.04488 -0.09180 68 Ru -0.00716 -0.21186 -0.27007 69 O -0.00343 -0.01634 0.45971 70 O 0.45167 1.92014 0.57291 71 Ti 0.01403 1.54578 -3.40968 72 Ti 0.00504 -1.54207 -3.46170 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.199734 0.001333 20.136051 ( 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 -0.003038 0.000695 23.370356 ( 0.0000, 0.0000, 0.0000) 9 O 3.205717 0.001354 22.747589 ( 0.0000, 0.0000, 0.0000) 10 O 1.244874 1.550276 21.420261 ( 0.0000, 0.0000, 0.0000) 11 O 5.155380 1.552118 21.417508 ( 0.0000, 0.0000, 0.0000) 12 O 0.002112 0.001863 25.987221 ( 0.0000, 0.0000, 0.0000) 13 O 4.432596 1.549576 24.722070 ( 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 3.200266 3.110429 20.165251 ( 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 0.000008 3.131926 23.410628 ( 0.0000, 0.0000, 0.0000) 23 O 3.201013 3.103581 22.582189 ( 0.0000, 0.0000, 0.0000) 24 O 1.233138 4.663989 21.414966 ( 0.0000, 0.0000, 0.0000) 25 O 5.173251 4.664413 21.419279 ( 0.0000, 0.0000, 0.0000) 26 O 0.001853 3.073576 25.798682 ( 0.0000, 0.0000, 0.0000) 27 O 4.416767 4.667587 24.800556 ( 0.0000, 0.0000, 0.0000) 28 O 1.978895 4.667599 24.793596 ( 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 3.200521 6.217866 20.164051 ( 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 0.002368 6.199749 23.410772 ( 0.0000, 0.0000, 0.0000) 38 O 3.201413 6.229502 22.575197 ( 0.0000, 0.0000, 0.0000) 39 O 1.244430 7.778944 21.418734 ( 0.0000, 0.0000, 0.0000) 40 O 5.157257 7.776704 21.415370 ( 0.0000, 0.0000, 0.0000) 41 O 0.001836 6.256349 25.799744 ( 0.0000, 0.0000, 0.0000) 42 O 4.432002 7.779932 24.723829 ( 0.0000, 0.0000, 0.0000) 43 O 1.966936 7.778427 24.711038 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001708 0.001401 21.410721 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200701 1.509450 21.464184 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198211 0.002601 24.997768 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001233 1.473028 24.742350 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003962 3.105163 21.446326 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203006 4.665161 21.427315 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000121 4.665562 24.727484 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004730 6.222747 21.445313 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201364 7.821743 21.462901 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001702 7.856859 24.742513 ( 0.0000, 0.0000, 0.0000) 69 O 3.185988 0.002068 26.674845 ( 0.0000, 0.0000, 0.0000) 70 O 1.965995 1.550745 24.709205 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196585 6.246923 25.074751 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197319 3.086048 25.060700 ( 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 18:07:32 -1.76 +inf -530.637676 3 1 iter: 2 18:08:30 -1.01 -1.94 -697.853252 36 1 iter: 3 18:09:27 -1.48 -1.04 -531.585431 36 1 iter: 4 18:10:24 -1.91 -1.85 -528.423647 3 1 iter: 5 18:11:21 -2.40 -2.33 -528.315532 4 1 iter: 6 18:12:19 -3.06 -2.52 -528.200112 3 1 iter: 7 18:13:16 -3.22 -2.83 -528.184981 3 1 iter: 8 18:14:13 -3.33 -2.80 -528.295806 3 1 iter: 9 18:15:10 -3.64 -2.45 -528.149531 3 1 iter: 10 18:16:08 -3.76 -2.82 -528.130204 3 1 iter: 11 18:17:05 -3.86 -3.08 -528.129528 3 1 iter: 12 18:18:02 -4.34 -3.13 -528.126569 3 1 iter: 13 18:18:59 -4.35 -3.22 -528.126817 3 1 iter: 14 18:19:57 -4.52 -3.52 -528.125041 3 1 iter: 15 18:20:54 -4.82 -3.69 -528.125112 2 1 iter: 16 18:21:51 -5.11 -3.81 -528.125606 3 1 iter: 17 18:22:48 -5.43 -3.81 -528.125034 2 1 iter: 18 18:23:45 -5.74 -3.98 -528.125296 2 1 iter: 19 18:24:43 -5.95 -3.89 -528.124913 3 1 iter: 20 18:25:40 -6.05 -4.00 -528.124891 2 1 iter: 21 18:26:37 -6.18 -4.18 -528.124980 2 1 iter: 22 18:27:34 -6.26 -4.30 -528.124887 2 1 iter: 23 18:28:31 -6.64 -4.39 -528.124997 2 1 iter: 24 18:29:29 -6.77 -4.40 -528.125233 2 1 iter: 25 18:30:26 -6.95 -4.19 -528.124824 2 1 iter: 26 18:31:23 -7.31 -4.19 -528.124964 2 1 iter: 27 18:32:20 -7.26 -4.44 -528.125026 2 1 iter: 28 18:33:18 -7.47 -4.51 -528.124959 2 1 Converged after 28 iterations. Dipole moment: (-61.027824, -48.762745, -0.047339) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +406.014155 Potential: -567.636292 External: +0.000000 XC: -389.780688 Entropy (-ST): -1.680445 Local: +24.118088 -------------------------- Free energy: -528.965182 Extrapolated: -528.124959 Dipole-layer corrected work functions: 5.684654, 5.828276 eV Fermi level: -5.75646 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.88557 0.52288 0 332 -5.80042 0.40543 0 333 -5.71984 0.27297 0 334 -5.66193 0.18655 1 331 -5.84826 0.47642 1 332 -5.79054 0.38958 1 333 -5.75837 0.33650 1 334 -5.72362 0.27908 No gap Forces in eV/Ang: 0 O 0.00058 -0.00023 -0.33820 1 O -0.00079 -0.00082 0.51251 2 O -0.45323 -0.00258 -0.66080 3 O 0.45278 -0.00263 -0.66107 4 O -0.00117 0.00526 0.13272 5 O 0.00899 0.00865 0.34292 6 O 0.00154 0.02658 -0.07927 7 O 0.00005 0.02759 -0.07233 8 O 0.00100 0.00841 0.06281 9 O -0.04188 -0.00354 -0.79321 10 O 0.05391 0.01321 -0.00379 11 O -0.05597 0.01808 0.00353 12 O 0.00135 0.00234 -0.02460 13 O -0.40436 1.66257 0.55066 14 O 0.00020 -0.00652 -0.31589 15 O -0.00086 0.02009 0.47329 16 O -0.45571 -0.00014 -0.65254 17 O 0.45558 -0.00019 -0.65285 18 O -0.00069 -0.04456 0.03455 19 O 0.01090 -0.01841 0.48285 20 O -0.04639 0.00022 -0.05654 21 O 0.04757 0.00056 -0.05174 22 O 0.00358 0.12425 0.04695 23 O 0.00137 0.01787 1.26724 24 O 0.08775 0.00622 0.00388 25 O -0.10620 0.00794 -0.00779 26 O 0.00992 0.05491 0.18368 27 O -1.14596 0.00759 1.03713 28 O 1.16274 0.00550 1.05019 29 O 0.00011 0.00847 -0.31539 30 O -0.00098 -0.02044 0.47200 31 O -0.45318 0.00277 -0.66053 32 O 0.45279 0.00288 -0.66080 33 O -0.00421 0.04484 0.04603 34 O 0.01228 0.02057 0.47587 35 O -0.00014 -0.02345 -0.07822 36 O 0.00162 -0.02486 -0.07133 37 O -0.00330 -0.12289 0.05036 38 O 0.00492 -0.02620 1.24316 39 O 0.05700 -0.01014 0.00316 40 O -0.06434 -0.01407 0.00994 41 O 0.01487 -0.06294 0.18160 42 O -0.40033 -1.65834 0.55329 43 O 0.39637 -1.62637 0.52647 44 O -0.00001 0.00044 1.44796 45 O -0.00022 -0.00278 1.41903 46 O -0.00024 0.00176 1.41793 47 Ru 0.00034 -0.00006 1.64489 48 Ru 0.00113 0.02742 -2.42472 49 Ru 0.00264 0.00555 0.03711 50 Ru -0.00428 0.09252 -0.33790 51 Ru -0.00151 0.00027 0.02206 52 Ru -0.00120 0.13126 -0.12197 53 Ti -0.00849 0.00277 0.74805 54 Ru 0.00562 0.21336 -0.13553 55 Ru 0.00013 -0.00306 1.63590 56 Ru 0.00109 0.00217 -2.36750 57 Ru 0.00301 -0.06220 0.32044 58 Ru -0.00343 -0.00250 -0.25547 59 Ru -0.00656 -0.00477 -0.04614 60 Ru -0.00760 0.00167 -0.16977 61 Ru 0.00153 -0.00532 -0.28104 62 Ru 0.00012 0.00311 1.63546 63 Ru 0.00113 -0.02933 -2.42404 64 Ru 0.00322 0.06302 0.30955 65 Ru -0.00457 -0.09275 -0.33825 66 Ru -0.00832 0.01308 -0.02855 67 Ru -0.00310 -0.13707 -0.11275 68 Ru -0.00563 -0.22072 -0.13562 69 O 0.01233 -0.01450 0.30083 70 O 0.40457 1.64180 0.52305 71 Ti 0.01311 1.28277 -3.30995 72 Ti 0.00634 -1.27009 -3.33219 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.199722 0.001393 20.137540 ( 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 -0.003027 0.000789 23.371085 ( 0.0000, 0.0000, 0.0000) 9 O 3.205274 0.001321 22.738779 ( 0.0000, 0.0000, 0.0000) 10 O 1.245475 1.550442 21.420224 ( 0.0000, 0.0000, 0.0000) 11 O 5.154755 1.552337 21.417556 ( 0.0000, 0.0000, 0.0000) 12 O 0.002125 0.001889 25.986772 ( 0.0000, 0.0000, 0.0000) 13 O 4.428119 1.567948 24.728308 ( 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 3.200258 3.109929 20.165699 ( 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 0.000049 3.133349 23.411153 ( 0.0000, 0.0000, 0.0000) 23 O 3.200985 3.103825 22.596640 ( 0.0000, 0.0000, 0.0000) 24 O 1.234140 4.664058 21.415013 ( 0.0000, 0.0000, 0.0000) 25 O 5.172037 4.664502 21.419187 ( 0.0000, 0.0000, 0.0000) 26 O 0.001969 3.074266 25.800553 ( 0.0000, 0.0000, 0.0000) 27 O 4.404571 4.667658 24.812099 ( 0.0000, 0.0000, 0.0000) 28 O 1.991354 4.667658 24.805307 ( 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 3.200474 6.218369 20.164629 ( 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 0.002331 6.198338 23.411333 ( 0.0000, 0.0000, 0.0000) 38 O 3.201482 6.229212 22.589328 ( 0.0000, 0.0000, 0.0000) 39 O 1.245064 7.778814 21.418775 ( 0.0000, 0.0000, 0.0000) 40 O 5.156535 7.776530 21.415493 ( 0.0000, 0.0000, 0.0000) 41 O 0.002005 6.255572 25.801601 ( 0.0000, 0.0000, 0.0000) 42 O 4.427550 7.761620 24.730128 ( 0.0000, 0.0000, 0.0000) 43 O 1.971300 7.760471 24.716909 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001691 0.001405 21.410960 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200687 1.511050 21.462782 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198122 0.002623 25.006150 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001291 1.475458 24.740995 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003889 3.105122 21.445798 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202920 4.665178 21.425574 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000135 4.665505 24.724756 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004638 6.222881 21.444979 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201328 7.820070 21.461603 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001642 7.854351 24.741154 ( 0.0000, 0.0000, 0.0000) 69 O 3.186162 0.001908 26.678181 ( 0.0000, 0.0000, 0.0000) 70 O 1.970452 1.568894 24.715036 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196729 6.260975 25.037422 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197393 3.072155 25.023190 ( 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 18:35:28 -1.79 +inf -531.886505 4 1 iter: 2 18:36:25 -0.78 -1.88 -741.917473 34 1 iter: 3 18:37:22 -1.37 -1.00 -534.279809 35 1 iter: 4 18:38:20 -1.74 -1.76 -529.158501 3 1 iter: 5 18:39:17 -2.26 -2.19 -528.816520 4 1 iter: 6 18:40:14 -2.86 -2.50 -528.696839 3 1 iter: 7 18:41:12 -3.02 -2.83 -528.718498 3 1 iter: 8 18:42:09 -3.33 -2.68 -528.801727 4 1 iter: 9 18:43:06 -3.52 -2.46 -528.667207 3 1 iter: 10 18:44:03 -3.70 -2.75 -528.638837 3 1 iter: 11 18:45:00 -3.86 -3.00 -528.634359 3 1 iter: 12 18:45:58 -4.22 -3.12 -528.633648 3 1 iter: 13 18:46:55 -4.22 -3.12 -528.631559 3 1 iter: 14 18:47:52 -4.47 -3.46 -528.629956 3 1 iter: 15 18:48:49 -4.70 -3.62 -528.629590 3 1 iter: 16 18:49:47 -5.16 -3.81 -528.629623 2 1 iter: 17 18:50:44 -5.37 -3.72 -528.629526 2 1 iter: 18 18:51:41 -5.66 -4.01 -528.629347 2 1 iter: 19 18:52:38 -5.91 -3.96 -528.629394 2 1 iter: 20 18:53:35 -6.13 -4.19 -528.629507 2 1 iter: 21 18:54:32 -6.22 -4.23 -528.629148 2 1 iter: 22 18:55:29 -6.48 -4.28 -528.629250 2 1 iter: 23 18:56:26 -6.67 -4.18 -528.629364 2 1 iter: 24 18:57:24 -6.93 -4.55 -528.629320 2 1 iter: 25 18:58:21 -7.13 -4.51 -528.629370 2 1 iter: 26 18:59:18 -7.25 -4.55 -528.629497 2 1 iter: 27 19:00:15 -7.45 -4.82 -528.629415 2 1 Converged after 27 iterations. Dipole moment: (-61.038615, -48.778822, -0.074820) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +406.773989 Potential: -568.588671 External: +0.000000 XC: -390.120265 Entropy (-ST): -1.677697 Local: +24.144380 -------------------------- Free energy: -529.468264 Extrapolated: -528.629415 Dipole-layer corrected work functions: 5.684426, 5.911424 eV Fermi level: -5.79792 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.93306 0.52956 0 332 -5.84539 0.41100 0 333 -5.75703 0.26611 0 334 -5.70267 0.18558 1 331 -5.88841 0.47463 1 332 -5.83974 0.40202 1 333 -5.79932 0.33566 1 334 -5.76642 0.28125 No gap Forces in eV/Ang: 0 O 0.00057 -0.00020 -0.33810 1 O -0.00075 -0.00090 0.51062 2 O -0.45253 -0.00215 -0.66107 3 O 0.45211 -0.00220 -0.66135 4 O -0.00060 0.00548 0.13329 5 O 0.00886 0.00856 0.34115 6 O -0.00007 0.02519 -0.07815 7 O 0.00165 0.02617 -0.07133 8 O 0.00036 0.00718 0.06726 9 O -0.02011 -0.00178 -0.71503 10 O 0.04806 0.02028 -0.00153 11 O -0.05067 0.02406 0.00623 12 O 0.00044 0.00168 -0.10093 13 O -0.30841 1.37398 0.49436 14 O 0.00020 -0.00670 -0.31638 15 O -0.00082 0.02071 0.46380 16 O -0.45557 -0.00016 -0.65406 17 O 0.45541 -0.00022 -0.65438 18 O 0.00002 -0.04189 0.05233 19 O 0.01070 -0.01662 0.47956 20 O -0.04460 0.00023 -0.05711 21 O 0.04576 0.00054 -0.05232 22 O 0.00345 0.12631 0.03479 23 O -0.00782 0.00909 1.19594 24 O 0.09127 0.00578 0.00318 25 O -0.11139 0.00751 -0.01331 26 O 0.01035 0.08657 0.08176 27 O -0.74813 -0.00786 0.85436 28 O 0.74803 -0.00579 0.88755 29 O 0.00010 0.00870 -0.31588 30 O -0.00091 -0.02090 0.46262 31 O -0.45249 0.00237 -0.66078 32 O 0.45212 0.00248 -0.66105 33 O -0.00289 0.04253 0.06267 34 O 0.01208 0.01922 0.47336 35 O -0.00183 -0.02205 -0.07689 36 O 0.00330 -0.02341 -0.07014 37 O -0.00300 -0.12732 0.03755 38 O -0.01311 -0.04249 1.17634 39 O 0.05055 -0.01639 0.00508 40 O -0.05914 -0.01957 0.01355 41 O 0.01435 -0.09593 0.08204 42 O -0.29423 -1.38022 0.49827 43 O 0.28563 -1.38203 0.49454 44 O 0.00001 0.00040 1.44648 45 O -0.00019 -0.00063 1.42138 46 O -0.00022 -0.00035 1.42030 47 Ru 0.00034 -0.00005 1.64442 48 Ru 0.00109 0.02146 -2.42040 49 Ru 0.00253 0.00581 0.05686 50 Ru -0.00422 0.08923 -0.33523 51 Ru -0.00159 0.00101 0.01989 52 Ru -0.00198 0.18880 -0.11996 53 Ti -0.00659 0.00090 0.72731 54 Ru 0.00279 0.22812 -0.04045 55 Ru 0.00012 -0.00251 1.63679 56 Ru 0.00106 0.00222 -2.36199 57 Ru 0.00294 -0.05691 0.32852 58 Ru -0.00333 -0.00215 -0.25354 59 Ru -0.00587 0.00510 -0.04906 60 Ru -0.00771 0.00082 -0.06528 61 Ru 0.00272 -0.00416 -0.05172 62 Ru 0.00012 0.00255 1.63634 63 Ru 0.00108 -0.02344 -2.41953 64 Ru 0.00305 0.05730 0.31807 65 Ru -0.00451 -0.08988 -0.33537 66 Ru -0.00765 0.00282 -0.03424 67 Ru -0.00353 -0.19499 -0.11410 68 Ru -0.00514 -0.23255 -0.04166 69 O 0.02325 -0.01104 0.20312 70 O 0.29444 1.37806 0.48735 71 Ti 0.01729 0.98521 -3.17263 72 Ti 0.00839 -0.97773 -3.24052 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.199715 0.001459 20.139181 ( 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 -0.003022 0.000874 23.371955 ( 0.0000, 0.0000, 0.0000) 9 O 3.205132 0.001305 22.730101 ( 0.0000, 0.0000, 0.0000) 10 O 1.246034 1.550700 21.420203 ( 0.0000, 0.0000, 0.0000) 11 O 5.154165 1.552638 21.417627 ( 0.0000, 0.0000, 0.0000) 12 O 0.002132 0.001906 25.985598 ( 0.0000, 0.0000, 0.0000) 13 O 4.424705 1.583975 24.734134 ( 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 3.200260 3.109452 20.166347 ( 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 0.000089 3.134855 23.411564 ( 0.0000, 0.0000, 0.0000) 23 O 3.200832 3.103950 22.610892 ( 0.0000, 0.0000, 0.0000) 24 O 1.235230 4.664126 21.415055 ( 0.0000, 0.0000, 0.0000) 25 O 5.170706 4.664591 21.419024 ( 0.0000, 0.0000, 0.0000) 26 O 0.002092 3.075267 25.801559 ( 0.0000, 0.0000, 0.0000) 27 O 4.395740 4.667512 24.822076 ( 0.0000, 0.0000, 0.0000) 28 O 2.000199 4.667548 24.815735 ( 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 3.200442 6.218854 20.165399 ( 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 0.002296 6.196818 23.411776 ( 0.0000, 0.0000, 0.0000) 38 O 3.201292 6.228681 22.603311 ( 0.0000, 0.0000, 0.0000) 39 O 1.245652 7.778604 21.418831 ( 0.0000, 0.0000, 0.0000) 40 O 5.155844 7.776284 21.415652 ( 0.0000, 0.0000, 0.0000) 41 O 0.002172 6.254455 25.802620 ( 0.0000, 0.0000, 0.0000) 42 O 4.424324 7.745498 24.736032 ( 0.0000, 0.0000, 0.0000) 43 O 1.974391 7.744255 24.722734 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001672 0.001417 21.411237 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200663 1.513255 21.461408 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198046 0.002631 25.014263 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001326 1.478175 24.740475 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003819 3.105206 21.445240 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202830 4.665187 21.424845 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000173 4.665452 24.724143 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004546 6.222892 21.444595 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201286 7.817791 21.460295 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001583 7.851587 24.740615 ( 0.0000, 0.0000, 0.0000) 69 O 3.186478 0.001784 26.681096 ( 0.0000, 0.0000, 0.0000) 70 O 1.973646 1.585019 24.720768 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196933 6.272190 24.999834 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197494 3.061020 24.984772 ( 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 19:02:21 -1.84 +inf -531.232648 4 1 iter: 2 19:03:19 -1.08 -1.98 -670.296388 37 1 iter: 3 19:04:16 -1.53 -1.08 -531.105314 36 1 iter: 4 19:05:13 -2.03 -1.99 -529.189013 4 1 iter: 5 19:06:11 -2.52 -2.55 -529.184918 4 1 iter: 6 19:07:08 -3.15 -2.65 -529.127021 3 1 iter: 7 19:08:05 -3.56 -2.83 -529.099572 3 1 iter: 8 19:09:02 -3.47 -3.01 -529.170997 3 1 iter: 9 19:09:59 -4.03 -2.55 -529.120762 3 1 iter: 10 19:10:56 -3.93 -2.67 -529.066039 3 1 iter: 11 19:11:54 -4.05 -3.13 -529.065331 3 1 iter: 12 19:12:51 -4.38 -3.22 -529.063045 3 1 iter: 13 19:13:48 -4.48 -3.42 -529.065089 3 1 iter: 14 19:14:46 -4.62 -3.43 -529.061510 3 1 iter: 15 19:15:43 -4.86 -3.55 -529.061896 2 1 iter: 16 19:16:40 -5.24 -3.78 -529.061663 3 1 iter: 17 19:17:37 -5.42 -3.83 -529.061607 3 1 iter: 18 19:18:35 -5.58 -3.62 -529.062250 2 1 iter: 19 19:19:32 -5.92 -3.63 -529.061606 3 1 iter: 20 19:20:29 -6.27 -4.05 -529.061040 2 1 iter: 21 19:21:26 -6.37 -4.07 -529.061327 2 1 iter: 22 19:22:23 -6.48 -4.08 -529.061341 2 1 iter: 23 19:23:20 -6.53 -4.22 -529.061182 2 1 iter: 24 19:24:18 -6.45 -4.09 -529.061571 2 1 iter: 25 19:25:15 -6.58 -3.98 -529.061335 2 1 iter: 26 19:26:12 -6.86 -4.35 -529.061280 2 1 iter: 27 19:27:09 -7.17 -4.42 -529.061309 2 1 iter: 28 19:28:08 -7.17 -4.51 -529.061417 2 1 iter: 29 19:29:05 -7.47 -4.47 -529.061318 2 1 Converged after 29 iterations. Dipole moment: (-61.049812, -48.796838, -0.101942) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +408.340862 Potential: -570.199421 External: +0.000000 XC: -390.542409 Entropy (-ST): -1.676827 Local: +24.178064 -------------------------- Free energy: -529.899731 Extrapolated: -529.061318 Dipole-layer corrected work functions: 5.683898, 5.993181 eV Fermi level: -5.83854 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.97928 0.53557 0 332 -5.88988 0.41707 0 333 -5.79402 0.26034 0 334 -5.74277 0.18489 1 331 -5.92741 0.47241 1 332 -5.88764 0.41357 1 333 -5.83940 0.33477 1 334 -5.80637 0.28017 No gap Forces in eV/Ang: 0 O 0.00056 -0.00019 -0.33807 1 O -0.00072 -0.00098 0.50765 2 O -0.45259 -0.00184 -0.66118 3 O 0.45217 -0.00190 -0.66147 4 O -0.00072 0.00552 0.15149 5 O 0.00870 0.00848 0.34018 6 O -0.00231 0.02376 -0.07684 7 O 0.00389 0.02475 -0.07010 8 O 0.00088 0.00598 0.07803 9 O -0.01829 -0.00270 -0.61352 10 O 0.04119 0.02688 0.00064 11 O -0.04398 0.03003 0.00844 12 O 0.00017 0.00075 -0.15569 13 O -0.20397 1.03655 0.41221 14 O 0.00019 -0.00716 -0.31686 15 O -0.00081 0.02007 0.45549 16 O -0.45602 -0.00020 -0.65562 17 O 0.45586 -0.00024 -0.65594 18 O 0.00092 -0.03478 0.06017 19 O 0.01056 -0.01550 0.47729 20 O -0.04254 0.00021 -0.05812 21 O 0.04366 0.00049 -0.05335 22 O 0.00324 0.12723 0.02475 23 O 0.00740 0.01595 1.20616 24 O 0.09354 0.00501 0.00427 25 O -0.11601 0.00690 -0.01765 26 O 0.00893 0.10339 0.01719 27 O -0.42678 -0.02218 0.69699 28 O 0.43050 -0.02207 0.72613 29 O 0.00010 0.00920 -0.31639 30 O -0.00089 -0.01999 0.45443 31 O -0.45257 0.00208 -0.66089 32 O 0.45221 0.00220 -0.66117 33 O -0.00150 0.03591 0.07026 34 O 0.01192 0.01858 0.47179 35 O -0.00413 -0.02060 -0.07539 36 O 0.00558 -0.02192 -0.06875 37 O -0.00292 -0.13102 0.02713 38 O 0.00299 -0.01662 1.17595 39 O 0.04318 -0.02198 0.00662 40 O -0.05234 -0.02487 0.01652 41 O 0.01220 -0.11521 0.01847 42 O -0.19071 -1.02692 0.41089 43 O 0.17818 -1.00888 0.42616 44 O 0.00004 0.00038 1.44425 45 O -0.00018 0.00109 1.42390 46 O -0.00022 -0.00209 1.42280 47 Ru 0.00034 -0.00006 1.64416 48 Ru 0.00105 0.01434 -2.41444 49 Ru 0.00242 0.00598 0.07537 50 Ru -0.00417 0.08567 -0.33389 51 Ru -0.00186 0.00146 0.02584 52 Ru -0.00222 0.22658 -0.12115 53 Ti -0.00536 0.00097 0.67282 54 Ru -0.00098 0.23443 0.03045 55 Ru 0.00011 -0.00238 1.63778 56 Ru 0.00104 0.00221 -2.35612 57 Ru 0.00293 -0.04960 0.33761 58 Ru -0.00325 -0.00182 -0.25302 59 Ru -0.00549 0.01559 -0.04859 60 Ru -0.00824 -0.00039 0.00644 61 Ru 0.00254 -0.00403 0.11103 62 Ru 0.00011 0.00243 1.63735 63 Ru 0.00104 -0.01638 -2.41342 64 Ru 0.00299 0.04947 0.32753 65 Ru -0.00445 -0.08673 -0.33387 66 Ru -0.00718 -0.00795 -0.03584 67 Ru -0.00398 -0.23630 -0.11630 68 Ru -0.00536 -0.23672 0.02787 69 O 0.02875 -0.00860 0.15239 70 O 0.18556 1.01116 0.42448 71 Ti 0.01588 0.61899 -3.19416 72 Ti 0.00857 -0.65816 -3.20547 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.199703 0.001524 20.141129 ( 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 -0.003009 0.000948 23.373001 ( 0.0000, 0.0000, 0.0000) 9 O 3.204997 0.001271 22.722035 ( 0.0000, 0.0000, 0.0000) 10 O 1.246533 1.551027 21.420194 ( 0.0000, 0.0000, 0.0000) 11 O 5.153633 1.553004 21.417712 ( 0.0000, 0.0000, 0.0000) 12 O 0.002141 0.001913 25.984064 ( 0.0000, 0.0000, 0.0000) 13 O 4.422367 1.597038 24.739167 ( 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 3.200273 3.109056 20.167035 ( 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 0.000127 3.136389 23.411892 ( 0.0000, 0.0000, 0.0000) 23 O 3.200880 3.104162 22.625692 ( 0.0000, 0.0000, 0.0000) 24 O 1.236360 4.664187 21.415112 ( 0.0000, 0.0000, 0.0000) 25 O 5.169305 4.664676 21.418818 ( 0.0000, 0.0000, 0.0000) 26 O 0.002195 3.076345 25.802230 ( 0.0000, 0.0000, 0.0000) 27 O 4.389131 4.667198 24.830806 ( 0.0000, 0.0000, 0.0000) 28 O 2.006860 4.667236 24.824850 ( 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 3.200424 6.219262 20.166211 ( 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 0.002258 6.195240 23.412135 ( 0.0000, 0.0000, 0.0000) 38 O 3.201306 6.228472 22.617710 ( 0.0000, 0.0000, 0.0000) 39 O 1.246178 7.778337 21.418894 ( 0.0000, 0.0000, 0.0000) 40 O 5.155211 7.775982 21.415834 ( 0.0000, 0.0000, 0.0000) 41 O 0.002313 6.253223 25.803309 ( 0.0000, 0.0000, 0.0000) 42 O 4.422172 7.732536 24.741078 ( 0.0000, 0.0000, 0.0000) 43 O 1.976380 7.731479 24.727956 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001649 0.001432 21.411637 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200637 1.515715 21.460038 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197974 0.002649 25.021631 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001329 1.480987 24.740415 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003749 3.105401 21.444705 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202731 4.665184 21.424619 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000211 4.665392 24.724604 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004455 6.222790 21.444221 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201240 7.815219 21.458985 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001517 7.848749 24.740523 ( 0.0000, 0.0000, 0.0000) 69 O 3.186841 0.001682 26.684087 ( 0.0000, 0.0000, 0.0000) 70 O 1.975721 1.597784 24.725964 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197118 6.279887 24.960797 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197594 3.052822 24.945621 ( 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 19:31:11 -1.87 +inf -530.447314 4 1 iter: 2 19:32:08 -1.49 -2.15 -588.378714 35 1 iter: 3 19:33:06 -1.86 -1.24 -530.178305 34 1 iter: 4 19:34:03 -2.37 -2.22 -529.544244 4 1 iter: 5 19:35:00 -2.99 -2.74 -529.566883 4 1 iter: 6 19:35:58 -3.54 -2.60 -529.505627 3 1 iter: 7 19:36:55 -3.93 -2.87 -529.472888 3 1 iter: 8 19:37:52 -3.57 -2.99 -529.540188 3 1 iter: 9 19:38:50 -4.12 -2.56 -529.521210 3 1 iter: 10 19:39:47 -4.19 -2.59 -529.456483 3 1 iter: 11 19:40:44 -4.07 -2.96 -529.445240 3 1 iter: 12 19:41:42 -4.20 -3.16 -529.440924 3 1 iter: 13 19:42:39 -4.26 -3.18 -529.445534 3 1 iter: 14 19:43:36 -4.29 -3.11 -529.437089 3 1 iter: 15 19:44:33 -4.49 -3.55 -529.439817 2 1 iter: 16 19:45:31 -4.69 -3.21 -529.439034 2 1 iter: 17 19:46:28 -5.14 -3.37 -529.437928 3 1 iter: 18 19:47:25 -5.28 -3.51 -529.435521 3 1 iter: 19 19:48:23 -5.42 -3.66 -529.436534 3 1 iter: 20 19:49:20 -5.77 -3.96 -529.436377 2 1 iter: 21 19:50:17 -5.95 -3.84 -529.436126 2 1 iter: 22 19:51:14 -6.43 -4.00 -529.436123 2 1 iter: 23 19:52:12 -6.37 -4.14 -529.436187 2 1 iter: 24 19:53:09 -6.24 -4.16 -529.435673 2 1 iter: 25 19:54:06 -6.47 -4.19 -529.436074 2 1 iter: 26 19:55:03 -6.48 -4.22 -529.436033 2 1 iter: 27 19:56:01 -6.62 -4.25 -529.435955 2 1 iter: 28 19:56:58 -6.80 -4.61 -529.435893 2 1 iter: 29 19:57:55 -7.07 -4.50 -529.435977 2 1 iter: 30 19:58:52 -7.56 -4.62 -529.435881 2 1 Converged after 30 iterations. Dipole moment: (-61.057882, -48.814362, -0.129735) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +410.264916 Potential: -572.100877 External: +0.000000 XC: -390.970115 Entropy (-ST): -1.676894 Local: +24.208642 -------------------------- Free energy: -530.274328 Extrapolated: -529.435881 Dipole-layer corrected work functions: 5.683867, 6.077473 eV Fermi level: -5.88067 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.01770 0.53162 0 332 -5.93565 0.42272 0 333 -5.83283 0.25508 0 334 -5.78609 0.18649 1 331 -5.96748 0.46956 1 332 -5.93610 0.42342 1 333 -5.88084 0.33361 1 334 -5.84656 0.27702 No gap Forces in eV/Ang: 0 O 0.00055 -0.00016 -0.33735 1 O -0.00069 -0.00111 0.50577 2 O -0.45175 -0.00119 -0.66092 3 O 0.45136 -0.00125 -0.66120 4 O -0.00149 0.00637 0.18475 5 O 0.00850 0.00844 0.34100 6 O -0.00526 0.02246 -0.07411 7 O 0.00681 0.02345 -0.06747 8 O 0.00206 0.00511 0.08793 9 O -0.02161 -0.00427 -0.55652 10 O 0.03541 0.03445 0.00398 11 O -0.03794 0.03689 0.01147 12 O 0.00012 -0.00050 -0.20069 13 O -0.07565 0.83220 0.39291 14 O 0.00019 -0.00758 -0.31685 15 O -0.00082 0.01882 0.44986 16 O -0.45560 -0.00022 -0.65681 17 O 0.45543 -0.00027 -0.65714 18 O 0.00165 -0.02732 0.06741 19 O 0.01044 -0.01422 0.47730 20 O -0.04072 0.00021 -0.05846 21 O 0.04180 0.00046 -0.05366 22 O 0.00314 0.12550 0.01939 23 O 0.00506 0.02121 1.19932 24 O 0.09824 0.00453 0.00862 25 O -0.12281 0.00665 -0.01916 26 O 0.00781 0.11332 -0.03056 27 O -0.17667 -0.00324 0.58549 28 O 0.17833 -0.00753 0.61138 29 O 0.00010 0.00967 -0.31638 30 O -0.00088 -0.01855 0.44880 31 O -0.45178 0.00146 -0.66060 32 O 0.45143 0.00157 -0.66087 33 O -0.00047 0.02832 0.07719 34 O 0.01179 0.01783 0.47231 35 O -0.00711 -0.01929 -0.07247 36 O 0.00853 -0.02059 -0.06596 37 O -0.00268 -0.13292 0.02128 38 O 0.01319 -0.04881 1.19000 39 O 0.03704 -0.02834 0.00923 40 O -0.04618 -0.03076 0.02007 41 O 0.01036 -0.12657 -0.02987 42 O -0.07827 -0.82616 0.39423 43 O 0.05719 -0.77418 0.40259 44 O 0.00005 0.00035 1.43709 45 O -0.00017 0.00320 1.42206 46 O -0.00021 -0.00417 1.42095 47 Ru 0.00033 -0.00006 1.64359 48 Ru 0.00103 0.00719 -2.40914 49 Ru 0.00234 0.00634 0.09272 50 Ru -0.00412 0.08213 -0.33126 51 Ru -0.00200 0.00180 0.03709 52 Ru -0.00194 0.25293 -0.11710 53 Ti -0.00309 0.00003 0.64535 54 Ru -0.00368 0.23346 0.09300 55 Ru 0.00010 -0.00178 1.63859 56 Ru 0.00102 0.00220 -2.35335 57 Ru 0.00299 -0.03954 0.34652 58 Ru -0.00321 -0.00151 -0.25182 59 Ru -0.00552 0.02588 -0.04486 60 Ru -0.00777 -0.00031 0.06197 61 Ru 0.00224 -0.00475 0.23998 62 Ru 0.00011 0.00184 1.63816 63 Ru 0.00101 -0.00925 -2.40790 64 Ru 0.00300 0.03907 0.33691 65 Ru -0.00437 -0.08362 -0.33109 66 Ru -0.00718 -0.01865 -0.03431 67 Ru -0.00396 -0.26190 -0.11528 68 Ru -0.00534 -0.23357 0.09007 69 O 0.03170 -0.00561 0.12480 70 O 0.05474 0.77804 0.40634 71 Ti 0.01626 0.27515 -2.99525 72 Ti 0.00944 -0.28734 -2.98021 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199678 0.001607 20.143710 ( 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 -0.002977 0.001021 23.374268 ( 0.0000, 0.0000, 0.0000) 9 O 3.204788 0.001208 22.713686 ( 0.0000, 0.0000, 0.0000) 10 O 1.247013 1.551465 21.420220 ( 0.0000, 0.0000, 0.0000) 11 O 5.153124 1.553478 21.417836 ( 0.0000, 0.0000, 0.0000) 12 O 0.002153 0.001904 25.982052 ( 0.0000, 0.0000, 0.0000) 13 O 4.421386 1.609344 24.744531 ( 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 3.200295 3.108722 20.167827 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000167 3.138017 23.412206 ( 0.0000, 0.0000, 0.0000) 23 O 3.200894 3.104453 22.641696 ( 0.0000, 0.0000, 0.0000) 24 O 1.237640 4.664249 21.415233 ( 0.0000, 0.0000, 0.0000) 25 O 5.167709 4.664765 21.418587 ( 0.0000, 0.0000, 0.0000) 26 O 0.002291 3.077540 25.802643 ( 0.0000, 0.0000, 0.0000) 27 O 4.384077 4.667155 24.839230 ( 0.0000, 0.0000, 0.0000) 28 O 2.011928 4.667128 24.833632 ( 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 3.200416 6.219606 20.167134 ( 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 0.002220 6.193522 23.412479 ( 0.0000, 0.0000, 0.0000) 38 O 3.201450 6.227771 22.633591 ( 0.0000, 0.0000, 0.0000) 39 O 1.246683 7.777979 21.418990 ( 0.0000, 0.0000, 0.0000) 40 O 5.154593 7.775591 21.416065 ( 0.0000, 0.0000, 0.0000) 41 O 0.002443 6.251843 25.803727 ( 0.0000, 0.0000, 0.0000) 42 O 4.421171 7.720267 24.746492 ( 0.0000, 0.0000, 0.0000) 43 O 1.977107 7.719889 24.733455 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001623 0.001450 21.412244 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200614 1.518546 21.458636 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197921 0.002661 25.029203 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001306 1.483988 24.740886 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003671 3.105731 21.444193 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202632 4.665184 21.424826 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000251 4.665312 24.726126 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004353 6.222559 21.443860 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201192 7.812287 21.457611 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001446 7.845742 24.740958 ( 0.0000, 0.0000, 0.0000) 69 O 3.187247 0.001606 26.687363 ( 0.0000, 0.0000, 0.0000) 70 O 1.976403 1.609379 24.731509 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197321 6.284413 24.921054 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197712 3.048191 24.906070 ( 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 20:00:58 -1.85 +inf -531.106840 4 1 iter: 2 20:01:55 -1.36 -2.10 -607.273571 37 1 iter: 3 20:02:53 -1.74 -1.19 -530.618617 36 1 iter: 4 20:03:50 -2.30 -2.20 -529.879368 4 1 iter: 5 20:04:47 -2.88 -2.73 -529.892327 4 1 iter: 6 20:05:44 -3.41 -2.62 -529.839914 3 1 iter: 7 20:06:42 -3.92 -2.90 -529.813347 3 1 iter: 8 20:07:39 -3.53 -3.04 -529.886613 3 1 iter: 9 20:08:36 -4.17 -2.55 -529.896503 3 1 iter: 10 20:09:33 -4.40 -2.52 -529.833584 3 1 iter: 11 20:10:30 -4.37 -2.68 -529.799468 3 1 iter: 12 20:11:28 -4.02 -2.89 -529.779605 3 1 iter: 13 20:12:25 -4.15 -3.24 -529.780570 3 1 iter: 14 20:13:22 -4.35 -3.36 -529.780975 3 1 iter: 15 20:14:19 -4.40 -3.27 -529.777062 3 1 iter: 16 20:15:17 -4.65 -3.58 -529.777532 2 1 iter: 17 20:16:14 -5.04 -3.65 -529.776637 3 1 iter: 18 20:17:11 -5.32 -3.82 -529.776007 3 1 iter: 19 20:18:08 -5.60 -3.72 -529.777044 3 1 iter: 20 20:19:06 -5.97 -3.85 -529.777036 2 1 iter: 21 20:20:02 -6.18 -3.73 -529.776308 2 1 iter: 22 20:21:00 -6.42 -4.03 -529.776438 2 1 iter: 23 20:21:57 -6.41 -4.12 -529.776313 2 1 iter: 24 20:22:54 -6.46 -4.24 -529.776110 2 1 iter: 25 20:23:51 -6.71 -4.11 -529.776523 2 1 iter: 26 20:24:49 -6.63 -4.15 -529.776504 2 1 iter: 27 20:25:46 -6.75 -3.98 -529.776195 2 1 iter: 28 20:26:43 -6.71 -4.46 -529.776261 2 1 iter: 29 20:27:40 -6.98 -4.62 -529.776270 2 1 iter: 30 20:28:37 -7.37 -4.61 -529.776175 2 1 iter: 31 20:29:35 -7.61 -4.68 -529.776359 2 1 Converged after 31 iterations. Dipole moment: (-61.064201, -48.831810, -0.156900) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +412.014075 Potential: -573.821543 External: +0.000000 XC: -391.374106 Entropy (-ST): -1.677188 Local: +24.243809 -------------------------- Free energy: -530.614953 Extrapolated: -529.776359 Dipole-layer corrected work functions: 5.684046, 6.160066 eV Fermi level: -5.92206 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.05452 0.52663 0 332 -5.98059 0.42819 0 333 -5.87159 0.25096 0 334 -5.82981 0.18964 1 331 -6.00690 0.46683 1 332 -5.98299 0.43186 1 333 -5.92162 0.33261 1 334 -5.88361 0.27004 Gap: 0.059 eV Transition (v -> c): (s=0, k=0, n=332, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=333, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00055 -0.00012 -0.33829 1 O -0.00065 -0.00124 0.50226 2 O -0.45187 -0.00049 -0.66130 3 O 0.45149 -0.00056 -0.66159 4 O -0.00227 0.00830 0.22810 5 O 0.00828 0.00837 0.34229 6 O -0.00825 0.02100 -0.07149 7 O 0.00978 0.02201 -0.06497 8 O 0.00358 0.00381 0.10173 9 O -0.01844 -0.00162 -0.50662 10 O 0.02764 0.04130 0.00708 11 O -0.03009 0.04280 0.01402 12 O 0.00084 -0.00142 -0.23001 13 O 0.04412 0.50418 0.33219 14 O 0.00019 -0.00822 -0.31841 15 O -0.00084 0.01629 0.44420 16 O -0.45598 -0.00024 -0.65883 17 O 0.45581 -0.00029 -0.65916 18 O 0.00242 -0.01696 0.06181 19 O 0.01036 -0.01277 0.47654 20 O -0.03800 0.00019 -0.05970 21 O 0.03905 0.00042 -0.05483 22 O 0.00304 0.12030 0.01106 23 O 0.00325 0.00263 1.16209 24 O 0.10038 0.00410 0.01306 25 O -0.12815 0.00589 -0.02082 26 O 0.00671 0.12043 -0.05457 27 O 0.03966 0.00250 0.48509 28 O -0.03054 0.00542 0.49343 29 O 0.00010 0.01033 -0.31797 30 O -0.00088 -0.01583 0.44321 31 O -0.45192 0.00078 -0.66098 32 O 0.45159 0.00090 -0.66125 33 O 0.00057 0.01872 0.07126 34 O 0.01168 0.01701 0.47223 35 O -0.01008 -0.01782 -0.06967 36 O 0.01147 -0.01910 -0.06329 37 O -0.00210 -0.13305 0.01186 38 O 0.01077 -0.02253 1.14910 39 O 0.02950 -0.03421 0.01151 40 O -0.03817 -0.03561 0.02271 41 O 0.00853 -0.13200 -0.05571 42 O 0.05070 -0.51655 0.32288 43 O -0.06947 -0.49887 0.35974 44 O 0.00005 0.00029 1.43063 45 O -0.00016 0.00488 1.42174 46 O -0.00020 -0.00582 1.42070 47 Ru 0.00032 -0.00006 1.64188 48 Ru 0.00100 -0.00068 -2.40674 49 Ru 0.00223 0.00655 0.10926 50 Ru -0.00406 0.07805 -0.33008 51 Ru -0.00179 0.00219 0.05152 52 Ru -0.00203 0.27955 -0.10606 53 Ti -0.00065 -0.00022 0.59947 54 Ru -0.00502 0.22915 0.15274 55 Ru 0.00010 -0.00139 1.63826 56 Ru 0.00101 0.00210 -2.35537 57 Ru 0.00309 -0.02734 0.35423 58 Ru -0.00319 -0.00124 -0.25269 59 Ru -0.00544 0.03730 -0.03857 60 Ru -0.00754 -0.00146 0.11303 61 Ru 0.00203 -0.00440 0.34122 62 Ru 0.00010 0.00146 1.63787 63 Ru 0.00098 -0.00129 -2.40532 64 Ru 0.00303 0.02650 0.34527 65 Ru -0.00429 -0.07992 -0.32977 66 Ru -0.00719 -0.03032 -0.02983 67 Ru -0.00396 -0.29170 -0.10497 68 Ru -0.00475 -0.22824 0.14974 69 O 0.03091 -0.00333 0.12143 70 O -0.05539 0.50095 0.36050 71 Ti 0.01509 -0.03272 -2.92632 72 Ti 0.00779 0.00360 -3.03645 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199644 0.001708 20.146711 ( 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 -0.002930 0.001081 23.375656 ( 0.0000, 0.0000, 0.0000) 9 O 3.204607 0.001176 22.705660 ( 0.0000, 0.0000, 0.0000) 10 O 1.247416 1.551948 21.420270 ( 0.0000, 0.0000, 0.0000) 11 O 5.152693 1.553990 21.417973 ( 0.0000, 0.0000, 0.0000) 12 O 0.002177 0.001888 25.980017 ( 0.0000, 0.0000, 0.0000) 13 O 4.421460 1.618728 24.749279 ( 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 3.200323 3.108497 20.168486 ( 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 0.000205 3.139549 23.412453 ( 0.0000, 0.0000, 0.0000) 23 O 3.200879 3.104510 22.657037 ( 0.0000, 0.0000, 0.0000) 24 O 1.238908 4.664306 21.415399 ( 0.0000, 0.0000, 0.0000) 25 O 5.166101 4.664845 21.418355 ( 0.0000, 0.0000, 0.0000) 26 O 0.002373 3.078691 25.803117 ( 0.0000, 0.0000, 0.0000) 27 O 4.380179 4.667191 24.846911 ( 0.0000, 0.0000, 0.0000) 28 O 2.015918 4.667185 24.841453 ( 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 3.200415 6.219848 20.167920 ( 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 0.002188 6.191850 23.412745 ( 0.0000, 0.0000, 0.0000) 38 O 3.201540 6.227390 22.648767 ( 0.0000, 0.0000, 0.0000) 39 O 1.247116 7.777581 21.419099 ( 0.0000, 0.0000, 0.0000) 40 O 5.154059 7.775171 21.416308 ( 0.0000, 0.0000, 0.0000) 41 O 0.002553 6.250533 25.804179 ( 0.0000, 0.0000, 0.0000) 42 O 4.421350 7.710693 24.751167 ( 0.0000, 0.0000, 0.0000) 43 O 1.976712 7.710550 24.738535 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001601 0.001470 21.413007 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200592 1.521434 21.457403 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197889 0.002675 25.036123 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001282 1.486856 24.741690 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003594 3.106151 21.443772 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202538 4.665175 21.425287 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000288 4.665234 24.727999 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004251 6.222232 21.443576 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201146 7.809269 21.456406 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001381 7.842872 24.741730 ( 0.0000, 0.0000, 0.0000) 69 O 3.187611 0.001547 26.690920 ( 0.0000, 0.0000, 0.0000) 70 O 1.976165 1.618697 24.736589 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197505 6.286521 24.882463 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197804 3.045820 24.866140 ( 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 20:31:40 -1.90 +inf -531.208837 4 1 iter: 2 20:32:38 -1.43 -2.13 -600.842546 37 1 iter: 3 20:33:35 -1.77 -1.20 -530.815133 36 1 iter: 4 20:34:32 -2.34 -2.23 -530.154110 3 1 iter: 5 20:35:30 -2.95 -2.95 -530.152667 3 1 iter: 6 20:36:27 -3.54 -2.80 -530.137698 3 1 iter: 7 20:37:24 -3.91 -2.99 -530.118769 3 1 iter: 8 20:38:21 -3.62 -3.10 -530.173713 3 1 iter: 9 20:39:19 -4.25 -2.61 -530.184053 3 1 iter: 10 20:40:16 -4.59 -2.57 -530.154878 3 1 iter: 11 20:41:13 -4.07 -2.65 -530.097963 3 1 iter: 12 20:42:11 -3.93 -3.10 -530.092373 3 1 iter: 13 20:43:08 -4.27 -3.47 -530.096436 3 1 iter: 14 20:44:05 -4.63 -3.30 -530.091553 3 1 iter: 15 20:45:02 -4.81 -3.51 -530.092099 3 1 iter: 16 20:45:59 -5.01 -3.48 -530.091712 2 1 iter: 17 20:46:57 -5.39 -3.82 -530.091477 2 1 iter: 18 20:47:54 -5.66 -3.95 -530.091344 2 1 iter: 19 20:48:51 -5.91 -4.03 -530.091529 2 1 iter: 20 20:49:49 -6.07 -3.82 -530.091024 2 1 iter: 21 20:50:46 -6.54 -4.02 -530.091238 2 1 iter: 22 20:51:43 -6.62 -4.23 -530.090848 2 1 iter: 23 20:52:40 -6.74 -4.13 -530.091154 2 1 iter: 24 20:53:37 -6.74 -4.43 -530.090992 2 1 iter: 25 20:54:35 -6.90 -4.40 -530.091062 2 1 iter: 26 20:55:32 -7.27 -4.39 -530.091070 2 1 iter: 27 20:56:29 -7.43 -4.73 -530.091162 2 1 Converged after 27 iterations. Dipole moment: (-61.071031, -48.852164, -0.183899) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +413.622127 Potential: -575.403769 External: +0.000000 XC: -391.741197 Entropy (-ST): -1.677955 Local: +24.270655 -------------------------- Free energy: -530.930140 Extrapolated: -530.091162 Dipole-layer corrected work functions: 5.683441, 6.241375 eV Fermi level: -5.96241 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.09030 0.52151 0 332 -6.02437 0.43343 0 333 -5.91006 0.24802 0 334 -5.87284 0.19329 1 331 -6.04576 0.46473 1 332 -6.02774 0.43850 1 333 -5.96185 0.33241 1 334 -5.91854 0.26137 Gap: 0.063 eV Transition (v -> c): (s=0, k=0, n=332, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=333, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00055 -0.00009 -0.33829 1 O -0.00061 -0.00135 0.49960 2 O -0.45160 0.00014 -0.66099 3 O 0.45125 0.00007 -0.66128 4 O -0.00425 0.00899 0.28401 5 O 0.00801 0.00837 0.34493 6 O -0.01136 0.01941 -0.06727 7 O 0.01287 0.02047 -0.06086 8 O 0.00609 0.00245 0.11236 9 O -0.01719 0.00006 -0.48740 10 O 0.01969 0.04974 0.01140 11 O -0.02237 0.05034 0.01796 12 O 0.00286 -0.00132 -0.25448 13 O 0.13128 0.27601 0.27907 14 O 0.00020 -0.00898 -0.31875 15 O -0.00087 0.01280 0.44128 16 O -0.45576 -0.00027 -0.66014 17 O 0.45559 -0.00032 -0.66048 18 O 0.00293 -0.00654 0.05938 19 O 0.01030 -0.01093 0.47747 20 O -0.03544 0.00017 -0.05983 21 O 0.03646 0.00038 -0.05485 22 O 0.00288 0.11304 0.00473 23 O -0.00249 0.01577 1.16555 24 O 0.10263 0.00372 0.01964 25 O -0.13417 0.00492 -0.01923 26 O 0.00580 0.12592 -0.07304 27 O 0.21467 -0.00039 0.44415 28 O -0.19186 0.00379 0.42067 29 O 0.00011 0.01115 -0.31836 30 O -0.00089 -0.01211 0.44049 31 O -0.45169 0.00018 -0.66066 32 O 0.45138 0.00030 -0.66094 33 O 0.00124 0.00845 0.06904 34 O 0.01158 0.01577 0.47367 35 O -0.01322 -0.01619 -0.06518 36 O 0.01459 -0.01747 -0.05893 37 O -0.00186 -0.13238 0.00260 38 O -0.00933 -0.02502 1.17097 39 O 0.02141 -0.04150 0.01509 40 O -0.02973 -0.04191 0.02636 41 O 0.00687 -0.13478 -0.07426 42 O 0.13158 -0.28059 0.27721 43 O -0.13611 -0.27025 0.30621 44 O 0.00004 0.00026 1.42701 45 O -0.00015 0.00568 1.42398 46 O -0.00019 -0.00663 1.42301 47 Ru 0.00031 -0.00006 1.64128 48 Ru 0.00098 -0.00837 -2.39933 49 Ru 0.00210 0.00687 0.12805 50 Ru -0.00399 0.07361 -0.32654 51 Ru -0.00160 0.00249 0.06723 52 Ru -0.00199 0.28502 -0.09975 53 Ti 0.00070 -0.00202 0.57670 54 Ru -0.00660 0.21954 0.20952 55 Ru 0.00010 -0.00139 1.63881 56 Ru 0.00100 0.00206 -2.35358 57 Ru 0.00321 -0.01498 0.36231 58 Ru -0.00319 -0.00100 -0.25142 59 Ru -0.00535 0.04589 -0.03104 60 Ru -0.00767 0.00131 0.14031 61 Ru 0.00223 -0.00361 0.42437 62 Ru 0.00010 0.00146 1.63845 63 Ru 0.00096 0.00641 -2.39776 64 Ru 0.00308 0.01377 0.35397 65 Ru -0.00420 -0.07584 -0.32615 66 Ru -0.00706 -0.03932 -0.02339 67 Ru -0.00384 -0.30202 -0.09618 68 Ru -0.00473 -0.21823 0.20527 69 O 0.02667 -0.00188 0.12581 70 O -0.12890 0.27772 0.30468 71 Ti 0.01377 -0.16853 -2.94326 72 Ti 0.00838 0.14072 -2.88874 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199584 0.001817 20.150418 ( 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 -0.002851 0.001129 23.377184 ( 0.0000, 0.0000, 0.0000) 9 O 3.204428 0.001161 22.697381 ( 0.0000, 0.0000, 0.0000) 10 O 1.247750 1.552526 21.420364 ( 0.0000, 0.0000, 0.0000) 11 O 5.152329 1.554587 21.418153 ( 0.0000, 0.0000, 0.0000) 12 O 0.002228 0.001876 25.977841 ( 0.0000, 0.0000, 0.0000) 13 O 4.422288 1.626498 24.753641 ( 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 3.200355 3.108378 20.169102 ( 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 0.000242 3.141024 23.412657 ( 0.0000, 0.0000, 0.0000) 23 O 3.200789 3.104751 22.672840 ( 0.0000, 0.0000, 0.0000) 24 O 1.240222 4.664362 21.415645 ( 0.0000, 0.0000, 0.0000) 25 O 5.164399 4.664917 21.418149 ( 0.0000, 0.0000, 0.0000) 26 O 0.002447 3.079862 25.803615 ( 0.0000, 0.0000, 0.0000) 27 O 4.377253 4.667190 24.854718 ( 0.0000, 0.0000, 0.0000) 28 O 2.019099 4.667211 24.849015 ( 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 3.200420 6.219984 20.168670 ( 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 0.002157 6.190161 23.412934 ( 0.0000, 0.0000, 0.0000) 38 O 3.201362 6.226936 22.664642 ( 0.0000, 0.0000, 0.0000) 39 O 1.247479 7.777103 21.419247 ( 0.0000, 0.0000, 0.0000) 40 O 5.153597 7.774680 21.416589 ( 0.0000, 0.0000, 0.0000) 41 O 0.002649 6.249233 25.804654 ( 0.0000, 0.0000, 0.0000) 42 O 4.422203 7.702841 24.755565 ( 0.0000, 0.0000, 0.0000) 43 O 1.975834 7.702867 24.743205 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001580 0.001492 21.413971 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200571 1.524294 21.456223 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197865 0.002671 25.042959 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001248 1.489652 24.742940 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003515 3.106656 21.443435 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202440 4.665204 21.425834 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000331 4.665162 24.730346 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004147 6.221820 21.443374 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201103 7.806223 21.455290 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001314 7.840071 24.742934 ( 0.0000, 0.0000, 0.0000) 69 O 3.187914 0.001497 26.694865 ( 0.0000, 0.0000, 0.0000) 70 O 1.975343 1.626426 24.741227 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197676 6.288088 24.842495 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197906 3.044045 24.827029 ( 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 20:58:35 -1.90 +inf -530.931569 4 1 iter: 2 20:59:32 -1.80 -2.29 -557.520547 36 1 iter: 3 21:00:29 -2.08 -1.44 -531.233527 37 1 iter: 4 21:01:27 -2.61 -2.09 -530.442025 4 1 iter: 5 21:02:24 -3.48 -2.85 -530.405600 3 1 iter: 6 21:03:21 -3.85 -3.04 -530.395454 3 1 iter: 7 21:04:18 -3.86 -3.16 -530.384256 3 1 iter: 8 21:05:16 -3.85 -3.20 -530.383015 3 1 iter: 9 21:06:13 -4.28 -3.40 -530.383539 3 1 iter: 10 21:07:10 -4.56 -3.27 -530.384489 3 1 iter: 11 21:08:08 -4.59 -3.36 -530.381984 3 1 iter: 12 21:09:05 -4.84 -3.67 -530.383767 3 1 iter: 13 21:10:02 -5.23 -3.37 -530.379895 3 1 iter: 14 21:10:59 -5.37 -3.62 -530.382641 3 1 iter: 15 21:11:56 -5.57 -3.60 -530.381521 2 1 iter: 16 21:12:54 -5.71 -3.75 -530.381476 2 1 iter: 17 21:13:51 -5.97 -3.89 -530.380978 2 1 iter: 18 21:14:48 -6.48 -4.06 -530.381111 2 1 iter: 19 21:15:45 -6.38 -3.99 -530.380922 2 1 iter: 20 21:16:43 -6.29 -4.16 -530.381142 2 1 iter: 21 21:17:40 -6.50 -4.33 -530.380958 2 1 iter: 22 21:18:37 -7.16 -4.50 -530.381114 2 1 iter: 23 21:19:34 -7.18 -4.57 -530.380897 2 1 iter: 24 21:20:32 -7.34 -4.38 -530.380971 2 1 iter: 25 21:21:29 -7.43 -4.61 -530.381016 2 1 Converged after 25 iterations. Dipole moment: (-61.079805, -48.873908, -0.209809) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +415.339347 Potential: -577.070599 External: +0.000000 XC: -392.099825 Entropy (-ST): -1.678987 Local: +24.289556 -------------------------- Free energy: -531.220509 Extrapolated: -530.381016 Dipole-layer corrected work functions: 5.683653, 6.320196 eV Fermi level: -6.00192 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.12553 0.51659 0 332 -6.06642 0.43725 0 333 -5.94822 0.24592 0 334 -5.91529 0.19734 1 331 -6.08460 0.46378 1 332 -6.07023 0.44295 1 333 -6.00103 0.33184 1 334 -5.95364 0.25438 Gap: 0.065 eV Transition (v -> c): (s=0, k=0, n=332, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=333, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00054 0.00000 -0.33850 1 O -0.00054 -0.00139 0.49942 2 O -0.45160 0.00123 -0.66109 3 O 0.45126 0.00114 -0.66138 4 O -0.00894 0.00649 0.34014 5 O 0.00770 0.00833 0.34772 6 O -0.01459 0.01801 -0.06241 7 O 0.01607 0.01915 -0.05613 8 O 0.00902 0.00116 0.12125 9 O -0.02856 0.00093 -0.53085 10 O 0.01131 0.05969 0.01601 11 O -0.01466 0.05944 0.02236 12 O 0.00562 -0.00106 -0.27657 13 O 0.20481 0.08557 0.25408 14 O 0.00020 -0.00956 -0.31968 15 O -0.00089 0.00929 0.44098 16 O -0.45567 -0.00028 -0.66167 17 O 0.45549 -0.00032 -0.66203 18 O 0.00345 0.00668 0.05828 19 O 0.01027 -0.00843 0.47847 20 O -0.03302 0.00020 -0.06025 21 O 0.03401 0.00037 -0.05513 22 O 0.00245 0.10644 0.00236 23 O 0.01750 0.00792 1.13075 24 O 0.10547 0.00350 0.02688 25 O -0.14116 0.00442 -0.01463 26 O 0.00602 0.13150 -0.08877 27 O 0.35497 -0.01178 0.42314 28 O -0.33178 -0.00422 0.40717 29 O 0.00012 0.01175 -0.31931 30 O -0.00089 -0.00847 0.44034 31 O -0.45172 -0.00090 -0.66078 32 O 0.45142 -0.00077 -0.66106 33 O 0.00189 -0.00445 0.06676 34 O 0.01150 0.01398 0.47525 35 O -0.01639 -0.01479 -0.06007 36 O 0.01773 -0.01612 -0.05399 37 O -0.00223 -0.13181 -0.00328 38 O 0.00521 -0.02834 1.14390 39 O 0.01360 -0.05021 0.01933 40 O -0.02214 -0.05005 0.03061 41 O 0.00620 -0.13623 -0.09161 42 O 0.20794 -0.08434 0.25402 43 O -0.21230 -0.06957 0.26554 44 O 0.00004 0.00019 1.42024 45 O -0.00013 0.00665 1.42187 46 O -0.00017 -0.00759 1.42103 47 Ru 0.00030 -0.00004 1.64051 48 Ru 0.00094 -0.01443 -2.39542 49 Ru 0.00187 0.00701 0.14591 50 Ru -0.00391 0.06958 -0.32372 51 Ru -0.00109 0.00268 0.08352 52 Ru -0.00207 0.28589 -0.09582 53 Ti 0.00185 -0.00407 0.56672 54 Ru -0.00662 0.21140 0.25007 55 Ru 0.00010 -0.00063 1.63933 56 Ru 0.00098 0.00191 -2.35736 57 Ru 0.00333 -0.00166 0.36625 58 Ru -0.00322 -0.00080 -0.25161 59 Ru -0.00530 0.05573 -0.02219 60 Ru -0.00855 0.00063 0.15119 61 Ru 0.00276 -0.00327 0.48759 62 Ru 0.00010 0.00070 1.63900 63 Ru 0.00092 0.01260 -2.39384 64 Ru 0.00316 0.00050 0.35872 65 Ru -0.00409 -0.07216 -0.32320 66 Ru -0.00683 -0.04948 -0.01700 67 Ru -0.00427 -0.30318 -0.09319 68 Ru -0.00344 -0.20918 0.24727 69 O 0.01681 0.00080 0.14098 70 O -0.20518 0.08025 0.26243 71 Ti 0.01332 -0.41721 -2.70828 72 Ti 0.00886 0.46046 -2.76869 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199462 0.001894 20.154926 ( 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 -0.002735 0.001168 23.378866 ( 0.0000, 0.0000, 0.0000) 9 O 3.204070 0.001151 22.687808 ( 0.0000, 0.0000, 0.0000) 10 O 1.248021 1.553234 21.420510 ( 0.0000, 0.0000, 0.0000) 11 O 5.152017 1.555310 21.418388 ( 0.0000, 0.0000, 0.0000) 12 O 0.002316 0.001869 25.975439 ( 0.0000, 0.0000, 0.0000) 13 O 4.423674 1.633382 24.758138 ( 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 3.200394 3.108393 20.169723 ( 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 0.000277 3.142503 23.412875 ( 0.0000, 0.0000, 0.0000) 23 O 3.200975 3.104897 22.689094 ( 0.0000, 0.0000, 0.0000) 24 O 1.241633 4.664421 21.415983 ( 0.0000, 0.0000, 0.0000) 25 O 5.162537 4.664988 21.418001 ( 0.0000, 0.0000, 0.0000) 26 O 0.002532 3.081115 25.804129 ( 0.0000, 0.0000, 0.0000) 27 O 4.374902 4.667033 24.863135 ( 0.0000, 0.0000, 0.0000) 28 O 2.021692 4.667119 24.857332 ( 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 3.200428 6.219991 20.169416 ( 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 0.002118 6.188395 23.413096 ( 0.0000, 0.0000, 0.0000) 38 O 3.201387 6.226392 22.681054 ( 0.0000, 0.0000, 0.0000) 39 O 1.247790 7.776511 21.419449 ( 0.0000, 0.0000, 0.0000) 40 O 5.153180 7.774079 21.416927 ( 0.0000, 0.0000, 0.0000) 41 O 0.002748 6.247896 25.805121 ( 0.0000, 0.0000, 0.0000) 42 O 4.423660 7.695960 24.760127 ( 0.0000, 0.0000, 0.0000) 43 O 1.974349 7.696257 24.747789 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001565 0.001516 21.415160 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200548 1.527196 21.455009 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197846 0.002644 25.050196 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001222 1.492497 24.744502 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003431 3.107275 21.443182 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202325 4.665225 21.426301 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000383 4.665089 24.733084 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004039 6.221296 21.443237 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201051 7.803134 21.454134 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001260 7.837227 24.744471 ( 0.0000, 0.0000, 0.0000) 69 O 3.188092 0.001470 26.699333 ( 0.0000, 0.0000, 0.0000) 70 O 1.973910 1.633124 24.745757 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197853 6.287628 24.803245 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198020 3.045277 24.787048 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:23:35 -1.88 +inf -532.033059 4 1 iter: 2 21:24:32 -1.35 -2.09 -612.023558 35 1 iter: 3 21:25:30 -1.69 -1.18 -531.386128 36 1 iter: 4 21:26:27 -2.30 -2.23 -530.732024 4 1 iter: 5 21:27:25 -2.86 -2.85 -530.727185 3 1 iter: 6 21:28:22 -3.39 -2.73 -530.708448 3 1 iter: 7 21:29:19 -3.91 -3.01 -530.688901 3 1 iter: 8 21:30:17 -3.60 -3.14 -530.726038 3 1 iter: 9 21:31:14 -4.27 -2.65 -530.737112 3 1 iter: 10 21:32:12 -4.61 -2.62 -530.716596 3 1 iter: 11 21:33:09 -4.13 -2.68 -530.672918 2 1 iter: 12 21:34:06 -3.93 -3.04 -530.661815 3 1 iter: 13 21:35:04 -4.43 -3.39 -530.664713 3 1 iter: 14 21:36:01 -4.50 -3.36 -530.664573 3 1 iter: 15 21:36:58 -4.88 -3.49 -530.662072 2 1 iter: 16 21:37:55 -5.14 -3.74 -530.664044 2 1 iter: 17 21:38:57 -5.19 -3.36 -530.662794 2 1 iter: 18 21:39:55 -5.64 -3.76 -530.662523 2 1 iter: 19 21:40:52 -5.89 -3.92 -530.662162 2 1 iter: 20 21:41:50 -6.05 -4.08 -530.662965 3 1 iter: 21 21:42:47 -6.31 -4.03 -530.662386 2 1 iter: 22 21:43:44 -6.53 -3.98 -530.662264 2 1 iter: 23 21:44:42 -6.80 -4.25 -530.662305 2 1 iter: 24 21:45:39 -6.71 -4.32 -530.662290 2 1 iter: 25 21:46:36 -6.41 -4.19 -530.662007 2 1 iter: 26 21:47:33 -6.97 -4.22 -530.662324 2 1 iter: 27 21:48:31 -7.11 -4.40 -530.662103 2 1 iter: 28 21:49:28 -7.22 -4.47 -530.662235 2 1 iter: 29 21:50:25 -7.17 -4.60 -530.662277 2 1 iter: 30 21:51:23 -7.50 -4.55 -530.662314 2 1 Converged after 30 iterations. Dipole moment: (-61.094262, -48.892689, -0.236201) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +416.935427 Potential: -578.611410 External: +0.000000 XC: -392.446399 Entropy (-ST): -1.680274 Local: +24.300204 -------------------------- Free energy: -531.502451 Extrapolated: -530.662314 Dipole-layer corrected work functions: 5.683141, 6.399753 eV Fermi level: -6.04145 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.16060 0.51135 0 332 -6.10857 0.44118 0 333 -5.98765 0.24578 0 334 -5.95798 0.20178 1 331 -6.12435 0.46410 1 332 -6.11188 0.44610 1 333 -6.04074 0.33215 1 334 -5.99140 0.25162 Gap: 0.068 eV Transition (v -> c): (s=0, k=0, n=332, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=333, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00054 0.00004 -0.33899 1 O -0.00043 -0.00140 0.49925 2 O -0.45157 0.00230 -0.66043 3 O 0.45125 0.00221 -0.66073 4 O -0.00915 0.00360 0.35937 5 O 0.00742 0.00834 0.35247 6 O -0.01769 0.01656 -0.05658 7 O 0.01913 0.01779 -0.05050 8 O 0.01127 -0.00002 0.12751 9 O -0.03072 -0.00136 -0.54530 10 O 0.00023 0.06462 0.01889 11 O -0.00412 0.06244 0.02469 12 O 0.00895 0.00069 -0.28812 13 O 0.20908 -0.09639 0.20548 14 O 0.00021 -0.01028 -0.32084 15 O -0.00093 0.00507 0.44256 16 O -0.45541 -0.00029 -0.66243 17 O 0.45521 -0.00033 -0.66280 18 O 0.00387 0.02548 0.03490 19 O 0.01019 -0.00551 0.47899 20 O -0.02980 0.00020 -0.06032 21 O 0.03080 0.00035 -0.05505 22 O 0.00208 0.09690 0.00049 23 O -0.00904 0.01035 0.95874 24 O 0.10169 0.00291 0.02937 25 O -0.13921 0.00349 -0.01120 26 O 0.00660 0.13532 -0.08814 27 O 0.46433 -0.01780 0.32402 28 O -0.45460 -0.01395 0.34561 29 O 0.00012 0.01253 -0.32052 30 O -0.00092 -0.00419 0.44233 31 O -0.45171 -0.00196 -0.66014 32 O 0.45142 -0.00183 -0.66042 33 O 0.00257 -0.02316 0.04144 34 O 0.01140 0.01176 0.47636 35 O -0.01939 -0.01335 -0.05413 36 O 0.02067 -0.01473 -0.04827 37 O -0.00247 -0.12457 -0.00821 38 O 0.00267 -0.02787 1.02585 39 O 0.00249 -0.05376 0.02171 40 O -0.01091 -0.05241 0.03226 41 O 0.00564 -0.13451 -0.09271 42 O 0.21878 0.10119 0.20032 43 O -0.25207 0.11166 0.21098 44 O 0.00002 0.00014 1.41742 45 O -0.00011 0.00696 1.42315 46 O -0.00015 -0.00791 1.42245 47 Ru 0.00029 -0.00004 1.64043 48 Ru 0.00092 -0.02038 -2.38890 49 Ru 0.00149 0.00709 0.16351 50 Ru -0.00381 0.06484 -0.32015 51 Ru -0.00058 0.00310 0.09773 52 Ru -0.00206 0.26258 -0.09988 53 Ti 0.00272 0.00017 0.55532 54 Ru -0.00636 0.21744 0.30130 55 Ru 0.00010 -0.00015 1.64027 56 Ru 0.00096 0.00179 -2.35916 57 Ru 0.00351 0.01130 0.36957 58 Ru -0.00328 -0.00064 -0.25150 59 Ru -0.00584 0.06557 -0.01486 60 Ru -0.00864 0.00318 0.14681 61 Ru 0.00282 -0.00388 0.55255 62 Ru 0.00010 0.00023 1.63998 63 Ru 0.00089 0.01866 -2.38737 64 Ru 0.00329 -0.01247 0.36281 65 Ru -0.00397 -0.06774 -0.31962 66 Ru -0.00728 -0.05965 -0.01150 67 Ru -0.00460 -0.28504 -0.09323 68 Ru -0.00194 -0.21309 0.29810 69 O 0.01167 -0.00012 0.14532 70 O -0.24087 -0.10262 0.20775 71 Ti 0.01174 -0.64770 -2.74482 72 Ti 0.00881 0.61566 -2.70821 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199342 0.001934 20.159513 ( 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 -0.002598 0.001198 23.380584 ( 0.0000, 0.0000, 0.0000) 9 O 3.203683 0.001109 22.677887 ( 0.0000, 0.0000, 0.0000) 10 O 1.248187 1.553971 21.420677 ( 0.0000, 0.0000, 0.0000) 11 O 5.151805 1.556041 21.418638 ( 0.0000, 0.0000, 0.0000) 12 O 0.002442 0.001885 25.973070 ( 0.0000, 0.0000, 0.0000) 13 O 4.424730 1.639120 24.762237 ( 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 3.200435 3.108601 20.170048 ( 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 0.000307 3.143877 23.413099 ( 0.0000, 0.0000, 0.0000) 23 O 3.200830 3.105078 22.703304 ( 0.0000, 0.0000, 0.0000) 24 O 1.242985 4.664473 21.416334 ( 0.0000, 0.0000, 0.0000) 25 O 5.160725 4.665051 21.417898 ( 0.0000, 0.0000, 0.0000) 26 O 0.002626 3.082359 25.804827 ( 0.0000, 0.0000, 0.0000) 27 O 4.372881 4.666813 24.870700 ( 0.0000, 0.0000, 0.0000) 28 O 2.023768 4.666909 24.865294 ( 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 3.200442 6.219803 20.169845 ( 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 0.002075 6.186726 23.413233 ( 0.0000, 0.0000, 0.0000) 38 O 3.201384 6.225833 22.696059 ( 0.0000, 0.0000, 0.0000) 39 O 1.247995 7.775903 21.419667 ( 0.0000, 0.0000, 0.0000) 40 O 5.152871 7.773474 21.417270 ( 0.0000, 0.0000, 0.0000) 41 O 0.002846 6.246632 25.805753 ( 0.0000, 0.0000, 0.0000) 42 O 4.424867 7.690269 24.764230 ( 0.0000, 0.0000, 0.0000) 43 O 1.972756 7.690809 24.751889 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001555 0.001544 21.416479 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200525 1.529704 21.453734 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197830 0.002673 25.057365 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001207 1.495418 24.746415 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003340 3.107973 21.443001 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202210 4.665277 21.426508 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000436 4.665006 24.736094 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003925 6.220689 21.443159 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200996 7.800388 21.452968 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001222 7.834328 24.746355 ( 0.0000, 0.0000, 0.0000) 69 O 3.188208 0.001423 26.703972 ( 0.0000, 0.0000, 0.0000) 70 O 1.972413 1.638632 24.749804 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198013 6.285423 24.763306 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198133 3.047330 24.747565 ( 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 21:53:28 -1.88 +inf -531.900588 4 1 iter: 2 21:54:26 -1.52 -2.16 -586.606603 36 1 iter: 3 21:55:23 -1.81 -1.27 -531.388334 35 1 iter: 4 21:56:21 -2.40 -2.25 -531.131193 3 1 iter: 5 21:57:19 -3.21 -2.46 -530.958527 4 1 iter: 6 21:58:16 -3.54 -2.99 -530.946879 3 1 iter: 7 21:59:13 -3.91 -3.06 -530.932895 3 1 iter: 8 22:00:10 -3.62 -3.16 -530.939325 3 1 iter: 9 22:01:08 -4.12 -2.85 -530.928801 3 1 iter: 10 22:02:05 -4.10 -3.11 -530.919528 3 1 iter: 11 22:03:02 -4.32 -3.21 -530.928172 3 1 iter: 12 22:03:59 -4.47 -3.15 -530.920915 3 1 iter: 13 22:04:57 -4.48 -3.54 -530.926686 2 1 iter: 14 22:05:54 -4.76 -3.17 -530.924130 2 1 iter: 15 22:06:51 -5.00 -3.25 -530.920184 2 1 iter: 16 22:07:49 -5.21 -3.79 -530.920725 3 1 iter: 17 22:08:46 -5.51 -3.40 -530.919976 3 1 iter: 18 22:09:43 -5.63 -3.75 -530.918186 3 1 iter: 19 22:10:40 -6.14 -4.03 -530.919140 2 1 iter: 20 22:11:38 -6.23 -4.04 -530.919158 2 1 iter: 21 22:12:35 -6.13 -3.95 -530.918670 2 1 iter: 22 22:13:32 -6.37 -4.05 -530.918555 2 1 iter: 23 22:14:29 -6.56 -4.14 -530.918860 2 1 iter: 24 22:15:27 -6.43 -4.34 -530.918642 2 1 iter: 25 22:16:24 -6.47 -4.53 -530.918954 2 1 iter: 26 22:17:21 -6.80 -4.32 -530.918912 2 1 iter: 27 22:18:18 -7.34 -4.59 -530.918806 2 1 iter: 28 22:19:16 -7.55 -4.65 -530.918828 2 1 Converged after 28 iterations. Dipole moment: (-61.113048, -48.908463, -0.261463) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +418.534595 Potential: -580.114644 External: +0.000000 XC: -392.801477 Entropy (-ST): -1.681829 Local: +24.303613 -------------------------- Free energy: -531.759743 Extrapolated: -530.918828 Dipole-layer corrected work functions: 5.683218, 6.476475 eV Fermi level: -6.07985 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.19527 0.50686 0 332 -6.14872 0.44379 0 333 -6.02723 0.24760 0 334 -5.99923 0.20580 1 331 -6.16340 0.46501 1 332 -6.15135 0.44767 1 333 -6.07917 0.33221 1 334 -6.03060 0.25288 Gap: 0.070 eV Transition (v -> c): (s=0, k=0, n=332, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=333, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00054 0.00015 -0.33975 1 O -0.00033 -0.00126 0.50145 2 O -0.45149 0.00328 -0.66060 3 O 0.45118 0.00318 -0.66091 4 O -0.00495 -0.00084 0.34459 5 O 0.00714 0.00835 0.35589 6 O -0.02113 0.01511 -0.05120 7 O 0.02253 0.01644 -0.04532 8 O 0.01302 -0.00055 0.13591 9 O -0.00021 -0.00274 -0.49271 10 O -0.01232 0.07199 0.02352 11 O 0.00731 0.06778 0.02937 12 O 0.01191 0.00211 -0.30406 13 O 0.19814 -0.21329 0.17738 14 O 0.00022 -0.01106 -0.32199 15 O -0.00096 0.00094 0.44528 16 O -0.45491 -0.00027 -0.66383 17 O 0.45470 -0.00031 -0.66421 18 O 0.00368 0.04498 0.02473 19 O 0.01011 -0.00208 0.47868 20 O -0.02788 0.00026 -0.06107 21 O 0.02890 0.00038 -0.05563 22 O 0.00155 0.09297 0.00119 23 O 0.00509 0.01279 0.87339 24 O 0.09912 0.00266 0.03454 25 O -0.13798 0.00207 -0.00247 26 O 0.00676 0.13977 -0.08758 27 O 0.54967 -0.01663 0.22022 28 O -0.54482 -0.01828 0.26247 29 O 0.00014 0.01329 -0.32168 30 O -0.00094 -0.00019 0.44549 31 O -0.45163 -0.00296 -0.66035 32 O 0.45136 -0.00283 -0.66064 33 O 0.00281 -0.04253 0.02824 34 O 0.01128 0.00905 0.47663 35 O -0.02262 -0.01199 -0.04875 36 O 0.02387 -0.01343 -0.04310 37 O -0.00301 -0.11949 -0.00933 38 O -0.00697 -0.01500 0.90077 39 O -0.00975 -0.06015 0.02642 40 O 0.00096 -0.05760 0.03622 41 O 0.00524 -0.13461 -0.09401 42 O 0.21083 0.22456 0.16986 43 O -0.25505 0.24368 0.18513 44 O 0.00000 0.00009 1.41451 45 O -0.00009 0.00656 1.42291 46 O -0.00013 -0.00750 1.42235 47 Ru 0.00028 -0.00003 1.63996 48 Ru 0.00088 -0.02483 -2.38612 49 Ru 0.00113 0.00674 0.17878 50 Ru -0.00373 0.06022 -0.31775 51 Ru -0.00018 0.00291 0.11427 52 Ru -0.00281 0.23397 -0.11677 53 Ti 0.00230 -0.00345 0.51210 54 Ru -0.00776 0.21600 0.33424 55 Ru 0.00010 0.00014 1.64065 56 Ru 0.00094 0.00159 -2.36400 57 Ru 0.00367 0.02312 0.36656 58 Ru -0.00333 -0.00053 -0.25301 59 Ru -0.00598 0.07469 -0.00233 60 Ru -0.00978 0.00449 0.11354 61 Ru 0.00276 -0.00319 0.59214 62 Ru 0.00010 -0.00006 1.64039 63 Ru 0.00086 0.02332 -2.38483 64 Ru 0.00340 -0.02384 0.36072 65 Ru -0.00387 -0.06338 -0.31720 66 Ru -0.00749 -0.06842 -0.00166 67 Ru -0.00493 -0.25911 -0.10600 68 Ru -0.00228 -0.21042 0.33275 69 O 0.01190 -0.00008 0.14789 70 O -0.24285 -0.23678 0.18237 71 Ti 0.00877 -0.74278 -2.44744 72 Ti 0.00613 0.70843 -2.32649 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199280 0.001912 20.164270 ( 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 -0.002424 0.001226 23.382596 ( 0.0000, 0.0000, 0.0000) 9 O 3.203733 0.001041 22.667730 ( 0.0000, 0.0000, 0.0000) 10 O 1.248197 1.554886 21.420926 ( 0.0000, 0.0000, 0.0000) 11 O 5.151726 1.556920 21.418981 ( 0.0000, 0.0000, 0.0000) 12 O 0.002620 0.001925 25.970223 ( 0.0000, 0.0000, 0.0000) 13 O 4.425565 1.644181 24.766460 ( 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 3.200476 3.109100 20.170276 ( 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 0.000333 3.145363 23.413367 ( 0.0000, 0.0000, 0.0000) 23 O 3.200916 3.105312 22.717943 ( 0.0000, 0.0000, 0.0000) 24 O 1.244446 4.664529 21.416792 ( 0.0000, 0.0000, 0.0000) 25 O 5.158738 4.665101 21.417913 ( 0.0000, 0.0000, 0.0000) 26 O 0.002733 3.083808 25.805620 ( 0.0000, 0.0000, 0.0000) 27 O 4.371659 4.666598 24.877645 ( 0.0000, 0.0000, 0.0000) 28 O 2.024977 4.666620 24.872984 ( 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 3.200458 6.219329 20.170142 ( 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 0.002018 6.184943 23.413383 ( 0.0000, 0.0000, 0.0000) 38 O 3.201238 6.225422 22.710887 ( 0.0000, 0.0000, 0.0000) 39 O 1.248055 7.775144 21.419976 ( 0.0000, 0.0000, 0.0000) 40 O 5.152690 7.772734 21.417707 ( 0.0000, 0.0000, 0.0000) 41 O 0.002952 6.245219 25.806447 ( 0.0000, 0.0000, 0.0000) 42 O 4.425915 7.685356 24.768419 ( 0.0000, 0.0000, 0.0000) 43 O 1.971132 7.686311 24.756162 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001550 0.001570 21.418159 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200488 1.532069 21.452040 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197803 0.002648 25.064759 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001169 1.498650 24.748949 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003238 3.108867 21.442974 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202064 4.665351 21.426191 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000493 4.664926 24.739910 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003795 6.219904 21.443209 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200931 7.797724 21.451454 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001172 7.831137 24.748884 ( 0.0000, 0.0000, 0.0000) 69 O 3.188351 0.001368 26.709081 ( 0.0000, 0.0000, 0.0000) 70 O 1.970910 1.643163 24.754028 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198147 6.282068 24.723447 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198215 3.050507 24.709412 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:21:23 -1.88 +inf -532.812000 4 1 iter: 2 22:22:20 -1.26 -2.04 -630.170098 35 1 iter: 3 22:23:18 -1.60 -1.14 -532.116154 36 1 iter: 4 22:24:15 -2.22 -2.15 -531.195632 3 1 iter: 5 22:25:12 -2.75 -2.86 -531.185310 3 1 iter: 6 22:26:10 -3.35 -2.86 -531.177265 3 1 iter: 7 22:27:07 -3.77 -3.06 -531.161609 3 1 iter: 8 22:28:04 -3.67 -3.11 -531.197017 3 1 iter: 9 22:29:01 -4.34 -2.66 -531.196050 3 1 iter: 10 22:29:59 -4.60 -2.67 -531.187589 3 1 iter: 11 22:30:56 -4.37 -2.70 -531.151077 2 1 iter: 12 22:31:53 -3.93 -3.02 -531.140586 3 1 iter: 13 22:32:51 -4.35 -3.52 -531.143861 3 1 iter: 14 22:33:48 -4.56 -3.45 -531.142116 3 1 iter: 15 22:34:46 -4.85 -3.57 -531.141846 2 1 iter: 16 22:35:43 -5.08 -3.75 -531.141928 3 1 iter: 17 22:36:40 -5.36 -3.34 -531.141138 2 1 iter: 18 22:37:38 -5.61 -3.90 -531.141159 2 1 iter: 19 22:38:35 -5.89 -4.03 -531.141558 2 1 iter: 20 22:39:32 -6.16 -4.06 -531.141235 2 1 iter: 21 22:40:29 -6.41 -4.09 -531.141476 2 1 iter: 22 22:41:27 -6.12 -4.08 -531.140595 2 1 iter: 23 22:42:24 -6.36 -3.80 -531.141105 2 1 iter: 24 22:43:21 -6.84 -4.46 -531.140973 2 1 iter: 25 22:44:19 -7.13 -4.57 -531.141051 2 1 iter: 26 22:45:16 -7.27 -4.38 -531.141072 2 1 iter: 27 22:46:13 -7.22 -4.74 -531.141243 2 1 iter: 28 22:47:10 -7.60 -4.58 -531.141032 2 1 Converged after 28 iterations. Dipole moment: (-61.135890, -48.915144, -0.285430) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +420.084314 Potential: -581.522929 External: +0.000000 XC: -393.164003 Entropy (-ST): -1.684194 Local: +24.303683 -------------------------- Free energy: -531.983129 Extrapolated: -531.141032 Dipole-layer corrected work functions: 5.683000, 6.548971 eV Fermi level: -6.11599 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.22794 0.50260 0 332 -6.18653 0.44627 0 333 -6.06623 0.25207 0 334 -6.03762 0.20902 1 331 -6.20064 0.46656 1 332 -6.18808 0.44854 1 333 -6.11567 0.33280 1 334 -6.06826 0.25528 Gap: 0.071 eV Transition (v -> c): (s=0, k=0, n=332, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=333, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00054 0.00028 -0.34059 1 O -0.00029 -0.00113 0.50422 2 O -0.45157 0.00436 -0.66012 3 O 0.45128 0.00425 -0.66044 4 O 0.00123 -0.00149 0.29470 5 O 0.00686 0.00837 0.36360 6 O -0.02372 0.01399 -0.04456 7 O 0.02511 0.01538 -0.03879 8 O 0.01420 -0.00090 0.14489 9 O 0.00582 -0.00135 -0.46313 10 O -0.02460 0.07659 0.02636 11 O 0.01943 0.07006 0.03167 12 O 0.01559 0.00368 -0.31649 13 O 0.18454 -0.32213 0.13145 14 O 0.00023 -0.01187 -0.32342 15 O -0.00104 -0.00260 0.44908 16 O -0.45444 -0.00024 -0.66438 17 O 0.45423 -0.00027 -0.66477 18 O 0.00318 0.06396 0.00857 19 O 0.00999 0.00201 0.47951 20 O -0.02524 0.00029 -0.06090 21 O 0.02626 0.00039 -0.05530 22 O 0.00106 0.08921 0.00198 23 O 0.00208 0.03548 0.60322 24 O 0.09104 0.00281 0.03528 25 O -0.12773 0.00105 0.00533 26 O 0.00666 0.14342 -0.06669 27 O 0.58278 -0.01103 0.11977 28 O -0.58461 -0.01432 0.14434 29 O 0.00015 0.01411 -0.32312 30 O -0.00100 0.00320 0.44969 31 O -0.45169 -0.00407 -0.65991 32 O 0.45143 -0.00393 -0.66020 33 O 0.00267 -0.06220 0.00850 34 O 0.01114 0.00568 0.47814 35 O -0.02499 -0.01098 -0.04219 36 O 0.02622 -0.01246 -0.03669 37 O -0.00371 -0.11021 -0.00752 38 O 0.00897 -0.03091 0.70223 39 O -0.02248 -0.06393 0.02917 40 O 0.01398 -0.06057 0.03747 41 O 0.00502 -0.13451 -0.07473 42 O 0.18932 0.32700 0.12331 43 O -0.22304 0.34600 0.14871 44 O -0.00001 0.00004 1.41482 45 O -0.00010 0.00619 1.42469 46 O -0.00014 -0.00711 1.42422 47 Ru 0.00026 -0.00001 1.63978 48 Ru 0.00089 -0.02826 -2.38332 49 Ru 0.00097 0.00644 0.19209 50 Ru -0.00366 0.05548 -0.31351 51 Ru -0.00029 0.00289 0.12796 52 Ru -0.00262 0.18592 -0.13020 53 Ti 0.00162 -0.00303 0.47687 54 Ru -0.00973 0.22029 0.35298 55 Ru 0.00010 0.00056 1.64120 56 Ru 0.00096 0.00143 -2.36825 57 Ru 0.00397 0.03396 0.36052 58 Ru -0.00335 -0.00048 -0.25326 59 Ru -0.00686 0.08215 0.01119 60 Ru -0.01088 0.00171 0.06676 61 Ru 0.00222 -0.00240 0.60673 62 Ru 0.00010 -0.00049 1.64096 63 Ru 0.00086 0.02692 -2.38231 64 Ru 0.00368 -0.03420 0.35510 65 Ru -0.00379 -0.05888 -0.31296 66 Ru -0.00816 -0.07556 0.00911 67 Ru -0.00508 -0.20735 -0.12173 68 Ru -0.00340 -0.21387 0.35408 69 O 0.01276 -0.00032 0.14184 70 O -0.21721 -0.34034 0.15089 71 Ti 0.00330 -0.79137 -2.13697 72 Ti 0.00131 0.75152 -2.11620 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199310 0.001882 20.168747 ( 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 -0.002216 0.001253 23.384970 ( 0.0000, 0.0000, 0.0000) 9 O 3.203882 0.000988 22.656940 ( 0.0000, 0.0000, 0.0000) 10 O 1.248034 1.555974 21.421246 ( 0.0000, 0.0000, 0.0000) 11 O 5.151811 1.557935 21.419398 ( 0.0000, 0.0000, 0.0000) 12 O 0.002872 0.001991 25.966802 ( 0.0000, 0.0000, 0.0000) 13 O 4.426251 1.648363 24.770536 ( 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 3.200513 3.109923 20.170322 ( 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 0.000355 3.146988 23.413679 ( 0.0000, 0.0000, 0.0000) 23 O 3.200998 3.105932 22.730332 ( 0.0000, 0.0000, 0.0000) 24 O 1.245962 4.664595 21.417309 ( 0.0000, 0.0000, 0.0000) 25 O 5.156672 4.665142 21.418045 ( 0.0000, 0.0000, 0.0000) 26 O 0.002852 3.085508 25.806765 ( 0.0000, 0.0000, 0.0000) 27 O 4.370853 4.666459 24.883923 ( 0.0000, 0.0000, 0.0000) 28 O 2.025681 4.666373 24.879771 ( 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 3.200474 6.218522 20.170213 ( 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 0.001945 6.183077 23.413584 ( 0.0000, 0.0000, 0.0000) 38 O 3.201333 6.224709 22.724540 ( 0.0000, 0.0000, 0.0000) 39 O 1.247938 7.774240 21.420363 ( 0.0000, 0.0000, 0.0000) 40 O 5.152674 7.771863 21.418215 ( 0.0000, 0.0000, 0.0000) 41 O 0.003068 6.243608 25.807458 ( 0.0000, 0.0000, 0.0000) 42 O 4.426699 7.681238 24.772454 ( 0.0000, 0.0000, 0.0000) 43 O 1.969901 7.682673 24.760453 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001542 0.001600 21.420220 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200450 1.534041 21.449920 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197762 0.002619 25.072587 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001092 1.502342 24.752060 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.003110 3.109969 21.443135 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201884 4.665386 21.425158 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000547 4.664850 24.744452 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003640 6.218930 21.443414 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200855 7.795484 21.449495 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001096 7.827500 24.752031 ( 0.0000, 0.0000, 0.0000) 69 O 3.188539 0.001304 26.714556 ( 0.0000, 0.0000, 0.0000) 70 O 1.969707 1.646824 24.758344 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198215 6.277855 24.683670 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198233 3.054511 24.669876 ( 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 22:49:16 -1.87 +inf -532.977793 4 1 iter: 2 22:50:13 -1.27 -2.04 -628.009934 37 1 iter: 3 22:51:11 -1.59 -1.15 -532.126758 36 1 iter: 4 22:52:08 -2.24 -2.19 -531.395937 3 1 iter: 5 22:53:06 -2.77 -2.80 -531.379804 3 1 iter: 6 22:54:03 -3.28 -2.82 -531.374065 3 1 iter: 7 22:55:00 -3.83 -3.02 -531.355196 3 1 iter: 8 22:55:58 -3.67 -3.18 -531.375438 3 1 iter: 9 22:56:55 -4.32 -2.72 -531.366330 3 1 iter: 10 22:57:53 -4.36 -2.77 -531.344978 3 1 iter: 11 22:58:50 -4.02 -3.21 -531.341232 3 1 iter: 12 22:59:47 -3.96 -3.37 -531.339115 3 1 iter: 13 23:00:44 -4.38 -3.43 -531.338190 3 1 iter: 14 23:01:42 -4.53 -3.42 -531.340744 3 1 iter: 15 23:02:39 -4.77 -3.44 -531.341300 3 1 iter: 16 23:03:37 -4.79 -3.08 -531.338267 3 1 iter: 17 23:04:34 -5.18 -3.49 -531.336975 2 1 iter: 18 23:05:31 -5.46 -3.76 -531.335778 2 1 iter: 19 23:06:29 -5.78 -3.97 -531.336035 2 1 iter: 20 23:07:26 -6.13 -3.87 -531.336377 2 1 iter: 21 23:08:24 -6.27 -4.02 -531.335606 2 1 iter: 22 23:09:21 -6.49 -4.01 -531.336215 2 1 iter: 23 23:10:19 -6.63 -4.12 -531.336166 2 1 iter: 24 23:11:16 -6.61 -4.30 -531.335861 2 1 iter: 25 23:12:13 -6.68 -4.26 -531.336058 2 1 iter: 26 23:13:11 -6.94 -4.27 -531.336177 2 1 iter: 27 23:14:08 -7.06 -4.41 -531.335920 2 1 iter: 28 23:15:05 -6.98 -4.58 -531.336171 2 1 iter: 29 23:16:03 -7.06 -4.57 -531.336123 2 1 iter: 30 23:17:00 -7.35 -4.73 -531.335948 2 1 iter: 31 23:17:58 -7.73 -4.63 -531.336051 2 1 Converged after 31 iterations. Dipole moment: (-61.160738, -48.922847, -0.309000) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +422.112982 Potential: -583.307571 External: +0.000000 XC: -393.597939 Entropy (-ST): -1.687124 Local: +24.300039 -------------------------- Free energy: -532.179614 Extrapolated: -531.336051 Dipole-layer corrected work functions: 5.682279, 6.619759 eV Fermi level: -6.15102 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.25982 0.49868 0 332 -6.22325 0.44874 0 333 -6.10582 0.25926 0 334 -6.07418 0.21123 1 331 -6.23699 0.46840 1 332 -6.22330 0.44882 1 333 -6.15144 0.33403 1 334 -6.10525 0.25836 No gap Forces in eV/Ang: 0 O 0.00054 0.00043 -0.34024 1 O -0.00034 -0.00090 0.51127 2 O -0.45082 0.00525 -0.65984 3 O 0.45054 0.00514 -0.66017 4 O 0.00570 0.00039 0.25745 5 O 0.00656 0.00839 0.37266 6 O -0.02573 0.01336 -0.03838 7 O 0.02709 0.01475 -0.03267 8 O 0.01513 -0.00127 0.15115 9 O -0.02638 0.00109 -0.39194 10 O -0.03541 0.08052 0.03024 11 O 0.03024 0.07171 0.03519 12 O 0.01682 0.00392 -0.33270 13 O 0.19319 -0.41164 0.08638 14 O 0.00023 -0.01269 -0.32386 15 O -0.00115 -0.00556 0.45449 16 O -0.45314 -0.00020 -0.66494 17 O 0.45293 -0.00023 -0.66534 18 O 0.00199 0.08118 -0.00349 19 O 0.00977 0.00677 0.48224 20 O -0.02263 0.00034 -0.06146 21 O 0.02361 0.00041 -0.05569 22 O 0.00071 0.08473 0.00444 23 O 0.00192 0.03737 0.27754 24 O 0.08282 0.00315 0.03563 25 O -0.11283 0.00029 0.01305 26 O 0.00684 0.14762 -0.04311 27 O 0.59063 -0.00241 0.06606 28 O -0.59531 -0.00773 0.06660 29 O 0.00016 0.01491 -0.32355 30 O -0.00110 0.00587 0.45560 31 O -0.45092 -0.00500 -0.65967 32 O 0.45068 -0.00487 -0.65998 33 O 0.00214 -0.07982 -0.00703 34 O 0.01089 0.00168 0.48131 35 O -0.02672 -0.01049 -0.03620 36 O 0.02793 -0.01193 -0.03075 37 O -0.00416 -0.09850 -0.00123 38 O 0.00447 -0.05081 0.41297 39 O -0.03414 -0.06781 0.03263 40 O 0.02581 -0.06355 0.03945 41 O 0.00590 -0.13500 -0.05230 42 O 0.19439 0.41059 0.08198 43 O -0.20428 0.41791 0.11810 44 O -0.00003 0.00001 1.41439 45 O -0.00014 0.00545 1.42452 46 O -0.00017 -0.00635 1.42414 47 Ru 0.00024 0.00000 1.63862 48 Ru 0.00093 -0.03073 -2.37683 49 Ru 0.00111 0.00594 0.19785 50 Ru -0.00358 0.05060 -0.30894 51 Ru -0.00020 0.00265 0.14307 52 Ru -0.00241 0.11117 -0.15982 53 Ti 0.00163 -0.00283 0.44238 54 Ru -0.01043 0.22064 0.36454 55 Ru 0.00010 0.00080 1.64070 56 Ru 0.00104 0.00125 -2.36723 57 Ru 0.00432 0.04348 0.34858 58 Ru -0.00331 -0.00049 -0.25374 59 Ru -0.00738 0.08505 0.02627 60 Ru -0.01121 0.00604 -0.01352 61 Ru 0.00063 -0.00129 0.60569 62 Ru 0.00010 -0.00074 1.64047 63 Ru 0.00089 0.02961 -2.37620 64 Ru 0.00400 -0.04288 0.34371 65 Ru -0.00370 -0.05421 -0.30848 66 Ru -0.00878 -0.07791 0.02260 67 Ru -0.00437 -0.13445 -0.14555 68 Ru -0.00369 -0.21373 0.36691 69 O 0.01487 -0.00119 0.15790 70 O -0.20191 -0.41608 0.12277 71 Ti 0.00145 -0.72227 -1.81737 72 Ti 0.00006 0.69345 -1.63571 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.199417 0.001884 20.173214 ( 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 -0.001967 0.001277 23.387757 ( 0.0000, 0.0000, 0.0000) 9 O 3.203516 0.000974 22.646137 ( 0.0000, 0.0000, 0.0000) 10 O 1.247676 1.557280 21.421677 ( 0.0000, 0.0000, 0.0000) 11 O 5.152081 1.559121 21.419935 ( 0.0000, 0.0000, 0.0000) 12 O 0.003171 0.002067 25.962483 ( 0.0000, 0.0000, 0.0000) 13 O 4.427328 1.651236 24.774393 ( 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 3.200537 3.111120 20.170234 ( 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 0.000375 3.148777 23.414054 ( 0.0000, 0.0000, 0.0000) 23 O 3.201127 3.106656 22.739252 ( 0.0000, 0.0000, 0.0000) 24 O 1.247562 4.664675 21.417900 ( 0.0000, 0.0000, 0.0000) 25 O 5.154554 4.665177 21.418306 ( 0.0000, 0.0000, 0.0000) 26 O 0.002989 3.087578 25.808225 ( 0.0000, 0.0000, 0.0000) 27 O 4.370818 4.666448 24.889999 ( 0.0000, 0.0000, 0.0000) 28 O 2.025577 4.666217 24.885981 ( 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 3.200484 6.217339 20.170099 ( 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 0.001855 6.181128 23.413899 ( 0.0000, 0.0000, 0.0000) 38 O 3.201387 6.223593 22.735425 ( 0.0000, 0.0000, 0.0000) 39 O 1.247619 7.773145 21.420863 ( 0.0000, 0.0000, 0.0000) 40 O 5.152844 7.770818 21.418833 ( 0.0000, 0.0000, 0.0000) 41 O 0.003215 6.241694 25.808750 ( 0.0000, 0.0000, 0.0000) 42 O 4.427819 7.678337 24.776318 ( 0.0000, 0.0000, 0.0000) 43 O 1.968686 7.680129 24.764803 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001533 0.001631 21.422778 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200409 1.535233 21.447017 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197719 0.002583 25.081031 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000986 1.506554 24.755948 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002958 3.111272 21.443543 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201674 4.665492 21.422891 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000580 4.664786 24.750016 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003457 6.217779 21.443843 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200780 7.793956 21.446858 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001004 7.823359 24.755979 ( 0.0000, 0.0000, 0.0000) 69 O 3.188804 0.001222 26.720705 ( 0.0000, 0.0000, 0.0000) 70 O 1.968471 1.649341 24.762767 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198266 6.273832 24.643872 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198234 3.058539 24.632806 ( 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 23:20:04 -1.88 +inf -532.054670 4 1 iter: 2 23:21:01 -1.74 -2.27 -563.527483 36 1 iter: 3 23:21:59 -2.06 -1.44 -532.290913 35 1 iter: 4 23:22:57 -2.53 -2.09 -531.516682 4 1 iter: 5 23:23:54 -3.29 -2.82 -531.485943 3 1 iter: 6 23:24:51 -3.67 -3.09 -531.486225 3 1 iter: 7 23:25:49 -4.19 -3.16 -531.479809 3 1 iter: 8 23:26:46 -4.16 -3.15 -531.482042 3 1 iter: 9 23:27:43 -4.41 -3.02 -531.476367 2 1 iter: 10 23:28:41 -4.59 -3.38 -531.476517 3 1 iter: 11 23:29:38 -4.84 -3.56 -531.477298 2 1 iter: 12 23:30:35 -5.00 -3.27 -531.475784 3 1 iter: 13 23:31:32 -5.01 -3.43 -531.479917 3 1 iter: 14 23:32:30 -5.57 -3.41 -531.477543 2 1 iter: 15 23:33:27 -5.60 -3.56 -531.476876 2 1 iter: 16 23:34:24 -5.70 -3.77 -531.476648 2 1 iter: 17 23:35:21 -5.83 -3.86 -531.475896 2 1 iter: 18 23:36:19 -6.32 -3.99 -531.475629 2 1 iter: 19 23:37:16 -6.66 -4.15 -531.476265 2 1 iter: 20 23:38:13 -6.48 -4.16 -531.475906 2 1 iter: 21 23:39:11 -6.52 -4.35 -531.475927 2 1 iter: 22 23:40:08 -6.74 -4.31 -531.476132 2 1 iter: 23 23:41:05 -7.11 -4.43 -531.476057 2 1 iter: 24 23:42:02 -7.42 -4.61 -531.475973 2 1 Converged after 24 iterations. Dipole moment: (-61.188661, -48.934331, -0.329084) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +424.533854 Potential: -585.379341 External: +0.000000 XC: -394.079762 Entropy (-ST): -1.691341 Local: +24.294947 -------------------------- Free energy: -532.321644 Extrapolated: -531.475973 Dipole-layer corrected work functions: 5.682628, 6.681041 eV Fermi level: -6.18183 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.28846 0.49592 0 332 -6.25482 0.44985 0 333 -6.14259 0.26875 0 334 -6.10560 0.21210 1 331 -6.26882 0.46981 1 332 -6.25390 0.44850 1 333 -6.18247 0.33440 1 334 -6.13784 0.26117 No gap Forces in eV/Ang: 0 O 0.00053 0.00065 -0.34004 1 O -0.00043 -0.00051 0.52043 2 O -0.45049 0.00581 -0.66006 3 O 0.45023 0.00571 -0.66039 4 O 0.01047 0.00056 0.22225 5 O 0.00624 0.00839 0.38434 6 O -0.02830 0.01268 -0.03251 7 O 0.02965 0.01398 -0.02680 8 O 0.01538 -0.00017 0.16043 9 O -0.02565 0.00359 -0.36289 10 O -0.04509 0.08351 0.03192 11 O 0.03910 0.07211 0.03757 12 O 0.00864 0.00014 -0.34250 13 O 0.18487 -0.45942 0.05517 14 O 0.00023 -0.01361 -0.32420 15 O -0.00121 -0.00799 0.45931 16 O -0.45220 -0.00014 -0.66588 17 O 0.45199 -0.00016 -0.66628 18 O 0.00029 0.09525 -0.01206 19 O 0.00943 0.01247 0.48620 20 O -0.02144 0.00042 -0.06316 21 O 0.02244 0.00047 -0.05719 22 O 0.00043 0.08295 0.00938 23 O -0.00047 0.04034 -0.04649 24 O 0.07502 0.00405 0.03382 25 O -0.09523 0.00097 0.01750 26 O 0.00760 0.15031 -0.00441 27 O 0.55910 0.00059 0.04368 28 O -0.56216 -0.00208 0.03194 29 O 0.00016 0.01574 -0.32386 30 O -0.00116 0.00781 0.46082 31 O -0.45053 -0.00562 -0.65996 32 O 0.45031 -0.00550 -0.66027 33 O 0.00111 -0.09189 -0.01889 34 O 0.01052 -0.00317 0.48585 35 O -0.02895 -0.00995 -0.03063 36 O 0.03015 -0.01129 -0.02519 37 O -0.00435 -0.08902 0.00842 38 O 0.00217 -0.03542 0.07838 39 O -0.04372 -0.07282 0.03469 40 O 0.03432 -0.06694 0.04100 41 O 0.00766 -0.13654 -0.01366 42 O 0.18901 0.46595 0.05342 43 O -0.17805 0.46156 0.08891 44 O -0.00006 -0.00003 1.41164 45 O -0.00016 0.00412 1.42175 46 O -0.00019 -0.00502 1.42147 47 Ru 0.00022 0.00004 1.63766 48 Ru 0.00097 -0.03270 -2.37595 49 Ru 0.00144 0.00505 0.19959 50 Ru -0.00349 0.04540 -0.30412 51 Ru 0.00052 0.00213 0.15498 52 Ru -0.00252 0.05020 -0.18411 53 Ti 0.00210 -0.00422 0.38098 54 Ru -0.00932 0.21032 0.33293 55 Ru 0.00010 0.00057 1.64022 56 Ru 0.00108 0.00095 -2.36959 57 Ru 0.00452 0.05182 0.33011 58 Ru -0.00325 -0.00058 -0.25509 59 Ru -0.00703 0.08345 0.04345 60 Ru -0.01093 0.00069 -0.10314 61 Ru -0.00120 0.00084 0.56103 62 Ru 0.00010 -0.00054 1.64002 63 Ru 0.00092 0.03191 -2.37589 64 Ru 0.00420 -0.05001 0.32540 65 Ru -0.00360 -0.04909 -0.30373 66 Ru -0.00837 -0.07544 0.03814 67 Ru -0.00439 -0.06670 -0.17187 68 Ru -0.00246 -0.20389 0.33782 69 O 0.01178 0.00066 0.18643 70 O -0.17528 -0.45516 0.09583 71 Ti -0.00111 -0.75857 -1.21882 72 Ti -0.00272 0.76946 -1.08344 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.199655 0.001901 20.178234 ( 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 -0.001643 0.001327 23.391515 ( 0.0000, 0.0000, 0.0000) 9 O 3.203023 0.001013 22.633389 ( 0.0000, 0.0000, 0.0000) 10 O 1.247017 1.559039 21.422279 ( 0.0000, 0.0000, 0.0000) 11 O 5.152610 1.560673 21.420689 ( 0.0000, 0.0000, 0.0000) 12 O 0.003388 0.002087 25.956368 ( 0.0000, 0.0000, 0.0000) 13 O 4.428778 1.653063 24.778606 ( 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 3.200535 3.112927 20.170026 ( 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 0.000396 3.151074 23.414597 ( 0.0000, 0.0000, 0.0000) 23 O 3.201276 3.107648 22.744370 ( 0.0000, 0.0000, 0.0000) 24 O 1.249488 4.664794 21.418625 ( 0.0000, 0.0000, 0.0000) 25 O 5.152149 4.665234 21.418711 ( 0.0000, 0.0000, 0.0000) 26 O 0.003181 3.090451 25.810443 ( 0.0000, 0.0000, 0.0000) 27 O 4.371685 4.666509 24.896948 ( 0.0000, 0.0000, 0.0000) 28 O 2.024594 4.666151 24.892770 ( 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 3.200479 6.215590 20.169793 ( 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 0.001738 6.178774 23.414460 ( 0.0000, 0.0000, 0.0000) 38 O 3.201416 6.222475 22.742846 ( 0.0000, 0.0000, 0.0000) 39 O 1.247007 7.771619 21.421560 ( 0.0000, 0.0000, 0.0000) 40 O 5.153237 7.769390 21.419677 ( 0.0000, 0.0000, 0.0000) 41 O 0.003439 6.239042 25.810757 ( 0.0000, 0.0000, 0.0000) 42 O 4.429361 7.676619 24.780585 ( 0.0000, 0.0000, 0.0000) 43 O 1.967472 7.678626 24.769734 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001535 0.001663 21.426271 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200352 1.535844 21.442733 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197681 0.002500 25.091003 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000854 1.511827 24.760737 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002772 3.112937 21.444374 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201407 4.665521 21.418563 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000582 4.664753 24.757207 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003231 6.216328 21.444664 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200682 7.793036 21.442875 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000907 7.818174 24.760891 ( 0.0000, 0.0000, 0.0000) 69 O 3.189114 0.001158 26.728497 ( 0.0000, 0.0000, 0.0000) 70 O 1.967241 1.650914 24.767842 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198287 6.267306 24.604408 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198184 3.065835 24.596037 ( 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 23:44:09 -1.83 +inf -532.744099 4 1 iter: 2 23:45:06 -1.42 -2.11 -601.043348 33 1 iter: 3 23:46:03 -1.68 -1.25 -531.886683 35 1 iter: 4 23:47:01 -2.33 -2.35 -531.724146 3 1 iter: 5 23:47:58 -3.06 -2.52 -531.597182 4 1 iter: 6 23:48:56 -3.44 -2.97 -531.593035 3 1 iter: 7 23:49:53 -3.88 -3.12 -531.583755 3 1 iter: 8 23:50:50 -3.77 -3.16 -531.586171 3 1 iter: 9 23:51:48 -4.04 -2.89 -531.579479 3 1 iter: 10 23:52:45 -4.07 -3.32 -531.583181 3 1 iter: 11 23:53:42 -4.50 -3.10 -531.578239 3 1 iter: 12 23:54:39 -4.66 -3.31 -531.575543 3 1 iter: 13 23:55:36 -4.69 -3.49 -531.580422 2 1 iter: 14 23:56:34 -4.93 -3.29 -531.577565 2 1 iter: 15 23:57:31 -5.12 -3.40 -531.575323 2 1 iter: 16 23:58:28 -5.32 -3.85 -531.576326 2 1 iter: 17 23:59:25 -5.38 -3.57 -531.574469 3 1 iter: 18 00:00:23 -5.63 -3.87 -531.573541 3 1 iter: 19 00:01:20 -6.23 -3.77 -531.574657 3 1 iter: 20 00:02:17 -6.32 -4.06 -531.574325 2 1 iter: 21 00:03:15 -6.50 -4.17 -531.574373 2 1 iter: 22 00:04:12 -6.61 -4.15 -531.574747 2 1 iter: 23 00:05:09 -6.88 -4.17 -531.574759 2 1 iter: 24 00:06:06 -7.08 -4.31 -531.574321 2 1 iter: 25 00:07:04 -6.75 -4.39 -531.574963 2 1 iter: 26 00:08:01 -6.81 -4.42 -531.574942 2 1 iter: 27 00:08:58 -6.98 -4.19 -531.574840 2 1 iter: 28 00:09:55 -7.48 -4.45 -531.574788 2 1 Converged after 28 iterations. Dipole moment: (-61.218053, -48.947375, -0.347664) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +427.273847 Potential: -587.659552 External: +0.000000 XC: -394.619285 Entropy (-ST): -1.696530 Local: +24.278467 -------------------------- Free energy: -532.423053 Extrapolated: -531.574788 Dipole-layer corrected work functions: 5.681646, 6.736429 eV Fermi level: -6.20904 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.31388 0.49365 0 332 -6.28305 0.45135 0 333 -6.17768 0.28150 0 334 -6.13338 0.21293 1 331 -6.29748 0.47183 1 332 -6.27990 0.44674 1 333 -6.21051 0.33579 1 334 -6.16699 0.26426 No gap Forces in eV/Ang: 0 O 0.00052 0.00086 -0.33967 1 O -0.00061 -0.00020 0.52632 2 O -0.45014 0.00666 -0.65938 3 O 0.44990 0.00658 -0.65971 4 O 0.00605 -0.00551 0.13947 5 O 0.00590 0.00833 0.40724 6 O -0.03047 0.01231 -0.02476 7 O 0.03180 0.01340 -0.01899 8 O 0.01254 0.00121 0.17844 9 O -0.01053 0.00085 -0.29821 10 O -0.05361 0.07514 0.03112 11 O 0.04701 0.06213 0.03772 12 O -0.00652 -0.00347 -0.28728 13 O 0.13763 -0.46565 -0.00275 14 O 0.00025 -0.01421 -0.32530 15 O -0.00126 -0.00930 0.46050 16 O -0.45133 -0.00006 -0.66572 17 O 0.45111 -0.00009 -0.66612 18 O -0.00240 0.08894 -0.04083 19 O 0.00895 0.01901 0.49420 20 O -0.01953 0.00050 -0.06370 21 O 0.02057 0.00053 -0.05757 22 O 0.00024 0.07821 0.01104 23 O -0.00855 0.05273 -0.46117 24 O 0.05548 0.00483 0.02397 25 O -0.06392 0.00244 0.01515 26 O 0.01052 0.14985 0.06570 27 O 0.49867 0.00135 -0.03817 28 O -0.49248 0.00173 -0.04187 29 O 0.00018 0.01630 -0.32498 30 O -0.00120 0.00870 0.46216 31 O -0.45012 -0.00655 -0.65933 32 O 0.44991 -0.00645 -0.65965 33 O -0.00095 -0.08315 -0.04989 34 O 0.01003 -0.00872 0.49435 35 O -0.03077 -0.00968 -0.02332 36 O 0.03196 -0.01082 -0.01781 37 O -0.00392 -0.07542 0.01458 38 O -0.00814 -0.04077 -0.37167 39 O -0.05221 -0.07001 0.03307 40 O 0.04266 -0.06137 0.03998 41 O 0.01086 -0.13296 0.05795 42 O 0.14228 0.48323 -0.00180 43 O -0.12867 0.47270 0.01827 44 O -0.00010 -0.00008 1.41605 45 O -0.00019 0.00358 1.42584 46 O -0.00021 -0.00446 1.42568 47 Ru 0.00019 0.00005 1.63704 48 Ru 0.00102 -0.03338 -2.36967 49 Ru 0.00215 0.00426 0.19809 50 Ru -0.00340 0.03981 -0.29712 51 Ru 0.00086 0.00199 0.16611 52 Ru -0.00244 -0.00789 -0.21389 53 Ti 0.00347 0.00209 0.32618 54 Ru -0.00652 0.20559 0.29435 55 Ru 0.00010 0.00124 1.64026 56 Ru 0.00112 0.00067 -2.36694 57 Ru 0.00465 0.06136 0.30755 58 Ru -0.00317 -0.00074 -0.25518 59 Ru -0.00631 0.08032 0.06024 60 Ru -0.00983 -0.00267 -0.20605 61 Ru -0.00321 0.00256 0.49161 62 Ru 0.00010 -0.00120 1.64010 63 Ru 0.00096 0.03288 -2.37020 64 Ru 0.00435 -0.05806 0.30303 65 Ru -0.00351 -0.04362 -0.29685 66 Ru -0.00769 -0.07170 0.05460 67 Ru -0.00436 0.00089 -0.20611 68 Ru 0.00019 -0.19727 0.29868 69 O 0.00687 0.00304 0.20385 70 O -0.12201 -0.46016 0.02311 71 Ti -0.00074 -0.71022 -0.63987 72 Ti -0.00155 0.64363 -0.49191 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.199885 0.001804 20.183195 ( 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 -0.001270 0.001417 23.396965 ( 0.0000, 0.0000, 0.0000) 9 O 3.202652 0.001024 22.618611 ( 0.0000, 0.0000, 0.0000) 10 O 1.245900 1.561266 21.423100 ( 0.0000, 0.0000, 0.0000) 11 O 5.153535 1.562578 21.421735 ( 0.0000, 0.0000, 0.0000) 12 O 0.003330 0.002023 25.948787 ( 0.0000, 0.0000, 0.0000) 13 O 4.430297 1.653301 24.782635 ( 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 3.200473 3.115244 20.169218 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.000421 3.154066 23.415300 ( 0.0000, 0.0000, 0.0000) 23 O 3.201351 3.109240 22.741713 ( 0.0000, 0.0000, 0.0000) 24 O 1.251665 4.664971 21.419392 ( 0.0000, 0.0000, 0.0000) 25 O 5.149588 4.665341 21.419185 ( 0.0000, 0.0000, 0.0000) 26 O 0.003502 3.094522 25.814326 ( 0.0000, 0.0000, 0.0000) 27 O 4.374191 4.666621 24.903629 ( 0.0000, 0.0000, 0.0000) 28 O 2.022194 4.666185 24.899269 ( 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 3.200432 6.213409 20.168798 ( 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 0.001594 6.175887 23.415289 ( 0.0000, 0.0000, 0.0000) 38 O 3.201245 6.220923 22.742449 ( 0.0000, 0.0000, 0.0000) 39 O 1.245952 7.769585 21.422488 ( 0.0000, 0.0000, 0.0000) 40 O 5.153989 7.767553 21.420823 ( 0.0000, 0.0000, 0.0000) 41 O 0.003808 6.235335 25.814395 ( 0.0000, 0.0000, 0.0000) 42 O 4.430992 7.676781 24.784738 ( 0.0000, 0.0000, 0.0000) 43 O 1.966414 7.678906 24.774493 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001544 0.001707 21.431199 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200276 1.535740 21.436248 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197678 0.002506 25.103354 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000712 1.518818 24.766963 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002542 3.115150 21.445854 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201072 4.665474 21.411005 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000533 4.664761 24.766780 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002948 6.214414 21.446106 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200549 7.792926 21.436684 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000838 7.811349 24.767268 ( 0.0000, 0.0000, 0.0000) 69 O 3.189451 0.001143 26.738436 ( 0.0000, 0.0000, 0.0000) 70 O 1.966252 1.650896 24.772757 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198324 6.257800 24.565554 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198144 3.074797 24.560990 ( 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 00:12:01 -1.79 +inf -531.686532 3 1 iter: 2 00:12:59 -2.59 -2.71 -531.774926 4 1 iter: 3 00:13:57 -3.03 -2.48 -532.035754 4 1 iter: 4 00:14:54 -3.64 -2.31 -531.670360 3 1 iter: 5 00:15:51 -3.88 -2.86 -531.639301 3 1 iter: 6 00:16:49 -3.92 -3.11 -531.637836 3 1 iter: 7 00:17:46 -4.37 -2.95 -531.632213 2 1 iter: 8 00:18:43 -4.59 -3.20 -531.633799 3 1 iter: 9 00:19:40 -4.70 -3.12 -531.630746 3 1 iter: 10 00:20:38 -4.76 -3.34 -531.635999 3 1 iter: 11 00:21:35 -5.00 -3.58 -531.637373 3 1 iter: 12 00:22:32 -5.31 -3.33 -531.631829 2 1 iter: 13 00:23:30 -5.41 -3.52 -531.633300 2 1 iter: 14 00:24:27 -5.50 -3.92 -531.633300 2 1 iter: 15 00:25:24 -5.88 -3.94 -531.632539 2 1 iter: 16 00:26:22 -6.31 -4.10 -531.632698 2 1 iter: 17 00:27:19 -6.35 -4.15 -531.633320 2 1 iter: 18 00:28:16 -6.34 -3.83 -531.632350 2 1 iter: 19 00:29:13 -6.43 -4.21 -531.632460 2 1 iter: 20 00:30:11 -6.59 -4.43 -531.632665 2 1 iter: 21 00:31:08 -6.74 -4.26 -531.632064 2 1 iter: 22 00:32:05 -6.87 -4.50 -531.632264 2 1 iter: 23 00:33:02 -7.49 -4.57 -531.632293 2 1 Converged after 23 iterations. Dipole moment: (-61.245931, -48.955563, -0.360980) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +430.038137 Potential: -589.925118 External: +0.000000 XC: -395.159014 Entropy (-ST): -1.703433 Local: +24.265417 -------------------------- Free energy: -532.484010 Extrapolated: -531.632293 Dipole-layer corrected work functions: 5.681844, 6.777027 eV Fermi level: -6.22944 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.33022 0.48840 0 332 -6.30271 0.45028 0 333 -6.20778 0.29738 0 334 -6.15329 0.21222 1 331 -6.31869 0.47294 1 332 -6.29755 0.44267 1 333 -6.23099 0.33593 1 334 -6.18875 0.26644 No gap Forces in eV/Ang: 0 O 0.00048 0.00108 -0.33805 1 O -0.00079 0.00004 0.53404 2 O -0.45071 0.00735 -0.65871 3 O 0.45047 0.00730 -0.65904 4 O -0.00371 -0.01226 0.00679 5 O 0.00553 0.00825 0.43622 6 O -0.03311 0.01165 -0.01811 7 O 0.03440 0.01250 -0.01235 8 O 0.00555 0.00364 0.21626 9 O -0.01293 0.00027 -0.17533 10 O -0.05881 0.06178 0.02916 11 O 0.05235 0.04848 0.03700 12 O -0.01909 -0.00004 -0.21060 13 O 0.05965 -0.40910 -0.03800 14 O 0.00025 -0.01477 -0.32562 15 O -0.00128 -0.00985 0.46051 16 O -0.45130 0.00000 -0.66561 17 O 0.45108 -0.00002 -0.66601 18 O -0.00637 0.07258 -0.08383 19 O 0.00828 0.02747 0.50675 20 O -0.01872 0.00059 -0.06622 21 O 0.01977 0.00062 -0.06000 22 O 0.00021 0.07189 0.01916 23 O -0.00495 0.06044 -0.80860 24 O 0.03221 0.00602 0.00429 25 O -0.03716 0.00440 0.00455 26 O 0.01061 0.15317 0.15817 27 O 0.38667 -0.00112 -0.14890 28 O -0.37218 -0.00034 -0.12733 29 O 0.00019 0.01686 -0.32538 30 O -0.00124 0.00896 0.46162 31 O -0.45063 -0.00732 -0.65873 32 O 0.45043 -0.00724 -0.65904 33 O -0.00521 -0.06424 -0.09171 34 O 0.00934 -0.01593 0.50709 35 O -0.03308 -0.00916 -0.01738 36 O 0.03423 -0.01008 -0.01185 37 O -0.00349 -0.06076 0.02317 38 O -0.00605 -0.05315 -0.76272 39 O -0.05772 -0.06366 0.02968 40 O 0.04864 -0.05219 0.03842 41 O 0.01592 -0.13327 0.15121 42 O 0.05876 0.43395 -0.03773 43 O -0.05639 0.42190 -0.03502 44 O -0.00013 -0.00015 1.41363 45 O -0.00022 0.00274 1.42364 46 O -0.00024 -0.00358 1.42363 47 Ru 0.00015 0.00005 1.63873 48 Ru 0.00106 -0.03367 -2.36717 49 Ru 0.00287 0.00316 0.18384 50 Ru -0.00325 0.03280 -0.28909 51 Ru 0.00100 0.00134 0.17377 52 Ru -0.00277 -0.05055 -0.22729 53 Ti 0.00463 -0.00091 0.27270 54 Ru -0.00175 0.16746 0.20620 55 Ru 0.00009 0.00187 1.64254 56 Ru 0.00117 0.00035 -2.36728 57 Ru 0.00463 0.07046 0.27086 58 Ru -0.00301 -0.00096 -0.25710 59 Ru -0.00435 0.06210 0.07586 60 Ru -0.00753 -0.00824 -0.29125 61 Ru -0.00313 0.00504 0.36026 62 Ru 0.00010 -0.00181 1.64245 63 Ru 0.00099 0.03350 -2.36815 64 Ru 0.00444 -0.06544 0.26640 65 Ru -0.00335 -0.03672 -0.28888 66 Ru -0.00563 -0.05496 0.07090 67 Ru -0.00461 0.05654 -0.23001 68 Ru 0.00352 -0.16134 0.20875 69 O 0.01693 0.00520 0.28799 70 O -0.04880 -0.40471 -0.03233 71 Ti 0.00053 -0.45701 0.16718 72 Ti -0.00029 0.42132 0.25124 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.199914 0.001561 20.185304 ( 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 -0.001035 0.001549 23.403289 ( 0.0000, 0.0000, 0.0000) 9 O 3.202236 0.001035 22.607896 ( 0.0000, 0.0000, 0.0000) 10 O 1.244539 1.563289 21.423934 ( 0.0000, 0.0000, 0.0000) 11 O 5.154701 1.564247 21.422824 ( 0.0000, 0.0000, 0.0000) 12 O 0.002941 0.001999 25.942052 ( 0.0000, 0.0000, 0.0000) 13 O 4.431095 1.650803 24.784992 ( 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 3.200324 3.117323 20.167520 ( 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 0.000443 3.156898 23.416069 ( 0.0000, 0.0000, 0.0000) 23 O 3.201484 3.111028 22.729157 ( 0.0000, 0.0000, 0.0000) 24 O 1.253314 4.665170 21.419756 ( 0.0000, 0.0000, 0.0000) 25 O 5.147670 4.665487 21.419426 ( 0.0000, 0.0000, 0.0000) 26 O 0.003837 3.098996 25.819415 ( 0.0000, 0.0000, 0.0000) 27 O 4.378573 4.666694 24.906162 ( 0.0000, 0.0000, 0.0000) 28 O 2.018181 4.666231 24.901999 ( 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 3.200301 6.211538 20.166914 ( 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 0.001464 6.173339 23.416212 ( 0.0000, 0.0000, 0.0000) 38 O 3.201089 6.219202 22.731213 ( 0.0000, 0.0000, 0.0000) 39 O 1.244641 7.767601 21.423392 ( 0.0000, 0.0000, 0.0000) 40 O 5.154996 7.765845 21.421993 ( 0.0000, 0.0000, 0.0000) 41 O 0.004283 6.231316 25.819261 ( 0.0000, 0.0000, 0.0000) 42 O 4.431779 7.679885 24.787193 ( 0.0000, 0.0000, 0.0000) 43 O 1.966050 7.681989 24.777234 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001560 0.001744 21.436375 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200192 1.534969 21.429248 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197732 0.002459 25.114522 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000638 1.525059 24.772389 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.002360 3.117095 21.447744 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200785 4.665291 21.402054 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000464 4.664847 24.775787 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002716 6.212738 21.447936 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200407 7.793756 21.429740 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000852 7.805256 24.772807 ( 0.0000, 0.0000, 0.0000) 69 O 3.189992 0.001209 26.748828 ( 0.0000, 0.0000, 0.0000) 70 O 1.966014 1.648236 24.775618 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198383 6.250028 24.547535 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198131 3.082325 24.545598 ( 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 00:35:08 -2.10 +inf -531.683529 3 1 iter: 2 00:36:06 -2.98 -3.01 -531.753553 3 1 iter: 3 00:37:03 -3.52 -2.69 -531.700825 3 1 iter: 4 00:38:01 -3.88 -2.78 -531.723089 3 1 iter: 5 00:38:58 -4.38 -2.82 -531.702540 3 1 iter: 6 00:39:56 -4.37 -2.89 -531.676555 3 1 iter: 7 00:40:53 -4.61 -3.32 -531.675147 2 1 iter: 8 00:41:50 -4.95 -3.43 -531.675579 2 1 iter: 9 00:42:48 -5.04 -3.44 -531.676114 2 1 iter: 10 00:43:45 -5.27 -3.78 -531.675557 2 1 iter: 11 00:44:43 -5.57 -3.87 -531.676654 2 1 iter: 12 00:45:41 -5.71 -3.86 -531.677115 2 1 iter: 13 00:46:38 -6.43 -4.06 -531.675993 2 1 iter: 14 00:47:35 -6.63 -4.12 -531.676566 2 1 iter: 15 00:48:32 -6.77 -4.27 -531.676630 2 1 iter: 16 00:49:30 -6.76 -4.32 -531.676159 2 1 iter: 17 00:50:27 -6.87 -4.40 -531.676514 2 1 iter: 18 00:51:25 -7.01 -4.54 -531.676549 2 1 iter: 19 00:52:23 -7.21 -4.45 -531.676168 1 1 iter: 20 00:53:21 -7.50 -4.45 -531.676423 2 1 Converged after 20 iterations. Dipole moment: (-61.262645, -48.957153, -0.361826) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +431.089033 Potential: -590.813858 External: +0.000000 XC: -395.356390 Entropy (-ST): -1.708094 Local: +24.258838 -------------------------- Free energy: -532.530470 Extrapolated: -531.676423 Dipole-layer corrected work functions: 5.682424, 6.780173 eV Fermi level: -6.23130 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.32465 0.47853 0 332 -6.30255 0.44730 0 333 -6.21608 0.30801 0 334 -6.15474 0.21163 1 331 -6.32061 0.47302 1 332 -6.29493 0.43595 1 333 -6.23297 0.33612 1 334 -6.19100 0.26706 No gap Forces in eV/Ang: 0 O 0.00045 0.00124 -0.33776 1 O -0.00084 0.00029 0.52956 2 O -0.45071 0.00741 -0.65977 3 O 0.45048 0.00738 -0.66006 4 O -0.00833 -0.00936 -0.14106 5 O 0.00540 0.00802 0.47916 6 O -0.03486 0.01088 -0.01308 7 O 0.03607 0.01152 -0.00752 8 O 0.00121 0.00086 0.25027 9 O -0.00851 0.00263 -0.04979 10 O -0.04807 0.03713 0.02145 11 O 0.04425 0.02602 0.02862 12 O -0.00939 0.00667 -0.18437 13 O -0.04134 -0.29526 -0.07164 14 O 0.00026 -0.01529 -0.32665 15 O -0.00122 -0.00977 0.45284 16 O -0.45100 -0.00008 -0.66699 17 O 0.45079 -0.00009 -0.66737 18 O -0.00933 0.01774 -0.13067 19 O 0.00763 0.03380 0.52582 20 O -0.01721 0.00061 -0.06834 21 O 0.01825 0.00065 -0.06222 22 O 0.00045 0.06147 0.03592 23 O -0.00442 0.03694 -0.70197 24 O 0.00575 0.00679 -0.02313 25 O -0.01299 0.00553 -0.01646 26 O 0.00311 0.11620 0.22913 27 O 0.22161 -0.00010 -0.20987 28 O -0.20675 -0.00185 -0.19320 29 O 0.00020 0.01738 -0.32641 30 O -0.00119 0.00864 0.45323 31 O -0.45063 -0.00730 -0.65985 32 O 0.45044 -0.00724 -0.66014 33 O -0.00886 -0.01165 -0.13270 34 O 0.00868 -0.02126 0.52564 35 O -0.03451 -0.00845 -0.01317 36 O 0.03557 -0.00920 -0.00781 37 O -0.00244 -0.04327 0.03576 38 O -0.00070 -0.04640 -0.73282 39 O -0.04910 -0.04473 0.02104 40 O 0.04207 -0.03242 0.03030 41 O 0.01043 -0.10941 0.23316 42 O -0.04179 0.32075 -0.07353 43 O 0.03604 0.30368 -0.07376 44 O -0.00016 0.00003 1.41239 45 O -0.00022 0.00148 1.42330 46 O -0.00024 -0.00250 1.42357 47 Ru 0.00014 0.00025 1.63666 48 Ru 0.00105 -0.03380 -2.36860 49 Ru 0.00303 0.00237 0.16637 50 Ru -0.00308 0.02687 -0.27820 51 Ru 0.00064 0.00091 0.17242 52 Ru -0.00349 -0.03455 -0.20726 53 Ti 0.00572 -0.00107 0.24148 54 Ru 0.00214 0.12429 0.12576 55 Ru 0.00009 0.00178 1.64088 56 Ru 0.00116 -0.00012 -2.36872 57 Ru 0.00432 0.07317 0.23476 58 Ru -0.00287 -0.00141 -0.25541 59 Ru -0.00334 0.04592 0.07808 60 Ru -0.00563 -0.00710 -0.28082 61 Ru -0.00037 0.00468 0.21939 62 Ru 0.00010 -0.00191 1.64082 63 Ru 0.00098 0.03405 -2.36940 64 Ru 0.00423 -0.06720 0.23040 65 Ru -0.00317 -0.03063 -0.27792 66 Ru -0.00467 -0.04126 0.07449 67 Ru -0.00522 0.04242 -0.21558 68 Ru 0.00455 -0.12158 0.12496 69 O 0.03319 0.00307 0.33380 70 O 0.04089 -0.28304 -0.07586 71 Ti -0.00043 -0.24528 0.41576 72 Ti -0.00008 0.23211 0.40512 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti OOu O O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu 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 3.199709 0.000952 20.183776 ( 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 -0.000631 0.001783 23.421947 ( 0.0000, 0.0000, 0.0000) 9 O 3.201285 0.001169 22.587927 ( 0.0000, 0.0000, 0.0000) 10 O 1.241045 1.567678 21.425919 ( 0.0000, 0.0000, 0.0000) 11 O 5.157770 1.567741 21.425465 ( 0.0000, 0.0000, 0.0000) 12 O 0.002112 0.002200 25.924780 ( 0.0000, 0.0000, 0.0000) 13 O 4.430082 1.642047 24.787834 ( 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 3.199770 3.120724 20.160641 ( 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 0.000506 3.163808 23.418681 ( 0.0000, 0.0000, 0.0000) 23 O 3.201787 3.114943 22.692316 ( 0.0000, 0.0000, 0.0000) 24 O 1.256322 4.665732 21.419468 ( 0.0000, 0.0000, 0.0000) 25 O 5.143926 4.665927 21.419118 ( 0.0000, 0.0000, 0.0000) 26 O 0.004436 3.109895 25.835494 ( 0.0000, 0.0000, 0.0000) 27 O 4.389662 4.666890 24.906039 ( 0.0000, 0.0000, 0.0000) 28 O 2.008248 4.666312 24.902335 ( 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 3.199779 6.208645 20.159741 ( 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 0.001173 6.167519 23.419069 ( 0.0000, 0.0000, 0.0000) 38 O 3.200865 6.214909 22.694580 ( 0.0000, 0.0000, 0.0000) 39 O 1.241187 7.763014 21.425493 ( 0.0000, 0.0000, 0.0000) 40 O 5.157722 7.762084 21.424850 ( 0.0000, 0.0000, 0.0000) 41 O 0.005363 6.221188 25.835204 ( 0.0000, 0.0000, 0.0000) 42 O 4.430706 7.690423 24.790174 ( 0.0000, 0.0000, 0.0000) 43 O 1.967830 7.692064 24.780736 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001595 0.001832 21.450338 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199931 1.533430 21.411076 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197988 0.002319 25.142033 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000596 1.539527 24.784566 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001945 3.121655 21.453167 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200123 4.664779 21.378630 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000364 4.665118 24.796417 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002171 6.208777 21.453198 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199999 7.795628 21.411379 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000990 7.791074 24.785124 ( 0.0000, 0.0000, 0.0000) 69 O 3.192135 0.001376 26.777160 ( 0.0000, 0.0000, 0.0000) 70 O 1.968086 1.639550 24.779228 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198495 6.233527 24.523874 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198119 3.098755 24.524944 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:55:27 -1.42 +inf -531.903069 4 1 iter: 2 00:56:25 -2.01 -2.47 -536.398387 35 1 iter: 3 00:57:23 -2.34 -1.83 -533.441669 3 1 iter: 4 00:58:20 -2.96 -1.96 -531.813599 3 1 iter: 5 00:59:18 -3.47 -2.73 -531.855770 3 1 iter: 6 01:00:15 -4.01 -2.61 -531.852911 2 1 iter: 7 01:01:12 -3.70 -2.61 -531.761128 3 1 iter: 8 01:02:09 -3.88 -3.09 -531.762843 3 1 iter: 9 01:03:07 -4.55 -2.78 -531.750943 3 1 iter: 10 01:04:04 -4.53 -3.06 -531.762136 2 1 iter: 11 01:05:02 -4.47 -2.99 -531.748217 3 1 iter: 12 01:05:59 -4.40 -3.16 -531.757926 3 1 iter: 13 01:06:57 -4.60 -3.23 -531.752566 3 1 iter: 14 01:07:54 -4.79 -3.44 -531.746241 3 1 iter: 15 01:08:51 -5.38 -3.39 -531.747759 2 1 iter: 16 01:09:49 -5.53 -3.64 -531.750586 2 1 iter: 17 01:10:46 -5.87 -3.57 -531.748993 2 1 iter: 18 01:11:44 -6.27 -3.95 -531.748314 2 1 iter: 19 01:12:41 -6.26 -3.98 -531.749637 2 1 iter: 20 01:13:39 -6.19 -3.94 -531.748661 2 1 iter: 21 01:14:36 -6.16 -4.14 -531.748484 2 1 iter: 22 01:15:34 -6.34 -4.22 -531.749034 2 1 iter: 23 01:16:31 -6.78 -4.19 -531.748819 2 1 iter: 24 01:17:28 -7.05 -4.46 -531.748481 2 1 iter: 25 01:18:26 -7.25 -4.58 -531.748787 2 1 iter: 26 01:19:24 -7.35 -4.62 -531.748784 2 1 iter: 27 01:20:21 -7.41 -4.53 -531.748549 2 1 Converged after 27 iterations. Dipole moment: (-61.297536, -48.980236, -0.357149) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +431.405317 Potential: -591.152101 External: +0.000000 XC: -395.412297 Entropy (-ST): -1.718313 Local: +24.269689 -------------------------- Free energy: -532.607705 Extrapolated: -531.748549 Dipole-layer corrected work functions: 5.682483, 6.766042 eV Fermi level: -6.22426 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.30652 0.46319 0 332 -6.28787 0.43591 0 333 -6.22137 0.32851 0 334 -6.14658 0.21000 1 331 -6.31104 0.46953 1 332 -6.27001 0.40827 1 333 -6.22635 0.33681 1 334 -6.18387 0.26691 No gap Forces in eV/Ang: 0 O 0.00033 0.00112 -0.33378 1 O -0.00083 -0.00002 0.51315 2 O -0.45087 0.00778 -0.66073 3 O 0.45063 0.00781 -0.66095 4 O -0.00663 0.00285 -0.31378 5 O 0.00506 0.00730 0.56419 6 O -0.03432 0.00965 -0.01098 7 O 0.03525 0.00993 -0.00628 8 O 0.00168 -0.00651 0.13396 9 O -0.02071 0.00189 -0.04305 10 O -0.01863 -0.02894 0.01283 11 O 0.02621 -0.02883 0.02000 12 O 0.00546 -0.00116 -0.14958 13 O -0.15523 -0.03021 -0.09856 14 O 0.00026 -0.01521 -0.32798 15 O -0.00092 -0.00727 0.42818 16 O -0.45063 0.00008 -0.66832 17 O 0.45043 0.00007 -0.66863 18 O -0.01268 -0.09151 -0.20812 19 O 0.00594 0.04575 0.56566 20 O -0.01302 0.00083 -0.07479 21 O 0.01392 0.00086 -0.06946 22 O 0.00095 0.00853 0.07244 23 O -0.02237 0.00033 -0.11780 24 O -0.03143 0.00681 -0.08015 25 O 0.01802 0.00596 -0.07171 26 O -0.00755 -0.02131 0.33191 27 O -0.15894 -0.01441 -0.25951 28 O 0.15424 -0.00560 -0.25617 29 O 0.00021 0.01768 -0.32820 30 O -0.00094 0.00669 0.42701 31 O -0.45080 -0.00783 -0.66083 32 O 0.45063 -0.00784 -0.66104 33 O -0.01499 0.09088 -0.19533 34 O 0.00684 -0.03101 0.56370 35 O -0.03365 -0.00752 -0.01253 36 O 0.03443 -0.00793 -0.00795 37 O -0.00014 0.00593 0.06728 38 O -0.01303 -0.00901 -0.17284 39 O -0.01978 0.01146 0.01411 40 O 0.02428 0.01855 0.02249 41 O -0.01050 0.00886 0.33498 42 O -0.15684 0.02159 -0.11756 43 O 0.14524 0.02741 -0.10586 44 O -0.00017 -0.00028 1.41074 45 O -0.00022 0.00078 1.42414 46 O -0.00023 -0.00146 1.42457 47 Ru 0.00012 -0.00008 1.63698 48 Ru 0.00096 -0.03295 -2.36424 49 Ru 0.00290 0.00042 0.09030 50 Ru -0.00254 0.01191 -0.24920 51 Ru -0.00218 0.00012 0.14888 52 Ru -0.00345 -0.00982 -0.08584 53 Ti 0.00719 0.00845 0.18791 54 Ru 0.00602 -0.02848 -0.05465 55 Ru 0.00008 0.00312 1.64237 56 Ru 0.00105 -0.00016 -2.36524 57 Ru 0.00297 0.07682 0.13282 58 Ru -0.00236 -0.00179 -0.25090 59 Ru -0.00082 -0.01614 0.06789 60 Ru -0.00194 0.00026 -0.10165 61 Ru 0.00727 0.00547 -0.05785 62 Ru 0.00009 -0.00291 1.64256 63 Ru 0.00088 0.03315 -2.36507 64 Ru 0.00312 -0.06927 0.12901 65 Ru -0.00261 -0.01575 -0.24902 66 Ru -0.00232 0.01457 0.06788 67 Ru -0.00461 0.01111 -0.09296 68 Ru 0.00275 0.02854 -0.05593 69 O 0.00830 0.00184 0.22422 70 O 0.14776 -0.01238 -0.10412 71 Ti 0.00023 0.18151 0.25660 72 Ti 0.00153 -0.19268 0.19879 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.199552 0.000836 20.178572 ( 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 -0.000466 0.001738 23.429244 ( 0.0000, 0.0000, 0.0000) 9 O 3.200613 0.001234 22.581299 ( 0.0000, 0.0000, 0.0000) 10 O 1.239717 1.568488 21.426738 ( 0.0000, 0.0000, 0.0000) 11 O 5.159108 1.568301 21.426598 ( 0.0000, 0.0000, 0.0000) 12 O 0.001937 0.002192 25.916949 ( 0.0000, 0.0000, 0.0000) 13 O 4.427832 1.637915 24.786990 ( 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 3.199408 3.120232 20.155335 ( 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 0.000540 3.165915 23.420592 ( 0.0000, 0.0000, 0.0000) 23 O 3.201500 3.116099 22.680374 ( 0.0000, 0.0000, 0.0000) 24 O 1.256744 4.666003 21.418084 ( 0.0000, 0.0000, 0.0000) 25 O 5.143057 4.666150 21.417815 ( 0.0000, 0.0000, 0.0000) 26 O 0.004498 3.112744 25.845148 ( 0.0000, 0.0000, 0.0000) 27 O 4.391798 4.666678 24.901493 ( 0.0000, 0.0000, 0.0000) 28 O 2.006372 4.666257 24.897941 ( 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 3.199388 6.209274 20.154565 ( 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 0.001089 6.165912 23.420969 ( 0.0000, 0.0000, 0.0000) 38 O 3.200550 6.213565 22.681998 ( 0.0000, 0.0000, 0.0000) 39 O 1.239859 7.761866 21.426373 ( 0.0000, 0.0000, 0.0000) 40 O 5.158921 7.761283 21.426090 ( 0.0000, 0.0000, 0.0000) 41 O 0.005488 6.218377 25.844827 ( 0.0000, 0.0000, 0.0000) 42 O 4.428399 7.694878 24.789036 ( 0.0000, 0.0000, 0.0000) 43 O 1.970179 7.696538 24.779961 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001566 0.001862 21.456806 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199801 1.533075 21.404499 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198190 0.002425 25.153305 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000662 1.543179 24.787587 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001814 3.122699 21.455819 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199898 4.664638 21.370796 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000455 4.665295 24.802381 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001978 6.207878 21.455796 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199806 7.796076 21.404645 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001071 7.787521 24.788173 ( 0.0000, 0.0000, 0.0000) 69 O 3.192794 0.001474 26.788239 ( 0.0000, 0.0000, 0.0000) 70 O 1.970574 1.635722 24.778536 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198545 6.230461 24.520373 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198150 3.101617 24.521546 ( 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 01:22:27 -2.35 +inf -531.786428 3 1 iter: 2 01:23:25 -2.91 -2.76 -532.103643 3 1 iter: 3 01:24:23 -3.24 -2.45 -532.200088 4 1 iter: 4 01:25:20 -3.72 -2.24 -531.789288 2 1 iter: 5 01:26:18 -4.30 -3.01 -531.784489 3 1 iter: 6 01:27:15 -4.59 -3.06 -531.772630 3 1 iter: 7 01:28:13 -4.82 -3.33 -531.769845 3 1 iter: 8 01:29:10 -5.03 -3.49 -531.766627 2 1 iter: 9 01:30:08 -5.25 -3.54 -531.768256 3 1 iter: 10 01:31:05 -5.35 -3.75 -531.765671 2 1 iter: 11 01:32:03 -5.70 -3.92 -531.767529 2 1 iter: 12 01:33:01 -5.70 -3.80 -531.764694 2 1 iter: 13 01:33:58 -6.06 -3.72 -531.765796 2 1 iter: 14 01:34:55 -6.29 -4.14 -531.766215 2 1 iter: 15 01:35:53 -6.53 -4.27 -531.766760 2 1 iter: 16 01:36:50 -6.76 -4.05 -531.766218 2 1 iter: 17 01:37:49 -6.95 -4.37 -531.766752 2 1 iter: 18 01:38:47 -6.92 -4.29 -531.765777 2 1 iter: 19 01:39:45 -7.05 -4.26 -531.766412 2 1 iter: 20 01:40:42 -7.12 -4.70 -531.766438 2 1 iter: 21 01:41:39 -7.29 -4.74 -531.766342 2 1 iter: 22 01:42:37 -7.81 -4.74 -531.766305 2 1 Converged after 22 iterations. Dipole moment: (-61.302032, -48.991600, -0.356648) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +430.941704 Potential: -590.803484 External: +0.000000 XC: -395.325259 Entropy (-ST): -1.722299 Local: +24.281883 -------------------------- Free energy: -532.627455 Extrapolated: -531.766305 Dipole-layer corrected work functions: 5.681685, 6.763725 eV Fermi level: -6.22271 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.30356 0.46120 0 332 -6.28396 0.43235 0 333 -6.22265 0.33324 0 334 -6.14508 0.21009 1 331 -6.30853 0.46819 1 332 -6.25976 0.39440 1 333 -6.22511 0.33734 1 334 -6.18214 0.26664 No gap Forces in eV/Ang: 0 O 0.00028 0.00106 -0.33322 1 O -0.00077 -0.00011 0.50273 2 O -0.45041 0.00773 -0.66017 3 O 0.45017 0.00777 -0.66035 4 O 0.00160 0.00738 -0.27767 5 O 0.00477 0.00704 0.59611 6 O -0.03122 0.00918 -0.01270 7 O 0.03204 0.00924 -0.00862 8 O 0.00224 -0.00376 0.05095 9 O -0.00306 0.00127 -0.01255 10 O -0.00671 -0.04600 0.01450 11 O 0.01204 -0.04201 0.02141 12 O 0.00706 -0.00326 -0.07885 13 O -0.12061 0.05595 -0.09345 14 O 0.00025 -0.01521 -0.32794 15 O -0.00066 -0.00698 0.41651 16 O -0.44993 0.00006 -0.66807 17 O 0.44975 0.00006 -0.66833 18 O -0.01045 -0.10225 -0.18044 19 O 0.00511 0.04689 0.58092 20 O -0.00883 0.00097 -0.07868 21 O 0.00962 0.00097 -0.07424 22 O 0.00181 -0.03084 0.08323 23 O -0.00371 -0.02619 0.10504 24 O -0.03869 0.00440 -0.08458 25 O 0.02600 0.00412 -0.07526 26 O -0.02130 -0.06049 0.33280 27 O -0.21497 -0.00943 -0.24833 28 O 0.20630 -0.00289 -0.25585 29 O 0.00020 0.01783 -0.32821 30 O -0.00068 0.00663 0.41517 31 O -0.45037 -0.00776 -0.66025 32 O 0.45019 -0.00779 -0.66043 33 O -0.01367 0.09364 -0.16254 34 O 0.00581 -0.03151 0.57790 35 O -0.03042 -0.00714 -0.01471 36 O 0.03111 -0.00729 -0.01075 37 O 0.00028 0.03374 0.08012 38 O -0.00131 0.02146 0.06517 39 O -0.00727 0.03094 0.01578 40 O 0.01137 0.03376 0.02396 41 O -0.02790 0.04933 0.33609 42 O -0.12560 -0.07906 -0.11497 43 O 0.11916 -0.06934 -0.10503 44 O -0.00015 -0.00032 1.41332 45 O -0.00016 0.00020 1.42773 46 O -0.00017 -0.00087 1.42815 47 Ru 0.00011 -0.00009 1.63865 48 Ru 0.00085 -0.03334 -2.36295 49 Ru 0.00262 0.00053 0.04755 50 Ru -0.00232 0.00603 -0.23144 51 Ru -0.00084 -0.00277 0.10088 52 Ru -0.00325 0.00437 -0.03739 53 Ti 0.00566 0.01301 0.16261 54 Ru 0.00645 -0.00020 -0.06885 55 Ru 0.00008 0.00297 1.64415 56 Ru 0.00085 -0.00024 -2.36341 57 Ru 0.00208 0.07257 0.08170 58 Ru -0.00216 -0.00200 -0.24321 59 Ru 0.00004 -0.02602 0.04702 60 Ru -0.00233 0.00379 -0.04251 61 Ru 0.00787 -0.00002 -0.07190 62 Ru 0.00010 -0.00275 1.64440 63 Ru 0.00077 0.03358 -2.36347 64 Ru 0.00221 -0.06537 0.07848 65 Ru -0.00235 -0.00978 -0.23149 66 Ru -0.00155 0.02243 0.04805 67 Ru -0.00406 -0.00611 -0.04026 68 Ru 0.00219 -0.00005 -0.07060 69 O 0.02147 0.00403 0.19525 70 O 0.11659 0.06790 -0.09812 71 Ti -0.00012 0.29468 0.10099 72 Ti 0.00234 -0.30685 0.05544 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199449 0.000892 20.166661 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000202 0.001609 23.438229 ( 0.0000, 0.0000, 0.0000) 9 O 3.199832 0.001333 22.574006 ( 0.0000, 0.0000, 0.0000) 10 O 1.238008 1.568307 21.428089 ( 0.0000, 0.0000, 0.0000) 11 O 5.160936 1.567940 21.428473 ( 0.0000, 0.0000, 0.0000) 12 O 0.001873 0.002066 25.906021 ( 0.0000, 0.0000, 0.0000) 13 O 4.423534 1.632144 24.783378 ( 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 3.198765 3.117332 20.145197 ( 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 0.000625 3.167310 23.424738 ( 0.0000, 0.0000, 0.0000) 23 O 3.201173 3.116673 22.669484 ( 0.0000, 0.0000, 0.0000) 24 O 1.256306 4.666399 21.414513 ( 0.0000, 0.0000, 0.0000) 25 O 5.142673 4.666486 21.414517 ( 0.0000, 0.0000, 0.0000) 26 O 0.003995 3.114566 25.863492 ( 0.0000, 0.0000, 0.0000) 27 O 4.391958 4.666205 24.889350 ( 0.0000, 0.0000, 0.0000) 28 O 2.006302 4.666141 24.885779 ( 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 3.198633 6.212091 20.145017 ( 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 0.001003 6.165035 23.425035 ( 0.0000, 0.0000, 0.0000) 38 O 3.200220 6.212737 22.669769 ( 0.0000, 0.0000, 0.0000) 39 O 1.238145 7.761326 21.427819 ( 0.0000, 0.0000, 0.0000) 40 O 5.160579 7.761188 21.428151 ( 0.0000, 0.0000, 0.0000) 41 O 0.004862 6.216395 25.863180 ( 0.0000, 0.0000, 0.0000) 42 O 4.423886 7.700385 24.784542 ( 0.0000, 0.0000, 0.0000) 43 O 1.974575 7.702313 24.776085 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001523 0.001819 21.466387 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199575 1.533092 21.396337 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198570 0.002882 25.169985 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000871 1.547534 24.790164 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001675 3.123297 21.459881 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199580 4.664579 21.361713 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000741 4.665479 24.809143 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001731 6.207347 21.459802 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199490 7.796091 21.396258 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001223 7.783295 24.790742 ( 0.0000, 0.0000, 0.0000) 69 O 3.194078 0.001726 26.804570 ( 0.0000, 0.0000, 0.0000) 70 O 1.975066 1.630571 24.774964 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198602 6.231627 24.519311 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198255 3.099852 24.519723 ( 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 01:44:43 -2.04 +inf -533.249424 4 1 iter: 2 01:45:41 -1.25 -2.02 -641.663928 35 1 iter: 3 01:46:38 -1.67 -1.13 -542.738597 34 1 iter: 4 01:47:36 -1.60 -1.64 -532.209838 3 1 iter: 5 01:48:33 -2.32 -2.27 -531.983297 4 1 iter: 6 01:49:31 -2.96 -2.45 -531.886429 3 1 iter: 7 01:50:28 -3.15 -2.73 -531.859990 3 1 iter: 8 01:51:26 -3.55 -2.75 -531.845738 3 1 iter: 9 01:52:24 -3.52 -2.87 -531.844953 3 1 iter: 10 01:53:21 -3.63 -2.81 -531.795769 3 1 iter: 11 01:54:19 -4.07 -3.33 -531.816309 3 1 iter: 12 01:55:16 -4.30 -3.01 -531.804198 2 1 iter: 13 01:56:14 -4.23 -3.21 -531.790990 3 1 iter: 14 01:57:11 -4.65 -3.39 -531.793358 3 1 iter: 15 01:58:09 -4.74 -3.53 -531.792155 2 1 iter: 16 01:59:06 -4.69 -3.61 -531.787856 2 1 iter: 17 02:00:04 -5.11 -3.41 -531.791649 2 1 iter: 18 02:01:01 -5.30 -3.71 -531.789238 2 1 iter: 19 02:01:59 -5.58 -3.80 -531.789490 2 1 iter: 20 02:02:56 -5.62 -4.00 -531.790182 2 1 iter: 21 02:03:54 -5.60 -4.00 -531.790971 2 1 iter: 22 02:04:51 -6.06 -4.16 -531.789864 2 1 iter: 23 02:05:49 -6.03 -4.21 -531.790928 2 1 iter: 24 02:06:46 -6.42 -4.29 -531.790348 2 1 iter: 25 02:07:43 -6.62 -4.53 -531.790515 2 1 iter: 26 02:08:41 -6.99 -4.56 -531.790431 2 1 iter: 27 02:09:39 -7.25 -4.51 -531.790624 2 1 iter: 28 02:10:36 -7.26 -4.54 -531.790122 2 1 iter: 29 02:11:34 -6.95 -4.61 -531.790632 2 1 iter: 30 02:12:31 -7.36 -4.87 -531.790499 2 1 iter: 31 02:13:28 -7.39 -5.05 -531.790508 1 1 iter: 32 02:14:26 -7.71 -5.17 -531.790418 2 1 Converged after 32 iterations. Dipole moment: (-61.258741, -49.032075, -0.358198) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.673286 Potential: -589.818487 External: +0.000000 XC: -395.082596 Entropy (-ST): -1.730303 Local: +24.302531 -------------------------- Free energy: -532.655570 Extrapolated: -531.790418 Dipole-layer corrected work functions: 5.682146, 6.768888 eV Fermi level: -6.22552 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.30634 0.46116 0 332 -6.28553 0.43046 0 333 -6.22793 0.33735 0 334 -6.14771 0.20983 1 331 -6.30916 0.46514 1 332 -6.24950 0.37311 1 333 -6.22721 0.33616 1 334 -6.18440 0.26575 Gap: 0.043 eV Transition (v -> c): (s=0, k=2, n=333, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00020 0.00098 -0.33449 1 O -0.00080 -0.00022 0.48464 2 O -0.44984 0.00792 -0.66153 3 O 0.44961 0.00797 -0.66166 4 O -0.00419 0.00548 -0.16073 5 O 0.00419 0.00635 0.62786 6 O -0.02302 0.00901 -0.02793 7 O 0.02377 0.00865 -0.02477 8 O 0.00194 0.00154 -0.02485 9 O 0.01175 0.00336 -0.08186 10 O 0.01054 -0.05093 0.02400 11 O -0.01322 -0.04396 0.03001 12 O 0.00821 0.00128 -0.03002 13 O -0.02755 0.12256 -0.07554 14 O 0.00017 -0.01452 -0.32990 15 O -0.00023 -0.00700 0.39933 16 O -0.44920 0.00001 -0.66994 17 O 0.44906 0.00002 -0.67008 18 O -0.00029 -0.06007 -0.09493 19 O 0.00399 0.04243 0.59756 20 O -0.00279 0.00128 -0.08748 21 O 0.00333 0.00116 -0.08476 22 O 0.00235 -0.07643 0.09039 23 O 0.00417 -0.03665 0.22204 24 O -0.01587 -0.00086 -0.06215 25 O 0.01298 -0.00066 -0.05202 26 O 0.00832 -0.08239 0.16336 27 O -0.16932 -0.00488 -0.25520 28 O 0.16466 -0.00955 -0.25780 29 O 0.00014 0.01724 -0.33024 30 O -0.00017 0.00690 0.39847 31 O -0.44986 -0.00791 -0.66159 32 O 0.44968 -0.00797 -0.66172 33 O -0.00011 0.05345 -0.09661 34 O 0.00427 -0.02647 0.59289 35 O -0.02243 -0.00721 -0.02935 36 O 0.02304 -0.00679 -0.02639 37 O 0.00078 0.07408 0.08820 38 O 0.00936 0.03500 0.21858 39 O 0.01097 0.04468 0.02357 40 O -0.01173 0.04273 0.03120 41 O 0.00759 0.06938 0.16677 42 O -0.03550 -0.14480 -0.08511 43 O 0.02756 -0.14627 -0.06856 44 O -0.00010 -0.00042 1.41350 45 O -0.00010 0.00060 1.42869 46 O -0.00011 -0.00117 1.42898 47 Ru 0.00010 -0.00005 1.63947 48 Ru 0.00067 -0.03366 -2.37421 49 Ru 0.00265 0.00115 -0.03315 50 Ru -0.00205 -0.00320 -0.21041 51 Ru 0.00071 -0.00545 0.02253 52 Ru -0.00094 -0.00035 0.02204 53 Ti 0.00481 0.00999 0.08185 54 Ru 0.00418 0.06702 -0.03594 55 Ru 0.00008 0.00329 1.64498 56 Ru 0.00052 -0.00026 -2.37476 57 Ru 0.00050 0.06626 -0.00274 58 Ru -0.00173 -0.00231 -0.23289 59 Ru -0.00060 -0.03053 0.00642 60 Ru -0.00402 0.00274 0.02129 61 Ru 0.00329 -0.00743 0.00150 62 Ru 0.00010 -0.00310 1.64530 63 Ru 0.00060 0.03389 -2.37421 64 Ru 0.00039 -0.06016 -0.00306 65 Ru -0.00198 -0.00029 -0.21078 66 Ru -0.00157 0.02506 0.00894 67 Ru -0.00136 -0.00252 0.02478 68 Ru 0.00056 -0.07017 -0.03910 69 O -0.00077 0.00108 0.26162 70 O 0.01883 0.13049 -0.05865 71 Ti 0.00016 0.31381 -0.10489 72 Ti 0.00417 -0.31570 -0.12008 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.199137 0.001014 20.150657 ( 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 0.000163 0.001511 23.448331 ( 0.0000, 0.0000, 0.0000) 9 O 3.199116 0.001538 22.562628 ( 0.0000, 0.0000, 0.0000) 10 O 1.236211 1.567260 21.430268 ( 0.0000, 0.0000, 0.0000) 11 O 5.162760 1.566808 21.431386 ( 0.0000, 0.0000, 0.0000) 12 O 0.001970 0.001992 25.892071 ( 0.0000, 0.0000, 0.0000) 13 O 4.418941 1.626533 24.777702 ( 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 3.198080 3.113297 20.131940 ( 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 0.000771 3.167361 23.431375 ( 0.0000, 0.0000, 0.0000) 23 O 3.200795 3.116742 22.660543 ( 0.0000, 0.0000, 0.0000) 24 O 1.255812 4.666819 21.409359 ( 0.0000, 0.0000, 0.0000) 25 O 5.142189 4.666837 21.409851 ( 0.0000, 0.0000, 0.0000) 26 O 0.003931 3.115334 25.886634 ( 0.0000, 0.0000, 0.0000) 27 O 4.390944 4.665537 24.869674 ( 0.0000, 0.0000, 0.0000) 28 O 2.007381 4.665724 24.866195 ( 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 3.197857 6.215973 20.132208 ( 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 0.000915 6.165545 23.431517 ( 0.0000, 0.0000, 0.0000) 38 O 3.200037 6.212337 22.659604 ( 0.0000, 0.0000, 0.0000) 39 O 1.236357 7.761477 21.430089 ( 0.0000, 0.0000, 0.0000) 40 O 5.162238 7.761817 21.431298 ( 0.0000, 0.0000, 0.0000) 41 O 0.004707 6.215183 25.886382 ( 0.0000, 0.0000, 0.0000) 42 O 4.418892 7.705361 24.777749 ( 0.0000, 0.0000, 0.0000) 43 O 1.979184 7.707460 24.770419 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001492 0.001661 21.477913 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199308 1.533118 21.387222 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199122 0.003558 25.191110 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001162 1.554555 24.793434 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001482 3.123531 21.464615 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199104 4.664533 21.351732 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001099 4.665522 24.818850 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001397 6.207087 21.464515 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199107 7.796028 21.386966 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001404 7.776354 24.793935 ( 0.0000, 0.0000, 0.0000) 69 O 3.195267 0.002011 26.829690 ( 0.0000, 0.0000, 0.0000) 70 O 1.979611 1.625845 24.769846 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198678 6.236855 24.514083 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198473 3.093959 24.513584 ( 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 02:16:32 -1.81 +inf -532.883595 4 1 iter: 2 02:17:30 -1.46 -2.11 -604.644382 3 1 iter: 3 02:18:27 -1.85 -1.23 -539.917661 3 1 iter: 4 02:19:25 -1.75 -1.72 -533.168402 3 1 iter: 5 02:20:23 -2.60 -2.01 -531.916290 4 1 iter: 6 02:21:20 -3.35 -2.59 -531.920181 3 1 iter: 7 02:22:18 -3.77 -2.70 -531.926501 3 1 iter: 8 02:23:15 -4.00 -2.65 -531.913155 3 1 iter: 9 02:24:12 -3.61 -2.71 -531.818308 3 1 iter: 10 02:25:10 -3.79 -3.18 -531.810872 3 1 iter: 11 02:26:07 -4.14 -3.31 -531.812560 2 1 iter: 12 02:27:05 -4.26 -3.31 -531.809318 3 1 iter: 13 02:28:02 -4.36 -3.19 -531.810245 2 1 iter: 14 02:29:00 -4.37 -3.35 -531.825326 3 1 iter: 15 02:29:57 -4.58 -3.15 -531.809906 3 1 iter: 16 02:30:54 -4.61 -3.52 -531.808255 2 1 iter: 17 02:31:52 -4.84 -3.77 -531.807194 2 1 iter: 18 02:32:49 -5.13 -3.86 -531.805208 2 1 iter: 19 02:33:46 -5.47 -3.33 -531.805791 2 1 iter: 20 02:34:44 -5.75 -3.79 -531.808433 3 1 iter: 21 02:35:41 -5.87 -3.80 -531.805083 3 1 iter: 22 02:36:38 -5.07 -3.66 -531.805329 3 1 iter: 23 02:37:35 -5.03 -3.67 -531.807152 2 1 iter: 24 02:38:33 -5.63 -4.29 -531.807625 2 1 iter: 25 02:39:30 -6.22 -4.30 -531.808044 2 1 iter: 26 02:40:27 -6.62 -4.19 -531.807478 2 1 iter: 27 02:41:25 -6.41 -4.18 -531.806969 2 1 iter: 28 02:42:22 -6.44 -4.23 -531.807461 2 1 iter: 29 02:43:20 -6.86 -4.53 -531.806937 2 1 iter: 30 02:44:17 -7.25 -4.45 -531.807069 2 1 iter: 31 02:45:15 -7.50 -4.58 -531.807295 2 1 Converged after 31 iterations. Dipole moment: (-61.284719, -49.105612, -0.364099) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +428.334411 Potential: -588.790068 External: +0.000000 XC: -394.810051 Entropy (-ST): -1.738165 Local: +24.327496 -------------------------- Free energy: -532.676378 Extrapolated: -531.807295 Dipole-layer corrected work functions: 5.681772, 6.786417 eV Fermi level: -6.23409 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.31549 0.46196 0 332 -6.29311 0.42894 0 333 -6.24034 0.34373 0 334 -6.15633 0.20989 1 331 -6.31575 0.46234 1 332 -6.23916 0.34177 1 333 -6.23470 0.33433 1 334 -6.19268 0.26528 Gap: 0.042 eV Transition (v -> c): (s=0, k=2, n=333, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.00086 -0.33442 1 O -0.00070 -0.00032 0.46348 2 O -0.44917 0.00814 -0.66168 3 O 0.44896 0.00821 -0.66174 4 O -0.01124 0.00540 0.14146 5 O 0.00341 0.00519 0.66759 6 O -0.01288 0.00896 -0.04648 7 O 0.01342 0.00826 -0.04448 8 O 0.00096 0.00477 -0.05154 9 O 0.00340 -0.00362 -0.14057 10 O 0.02668 -0.04232 0.03321 11 O -0.03640 -0.03589 0.03737 12 O -0.00124 0.00672 -0.07324 13 O 0.07310 0.15320 -0.02553 14 O 0.00011 -0.01326 -0.33060 15 O 0.00021 -0.00794 0.37906 16 O -0.44836 -0.00003 -0.67088 17 O 0.44825 -0.00001 -0.67090 18 O 0.00594 -0.03153 0.07149 19 O 0.00273 0.03315 0.62105 20 O 0.00451 0.00148 -0.09728 21 O -0.00433 0.00125 -0.09621 22 O 0.00257 -0.11098 0.07048 23 O -0.00490 -0.06312 0.23594 24 O 0.01833 -0.00512 -0.01665 25 O -0.00698 -0.00504 -0.01252 26 O -0.01698 -0.06967 0.00658 27 O -0.13138 -0.00428 -0.13737 28 O 0.13063 -0.01155 -0.13199 29 O 0.00010 0.01595 -0.33100 30 O 0.00032 0.00802 0.37888 31 O -0.44924 -0.00810 -0.66171 32 O 0.44905 -0.00819 -0.66176 33 O 0.00636 0.01385 0.06113 34 O 0.00248 -0.01683 0.61448 35 O -0.01249 -0.00728 -0.04724 36 O 0.01292 -0.00637 -0.04545 37 O 0.00205 0.12002 0.06563 38 O -0.00301 0.06469 0.26856 39 O 0.02575 0.04956 0.03133 40 O -0.03229 0.04557 0.03611 41 O -0.02484 0.06590 0.00089 42 O 0.06489 -0.16432 -0.02278 43 O -0.07166 -0.17382 -0.00598 44 O -0.00006 -0.00047 1.41757 45 O -0.00005 0.00098 1.43384 46 O -0.00007 -0.00148 1.43396 47 Ru 0.00008 -0.00003 1.64123 48 Ru 0.00048 -0.03476 -2.38430 49 Ru 0.00211 0.00181 -0.15203 50 Ru -0.00161 -0.01531 -0.18326 51 Ru 0.00133 -0.00610 -0.05932 52 Ru 0.00133 0.00080 0.05903 53 Ti -0.00197 -0.00196 0.19571 54 Ru 0.00086 0.11988 0.00373 55 Ru 0.00008 0.00354 1.64674 56 Ru 0.00022 -0.00023 -2.38500 57 Ru -0.00107 0.05987 -0.12017 58 Ru -0.00111 -0.00246 -0.21759 59 Ru -0.00172 -0.02331 -0.03637 60 Ru -0.00278 0.00241 0.06172 61 Ru -0.00099 -0.01208 0.06423 62 Ru 0.00010 -0.00337 1.64712 63 Ru 0.00043 0.03493 -2.38397 64 Ru -0.00136 -0.05488 -0.11777 65 Ru -0.00143 0.01212 -0.18404 66 Ru -0.00177 0.01675 -0.03253 67 Ru 0.00214 -0.00333 0.06721 68 Ru -0.00177 -0.12536 -0.00124 69 O -0.00343 -0.00125 0.02414 70 O -0.08449 0.15031 -0.00001 71 Ti -0.00119 0.22609 -0.22922 72 Ti 0.00401 -0.21191 -0.21451 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.198855 0.001137 20.148720 ( 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 0.000280 0.001530 23.450315 ( 0.0000, 0.0000, 0.0000) 9 O 3.198900 0.001525 22.557452 ( 0.0000, 0.0000, 0.0000) 10 O 1.236147 1.566314 21.431339 ( 0.0000, 0.0000, 0.0000) 11 O 5.162703 1.565939 21.432708 ( 0.0000, 0.0000, 0.0000) 12 O 0.002013 0.002084 25.886976 ( 0.0000, 0.0000, 0.0000) 13 O 4.418847 1.626735 24.775647 ( 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 3.197982 3.111638 20.129478 ( 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 0.000846 3.165653 23.434174 ( 0.0000, 0.0000, 0.0000) 23 O 3.200492 3.115743 22.662160 ( 0.0000, 0.0000, 0.0000) 24 O 1.255943 4.666853 21.407731 ( 0.0000, 0.0000, 0.0000) 25 O 5.141951 4.666852 21.408393 ( 0.0000, 0.0000, 0.0000) 26 O 0.003592 3.114385 25.892836 ( 0.0000, 0.0000, 0.0000) 27 O 4.388800 4.665237 24.862167 ( 0.0000, 0.0000, 0.0000) 28 O 2.009494 4.665403 24.858864 ( 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 3.197736 6.217309 20.129725 ( 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 0.000928 6.167563 23.434163 ( 0.0000, 0.0000, 0.0000) 38 O 3.199880 6.213253 22.661412 ( 0.0000, 0.0000, 0.0000) 39 O 1.236275 7.762294 21.431154 ( 0.0000, 0.0000, 0.0000) 40 O 5.162203 7.762706 21.432660 ( 0.0000, 0.0000, 0.0000) 41 O 0.004196 6.215944 25.892503 ( 0.0000, 0.0000, 0.0000) 42 O 4.418593 7.704822 24.775418 ( 0.0000, 0.0000, 0.0000) 43 O 1.979187 7.706827 24.768651 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001498 0.001535 21.480115 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199258 1.533202 21.385855 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199239 0.003696 25.199749 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001253 1.557911 24.794326 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001405 3.123221 21.465330 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198947 4.664570 21.350357 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001191 4.665360 24.822275 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001283 6.207281 21.465279 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199039 7.795873 21.385677 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001425 7.772935 24.794726 ( 0.0000, 0.0000, 0.0000) 69 O 3.195478 0.002059 26.836186 ( 0.0000, 0.0000, 0.0000) 70 O 1.979416 1.626262 24.768290 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198673 6.240886 24.509216 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198589 3.089931 24.508605 ( 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 02:47:21 -2.76 +inf -531.821079 3 1 iter: 2 02:48:19 -3.40 -3.03 -531.883522 3 1 iter: 3 02:49:16 -3.87 -2.79 -531.818758 3 1 iter: 4 02:50:14 -4.24 -2.93 -531.880729 3 1 iter: 5 02:51:11 -4.53 -2.74 -531.814529 3 1 iter: 6 02:52:09 -4.92 -3.45 -531.817992 3 1 iter: 7 02:53:06 -5.06 -3.61 -531.819436 2 1 iter: 8 02:54:03 -5.25 -3.57 -531.818367 2 1 iter: 9 02:55:01 -5.11 -3.69 -531.812858 2 1 iter: 10 02:55:58 -5.44 -3.54 -531.817584 2 1 iter: 11 02:56:55 -5.68 -3.78 -531.815157 2 1 iter: 12 02:57:53 -5.96 -3.75 -531.815094 2 1 iter: 13 02:58:50 -6.30 -4.02 -531.815028 2 1 iter: 14 02:59:47 -6.46 -3.97 -531.815580 2 1 iter: 15 03:00:45 -6.57 -4.28 -531.815458 2 1 iter: 16 03:01:42 -6.34 -4.35 -531.816776 2 1 iter: 17 03:02:39 -6.84 -4.22 -531.815530 2 1 iter: 18 03:03:37 -6.78 -4.30 -531.815968 2 1 iter: 19 03:04:34 -6.92 -4.52 -531.815784 2 1 iter: 20 03:05:31 -7.03 -4.74 -531.816128 2 1 iter: 21 03:06:29 -7.32 -4.64 -531.815997 2 1 iter: 22 03:07:26 -7.60 -4.81 -531.816071 2 1 Converged after 22 iterations. Dipole moment: (-61.252130, -49.131815, -0.363904) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +428.770098 Potential: -589.160561 External: +0.000000 XC: -394.888844 Entropy (-ST): -1.740376 Local: +24.333424 -------------------------- Free energy: -532.686259 Extrapolated: -531.816071 Dipole-layer corrected work functions: 5.681504, 6.785559 eV Fermi level: -6.23353 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.31453 0.46140 0 332 -6.29207 0.42821 0 333 -6.24182 0.34713 0 334 -6.15592 0.21010 1 331 -6.31481 0.46181 1 332 -6.23586 0.33721 1 333 -6.22975 0.32703 1 334 -6.19177 0.26473 No gap Forces in eV/Ang: 0 O 0.00009 0.00086 -0.33520 1 O -0.00050 -0.00027 0.46134 2 O -0.44932 0.00826 -0.66086 3 O 0.44912 0.00833 -0.66090 4 O -0.00559 0.00350 0.15462 5 O 0.00307 0.00473 0.66920 6 O -0.01140 0.00810 -0.05078 7 O 0.01185 0.00746 -0.04926 8 O 0.00047 0.00315 -0.06598 9 O -0.00086 -0.00449 -0.09269 10 O 0.01675 -0.03020 0.03066 11 O -0.02718 -0.02642 0.03350 12 O -0.00493 0.00254 -0.08852 13 O 0.07496 0.11175 0.00126 14 O 0.00010 -0.01248 -0.33146 15 O 0.00027 -0.00908 0.37641 16 O -0.44842 -0.00003 -0.67049 17 O 0.44830 -0.00001 -0.67049 18 O 0.00598 -0.00218 0.11033 19 O 0.00230 0.02839 0.62555 20 O 0.00538 0.00136 -0.09931 21 O -0.00524 0.00111 -0.09857 22 O 0.00289 -0.11511 0.05429 23 O -0.00230 -0.06029 0.10564 24 O 0.02111 -0.00536 -0.00046 25 O -0.01096 -0.00543 0.00254 26 O -0.01033 -0.03721 0.01387 27 O -0.04440 -0.00299 -0.10954 28 O 0.02436 -0.00617 -0.08245 29 O 0.00011 0.01495 -0.33180 30 O 0.00039 0.00901 0.37652 31 O -0.44938 -0.00823 -0.66088 32 O 0.44919 -0.00832 -0.66092 33 O 0.00724 -0.01198 0.10190 34 O 0.00186 -0.01247 0.61876 35 O -0.01104 -0.00645 -0.05117 36 O 0.01140 -0.00555 -0.04987 37 O 0.00274 0.13383 0.05617 38 O -0.00139 0.06135 0.13427 39 O 0.01607 0.03924 0.02892 40 O -0.02323 0.03583 0.03148 41 O -0.01715 0.03851 0.00850 42 O 0.07473 -0.12108 0.00481 43 O -0.07622 -0.12966 0.01844 44 O -0.00005 -0.00041 1.41955 45 O -0.00002 0.00062 1.43599 46 O -0.00003 -0.00112 1.43607 47 Ru 0.00008 -0.00002 1.64142 48 Ru 0.00040 -0.03511 -2.38512 49 Ru 0.00134 0.00200 -0.17035 50 Ru -0.00142 -0.01870 -0.17878 51 Ru 0.00024 -0.00273 -0.05890 52 Ru -0.00001 0.00357 0.05622 53 Ti -0.00643 -0.01106 0.09294 54 Ru -0.00075 0.09665 0.00467 55 Ru 0.00009 0.00353 1.64686 56 Ru 0.00015 -0.00019 -2.38687 57 Ru -0.00127 0.05908 -0.14354 58 Ru -0.00098 -0.00222 -0.21499 59 Ru -0.00093 -0.01554 -0.03484 60 Ru -0.00079 0.00025 0.06463 61 Ru -0.00231 -0.00951 0.04952 62 Ru 0.00010 -0.00338 1.64721 63 Ru 0.00036 0.03528 -2.38496 64 Ru -0.00163 -0.05458 -0.14142 65 Ru -0.00122 0.01553 -0.17974 66 Ru -0.00049 0.01217 -0.03230 67 Ru 0.00123 -0.00581 0.06226 68 Ru -0.00292 -0.10085 0.00025 69 O -0.00006 0.00266 0.10748 70 O -0.08245 0.10809 0.02281 71 Ti -0.00157 0.12903 -0.14922 72 Ti 0.00312 -0.11421 -0.13279 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.198334 0.001376 20.147735 ( 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 0.000531 0.001591 23.453670 ( 0.0000, 0.0000, 0.0000) 9 O 3.198310 0.001408 22.545664 ( 0.0000, 0.0000, 0.0000) 10 O 1.235925 1.564422 21.433991 ( 0.0000, 0.0000, 0.0000) 11 O 5.162483 1.564163 21.435904 ( 0.0000, 0.0000, 0.0000) 12 O 0.001913 0.002224 25.874274 ( 0.0000, 0.0000, 0.0000) 13 O 4.419786 1.627992 24.772462 ( 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 3.197861 3.109104 20.126983 ( 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 0.001053 3.160625 23.440367 ( 0.0000, 0.0000, 0.0000) 23 O 3.199931 3.113001 22.663095 ( 0.0000, 0.0000, 0.0000) 24 O 1.256761 4.666854 21.404855 ( 0.0000, 0.0000, 0.0000) 25 O 5.141012 4.666804 21.405871 ( 0.0000, 0.0000, 0.0000) 26 O 0.002899 3.113106 25.906327 ( 0.0000, 0.0000, 0.0000) 27 O 4.385971 4.664633 24.846434 ( 0.0000, 0.0000, 0.0000) 28 O 2.011531 4.664790 24.844418 ( 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 3.197608 6.219063 20.127096 ( 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 0.000999 6.173773 23.440244 ( 0.0000, 0.0000, 0.0000) 38 O 3.199575 6.215818 22.663137 ( 0.0000, 0.0000, 0.0000) 39 O 1.236015 7.764116 21.433778 ( 0.0000, 0.0000, 0.0000) 40 O 5.162069 7.764662 21.435897 ( 0.0000, 0.0000, 0.0000) 41 O 0.003089 6.217017 25.905743 ( 0.0000, 0.0000, 0.0000) 42 O 4.419306 7.702857 24.771759 ( 0.0000, 0.0000, 0.0000) 43 O 1.978015 7.704558 24.766291 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001488 0.001322 21.484163 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199115 1.533472 21.383180 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199270 0.003579 25.217534 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001383 1.566303 24.796725 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001235 3.122742 21.466442 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198636 4.664585 21.347717 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001306 4.664951 24.830382 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001052 6.207577 21.466496 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198885 7.795434 21.383208 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001394 7.764391 24.796873 ( 0.0000, 0.0000, 0.0000) 69 O 3.196085 0.002289 26.853926 ( 0.0000, 0.0000, 0.0000) 70 O 1.977913 1.627853 24.766391 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198632 6.248257 24.496647 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198847 3.082812 24.496295 ( 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 03:09:33 -2.08 +inf -531.984972 4 1 iter: 2 03:10:31 -2.17 -2.46 -544.259024 3 1 iter: 3 03:11:28 -2.31 -1.59 -532.245400 3 1 iter: 4 03:12:26 -2.95 -2.29 -531.908830 4 1 iter: 5 03:13:24 -3.77 -2.64 -531.866355 3 1 iter: 6 03:14:21 -4.25 -2.91 -531.845936 3 1 iter: 7 03:15:19 -4.35 -3.02 -531.830900 3 1 iter: 8 03:16:17 -4.58 -3.30 -531.847151 3 1 iter: 9 03:17:14 -4.51 -3.03 -531.822425 2 1 iter: 10 03:18:12 -4.59 -3.43 -531.822900 3 1 iter: 11 03:19:09 -5.03 -3.18 -531.826745 2 1 iter: 12 03:20:07 -4.79 -3.52 -531.821631 2 1 iter: 13 03:21:04 -4.80 -3.64 -531.824662 3 1 iter: 14 03:22:01 -5.08 -3.82 -531.822047 2 1 iter: 15 03:22:59 -5.44 -3.56 -531.824049 2 1 iter: 16 03:23:56 -5.90 -3.98 -531.823635 2 1 iter: 17 03:24:54 -6.15 -4.01 -531.823300 2 1 iter: 18 03:25:51 -6.10 -3.84 -531.824298 2 1 iter: 19 03:26:49 -6.22 -4.07 -531.824776 2 1 iter: 20 03:27:46 -6.33 -4.23 -531.824265 2 1 iter: 21 03:28:43 -6.15 -4.33 -531.824856 2 1 iter: 22 03:29:41 -6.47 -4.41 -531.825107 2 1 iter: 23 03:30:38 -6.63 -4.21 -531.824216 2 1 iter: 24 03:31:35 -6.99 -4.43 -531.824696 2 1 iter: 25 03:32:32 -7.15 -4.51 -531.824894 2 1 iter: 26 03:33:30 -7.37 -4.54 -531.824751 2 1 iter: 27 03:34:27 -7.51 -4.41 -531.824741 2 1 Converged after 27 iterations. Dipole moment: (-61.168992, -49.170109, -0.365654) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.506281 Potential: -589.768794 External: +0.000000 XC: -395.024730 Entropy (-ST): -1.743625 Local: +24.334314 -------------------------- Free energy: -532.696554 Extrapolated: -531.824741 Dipole-layer corrected work functions: 5.681247, 6.790611 eV Fermi level: -6.23593 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.31601 0.46010 0 332 -6.29362 0.42690 0 333 -6.24900 0.35509 0 334 -6.15855 0.21045 1 331 -6.31631 0.46052 1 332 -6.23822 0.33716 1 333 -6.21940 0.30585 1 334 -6.19063 0.25909 No gap Forces in eV/Ang: 0 O 0.00005 0.00083 -0.33446 1 O -0.00014 -0.00016 0.46268 2 O -0.44845 0.00868 -0.66062 3 O 0.44828 0.00874 -0.66063 4 O 0.00181 -0.00269 0.13574 5 O 0.00240 0.00411 0.68490 6 O -0.01026 0.00654 -0.05267 7 O 0.01055 0.00607 -0.05189 8 O -0.00073 -0.00212 -0.07964 9 O 0.00285 0.00187 0.04487 10 O -0.00969 -0.00253 0.01385 11 O -0.00148 -0.00286 0.00631 12 O 0.00477 -0.00863 -0.04788 13 O 0.03065 0.01420 0.05284 14 O 0.00009 -0.01064 -0.33179 15 O 0.00034 -0.01063 0.37624 16 O -0.44745 -0.00000 -0.67093 17 O 0.44731 0.00002 -0.67092 18 O 0.00660 0.05356 0.14824 19 O 0.00148 0.02104 0.64052 20 O 0.00590 0.00101 -0.09866 21 O -0.00576 0.00074 -0.09824 22 O 0.00304 -0.11248 -0.00157 23 O -0.00007 -0.03536 -0.13338 24 O 0.00885 -0.00593 0.03601 25 O -0.00738 -0.00532 0.03491 26 O 0.00106 0.00442 0.04877 27 O 0.10351 0.01149 -0.02548 28 O -0.08945 0.01068 -0.04306 29 O 0.00011 0.01269 -0.33195 30 O 0.00048 0.01026 0.37672 31 O -0.44845 -0.00867 -0.66064 32 O 0.44828 -0.00875 -0.66064 33 O 0.00838 -0.05251 0.14206 34 O 0.00079 -0.00606 0.63394 35 O -0.01002 -0.00497 -0.05239 36 O 0.01026 -0.00420 -0.05181 37 O 0.00408 0.13432 0.00989 38 O -0.00003 0.03265 -0.12623 39 O -0.00911 0.01314 0.01300 40 O -0.00035 0.00992 0.00348 41 O -0.00178 -0.01258 0.03949 42 O 0.04084 -0.01524 0.05729 43 O -0.03671 -0.02240 0.06507 44 O -0.00007 -0.00026 1.42193 45 O 0.00004 0.00060 1.43879 46 O 0.00002 -0.00107 1.43884 47 Ru 0.00006 -0.00001 1.64090 48 Ru 0.00028 -0.03525 -2.38420 49 Ru 0.00000 0.00222 -0.19053 50 Ru -0.00107 -0.02596 -0.16929 51 Ru -0.00307 0.00396 -0.03792 52 Ru -0.00290 0.00357 0.04008 53 Ti -0.01105 -0.01721 0.04791 54 Ru -0.00329 0.04426 -0.00539 55 Ru 0.00009 0.00419 1.64633 56 Ru 0.00005 -0.00014 -2.38909 57 Ru -0.00151 0.05915 -0.17558 58 Ru -0.00077 -0.00166 -0.20911 59 Ru 0.00025 -0.00566 -0.02174 60 Ru 0.00399 -0.00345 0.05787 61 Ru -0.00501 -0.00234 0.00980 62 Ru 0.00009 -0.00409 1.64662 63 Ru 0.00027 0.03544 -2.38445 64 Ru -0.00194 -0.05571 -0.17439 65 Ru -0.00084 0.02287 -0.17046 66 Ru 0.00148 0.00945 -0.02119 67 Ru -0.00103 -0.00612 0.03898 68 Ru -0.00445 -0.04311 -0.00833 69 O 0.00008 -0.00847 0.03304 70 O -0.02965 0.00969 0.06420 71 Ti -0.00404 -0.05103 0.07886 72 Ti -0.00199 0.05602 0.08063 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.198317 0.001366 20.150628 ( 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 0.000514 0.001579 23.451888 ( 0.0000, 0.0000, 0.0000) 9 O 3.198392 0.001413 22.546119 ( 0.0000, 0.0000, 0.0000) 10 O 1.235972 1.564153 21.434289 ( 0.0000, 0.0000, 0.0000) 11 O 5.162232 1.563930 21.436091 ( 0.0000, 0.0000, 0.0000) 12 O 0.001987 0.002129 25.873662 ( 0.0000, 0.0000, 0.0000) 13 O 4.420656 1.629044 24.773152 ( 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 3.198003 3.109779 20.129783 ( 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 0.001107 3.158361 23.440537 ( 0.0000, 0.0000, 0.0000) 23 O 3.199909 3.112135 22.662765 ( 0.0000, 0.0000, 0.0000) 24 O 1.256944 4.666730 21.405393 ( 0.0000, 0.0000, 0.0000) 25 O 5.140925 4.666691 21.406406 ( 0.0000, 0.0000, 0.0000) 26 O 0.002839 3.112707 25.906559 ( 0.0000, 0.0000, 0.0000) 27 O 4.386746 4.664783 24.845700 ( 0.0000, 0.0000, 0.0000) 28 O 2.010914 4.664893 24.843482 ( 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 3.197780 6.218319 20.129755 ( 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 0.001074 6.176387 23.440562 ( 0.0000, 0.0000, 0.0000) 38 O 3.199571 6.216667 22.663062 ( 0.0000, 0.0000, 0.0000) 39 O 1.236064 7.764591 21.434050 ( 0.0000, 0.0000, 0.0000) 40 O 5.161862 7.765054 21.436030 ( 0.0000, 0.0000, 0.0000) 41 O 0.002949 6.217280 25.905819 ( 0.0000, 0.0000, 0.0000) 42 O 4.420304 7.701732 24.772543 ( 0.0000, 0.0000, 0.0000) 43 O 1.977039 7.703281 24.767241 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001449 0.001356 21.482990 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199085 1.533536 21.384422 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.199083 0.003300 25.218286 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001335 1.567190 24.796440 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001239 3.122498 21.465820 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198698 4.664552 21.349291 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001224 4.664857 24.830339 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001078 6.207841 21.465902 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198890 7.795315 21.384476 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001315 7.763489 24.796520 ( 0.0000, 0.0000, 0.0000) 69 O 3.196029 0.002159 26.854028 ( 0.0000, 0.0000, 0.0000) 70 O 1.976983 1.628814 24.767343 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198562 6.248596 24.497150 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198833 3.082611 24.496875 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:36:33 -3.62 +inf -532.034084 3 1 iter: 2 03:37:31 -2.05 -2.38 -557.203407 3 1 iter: 3 03:38:29 -2.28 -1.44 -532.241206 3 1 iter: 4 03:39:27 -2.90 -2.41 -531.872068 3 1 iter: 5 03:40:24 -3.47 -2.86 -531.845878 3 1 iter: 6 03:41:21 -3.95 -3.24 -531.833858 3 1 iter: 7 03:42:19 -4.34 -3.52 -531.828857 2 1 iter: 8 03:43:16 -4.83 -3.83 -531.831201 2 1 iter: 9 03:44:13 -5.06 -3.58 -531.826618 2 1 iter: 10 03:45:11 -5.42 -4.08 -531.826865 2 1 iter: 11 03:46:08 -5.63 -4.23 -531.826992 2 1 iter: 12 03:47:05 -5.92 -4.28 -531.827555 2 1 iter: 13 03:48:02 -6.23 -4.33 -531.826804 2 1 iter: 14 03:49:00 -6.47 -4.51 -531.827477 2 1 iter: 15 03:49:57 -6.58 -4.30 -531.826639 2 1 iter: 16 03:50:55 -6.90 -4.45 -531.826856 2 1 iter: 17 03:51:52 -7.16 -4.69 -531.826827 2 1 iter: 18 03:52:50 -7.41 -4.72 -531.826850 2 1 Converged after 18 iterations. Dipole moment: (-61.159540, -49.138920, -0.364114) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.539100 Potential: -589.790307 External: +0.000000 XC: -395.035011 Entropy (-ST): -1.745489 Local: +24.332112 -------------------------- Free energy: -532.699594 Extrapolated: -531.826850 Dipole-layer corrected work functions: 5.681663, 6.786355 eV Fermi level: -6.23401 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.31416 0.46020 0 332 -6.29150 0.42660 0 333 -6.24645 0.35405 0 334 -6.15641 0.21013 1 331 -6.31379 0.45968 1 332 -6.23596 0.33659 1 333 -6.21734 0.30561 1 334 -6.18783 0.25771 No gap Forces in eV/Ang: 0 O 0.00004 0.00085 -0.33403 1 O -0.00013 -0.00014 0.46497 2 O -0.44991 0.00861 -0.65979 3 O 0.44975 0.00866 -0.65981 4 O -0.00046 -0.00397 0.09036 5 O 0.00216 0.00441 0.67385 6 O -0.01294 0.00663 -0.04855 7 O 0.01330 0.00637 -0.04764 8 O -0.00082 -0.00058 -0.05994 9 O 0.00086 0.00111 0.05014 10 O -0.01445 -0.00112 0.00635 11 O 0.00567 -0.00110 -0.00056 12 O 0.00492 -0.00623 -0.07604 13 O -0.00206 0.01229 0.05477 14 O 0.00009 -0.01006 -0.33160 15 O 0.00022 -0.01065 0.37882 16 O -0.44893 0.00000 -0.67007 17 O 0.44879 0.00003 -0.67009 18 O 0.00506 0.03698 0.09120 19 O 0.00150 0.02031 0.63817 20 O 0.00350 0.00087 -0.09664 21 O -0.00326 0.00064 -0.09586 22 O 0.00356 -0.12584 0.00743 23 O -0.00124 -0.03320 -0.09053 24 O 0.00003 -0.00416 0.03798 25 O 0.00244 -0.00382 0.03872 26 O 0.00041 0.01051 0.06703 27 O 0.08068 0.00764 -0.03793 28 O -0.07106 0.00787 -0.05506 29 O 0.00011 0.01209 -0.33169 30 O 0.00034 0.01021 0.37921 31 O -0.44991 -0.00861 -0.65982 32 O 0.44974 -0.00868 -0.65983 33 O 0.00671 -0.03548 0.08808 34 O 0.00088 -0.00554 0.63203 35 O -0.01274 -0.00501 -0.04830 36 O 0.01305 -0.00449 -0.04756 37 O 0.00381 0.14517 0.01635 38 O -0.00046 0.02838 -0.09012 39 O -0.01336 0.01030 0.00532 40 O 0.00635 0.00745 -0.00308 41 O -0.00171 -0.01859 0.05728 42 O 0.00766 -0.01341 0.05961 43 O -0.00522 -0.02038 0.06850 44 O -0.00008 -0.00021 1.41608 45 O 0.00002 0.00058 1.43305 46 O 0.00001 -0.00109 1.43310 47 Ru 0.00006 -0.00002 1.64401 48 Ru 0.00030 -0.03536 -2.38630 49 Ru 0.00000 0.00209 -0.16466 50 Ru -0.00113 -0.02589 -0.17427 51 Ru -0.00425 0.00452 -0.02560 52 Ru -0.00333 -0.00640 0.03015 53 Ti -0.00869 -0.01348 0.01590 54 Ru -0.00300 0.00990 -0.00636 55 Ru 0.00008 0.00416 1.64954 56 Ru 0.00013 -0.00014 -2.39144 57 Ru -0.00117 0.05953 -0.14640 58 Ru -0.00084 -0.00161 -0.21234 59 Ru -0.00009 -0.00383 -0.01290 60 Ru 0.00344 -0.00154 0.05547 61 Ru -0.00296 -0.00134 -0.02516 62 Ru 0.00009 -0.00406 1.64980 63 Ru 0.00029 0.03554 -2.38669 64 Ru -0.00158 -0.05599 -0.14635 65 Ru -0.00091 0.02265 -0.17529 66 Ru 0.00130 0.00774 -0.01239 67 Ru -0.00190 0.00409 0.02856 68 Ru -0.00379 -0.00940 -0.00792 69 O 0.00121 -0.00780 0.06576 70 O 0.00206 0.01112 0.06725 71 Ti -0.00270 -0.05925 0.06552 72 Ti -0.00193 0.06111 0.06390 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.197813 0.001260 20.164918 ( 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 0.000577 0.001548 23.444392 ( 0.0000, 0.0000, 0.0000) 9 O 3.198406 0.001454 22.542716 ( 0.0000, 0.0000, 0.0000) 10 O 1.235094 1.561647 21.437587 ( 0.0000, 0.0000, 0.0000) 11 O 5.161544 1.561661 21.438943 ( 0.0000, 0.0000, 0.0000) 12 O 0.002555 0.001513 25.858145 ( 0.0000, 0.0000, 0.0000) 13 O 4.423884 1.634577 24.776331 ( 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 3.198718 3.112317 20.142855 ( 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 0.001665 3.138904 23.446128 ( 0.0000, 0.0000, 0.0000) 23 O 3.199362 3.105090 22.657281 ( 0.0000, 0.0000, 0.0000) 24 O 1.257976 4.666040 21.407416 ( 0.0000, 0.0000, 0.0000) 25 O 5.140286 4.666033 21.408745 ( 0.0000, 0.0000, 0.0000) 26 O 0.002099 3.110679 25.921644 ( 0.0000, 0.0000, 0.0000) 27 O 4.391622 4.665378 24.829002 ( 0.0000, 0.0000, 0.0000) 28 O 2.007013 4.665300 24.825422 ( 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 3.198687 6.215080 20.142053 ( 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 0.001624 6.199004 23.447100 ( 0.0000, 0.0000, 0.0000) 38 O 3.199299 6.223255 22.658900 ( 0.0000, 0.0000, 0.0000) 39 O 1.235240 7.768299 21.437176 ( 0.0000, 0.0000, 0.0000) 40 O 5.161425 7.768386 21.438572 ( 0.0000, 0.0000, 0.0000) 41 O 0.001502 6.218068 25.919562 ( 0.0000, 0.0000, 0.0000) 42 O 4.424349 7.695349 24.775989 ( 0.0000, 0.0000, 0.0000) 43 O 1.972882 7.695702 24.772773 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001039 0.001579 21.480284 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198674 1.533453 21.388740 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197961 0.001518 25.235534 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001094 1.576893 24.796508 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001127 3.120933 21.463712 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198902 4.664368 21.356284 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000849 4.664146 24.834137 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001081 6.209566 21.464008 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198678 7.794948 21.388922 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000797 7.753661 24.796068 ( 0.0000, 0.0000, 0.0000) 69 O 3.196335 0.001300 26.870107 ( 0.0000, 0.0000, 0.0000) 70 O 1.973166 1.634231 24.773145 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198118 6.252621 24.495063 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198845 3.079265 24.495083 ( 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 03:54:55 -2.00 +inf -532.132197 3 1 iter: 2 03:55:53 -2.23 -2.36 -542.179679 2 1 iter: 3 03:56:51 -2.51 -1.61 -532.217647 3 1 iter: 4 03:57:49 -3.12 -2.44 -531.978653 4 1 iter: 5 03:58:46 -3.65 -2.45 -531.846507 3 1 iter: 6 03:59:44 -4.03 -2.87 -531.835118 3 1 iter: 7 04:00:41 -4.32 -3.11 -531.840051 3 1 iter: 8 04:01:39 -4.52 -3.17 -531.845225 3 1 iter: 9 04:02:36 -4.25 -2.84 -531.844233 2 1 iter: 10 04:03:34 -4.32 -3.11 -531.837733 3 1 iter: 11 04:04:31 -4.51 -3.15 -531.838705 3 1 iter: 12 04:05:28 -4.67 -3.33 -531.828521 3 1 iter: 13 04:06:26 -4.85 -3.68 -531.831498 2 1 iter: 14 04:07:23 -5.17 -3.68 -531.827558 2 1 iter: 15 04:08:20 -5.73 -3.51 -531.831277 2 1 iter: 16 04:09:18 -5.80 -3.75 -531.828436 2 1 iter: 17 04:10:15 -5.77 -3.79 -531.829970 2 1 iter: 18 04:11:12 -5.91 -3.77 -531.830073 2 1 iter: 19 04:12:10 -6.00 -4.10 -531.829939 2 1 iter: 20 04:13:07 -6.17 -4.16 -531.830360 2 1 iter: 21 04:14:05 -6.23 -4.31 -531.831359 2 1 iter: 22 04:15:02 -6.55 -4.10 -531.829960 2 1 iter: 23 04:15:59 -6.88 -4.47 -531.830612 2 1 iter: 24 04:16:57 -7.13 -4.47 -531.830786 2 1 iter: 25 04:17:54 -7.41 -4.27 -531.830556 2 1 Converged after 25 iterations. Dipole moment: (-61.065869, -48.947464, -0.360229) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.594289 Potential: -589.806315 External: +0.000000 XC: -395.051388 Entropy (-ST): -1.747583 Local: +24.306649 -------------------------- Free energy: -532.704347 Extrapolated: -531.830556 Dipole-layer corrected work functions: 5.681563, 6.774467 eV Fermi level: -6.22802 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.31015 0.46301 0 332 -6.28618 0.42763 0 333 -6.23692 0.34816 0 334 -6.15137 0.21150 1 331 -6.30755 0.45932 1 332 -6.23146 0.33907 1 333 -6.21503 0.31172 1 334 -6.18021 0.25515 No gap Forces in eV/Ang: 0 O 0.00008 0.00087 -0.33262 1 O 0.00020 0.00014 0.48332 2 O -0.44904 0.00861 -0.66011 3 O 0.44895 0.00858 -0.66019 4 O 0.00485 -0.00870 -0.27911 5 O 0.00112 0.00595 0.65529 6 O -0.02262 0.00629 -0.03589 7 O 0.02298 0.00683 -0.03470 8 O -0.00090 -0.00112 0.04235 9 O -0.00125 -0.00268 0.16512 10 O -0.01888 0.02514 -0.04088 11 O 0.02859 0.02537 -0.04999 12 O -0.00373 0.00336 -0.15734 13 O -0.16592 -0.07542 0.07352 14 O 0.00009 -0.00603 -0.33418 15 O -0.00039 -0.01129 0.39743 16 O -0.44859 0.00005 -0.67058 17 O 0.44842 0.00005 -0.67074 18 O -0.00207 -0.00588 -0.15561 19 O 0.00081 0.02276 0.64523 20 O -0.00542 0.00006 -0.08858 21 O 0.00619 0.00001 -0.08659 22 O -0.00485 -0.01931 -0.07660 23 O -0.00463 0.04801 0.08873 24 O -0.04555 0.00370 0.06125 25 O 0.04505 0.00343 0.06600 26 O 0.00004 0.06828 0.03342 27 O -0.00173 -0.01003 -0.04059 28 O -0.02111 -0.00549 -0.02004 29 O 0.00010 0.00807 -0.33367 30 O -0.00037 0.01046 0.39786 31 O -0.44902 -0.00864 -0.66017 32 O 0.44891 -0.00861 -0.66025 33 O -0.00145 0.02166 -0.14895 34 O 0.00053 -0.00899 0.64262 35 O -0.02232 -0.00457 -0.03586 36 O 0.02269 -0.00504 -0.03478 37 O -0.00301 -0.03070 -0.07443 38 O -0.00278 -0.04434 0.04397 39 O -0.01638 -0.02091 -0.04036 40 O 0.02556 -0.02294 -0.04839 41 O 0.00394 -0.07170 0.01966 42 O -0.17280 0.09101 0.08340 43 O 0.16993 0.08552 0.09068 44 O -0.00014 0.00008 1.41582 45 O -0.00003 0.00110 1.43359 46 O -0.00003 -0.00163 1.43387 47 Ru 0.00007 -0.00004 1.63909 48 Ru 0.00034 -0.03404 -2.36898 49 Ru -0.00081 0.00139 -0.07726 50 Ru -0.00106 -0.03169 -0.18318 51 Ru -0.01047 0.00560 0.06017 52 Ru -0.00418 -0.02435 -0.00302 53 Ti 0.00228 0.00520 -0.05811 54 Ru -0.00295 -0.02072 0.04252 55 Ru 0.00005 0.00487 1.64567 56 Ru 0.00046 -0.00011 -2.37826 57 Ru 0.00114 0.06953 -0.04567 58 Ru -0.00134 -0.00115 -0.21215 59 Ru -0.00174 -0.01835 0.04057 60 Ru 0.00344 -0.00080 0.01569 61 Ru 0.00335 0.00221 -0.06909 62 Ru 0.00004 -0.00481 1.64578 63 Ru 0.00034 0.03420 -2.37014 64 Ru 0.00108 -0.06626 -0.05059 65 Ru -0.00103 0.02764 -0.18326 66 Ru -0.00053 0.02846 0.04056 67 Ru -0.00437 0.02629 -0.00630 68 Ru -0.00098 0.03190 0.05033 69 O -0.00572 -0.00527 0.02665 70 O 0.17515 -0.06282 0.07970 71 Ti 0.00374 -0.13296 0.04773 72 Ti -0.00405 0.11466 0.02938 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.198042 0.001182 20.158276 ( 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 0.000558 0.001531 23.447307 ( 0.0000, 0.0000, 0.0000) 9 O 3.198398 0.001454 22.545062 ( 0.0000, 0.0000, 0.0000) 10 O 1.234994 1.562797 21.436299 ( 0.0000, 0.0000, 0.0000) 11 O 5.162160 1.562703 21.437685 ( 0.0000, 0.0000, 0.0000) 12 O 0.002364 0.001661 25.861176 ( 0.0000, 0.0000, 0.0000) 13 O 4.421393 1.631890 24.776295 ( 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 3.198479 3.111870 20.137796 ( 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 0.001463 3.144634 23.443708 ( 0.0000, 0.0000, 0.0000) 23 O 3.199525 3.107753 22.657401 ( 0.0000, 0.0000, 0.0000) 24 O 1.257327 4.666282 21.407439 ( 0.0000, 0.0000, 0.0000) 25 O 5.140758 4.666264 21.408701 ( 0.0000, 0.0000, 0.0000) 26 O 0.002370 3.112263 25.918306 ( 0.0000, 0.0000, 0.0000) 27 O 4.390891 4.665202 24.833870 ( 0.0000, 0.0000, 0.0000) 28 O 2.007469 4.665226 24.830643 ( 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 3.198399 6.215937 20.137277 ( 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 0.001436 6.191974 23.444486 ( 0.0000, 0.0000, 0.0000) 38 O 3.199353 6.220746 22.658186 ( 0.0000, 0.0000, 0.0000) 39 O 1.235152 7.766832 21.435952 ( 0.0000, 0.0000, 0.0000) 40 O 5.161921 7.767034 21.437421 ( 0.0000, 0.0000, 0.0000) 41 O 0.002036 6.216797 25.916476 ( 0.0000, 0.0000, 0.0000) 42 O 4.421595 7.698480 24.775958 ( 0.0000, 0.0000, 0.0000) 43 O 1.975725 7.699131 24.772187 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001061 0.001585 21.482059 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198739 1.533208 21.386883 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198290 0.002054 25.230766 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001131 1.574234 24.797060 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001140 3.121373 21.464873 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198873 4.664379 21.353593 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000968 4.664404 24.832857 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001068 6.209210 21.465096 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198683 7.795354 21.386966 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000937 7.756485 24.796845 ( 0.0000, 0.0000, 0.0000) 69 O 3.196269 0.001466 26.866167 ( 0.0000, 0.0000, 0.0000) 70 O 1.976012 1.631678 24.772380 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198269 6.249558 24.496584 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198787 3.081938 24.496429 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:20:03 -2.86 +inf -532.288559 3 1 iter: 2 04:21:01 -1.72 -2.22 -579.628748 4 1 iter: 3 04:21:59 -2.25 -1.29 -538.840862 4 1 iter: 4 04:22:57 -2.11 -1.72 -531.906471 3 1 iter: 5 04:23:54 -2.98 -2.84 -531.902933 3 1 iter: 6 04:24:52 -3.54 -2.72 -531.883830 3 1 iter: 7 04:25:49 -3.57 -2.92 -531.837026 3 1 iter: 8 04:26:47 -4.31 -2.98 -531.840449 3 1 iter: 9 04:27:45 -4.66 -3.48 -531.842133 2 1 iter: 10 04:28:42 -4.66 -3.40 -531.832509 2 1 iter: 11 04:29:40 -4.85 -3.37 -531.833722 2 1 iter: 12 04:30:37 -5.11 -3.78 -531.839369 3 1 iter: 13 04:31:35 -5.25 -3.60 -531.835171 3 1 iter: 14 04:32:32 -5.57 -4.01 -531.837413 2 1 iter: 15 04:33:30 -5.83 -3.87 -531.836892 2 1 iter: 16 04:34:27 -6.07 -3.97 -531.833891 2 1 iter: 17 04:35:25 -6.31 -3.78 -531.835958 2 1 iter: 18 04:36:22 -6.68 -4.21 -531.835029 2 1 iter: 19 04:37:20 -6.84 -4.39 -531.835074 2 1 iter: 20 04:38:17 -7.02 -4.49 -531.834867 2 1 iter: 21 04:39:15 -7.48 -4.54 -531.835051 2 1 Converged after 21 iterations. Dipole moment: (-61.091783, -48.989078, -0.362349) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.220836 Potential: -589.511092 External: +0.000000 XC: -394.980324 Entropy (-ST): -1.747908 Local: +24.309483 -------------------------- Free energy: -532.709004 Extrapolated: -531.835051 Dipole-layer corrected work functions: 5.682168, 6.781505 eV Fermi level: -6.23184 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.31333 0.46211 0 332 -6.28967 0.42712 0 333 -6.24197 0.35021 0 334 -6.15454 0.21056 1 331 -6.31099 0.45877 1 332 -6.23426 0.33737 1 333 -6.21597 0.30695 1 334 -6.18207 0.25206 No gap Forces in eV/Ang: 0 O 0.00008 0.00090 -0.33311 1 O 0.00002 -0.00004 0.47487 2 O -0.45021 0.00842 -0.65993 3 O 0.45010 0.00843 -0.65999 4 O 0.00128 -0.00466 -0.08389 5 O 0.00134 0.00567 0.66663 6 O -0.01890 0.00715 -0.03976 7 O 0.01924 0.00744 -0.03855 8 O -0.00204 -0.00067 0.00615 9 O -0.00108 -0.00102 0.09989 10 O -0.00524 0.00822 -0.02214 11 O 0.00443 0.00922 -0.03084 12 O 0.00244 0.00259 -0.12457 13 O -0.07149 -0.01157 0.06211 14 O 0.00010 -0.00706 -0.33346 15 O -0.00020 -0.01095 0.38959 16 O -0.44959 0.00003 -0.67025 17 O 0.44945 0.00004 -0.67035 18 O 0.00146 -0.00386 -0.06487 19 O 0.00108 0.02349 0.64666 20 O -0.00191 0.00043 -0.09149 21 O 0.00239 0.00034 -0.08988 22 O -0.00184 -0.10743 -0.01916 23 O -0.00605 0.00935 0.08147 24 O -0.02708 0.00108 0.05071 25 O 0.02948 0.00076 0.05452 26 O 0.00002 0.02562 0.03170 27 O 0.00424 -0.00287 -0.05985 28 O -0.01796 -0.00014 -0.04832 29 O 0.00011 0.00927 -0.33320 30 O -0.00015 0.01040 0.38984 31 O -0.45020 -0.00843 -0.65996 32 O 0.45009 -0.00844 -0.66002 33 O 0.00203 0.01026 -0.05903 34 O 0.00075 -0.00877 0.64279 35 O -0.01857 -0.00548 -0.03993 36 O 0.01888 -0.00568 -0.03882 37 O -0.00172 0.03249 -0.03230 38 O -0.00439 -0.01120 0.06407 39 O -0.00443 -0.00258 -0.02223 40 O 0.00440 -0.00554 -0.03059 41 O 0.00077 -0.03045 0.02198 42 O -0.07549 0.01728 0.06904 43 O 0.07537 0.01215 0.08058 44 O -0.00012 -0.00005 1.41362 45 O -0.00002 0.00085 1.43131 46 O -0.00003 -0.00137 1.43152 47 Ru 0.00007 -0.00005 1.64124 48 Ru 0.00033 -0.03512 -2.37938 49 Ru -0.00037 0.00163 -0.12999 50 Ru -0.00098 -0.03067 -0.17783 51 Ru -0.00492 0.00268 0.02212 52 Ru -0.00169 -0.01960 0.01295 53 Ti -0.00064 -0.00020 -0.00518 54 Ru -0.00162 0.02138 0.00908 55 Ru 0.00005 0.00434 1.64767 56 Ru 0.00036 -0.00012 -2.38592 57 Ru 0.00049 0.06577 -0.09403 58 Ru -0.00107 -0.00135 -0.21079 59 Ru -0.00054 -0.01538 0.00515 60 Ru 0.00187 -0.00028 0.01797 61 Ru -0.00026 -0.00222 -0.06743 62 Ru 0.00004 -0.00424 1.64786 63 Ru 0.00033 0.03526 -2.38015 64 Ru 0.00036 -0.06244 -0.09657 65 Ru -0.00090 0.02671 -0.17809 66 Ru 0.00036 0.02091 0.00590 67 Ru -0.00142 0.02170 0.01169 68 Ru -0.00200 -0.01816 0.00946 69 O -0.00870 -0.00390 0.02361 70 O 0.07761 -0.00287 0.07483 71 Ti 0.00151 -0.05891 0.00651 72 Ti -0.00179 0.04967 0.00036 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.198066 0.001069 20.156655 ( 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 0.000550 0.001488 23.447462 ( 0.0000, 0.0000, 0.0000) 9 O 3.198359 0.001455 22.546289 ( 0.0000, 0.0000, 0.0000) 10 O 1.234662 1.562858 21.436234 ( 0.0000, 0.0000, 0.0000) 11 O 5.162362 1.562776 21.437430 ( 0.0000, 0.0000, 0.0000) 12 O 0.002424 0.001620 25.856874 ( 0.0000, 0.0000, 0.0000) 13 O 4.419925 1.631484 24.777660 ( 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 3.198529 3.112111 20.137159 ( 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 0.001456 3.141581 23.443670 ( 0.0000, 0.0000, 0.0000) 23 O 3.199363 3.107626 22.656782 ( 0.0000, 0.0000, 0.0000) 24 O 1.256888 4.666266 21.408443 ( 0.0000, 0.0000, 0.0000) 25 O 5.141193 4.666244 21.409808 ( 0.0000, 0.0000, 0.0000) 26 O 0.002321 3.112930 25.921363 ( 0.0000, 0.0000, 0.0000) 27 O 4.391561 4.665195 24.830835 ( 0.0000, 0.0000, 0.0000) 28 O 2.006686 4.665270 24.827707 ( 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 3.198473 6.215820 20.136683 ( 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 0.001435 6.193921 23.444362 ( 0.0000, 0.0000, 0.0000) 38 O 3.199228 6.220837 22.657226 ( 0.0000, 0.0000, 0.0000) 39 O 1.234844 7.766948 21.435884 ( 0.0000, 0.0000, 0.0000) 40 O 5.162119 7.767093 21.437161 ( 0.0000, 0.0000, 0.0000) 41 O 0.001954 6.215923 25.919208 ( 0.0000, 0.0000, 0.0000) 42 O 4.420090 7.698980 24.777445 ( 0.0000, 0.0000, 0.0000) 43 O 1.977245 7.699424 24.774096 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000916 0.001662 21.483076 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198649 1.532809 21.386848 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198194 0.001916 25.233559 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001083 1.576195 24.797637 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.001105 3.120972 21.465177 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198915 4.664318 21.353614 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000935 4.664321 24.832767 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001052 6.209770 21.465426 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198612 7.795764 21.386897 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000860 7.754637 24.797403 ( 0.0000, 0.0000, 0.0000) 69 O 3.196194 0.001307 26.868981 ( 0.0000, 0.0000, 0.0000) 70 O 1.977628 1.631462 24.774197 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198259 6.248504 24.496718 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198745 3.082800 24.496485 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:41:21 -3.47 +inf -532.041315 3 1 iter: 2 04:42:19 -2.28 -2.49 -548.960258 3 1 iter: 3 04:43:17 -2.50 -1.55 -531.889460 4 1 iter: 4 04:44:14 -3.12 -2.64 -531.853667 3 1 iter: 5 04:45:12 -3.83 -3.12 -531.837275 3 1 iter: 6 04:46:10 -4.16 -3.36 -531.840953 2 1 iter: 7 04:47:07 -4.70 -3.80 -531.838958 2 1 iter: 8 04:48:05 -5.06 -3.85 -531.837573 2 1 iter: 9 04:49:02 -5.35 -3.69 -531.838696 2 1 iter: 10 04:49:59 -5.54 -4.00 -531.839169 2 1 iter: 11 04:50:57 -5.96 -3.92 -531.838456 2 1 iter: 12 04:51:54 -6.01 -4.03 -531.838290 2 1 iter: 13 04:52:51 -6.07 -4.26 -531.839201 2 1 iter: 14 04:53:49 -6.58 -4.20 -531.838169 2 1 iter: 15 04:54:46 -6.83 -4.47 -531.838361 2 1 iter: 16 04:55:43 -7.02 -4.59 -531.838451 2 1 iter: 17 04:56:41 -7.12 -4.73 -531.838666 2 1 iter: 18 04:57:38 -7.52 -4.81 -531.838505 1 1 Converged after 18 iterations. Dipole moment: (-61.072605, -48.959834, -0.363488) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.049178 Potential: -589.375429 External: +0.000000 XC: -394.947735 Entropy (-ST): -1.746513 Local: +24.308738 -------------------------- Free energy: -532.711762 Extrapolated: -531.838505 Dipole-layer corrected work functions: 5.681915, 6.784707 eV Fermi level: -6.23331 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.31505 0.46246 0 332 -6.29148 0.42764 0 333 -6.24354 0.35037 0 334 -6.15610 0.21068 1 331 -6.31261 0.45899 1 332 -6.23581 0.33750 1 333 -6.21991 0.31103 1 334 -6.18514 0.25457 No gap Forces in eV/Ang: 0 O 0.00009 0.00105 -0.33311 1 O -0.00001 -0.00009 0.47302 2 O -0.45028 0.00839 -0.66048 3 O 0.45018 0.00838 -0.66055 4 O 0.00018 -0.00149 -0.04525 5 O 0.00110 0.00616 0.66767 6 O -0.01807 0.00769 -0.04147 7 O 0.01843 0.00810 -0.04010 8 O -0.00175 -0.00085 0.01067 9 O -0.00212 -0.00164 0.09323 10 O 0.00704 0.00354 -0.02403 11 O -0.00786 0.00516 -0.03107 12 O -0.00415 0.00342 -0.10993 13 O -0.03994 -0.00077 0.05788 14 O 0.00010 -0.00664 -0.33395 15 O -0.00025 -0.01081 0.38780 16 O -0.44981 0.00003 -0.67085 17 O 0.44968 0.00003 -0.67096 18 O 0.00080 -0.01048 -0.05234 19 O 0.00107 0.02518 0.64820 20 O -0.00111 0.00043 -0.09330 21 O 0.00164 0.00037 -0.09153 22 O -0.00241 -0.08078 -0.02209 23 O -0.00569 0.00599 0.09383 24 O -0.02948 0.00148 0.05106 25 O 0.03229 0.00102 0.05488 26 O 0.00031 0.02992 0.03001 27 O 0.00151 -0.00408 -0.05035 28 O -0.01537 -0.00214 -0.03559 29 O 0.00010 0.00901 -0.33378 30 O -0.00021 0.01033 0.38803 31 O -0.45028 -0.00839 -0.66052 32 O 0.45017 -0.00838 -0.66058 33 O 0.00117 0.01403 -0.04626 34 O 0.00083 -0.00943 0.64484 35 O -0.01769 -0.00602 -0.04190 36 O 0.01802 -0.00638 -0.04059 37 O -0.00174 0.02852 -0.02672 38 O -0.00471 -0.00718 0.08588 39 O 0.00717 0.00079 -0.02308 40 O -0.00714 -0.00218 -0.02980 41 O 0.00063 -0.02875 0.02068 42 O -0.04416 0.00137 0.06260 43 O 0.04413 -0.00273 0.07363 44 O -0.00011 -0.00006 1.41737 45 O -0.00003 0.00106 1.43504 46 O -0.00003 -0.00157 1.43525 47 Ru 0.00006 -0.00003 1.64176 48 Ru 0.00034 -0.03509 -2.37945 49 Ru -0.00016 0.00158 -0.13238 50 Ru -0.00092 -0.03272 -0.17613 51 Ru -0.00329 0.00270 0.00735 52 Ru -0.00162 -0.01391 0.00559 53 Ti -0.00012 0.00156 -0.01330 54 Ru -0.00058 0.00749 0.01574 55 Ru 0.00003 0.00435 1.64833 56 Ru 0.00038 -0.00012 -2.38533 57 Ru 0.00052 0.06546 -0.09008 58 Ru -0.00100 -0.00145 -0.20926 59 Ru -0.00029 -0.00699 0.00265 60 Ru 0.00055 0.00228 0.01295 61 Ru 0.00035 -0.00541 -0.06583 62 Ru 0.00003 -0.00425 1.64852 63 Ru 0.00034 0.03524 -2.38006 64 Ru 0.00040 -0.06199 -0.09255 65 Ru -0.00084 0.02849 -0.17644 66 Ru 0.00049 0.00635 0.00299 67 Ru -0.00154 0.01475 0.00537 68 Ru -0.00016 -0.00724 0.01452 69 O -0.00657 -0.00370 0.03838 70 O 0.04520 0.00861 0.06807 71 Ti 0.00197 -0.03281 -0.01060 72 Ti -0.00106 0.02465 -0.01167 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.198130 0.000709 20.152860 ( 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 0.000452 0.001278 23.446341 ( 0.0000, 0.0000, 0.0000) 9 O 3.198217 0.001378 22.554537 ( 0.0000, 0.0000, 0.0000) 10 O 1.234199 1.562767 21.435342 ( 0.0000, 0.0000, 0.0000) 11 O 5.162212 1.562844 21.435572 ( 0.0000, 0.0000, 0.0000) 12 O 0.002347 0.001518 25.838763 ( 0.0000, 0.0000, 0.0000) 13 O 4.415010 1.631304 24.784765 ( 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 3.198851 3.113090 20.136380 ( 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 0.001366 3.127415 23.442436 ( 0.0000, 0.0000, 0.0000) 23 O 3.198580 3.106548 22.658238 ( 0.0000, 0.0000, 0.0000) 24 O 1.254399 4.666137 21.414186 ( 0.0000, 0.0000, 0.0000) 25 O 5.143877 4.666096 21.416029 ( 0.0000, 0.0000, 0.0000) 26 O 0.002114 3.115862 25.932427 ( 0.0000, 0.0000, 0.0000) 27 O 4.394218 4.665105 24.818569 ( 0.0000, 0.0000, 0.0000) 28 O 2.003247 4.665358 24.816253 ( 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 3.198915 6.215269 20.136099 ( 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 0.001447 6.203762 23.443176 ( 0.0000, 0.0000, 0.0000) 38 O 3.198632 6.221806 22.657725 ( 0.0000, 0.0000, 0.0000) 39 O 1.234458 7.767965 21.435018 ( 0.0000, 0.0000, 0.0000) 40 O 5.162040 7.767719 21.435301 ( 0.0000, 0.0000, 0.0000) 41 O 0.001552 6.212359 25.928682 ( 0.0000, 0.0000, 0.0000) 42 O 4.415030 7.699304 24.785173 ( 0.0000, 0.0000, 0.0000) 43 O 1.982345 7.698769 24.783739 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000291 0.002057 21.484968 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198255 1.531184 21.388382 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197689 0.001280 25.242212 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000876 1.583152 24.799907 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000992 3.119231 21.465630 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199131 4.664227 21.356073 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000780 4.663686 24.829829 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001052 6.211882 21.465994 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198316 7.797355 21.388362 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000569 7.748019 24.799493 ( 0.0000, 0.0000, 0.0000) 69 O 3.195654 0.000501 26.879594 ( 0.0000, 0.0000, 0.0000) 70 O 1.983113 1.632187 24.783314 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198237 6.244910 24.497842 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198559 3.085565 24.497457 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:59:44 -2.36 +inf -531.905300 3 1 iter: 2 05:00:42 -3.02 -2.85 -532.113494 3 1 iter: 3 05:01:39 -3.11 -2.49 -533.083446 4 1 iter: 4 05:02:37 -3.35 -2.03 -531.891724 2 1 iter: 5 05:03:34 -3.97 -2.76 -531.865765 3 1 iter: 6 05:04:31 -4.44 -3.17 -531.861723 3 1 iter: 7 05:05:29 -4.70 -3.23 -531.856341 2 1 iter: 8 05:06:27 -4.89 -3.36 -531.853338 3 1 iter: 9 05:07:24 -5.06 -3.50 -531.854447 2 1 iter: 10 05:08:21 -4.85 -3.47 -531.844262 3 1 iter: 11 05:09:19 -5.24 -3.26 -531.847259 3 1 iter: 12 05:10:16 -5.68 -3.41 -531.847408 2 1 iter: 13 05:11:13 -5.90 -3.89 -531.846400 2 1 iter: 14 05:12:11 -5.88 -3.67 -531.848001 2 1 iter: 15 05:13:08 -6.03 -4.06 -531.848180 2 1 iter: 16 05:14:06 -6.63 -4.14 -531.848313 2 1 iter: 17 05:15:03 -6.62 -4.29 -531.848386 2 1 iter: 18 05:16:01 -6.40 -4.02 -531.849087 2 1 iter: 19 05:16:58 -6.83 -4.49 -531.847760 2 1 iter: 20 05:17:55 -6.85 -4.13 -531.849046 2 1 iter: 21 05:18:53 -7.17 -4.55 -531.848887 2 1 iter: 22 05:19:50 -7.29 -4.70 -531.848907 2 1 iter: 23 05:20:47 -7.62 -4.68 -531.848750 2 1 Converged after 23 iterations. Dipole moment: (-60.970057, -48.833861, -0.368956) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +428.338819 Potential: -588.798912 External: +0.000000 XC: -394.811132 Entropy (-ST): -1.738910 Local: +24.291931 -------------------------- Free energy: -532.718205 Extrapolated: -531.848750 Dipole-layer corrected work functions: 5.682418, 6.801798 eV Fermi level: -6.24211 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.32573 0.46512 0 332 -6.30196 0.43021 0 333 -6.25184 0.34954 0 334 -6.16494 0.21075 1 331 -6.32169 0.45939 1 332 -6.24684 0.34122 1 333 -6.24305 0.33491 1 334 -6.19806 0.26109 Gap: 0.045 eV Transition (v -> c): (s=0, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00018 0.00156 -0.33098 1 O -0.00012 -0.00024 0.46992 2 O -0.44922 0.00834 -0.66104 3 O 0.44914 0.00831 -0.66115 4 O -0.00260 0.00645 0.05171 5 O 0.00012 0.00790 0.66284 6 O -0.01577 0.00890 -0.04423 7 O 0.01617 0.00968 -0.04240 8 O -0.00084 -0.00152 0.01309 9 O -0.00321 -0.00276 -0.00106 10 O 0.03927 -0.00759 -0.02160 11 O -0.03933 -0.00463 -0.01911 12 O -0.00575 0.01391 -0.04484 13 O 0.05731 0.03098 0.05040 14 O 0.00008 -0.00424 -0.33515 15 O -0.00053 -0.01005 0.38647 16 O -0.44894 0.00001 -0.67122 17 O 0.44886 -0.00000 -0.67138 18 O -0.00188 -0.02242 -0.00353 19 O 0.00106 0.03546 0.65328 20 O -0.00050 0.00055 -0.09614 21 O 0.00119 0.00060 -0.09394 22 O -0.00102 -0.04172 0.01123 23 O -0.00080 0.00033 0.05755 24 O -0.02119 0.00238 0.03421 25 O 0.01328 0.00352 0.02514 26 O 0.00097 0.03861 -0.00602 27 O 0.00855 -0.00879 0.00349 28 O -0.01169 -0.00986 0.01492 29 O 0.00007 0.00719 -0.33511 30 O -0.00056 0.00978 0.38654 31 O -0.44923 -0.00829 -0.66107 32 O 0.44914 -0.00824 -0.66118 33 O -0.00232 0.01842 -0.00001 34 O 0.00110 -0.01611 0.65130 35 O -0.01534 -0.00732 -0.04510 36 O 0.01574 -0.00818 -0.04324 37 O -0.00353 0.05840 0.02125 38 O -0.00130 -0.00063 0.07820 39 O 0.03606 0.00696 -0.01840 40 O -0.03600 0.00443 -0.01552 41 O 0.00188 -0.01594 -0.02037 42 O 0.05040 -0.02750 0.05348 43 O -0.05409 -0.02902 0.05528 44 O -0.00012 -0.00010 1.41582 45 O -0.00006 0.00190 1.43268 46 O -0.00006 -0.00241 1.43295 47 Ru 0.00007 0.00008 1.63943 48 Ru 0.00038 -0.03471 -2.38446 49 Ru 0.00054 0.00109 -0.14545 50 Ru -0.00086 -0.04095 -0.17436 51 Ru 0.00404 -0.00103 -0.00300 52 Ru 0.00076 -0.00553 -0.00276 53 Ti 0.00317 0.00710 0.07595 54 Ru 0.00246 0.02804 0.00695 55 Ru -0.00001 0.00460 1.64680 56 Ru 0.00047 -0.00016 -2.38826 57 Ru 0.00157 0.06625 -0.07878 58 Ru -0.00103 -0.00166 -0.20687 59 Ru 0.00107 -0.02228 -0.01819 60 Ru -0.00396 0.00369 -0.01725 61 Ru -0.00049 -0.00975 -0.05410 62 Ru -0.00002 -0.00454 1.64697 63 Ru 0.00039 0.03491 -2.38461 64 Ru 0.00170 -0.06217 -0.08003 65 Ru -0.00089 0.03552 -0.17389 66 Ru 0.00065 0.00818 -0.01796 67 Ru 0.00059 0.00875 -0.00273 68 Ru 0.00341 -0.03588 0.00243 69 O 0.00641 -0.00016 -0.04733 70 O -0.06132 0.03627 0.05064 71 Ti 0.00155 0.05697 -0.02968 72 Ti 0.00143 -0.06246 -0.01993 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.198076 0.000601 20.153686 ( 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 0.000379 0.001141 23.444307 ( 0.0000, 0.0000, 0.0000) 9 O 3.198146 0.001272 22.559114 ( 0.0000, 0.0000, 0.0000) 10 O 1.234600 1.562287 21.434780 ( 0.0000, 0.0000, 0.0000) 11 O 5.161325 1.562548 21.434458 ( 0.0000, 0.0000, 0.0000) 12 O 0.002312 0.001655 25.827219 ( 0.0000, 0.0000, 0.0000) 13 O 4.413793 1.632619 24.789999 ( 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 3.199115 3.113704 20.138055 ( 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 0.001364 3.116746 23.442309 ( 0.0000, 0.0000, 0.0000) 23 O 3.198093 3.105108 22.660304 ( 0.0000, 0.0000, 0.0000) 24 O 1.252832 4.665995 21.418285 ( 0.0000, 0.0000, 0.0000) 25 O 5.145488 4.665978 21.420221 ( 0.0000, 0.0000, 0.0000) 26 O 0.001930 3.117689 25.938686 ( 0.0000, 0.0000, 0.0000) 27 O 4.396176 4.664962 24.810873 ( 0.0000, 0.0000, 0.0000) 28 O 2.000858 4.665254 24.809086 ( 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 3.199266 6.214746 20.137800 ( 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 0.001466 6.212931 23.443401 ( 0.0000, 0.0000, 0.0000) 38 O 3.198296 6.223166 22.659817 ( 0.0000, 0.0000, 0.0000) 39 O 1.234854 7.769123 21.434493 ( 0.0000, 0.0000, 0.0000) 40 O 5.161287 7.768547 21.434195 ( 0.0000, 0.0000, 0.0000) 41 O 0.001201 6.210454 25.933656 ( 0.0000, 0.0000, 0.0000) 42 O 4.413737 7.698088 24.790898 ( 0.0000, 0.0000, 0.0000) 43 O 1.983542 7.696833 24.790698 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000037 0.002281 21.484990 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198021 1.530180 21.390473 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197314 0.000819 25.248805 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000760 1.588055 24.800960 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000947 3.117532 21.465056 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199239 4.664214 21.358848 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000635 4.663106 24.827104 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001082 6.213574 21.465518 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198164 7.798341 21.390440 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000393 7.743164 24.800337 ( 0.0000, 0.0000, 0.0000) 69 O 3.195444 -0.000042 26.884950 ( 0.0000, 0.0000, 0.0000) 70 O 1.984427 1.634017 24.789909 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198190 6.244225 24.498118 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198473 3.085784 24.497823 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:22:54 -2.69 +inf -532.027097 3 1 iter: 2 05:23:51 -2.33 -2.55 -544.965868 3 1 iter: 3 05:24:49 -2.57 -1.59 -531.868309 4 1 iter: 4 05:25:47 -3.21 -2.91 -531.873544 3 1 iter: 5 05:26:44 -3.88 -3.12 -531.854563 3 1 iter: 6 05:27:42 -4.22 -3.29 -531.860675 3 1 iter: 7 05:28:39 -4.76 -3.42 -531.855795 2 1 iter: 8 05:29:37 -5.05 -3.56 -531.853567 2 1 iter: 9 05:30:34 -5.21 -3.41 -531.856939 2 1 iter: 10 05:31:31 -5.57 -3.64 -531.855769 2 1 iter: 11 05:32:29 -5.55 -3.75 -531.853131 3 1 iter: 12 05:33:27 -5.47 -3.64 -531.854154 3 1 iter: 13 05:34:24 -5.64 -4.01 -531.854888 2 1 iter: 14 05:35:21 -6.06 -4.03 -531.853563 2 1 iter: 15 05:36:19 -6.47 -4.02 -531.854449 2 1 iter: 16 05:37:16 -6.58 -4.34 -531.854788 2 1 iter: 17 05:38:14 -7.00 -4.42 -531.854163 2 1 iter: 18 05:39:11 -7.09 -4.38 -531.854642 2 1 iter: 19 05:40:09 -7.19 -4.45 -531.855016 2 1 iter: 20 05:41:06 -7.46 -4.38 -531.854593 2 1 Converged after 20 iterations. Dipole moment: (-60.903923, -48.768081, -0.370400) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +428.272823 Potential: -588.736312 External: +0.000000 XC: -394.808539 Entropy (-ST): -1.732716 Local: +24.283793 -------------------------- Free energy: -532.720950 Extrapolated: -531.854593 Dipole-layer corrected work functions: 5.682287, 6.806048 eV Fermi level: -6.24417 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.32996 0.46816 0 332 -6.30546 0.43241 0 333 -6.25303 0.34809 0 334 -6.16695 0.21067 1 331 -6.32421 0.46004 1 332 -6.26040 0.36033 1 333 -6.24620 0.33672 1 334 -6.20138 0.26308 Gap: 0.045 eV Transition (v -> c): (s=0, k=2, n=333, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=334, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00023 0.00168 -0.32935 1 O -0.00010 -0.00030 0.47338 2 O -0.44949 0.00837 -0.66072 3 O 0.44942 0.00831 -0.66084 4 O -0.00311 0.00872 0.05429 5 O -0.00030 0.00906 0.65762 6 O -0.01657 0.00948 -0.04378 7 O 0.01700 0.01064 -0.04146 8 O 0.00082 -0.00316 0.01341 9 O -0.00248 -0.00249 -0.05904 10 O 0.04465 -0.01182 -0.02716 11 O -0.04170 -0.00939 -0.01941 12 O -0.00453 0.00775 -0.02544 13 O 0.07527 0.02235 0.05524 14 O 0.00008 -0.00254 -0.33539 15 O -0.00075 -0.00980 0.38983 16 O -0.44942 0.00002 -0.67080 17 O 0.44938 0.00000 -0.67100 18 O -0.00459 -0.02530 -0.00545 19 O 0.00138 0.04182 0.65570 20 O -0.00157 0.00057 -0.09561 21 O 0.00239 0.00074 -0.09270 22 O -0.00375 -0.00584 0.03758 23 O 0.00228 0.00360 0.00791 24 O -0.01307 0.00570 0.01203 25 O 0.00191 0.00599 0.00309 26 O -0.00568 0.05407 0.01295 27 O -0.00015 -0.00682 0.04492 28 O 0.00226 -0.00886 0.05243 29 O 0.00006 0.00568 -0.33530 30 O -0.00083 0.00960 0.38973 31 O -0.44951 -0.00832 -0.66073 32 O 0.44944 -0.00823 -0.66086 33 O -0.00561 0.02112 -0.00183 34 O 0.00176 -0.02161 0.65503 35 O -0.01604 -0.00795 -0.04500 36 O 0.01649 -0.00932 -0.04256 37 O -0.00678 0.02492 0.03986 38 O 0.00119 0.00015 0.03076 39 O 0.04071 0.00701 -0.02261 40 O -0.03858 0.00559 -0.01348 41 O 0.00043 -0.03277 -0.01860 42 O 0.06271 -0.02651 0.05249 43 O -0.06554 -0.02058 0.04993 44 O -0.00012 -0.00016 1.41691 45 O -0.00007 0.00234 1.43294 46 O -0.00007 -0.00278 1.43321 47 Ru 0.00006 0.00007 1.64009 48 Ru 0.00040 -0.03398 -2.38230 49 Ru 0.00058 0.00095 -0.13320 50 Ru -0.00074 -0.04537 -0.17638 51 Ru 0.00583 -0.00247 -0.00048 52 Ru 0.00145 -0.00312 -0.01364 53 Ti 0.00624 0.01210 0.02686 54 Ru 0.00342 0.02129 0.00785 55 Ru -0.00004 0.00497 1.64792 56 Ru 0.00056 -0.00015 -2.38603 57 Ru 0.00223 0.06692 -0.05405 58 Ru -0.00102 -0.00150 -0.20482 59 Ru 0.00021 -0.01671 -0.01813 60 Ru -0.00623 0.00311 -0.04038 61 Ru -0.00028 -0.01122 -0.04721 62 Ru -0.00005 -0.00489 1.64808 63 Ru 0.00042 0.03417 -2.38238 64 Ru 0.00246 -0.06280 -0.05534 65 Ru -0.00082 0.03941 -0.17541 66 Ru -0.00056 0.00591 -0.01691 67 Ru 0.00087 0.00674 -0.01245 68 Ru 0.00464 -0.02169 0.00254 69 O 0.01343 0.00361 -0.01978 70 O -0.08231 0.01729 0.04682 71 Ti 0.00221 0.07117 -0.00009 72 Ti 0.00247 -0.07439 0.00764 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.197983 0.000675 20.155828 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.000354 0.001014 23.442851 ( 0.0000, 0.0000, 0.0000) 9 O 3.198100 0.001167 22.560599 ( 0.0000, 0.0000, 0.0000) 10 O 1.235559 1.561789 21.434025 ( 0.0000, 0.0000, 0.0000) 11 O 5.160116 1.562198 21.433514 ( 0.0000, 0.0000, 0.0000) 12 O 0.002270 0.001823 25.820265 ( 0.0000, 0.0000, 0.0000) 13 O 4.414568 1.633836 24.794143 ( 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 3.199219 3.113835 20.139580 ( 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 0.001307 3.110188 23.442988 ( 0.0000, 0.0000, 0.0000) 23 O 3.197868 3.104165 22.661660 ( 0.0000, 0.0000, 0.0000) 24 O 1.251846 4.665993 21.420890 ( 0.0000, 0.0000, 0.0000) 25 O 5.146334 4.665992 21.422719 ( 0.0000, 0.0000, 0.0000) 26 O 0.001684 3.119619 25.942148 ( 0.0000, 0.0000, 0.0000) 27 O 4.397590 4.664806 24.807565 ( 0.0000, 0.0000, 0.0000) 28 O 1.999271 4.665065 24.806140 ( 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 3.199410 6.214589 20.139355 ( 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 0.001370 6.219063 23.444294 ( 0.0000, 0.0000, 0.0000) 38 O 3.198154 6.224141 22.661648 ( 0.0000, 0.0000, 0.0000) 39 O 1.235746 7.769973 21.433827 ( 0.0000, 0.0000, 0.0000) 40 O 5.160214 7.769168 21.433345 ( 0.0000, 0.0000, 0.0000) 41 O 0.000975 6.208788 25.935746 ( 0.0000, 0.0000, 0.0000) 42 O 4.414281 7.696838 24.795296 ( 0.0000, 0.0000, 0.0000) 43 O 1.982883 7.695265 24.795756 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000135 0.002372 21.484617 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197911 1.529583 21.391808 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197175 0.000711 25.252504 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000733 1.591171 24.801668 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000920 3.116264 21.464239 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199207 4.664249 21.360268 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000531 4.662579 24.824756 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001091 6.214703 21.464787 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198097 7.798972 21.391803 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000351 7.740108 24.800836 ( 0.0000, 0.0000, 0.0000) 69 O 3.195561 -0.000300 26.887498 ( 0.0000, 0.0000, 0.0000) 70 O 1.983527 1.635354 24.794711 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198189 6.244662 24.498019 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198463 3.085041 24.497931 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:43:13 -3.05 +inf -532.088103 3 1 iter: 2 05:44:11 -2.20 -2.47 -550.080992 35 1 iter: 3 05:45:08 -2.44 -1.54 -531.998652 4 1 iter: 4 05:46:05 -2.99 -2.48 -531.873592 3 1 iter: 5 05:47:03 -3.71 -2.99 -531.859511 3 1 iter: 6 05:48:01 -4.03 -3.21 -531.860431 2 1 iter: 7 05:48:58 -4.63 -3.62 -531.858246 2 1 iter: 8 05:49:56 -4.92 -3.55 -531.857530 2 1 iter: 9 05:50:53 -5.24 -3.62 -531.858624 2 1 iter: 10 05:51:50 -5.41 -3.88 -531.859564 2 1 iter: 11 05:52:48 -5.78 -3.72 -531.857937 3 1 iter: 12 05:53:46 -5.70 -3.62 -531.857553 2 1 iter: 13 05:54:43 -5.80 -4.11 -531.859646 2 1 iter: 14 05:55:40 -6.35 -4.01 -531.858812 2 1 iter: 15 05:56:38 -6.64 -4.11 -531.858249 2 1 iter: 16 05:57:35 -6.84 -4.44 -531.858422 2 1 iter: 17 05:58:32 -7.02 -4.54 -531.858422 2 1 iter: 18 05:59:30 -7.16 -4.58 -531.858304 2 1 iter: 19 06:00:27 -7.47 -4.59 -531.858343 1 1 Converged after 19 iterations. Dipole moment: (-60.853524, -48.750684, -0.370790) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +428.403765 Potential: -588.838689 External: +0.000000 XC: -394.840486 Entropy (-ST): -1.728674 Local: +24.281404 -------------------------- Free energy: -532.722680 Extrapolated: -531.858343 Dipole-layer corrected work functions: 5.682388, 6.807334 eV Fermi level: -6.24486 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.33219 0.47029 0 332 -6.30703 0.43373 0 333 -6.25291 0.34674 0 334 -6.16760 0.21062 1 331 -6.32528 0.46058 1 332 -6.26816 0.37200 1 333 -6.24693 0.33678 1 334 -6.20256 0.26386 Gap: 0.044 eV Transition (v -> c): (s=0, k=2, n=333, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=334, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00026 0.00170 -0.32936 1 O -0.00004 -0.00027 0.47681 2 O -0.44988 0.00805 -0.66081 3 O 0.44983 0.00798 -0.66095 4 O -0.00207 0.00674 0.00704 5 O -0.00051 0.00936 0.65182 6 O -0.01761 0.00891 -0.04181 7 O 0.01801 0.01019 -0.03948 8 O 0.00126 -0.00474 0.00106 9 O -0.00223 -0.00002 -0.05497 10 O 0.02990 -0.00941 -0.02921 11 O -0.02525 -0.00854 -0.02089 12 O -0.00654 0.00360 0.02190 13 O 0.04766 0.01039 0.05326 14 O 0.00008 -0.00116 -0.33631 15 O -0.00085 -0.01052 0.39300 16 O -0.44993 0.00004 -0.67094 17 O 0.44988 0.00002 -0.67115 18 O -0.00600 -0.02002 -0.02002 19 O 0.00152 0.04525 0.65624 20 O -0.00303 0.00061 -0.09373 21 O 0.00388 0.00081 -0.09061 22 O -0.00526 0.02183 0.02744 23 O 0.00283 0.00596 -0.01217 24 O -0.00999 0.00627 0.00084 25 O -0.00367 0.00572 -0.01037 26 O -0.00826 0.04235 0.02792 27 O -0.02020 -0.00598 0.04961 28 O 0.02336 -0.00817 0.05332 29 O 0.00005 0.00427 -0.33612 30 O -0.00095 0.01031 0.39284 31 O -0.44991 -0.00801 -0.66081 32 O 0.44985 -0.00791 -0.66096 33 O -0.00746 0.01884 -0.01815 34 O 0.00205 -0.02495 0.65585 35 O -0.01710 -0.00739 -0.04292 36 O 0.01753 -0.00893 -0.04046 37 O -0.00754 -0.00105 0.03043 38 O 0.00151 -0.00029 -0.00292 39 O 0.02702 0.00405 -0.02568 40 O -0.02360 0.00427 -0.01563 41 O -0.00080 -0.03742 -0.00612 42 O 0.03527 -0.02116 0.04561 43 O -0.04165 -0.00911 0.03996 44 O -0.00012 -0.00020 1.41682 45 O -0.00007 0.00155 1.43264 46 O -0.00007 -0.00195 1.43292 47 Ru 0.00006 0.00007 1.63980 48 Ru 0.00040 -0.03403 -2.38064 49 Ru 0.00043 0.00084 -0.11753 50 Ru -0.00073 -0.04955 -0.17940 51 Ru 0.00481 -0.00239 0.00948 52 Ru 0.00192 0.00854 -0.02425 53 Ti 0.00743 0.01061 -0.01624 54 Ru 0.00213 0.01223 0.01088 55 Ru -0.00005 0.00446 1.64793 56 Ru 0.00060 -0.00016 -2.38344 57 Ru 0.00272 0.06710 -0.03926 58 Ru -0.00111 -0.00124 -0.20595 59 Ru -0.00135 -0.01658 -0.00997 60 Ru -0.00616 0.00206 -0.04038 61 Ru 0.00129 -0.01088 -0.03299 62 Ru -0.00006 -0.00438 1.64808 63 Ru 0.00042 0.03422 -2.38079 64 Ru 0.00304 -0.06289 -0.04039 65 Ru -0.00085 0.04338 -0.17809 66 Ru -0.00249 0.01250 -0.00869 67 Ru 0.00117 -0.00455 -0.02382 68 Ru 0.00377 -0.00139 0.00608 69 O 0.01331 0.00451 0.02020 70 O -0.05661 -0.00042 0.04216 71 Ti 0.00157 0.06421 0.03588 72 Ti 0.00149 -0.06723 0.03244 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O Ti ORu O Ti ORu O O Ru O O ORu O Ru O ORu ORu 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 3.197912 0.000864 20.157283 ( 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 0.000349 0.000869 23.441869 ( 0.0000, 0.0000, 0.0000) 9 O 3.198072 0.001111 22.560709 ( 0.0000, 0.0000, 0.0000) 10 O 1.236761 1.561426 21.432900 ( 0.0000, 0.0000, 0.0000) 11 O 5.158963 1.561924 21.432489 ( 0.0000, 0.0000, 0.0000) 12 O 0.002133 0.002029 25.819205 ( 0.0000, 0.0000, 0.0000) 13 O 4.416222 1.634449 24.796934 ( 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 3.199143 3.113445 20.139983 ( 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 0.001164 3.108366 23.443556 ( 0.0000, 0.0000, 0.0000) 23 O 3.197865 3.104018 22.663003 ( 0.0000, 0.0000, 0.0000) 24 O 1.251201 4.666122 21.422064 ( 0.0000, 0.0000, 0.0000) 25 O 5.146641 4.666125 21.423546 ( 0.0000, 0.0000, 0.0000) 26 O 0.001447 3.121185 25.942355 ( 0.0000, 0.0000, 0.0000) 27 O 4.397935 4.664600 24.808425 ( 0.0000, 0.0000, 0.0000) 28 O 1.998893 4.664790 24.807244 ( 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 3.199316 6.214945 20.139818 ( 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 0.001161 6.221148 23.444988 ( 0.0000, 0.0000, 0.0000) 38 O 3.198166 6.224442 22.663465 ( 0.0000, 0.0000, 0.0000) 39 O 1.236851 7.770355 21.432813 ( 0.0000, 0.0000, 0.0000) 40 O 5.159161 7.769446 21.432467 ( 0.0000, 0.0000, 0.0000) 41 O 0.000923 6.207524 25.934724 ( 0.0000, 0.0000, 0.0000) 42 O 4.415578 7.696028 24.798059 ( 0.0000, 0.0000, 0.0000) 43 O 1.981372 7.694612 24.798541 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000042 0.002347 21.484100 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197941 1.529590 21.392307 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197300 0.000937 25.252081 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000767 1.591887 24.801930 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000902 3.115335 21.463435 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199074 4.664327 21.360575 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000515 4.662152 24.822470 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001066 6.215448 21.464040 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198127 7.799077 21.392324 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000427 7.739612 24.800922 ( 0.0000, 0.0000, 0.0000) 69 O 3.195834 -0.000283 26.886834 ( 0.0000, 0.0000, 0.0000) 70 O 1.981581 1.635762 24.797414 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198230 6.245869 24.499150 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198490 3.083605 24.499084 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:02:33 -3.50 +inf -532.163746 3 1 iter: 2 06:03:31 -2.09 -2.40 -555.975709 35 1 iter: 3 06:04:29 -2.34 -1.49 -532.131500 36 1 iter: 4 06:05:27 -2.88 -2.36 -531.881241 3 1 iter: 5 06:06:24 -3.62 -2.94 -531.861098 3 1 iter: 6 06:07:22 -3.94 -3.13 -531.860372 2 1 iter: 7 06:08:20 -4.42 -3.69 -531.859622 2 1 iter: 8 06:09:17 -4.88 -3.81 -531.858317 2 1 iter: 9 06:10:15 -5.17 -3.63 -531.859334 2 1 iter: 10 06:11:13 -5.41 -4.07 -531.859920 2 1 iter: 11 06:12:11 -5.78 -4.07 -531.859557 2 1 iter: 12 06:13:08 -5.92 -4.30 -531.860301 2 1 iter: 13 06:14:06 -6.33 -4.26 -531.859926 2 1 iter: 14 06:15:03 -6.52 -4.29 -531.859537 2 1 iter: 15 06:16:01 -6.77 -4.57 -531.859641 2 1 iter: 16 06:16:59 -6.98 -4.73 -531.859883 2 1 iter: 17 06:17:57 -7.24 -4.54 -531.859470 2 1 iter: 18 06:18:54 -7.48 -4.65 -531.859634 2 1 Converged after 18 iterations. Dipole moment: (-60.815744, -48.777257, -0.370917) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +428.452497 Potential: -588.878042 External: +0.000000 XC: -394.853125 Entropy (-ST): -1.728539 Local: +24.283305 -------------------------- Free energy: -532.723903 Extrapolated: -531.859634 Dipole-layer corrected work functions: 5.682266, 6.807597 eV Fermi level: -6.24493 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.33233 0.47038 0 332 -6.30723 0.43393 0 333 -6.25203 0.34517 0 334 -6.16773 0.21070 1 331 -6.32557 0.46089 1 332 -6.26956 0.37417 1 333 -6.24714 0.33702 1 334 -6.20262 0.26384 Gap: 0.045 eV Transition (v -> c): (s=0, k=2, n=333, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=334, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00025 0.00164 -0.32879 1 O 0.00002 -0.00023 0.47823 2 O -0.44970 0.00821 -0.66066 3 O 0.44965 0.00813 -0.66079 4 O -0.00054 0.00298 -0.02699 5 O -0.00046 0.00906 0.64849 6 O -0.01790 0.00828 -0.04065 7 O 0.01827 0.00950 -0.03855 8 O 0.00117 -0.00635 -0.00311 9 O -0.00170 0.00172 -0.03650 10 O 0.01118 -0.00500 -0.02726 11 O -0.00660 -0.00618 -0.02011 12 O -0.00614 0.00033 0.02797 13 O 0.00861 0.00362 0.04284 14 O 0.00008 -0.00036 -0.33615 15 O -0.00081 -0.01062 0.39381 16 O -0.44967 0.00005 -0.67073 17 O 0.44961 0.00003 -0.67094 18 O -0.00613 -0.00741 -0.02108 19 O 0.00170 0.04573 0.65468 20 O -0.00374 0.00069 -0.09185 21 O 0.00450 0.00088 -0.08883 22 O -0.00480 0.02275 0.01248 23 O 0.00252 0.00245 -0.01920 24 O -0.00877 0.00525 -0.00492 25 O -0.00171 0.00457 -0.01532 26 O -0.00604 0.02938 0.03246 27 O -0.03661 -0.00714 0.03660 28 O 0.03815 -0.00883 0.04058 29 O 0.00005 0.00331 -0.33586 30 O -0.00090 0.01037 0.39370 31 O -0.44973 -0.00818 -0.66065 32 O 0.44968 -0.00808 -0.66079 33 O -0.00748 0.00912 -0.02104 34 O 0.00222 -0.02575 0.65389 35 O -0.01748 -0.00675 -0.04138 36 O 0.01788 -0.00820 -0.03919 37 O -0.00592 -0.00640 0.01477 38 O 0.00110 0.00233 -0.02227 39 O 0.00938 0.00065 -0.02548 40 O -0.00598 0.00299 -0.01670 41 O -0.00054 -0.03013 -0.00368 42 O 0.00256 -0.01460 0.03506 43 O -0.00871 -0.00206 0.02962 44 O -0.00012 -0.00023 1.41755 45 O -0.00006 0.00159 1.43280 46 O -0.00006 -0.00199 1.43305 47 Ru 0.00006 0.00007 1.63920 48 Ru 0.00037 -0.03321 -2.37986 49 Ru 0.00017 0.00096 -0.10842 50 Ru -0.00074 -0.05087 -0.18077 51 Ru 0.00270 -0.00127 0.01239 52 Ru 0.00174 0.01216 -0.02340 53 Ti 0.00607 0.00419 -0.00725 54 Ru 0.00013 0.01216 0.02016 55 Ru -0.00003 0.00481 1.64757 56 Ru 0.00055 -0.00016 -2.38361 57 Ru 0.00269 0.06671 -0.03738 58 Ru -0.00113 -0.00100 -0.20632 59 Ru -0.00293 -0.00806 0.00065 60 Ru -0.00557 0.00102 -0.02436 61 Ru 0.00206 -0.01014 -0.01276 62 Ru -0.00004 -0.00474 1.64773 63 Ru 0.00039 0.03338 -2.38005 64 Ru 0.00297 -0.06249 -0.03806 65 Ru -0.00085 0.04477 -0.17927 66 Ru -0.00408 0.01161 0.00282 67 Ru 0.00099 -0.00887 -0.02296 68 Ru 0.00125 0.00691 0.01621 69 O 0.01168 0.00501 0.02270 70 O -0.01665 -0.00723 0.03509 71 Ti 0.00001 0.03763 0.04686 72 Ti -0.00019 -0.03989 0.03703 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O Ti ORu O Ti OOu O O Ru O O Ou O Ru O ORu ORu O O Ru ORu ORu O O O O O Ru Ru O O OOu 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 0.001106 20.157459 ( 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 0.000370 0.000575 23.441379 ( 0.0000, 0.0000, 0.0000) 9 O 3.197983 0.001096 22.560206 ( 0.0000, 0.0000, 0.0000) 10 O 1.238158 1.561061 21.431108 ( 0.0000, 0.0000, 0.0000) 11 O 5.157736 1.561609 21.430950 ( 0.0000, 0.0000, 0.0000) 12 O 0.001848 0.002278 25.818318 ( 0.0000, 0.0000, 0.0000) 13 O 4.417826 1.634522 24.800540 ( 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 3.198907 3.112810 20.139256 ( 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 0.000909 3.107226 23.444258 ( 0.0000, 0.0000, 0.0000) 23 O 3.197897 3.104125 22.663957 ( 0.0000, 0.0000, 0.0000) 24 O 1.250256 4.666388 21.423153 ( 0.0000, 0.0000, 0.0000) 25 O 5.147005 4.666381 21.424064 ( 0.0000, 0.0000, 0.0000) 26 O 0.001133 3.123590 25.943346 ( 0.0000, 0.0000, 0.0000) 27 O 4.397798 4.664184 24.809790 ( 0.0000, 0.0000, 0.0000) 28 O 1.998976 4.664289 24.809032 ( 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 3.199029 6.215615 20.139195 ( 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 0.000814 6.222643 23.445822 ( 0.0000, 0.0000, 0.0000) 38 O 3.198183 6.224584 22.664778 ( 0.0000, 0.0000, 0.0000) 39 O 1.238111 7.770616 21.431174 ( 0.0000, 0.0000, 0.0000) 40 O 5.158041 7.769674 21.431160 ( 0.0000, 0.0000, 0.0000) 41 O 0.000911 6.205491 25.933714 ( 0.0000, 0.0000, 0.0000) 42 O 4.416692 7.695581 24.801470 ( 0.0000, 0.0000, 0.0000) 43 O 1.979915 7.694587 24.801875 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000108 0.002299 21.484247 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198008 1.529853 21.391962 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197587 0.001284 25.252062 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000806 1.592988 24.802943 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000816 3.114317 21.462838 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198804 4.664433 21.360024 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000555 4.661510 24.820212 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000943 6.216361 21.463542 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198171 7.799006 21.392004 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000538 7.739147 24.801677 ( 0.0000, 0.0000, 0.0000) 69 O 3.196359 -0.000140 26.886540 ( 0.0000, 0.0000, 0.0000) 70 O 1.979554 1.635477 24.800770 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198282 6.247264 24.500907 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198508 3.081836 24.500693 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:21:01 -3.49 +inf -531.931986 3 1 iter: 2 06:21:58 -2.76 -2.76 -537.817529 3 1 iter: 3 06:22:56 -2.93 -1.73 -531.863276 4 1 iter: 4 06:23:53 -3.71 -3.25 -531.865886 3 1 iter: 5 06:24:50 -4.31 -3.39 -531.860090 3 1 iter: 6 06:25:48 -4.72 -3.74 -531.861724 2 1 iter: 7 06:26:46 -5.15 -3.93 -531.860437 2 1 iter: 8 06:27:43 -5.41 -3.92 -531.860166 2 1 iter: 9 06:28:41 -5.73 -4.03 -531.860756 2 1 iter: 10 06:29:38 -6.14 -4.09 -531.859893 2 1 iter: 11 06:30:35 -6.16 -3.88 -531.860439 2 1 iter: 12 06:31:33 -6.11 -4.23 -531.861857 2 1 iter: 13 06:32:30 -6.58 -4.12 -531.860639 2 1 iter: 14 06:33:28 -6.90 -4.53 -531.860966 2 1 iter: 15 06:34:26 -7.07 -4.40 -531.860725 1 1 iter: 16 06:35:23 -7.14 -4.69 -531.860671 2 1 iter: 17 06:36:20 -7.65 -4.80 -531.860789 2 1 Converged after 17 iterations. Dipole moment: (-60.755122, -48.815850, -0.371175) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +428.415595 Potential: -588.853580 External: +0.000000 XC: -394.846228 Entropy (-ST): -1.728152 Local: +24.287501 -------------------------- Free energy: -532.724865 Extrapolated: -531.860789 Dipole-layer corrected work functions: 5.681551, 6.807664 eV Fermi level: -6.24461 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.33180 0.47009 0 332 -6.30717 0.43433 0 333 -6.25078 0.34362 0 334 -6.16750 0.21084 1 331 -6.32573 0.46158 1 332 -6.27022 0.37579 1 333 -6.24712 0.33751 1 334 -6.20238 0.26397 Gap: 0.045 eV Transition (v -> c): (s=0, k=2, n=333, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=334, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00021 0.00163 -0.32810 1 O 0.00008 -0.00022 0.47879 2 O -0.44936 0.00822 -0.66003 3 O 0.44930 0.00815 -0.66014 4 O 0.00126 -0.00085 -0.03583 5 O -0.00043 0.00855 0.64711 6 O -0.01730 0.00774 -0.04104 7 O 0.01764 0.00871 -0.03946 8 O 0.00080 -0.00851 -0.00461 9 O -0.00069 0.00319 -0.02236 10 O -0.00508 -0.00105 -0.02272 11 O 0.00852 -0.00421 -0.01673 12 O -0.00580 -0.00130 0.04142 13 O -0.03356 0.00727 0.02474 14 O 0.00007 0.00031 -0.33544 15 O -0.00066 -0.01104 0.39381 16 O -0.44932 0.00005 -0.67008 17 O 0.44925 0.00004 -0.67025 18 O -0.00541 0.00794 -0.01096 19 O 0.00172 0.04655 0.65353 20 O -0.00368 0.00084 -0.09029 21 O 0.00431 0.00096 -0.08774 22 O -0.00351 0.02063 -0.00079 23 O 0.00201 -0.00419 -0.01697 24 O -0.00223 0.00356 -0.01198 25 O -0.00274 0.00324 -0.01874 26 O -0.00363 0.01386 0.03768 27 O -0.04340 -0.00740 0.02443 28 O 0.04303 -0.00899 0.02812 29 O 0.00004 0.00249 -0.33509 30 O -0.00072 0.01080 0.39383 31 O -0.44939 -0.00820 -0.66000 32 O 0.44934 -0.00812 -0.66012 33 O -0.00624 -0.00448 -0.01235 34 O 0.00213 -0.02644 0.65190 35 O -0.01696 -0.00615 -0.04130 36 O 0.01732 -0.00729 -0.03971 37 O -0.00318 -0.00667 0.00258 38 O 0.00043 0.00704 -0.02688 39 O -0.00610 -0.00224 -0.02297 40 O 0.00786 0.00250 -0.01623 41 O -0.00069 -0.02009 -0.00205 42 O -0.02841 -0.01705 0.01713 43 O 0.02363 -0.00628 0.01167 44 O -0.00011 -0.00028 1.41989 45 O -0.00003 0.00131 1.43457 46 O -0.00003 -0.00171 1.43479 47 Ru 0.00004 0.00007 1.63937 48 Ru 0.00030 -0.03264 -2.37556 49 Ru -0.00012 0.00128 -0.10903 50 Ru -0.00072 -0.05299 -0.18060 51 Ru 0.00070 0.00043 0.00243 52 Ru 0.00118 0.00776 -0.01597 53 Ti 0.00297 -0.00432 0.00129 54 Ru -0.00206 0.01110 0.02519 55 Ru -0.00001 0.00486 1.64790 56 Ru 0.00043 -0.00014 -2.37988 57 Ru 0.00230 0.06568 -0.04533 58 Ru -0.00109 -0.00073 -0.20496 59 Ru -0.00380 0.00370 0.00512 60 Ru -0.00411 0.00028 0.00072 61 Ru 0.00164 -0.01043 0.01096 62 Ru -0.00002 -0.00480 1.64807 63 Ru 0.00031 0.03279 -2.37578 64 Ru 0.00250 -0.06149 -0.04529 65 Ru -0.00079 0.04686 -0.17894 66 Ru -0.00466 0.00536 0.00869 67 Ru 0.00053 -0.00606 -0.01501 68 Ru -0.00177 0.01346 0.01976 69 O 0.00905 0.00540 0.03205 70 O 0.02431 -0.00246 0.02083 71 Ti -0.00204 0.00987 0.03645 72 Ti -0.00209 -0.01059 0.02489 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O Ti ORu O Ti OOu O O Ru O O Ou O Ru O ORu ORu O O Ru ORu ORu O O O O O Ru Ru O O OOu 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 3.197835 0.001242 20.156522 ( 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 0.000413 0.000273 23.441835 ( 0.0000, 0.0000, 0.0000) 9 O 3.197895 0.001153 22.558736 ( 0.0000, 0.0000, 0.0000) 10 O 1.238791 1.560947 21.429810 ( 0.0000, 0.0000, 0.0000) 11 O 5.157312 1.561437 21.429973 ( 0.0000, 0.0000, 0.0000) 12 O 0.001571 0.002413 25.819223 ( 0.0000, 0.0000, 0.0000) 13 O 4.418234 1.634107 24.802262 ( 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 3.198631 3.112432 20.137995 ( 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 0.000708 3.108243 23.444713 ( 0.0000, 0.0000, 0.0000) 23 O 3.197984 3.104380 22.663748 ( 0.0000, 0.0000, 0.0000) 24 O 1.249844 4.666631 21.423057 ( 0.0000, 0.0000, 0.0000) 25 O 5.146976 4.666610 21.423534 ( 0.0000, 0.0000, 0.0000) 26 O 0.000939 3.125159 25.944365 ( 0.0000, 0.0000, 0.0000) 27 O 4.397106 4.663806 24.811337 ( 0.0000, 0.0000, 0.0000) 28 O 1.999660 4.663842 24.810879 ( 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 3.198698 6.216062 20.137995 ( 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 0.000558 6.222138 23.446370 ( 0.0000, 0.0000, 0.0000) 38 O 3.198214 6.224512 22.664622 ( 0.0000, 0.0000, 0.0000) 39 O 1.238645 7.770515 21.429961 ( 0.0000, 0.0000, 0.0000) 40 O 5.157643 7.769694 21.430330 ( 0.0000, 0.0000, 0.0000) 41 O 0.000947 6.204087 25.933090 ( 0.0000, 0.0000, 0.0000) 42 O 4.416923 7.695641 24.802883 ( 0.0000, 0.0000, 0.0000) 43 O 1.979426 7.695129 24.803054 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000246 0.002254 21.484785 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198083 1.530227 21.390849 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197858 0.001478 25.252304 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000813 1.593602 24.804130 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000705 3.114075 21.462811 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198552 4.664502 21.358968 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000626 4.661030 24.819966 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000784 6.216674 21.463617 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198208 7.798771 21.390920 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000598 7.739279 24.802639 ( 0.0000, 0.0000, 0.0000) 69 O 3.196859 0.000102 26.886876 ( 0.0000, 0.0000, 0.0000) 70 O 1.978763 1.634707 24.802159 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198288 6.247961 24.501700 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198496 3.080915 24.501281 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:38:27 -3.70 +inf -532.089585 3 1 iter: 2 06:39:25 -2.01 -2.36 -558.864401 4 1 iter: 3 06:40:22 -2.27 -1.42 -532.396328 3 1 iter: 4 06:41:20 -2.85 -2.35 -531.921194 3 1 iter: 5 06:42:17 -3.37 -2.79 -531.880799 3 1 iter: 6 06:43:15 -3.88 -3.22 -531.868955 3 1 iter: 7 06:44:12 -4.23 -3.44 -531.862623 2 1 iter: 8 06:45:10 -4.88 -3.90 -531.871749 2 1 iter: 9 06:46:08 -5.01 -3.26 -531.862378 2 1 iter: 10 06:47:05 -5.28 -3.95 -531.861207 2 1 iter: 11 06:48:02 -5.65 -4.22 -531.862197 2 1 iter: 12 06:49:00 -5.85 -4.07 -531.860851 2 1 iter: 13 06:49:57 -6.05 -4.30 -531.860859 2 1 iter: 14 06:50:54 -6.35 -4.33 -531.861396 2 1 iter: 15 06:51:51 -6.49 -4.34 -531.860865 2 1 iter: 16 06:52:49 -6.72 -4.65 -531.860939 2 1 iter: 17 06:53:46 -7.02 -4.76 -531.860967 2 1 iter: 18 06:54:43 -7.28 -4.82 -531.860871 2 1 iter: 19 06:55:41 -7.51 -4.87 -531.860916 2 1 Converged after 19 iterations. Dipole moment: (-60.708957, -48.841500, -0.370965) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +428.317347 Potential: -588.781285 External: +0.000000 XC: -394.822860 Entropy (-ST): -1.728920 Local: +24.290343 -------------------------- Free energy: -532.725376 Extrapolated: -531.860916 Dipole-layer corrected work functions: 5.682110, 6.807587 eV Fermi level: -6.24485 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.33190 0.46991 0 332 -6.30701 0.43372 0 333 -6.25127 0.34403 0 334 -6.16744 0.21040 1 331 -6.32531 0.46064 1 332 -6.27063 0.37607 1 333 -6.24681 0.33660 1 334 -6.20235 0.26354 Gap: 0.044 eV Transition (v -> c): (s=0, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=334, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 0.00171 -0.32891 1 O 0.00010 -0.00020 0.47608 2 O -0.44985 0.00822 -0.65974 3 O 0.44980 0.00818 -0.65983 4 O 0.00200 -0.00278 -0.02453 5 O -0.00031 0.00820 0.64649 6 O -0.01672 0.00769 -0.04306 7 O 0.01702 0.00836 -0.04191 8 O 0.00023 -0.00831 0.00059 9 O 0.00026 0.00300 -0.01201 10 O -0.01388 0.00138 -0.01448 11 O 0.01529 -0.00269 -0.01024 12 O -0.00515 -0.00013 0.04159 13 O -0.05026 0.01652 0.00833 14 O 0.00005 0.00054 -0.33612 15 O -0.00048 -0.01125 0.39141 16 O -0.44970 0.00002 -0.66983 17 O 0.44963 0.00001 -0.66997 18 O -0.00354 0.01772 0.00256 19 O 0.00148 0.04666 0.65141 20 O -0.00328 0.00092 -0.09162 21 O 0.00376 0.00099 -0.08964 22 O -0.00216 0.00954 -0.00509 23 O 0.00152 -0.00808 -0.00966 24 O 0.00052 0.00160 -0.01401 25 O -0.00210 0.00124 -0.01682 26 O -0.00236 -0.00287 0.03798 27 O -0.03598 -0.00492 0.01470 28 O 0.03433 -0.00603 0.01671 29 O 0.00003 0.00219 -0.33566 30 O -0.00051 0.01100 0.39164 31 O -0.44989 -0.00817 -0.65971 32 O 0.44985 -0.00812 -0.65980 33 O -0.00370 -0.01412 0.00003 34 O 0.00173 -0.02618 0.64894 35 O -0.01638 -0.00603 -0.04319 36 O 0.01671 -0.00680 -0.04208 37 O -0.00098 0.00248 0.00153 38 O 0.00006 0.00842 -0.01908 39 O -0.01334 -0.00223 -0.01593 40 O 0.01361 0.00327 -0.01166 41 O -0.00062 -0.00494 -0.00474 42 O -0.03949 -0.02294 0.00475 43 O 0.03959 -0.01741 0.00064 44 O -0.00010 -0.00025 1.41589 45 O -0.00001 0.00111 1.43056 46 O -0.00002 -0.00159 1.43078 47 Ru 0.00003 0.00014 1.64033 48 Ru 0.00025 -0.03270 -2.38117 49 Ru -0.00030 0.00164 -0.12110 50 Ru -0.00064 -0.05421 -0.18138 51 Ru 0.00045 0.00067 -0.00897 52 Ru 0.00046 0.00076 -0.01324 53 Ti 0.00001 -0.00910 0.01733 54 Ru -0.00322 0.01075 0.01818 55 Ru 0.00002 0.00473 1.64881 56 Ru 0.00030 -0.00020 -2.38555 57 Ru 0.00174 0.06467 -0.06095 58 Ru -0.00097 -0.00049 -0.20655 59 Ru -0.00315 0.00691 -0.00168 60 Ru -0.00254 0.00061 0.01439 61 Ru 0.00045 -0.01229 0.00579 62 Ru 0.00001 -0.00474 1.64900 63 Ru 0.00025 0.03290 -2.38133 64 Ru 0.00182 -0.06056 -0.06059 65 Ru -0.00065 0.04789 -0.17969 66 Ru -0.00376 0.00099 0.00359 67 Ru -0.00013 0.00037 -0.01167 68 Ru -0.00286 0.01332 0.01052 69 O 0.00567 0.00469 0.02623 70 O 0.04488 0.00965 0.00771 71 Ti -0.00317 -0.00394 0.02129 72 Ti -0.00312 0.00457 0.01285 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O Ti ORu O O O Ti ORu O Ti OOu O O Ru O O Ou O Ru O ORu ORu O O Ru ORu ORu O O O O O Ru Ru O O OOu 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 3.197864 0.001287 20.155128 ( 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 0.000463 -0.000083 23.442719 ( 0.0000, 0.0000, 0.0000) 9 O 3.197815 0.001258 22.556896 ( 0.0000, 0.0000, 0.0000) 10 O 1.238847 1.560935 21.428817 ( 0.0000, 0.0000, 0.0000) 11 O 5.157429 1.561290 21.429315 ( 0.0000, 0.0000, 0.0000) 12 O 0.001274 0.002498 25.820561 ( 0.0000, 0.0000, 0.0000) 13 O 4.417599 1.633650 24.803089 ( 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 3.198353 3.112438 20.136809 ( 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 0.000538 3.109667 23.445070 ( 0.0000, 0.0000, 0.0000) 23 O 3.198075 3.104489 22.662912 ( 0.0000, 0.0000, 0.0000) 24 O 1.249677 4.666837 21.422403 ( 0.0000, 0.0000, 0.0000) 25 O 5.146790 4.666796 21.422554 ( 0.0000, 0.0000, 0.0000) 26 O 0.000775 3.126125 25.946205 ( 0.0000, 0.0000, 0.0000) 27 O 4.396231 4.663458 24.812331 ( 0.0000, 0.0000, 0.0000) 28 O 2.000526 4.663438 24.812094 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198376 6.216160 20.136810 ( 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 0.000370 6.221347 23.446917 ( 0.0000, 0.0000, 0.0000) 38 O 3.198230 6.224524 22.663654 ( 0.0000, 0.0000, 0.0000) 39 O 1.238650 7.770321 21.428996 ( 0.0000, 0.0000, 0.0000) 40 O 5.157730 7.769721 21.429746 ( 0.0000, 0.0000, 0.0000) 41 O 0.000967 6.203083 25.933082 ( 0.0000, 0.0000, 0.0000) 42 O 4.416379 7.695733 24.803393 ( 0.0000, 0.0000, 0.0000) 43 O 1.979821 7.695659 24.803327 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000364 0.002223 21.485365 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198141 1.530568 21.389350 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198062 0.001456 25.253500 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000765 1.594379 24.805486 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000569 3.114195 21.462930 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198317 4.664560 21.358025 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000692 4.660491 24.820672 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000595 6.216738 21.463901 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198221 7.798537 21.389471 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000598 7.739451 24.803693 ( 0.0000, 0.0000, 0.0000) 69 O 3.197340 0.000384 26.888182 ( 0.0000, 0.0000, 0.0000) 70 O 1.979068 1.633906 24.802728 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198233 6.248139 24.501987 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198436 3.080598 24.501334 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:57:47 -3.83 +inf -531.922699 3 1 iter: 2 06:58:45 -2.81 -2.74 -537.516250 3 1 iter: 3 06:59:43 -2.97 -1.74 -531.878179 3 1 iter: 4 07:00:40 -3.76 -3.15 -531.859734 3 1 iter: 5 07:01:38 -4.30 -3.51 -531.862706 3 1 iter: 6 07:02:35 -4.75 -3.88 -531.862262 2 1 iter: 7 07:03:32 -5.16 -4.16 -531.862021 2 1 iter: 8 07:04:30 -5.65 -4.19 -531.861021 2 1 iter: 9 07:05:27 -5.77 -3.93 -531.862330 2 1 iter: 10 07:06:25 -6.16 -4.20 -531.861621 2 1 iter: 11 07:07:22 -6.41 -4.44 -531.861623 2 1 iter: 12 07:08:20 -6.63 -4.41 -531.861649 2 1 iter: 13 07:09:17 -6.78 -4.50 -531.861268 2 1 iter: 14 07:10:15 -6.95 -4.61 -531.861347 2 1 iter: 15 07:11:12 -7.33 -4.65 -531.861733 2 1 iter: 16 07:12:09 -7.57 -4.67 -531.861381 2 1 Converged after 16 iterations. Dipole moment: (-60.660263, -48.847695, -0.371352) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +428.163012 Potential: -588.664137 External: +0.000000 XC: -394.788104 Entropy (-ST): -1.728910 Local: +24.292303 -------------------------- Free energy: -532.725836 Extrapolated: -531.861381 Dipole-layer corrected work functions: 5.682143, 6.808794 eV Fermi level: -6.24547 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.33242 0.46976 0 332 -6.30757 0.43363 0 333 -6.25222 0.34459 0 334 -6.16794 0.21023 1 331 -6.32574 0.46037 1 332 -6.27104 0.37573 1 333 -6.24736 0.33649 1 334 -6.20293 0.26349 Gap: 0.044 eV Transition (v -> c): (s=0, k=1, n=333, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=334, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00009 0.00182 -0.32888 1 O 0.00007 -0.00024 0.47495 2 O -0.44983 0.00825 -0.66017 3 O 0.44978 0.00821 -0.66024 4 O 0.00209 -0.00268 -0.00461 5 O -0.00026 0.00793 0.64806 6 O -0.01585 0.00805 -0.04466 7 O 0.01614 0.00832 -0.04402 8 O -0.00043 -0.00793 0.00411 9 O 0.00101 0.00203 0.00062 10 O -0.01257 0.00318 -0.00653 11 O 0.01196 -0.00040 -0.00432 12 O -0.00456 0.00355 0.03745 13 O -0.03477 0.02217 0.00249 14 O 0.00002 0.00054 -0.33599 15 O -0.00029 -0.01132 0.39040 16 O -0.44970 0.00001 -0.67032 17 O 0.44963 0.00001 -0.67042 18 O -0.00168 0.01876 0.01544 19 O 0.00096 0.04680 0.65173 20 O -0.00226 0.00096 -0.09323 21 O 0.00264 0.00096 -0.09200 22 O -0.00090 -0.00350 -0.00367 23 O 0.00079 -0.00952 0.00251 24 O 0.00098 0.00067 -0.00831 25 O -0.00207 0.00036 -0.00865 26 O -0.00190 -0.01473 0.04363 27 O -0.01665 -0.00247 0.00883 28 O 0.01432 -0.00306 0.00976 29 O 0.00001 0.00220 -0.33548 30 O -0.00029 0.01109 0.39084 31 O -0.44989 -0.00818 -0.66012 32 O 0.44985 -0.00814 -0.66019 33 O -0.00146 -0.01581 0.01221 34 O 0.00096 -0.02554 0.64881 35 O -0.01547 -0.00631 -0.04481 36 O 0.01578 -0.00662 -0.04428 37 O 0.00061 0.01403 0.00561 38 O -0.00034 0.00828 -0.00051 39 O -0.01049 -0.00098 -0.00877 40 O 0.00941 0.00378 -0.00730 41 O -0.00054 0.00490 -0.00860 42 O -0.02561 -0.02578 0.00233 43 O 0.02836 -0.02478 -0.00018 44 O -0.00008 -0.00024 1.41800 45 O 0.00001 0.00120 1.43289 46 O 0.00000 -0.00173 1.43313 47 Ru 0.00001 0.00016 1.64036 48 Ru 0.00018 -0.03285 -2.38117 49 Ru -0.00030 0.00177 -0.13477 50 Ru -0.00058 -0.05495 -0.17846 51 Ru 0.00048 0.00083 -0.01292 52 Ru -0.00010 -0.00381 -0.00017 53 Ti -0.00222 -0.00963 0.02214 54 Ru -0.00325 0.00372 0.01154 55 Ru 0.00002 0.00471 1.64881 56 Ru 0.00019 -0.00021 -2.38592 57 Ru 0.00125 0.06496 -0.07431 58 Ru -0.00089 -0.00020 -0.20416 59 Ru -0.00154 0.00652 -0.00630 60 Ru -0.00087 0.00084 0.02348 61 Ru -0.00115 -0.01471 0.00245 62 Ru 0.00001 -0.00474 1.64902 63 Ru 0.00019 0.03307 -2.38135 64 Ru 0.00128 -0.06074 -0.07405 65 Ru -0.00057 0.04818 -0.17653 66 Ru -0.00185 -0.00306 -0.00063 67 Ru -0.00053 0.00443 0.00091 68 Ru -0.00253 0.01688 0.00394 69 O 0.00253 0.00305 0.02432 70 O 0.03261 0.01887 0.00378 71 Ti -0.00332 -0.00686 0.00000 72 Ti -0.00353 0.00613 -0.00243 Writing to Ti-BDF24-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.126 4.125 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 513.001 513.001 1.0% | Hamiltonian: 21.217 0.005 0.0% | Atomic: 2.727 0.034 0.0% | XC Correction: 2.693 2.693 0.0% | Calculate atomic Hamiltonians: 0.313 0.313 0.0% | Communicate: 8.898 8.898 0.0% | Hartree integrate/restrict: 0.208 0.208 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.637 2.100 0.0% | Communicate bwd 0: 0.622 0.622 0.0% | Communicate bwd 1: 0.723 0.723 0.0% | Communicate fwd 0: 0.581 0.581 0.0% | Communicate fwd 1: 0.762 0.762 0.0% | fft: 0.397 0.397 0.0% | fft2: 0.450 0.450 0.0% | XC 3D grid: 3.408 3.408 0.0% | vbar: 0.021 0.021 0.0% | LCAO initialization: 48.903 4.543 0.0% | LCAO eigensolver: 21.994 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.542 6.542 0.0% | Orbital Layouts: 15.360 15.360 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.071 0.071 0.0% | LCAO to grid: 19.044 19.044 0.0% | Set positions (LCAO WFS): 3.322 2.578 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: 0.395 0.395 0.0% | mktci: 0.343 0.343 0.0% | Redistribute: 0.053 0.053 0.0% | SCF-cycle: 50039.525 2.471 0.0% | Davidson: 49210.823 8643.086 16.6% |------| Apply hamiltonian: 1233.576 1233.576 2.4% || Subspace diag: 7275.974 0.551 0.0% | calc_h_matrix: 2902.205 1942.167 3.7% || Apply hamiltonian: 960.038 960.038 1.8% || diagonalize: 470.201 470.201 0.9% | rotate_psi: 3903.017 3903.017 7.5% |--| calc. matrices: 20246.778 14333.661 27.4% |----------| Apply hamiltonian: 5913.117 5913.117 11.3% |----| diagonalize: 4260.436 4260.436 8.2% |--| rotate_psi: 7550.972 7550.972 14.5% |-----| Density: 105.856 0.030 0.0% | Atomic density matrices: 11.079 11.079 0.0% | Mix: 4.391 4.391 0.0% | Multipole moments: 0.901 0.901 0.0% | Pseudo density: 89.454 89.435 0.2% | Symmetrize density: 0.019 0.019 0.0% | Hamiltonian: 522.942 0.124 0.0% | Atomic: 66.938 0.843 0.0% | XC Correction: 66.095 66.095 0.1% | Calculate atomic Hamiltonians: 7.777 7.777 0.0% | Communicate: 218.223 218.223 0.4% | Hartree integrate/restrict: 5.032 5.032 0.0% | Poisson: 139.678 52.169 0.1% | Communicate bwd 0: 15.528 15.528 0.0% | Communicate bwd 1: 18.089 18.089 0.0% | Communicate fwd 0: 14.327 14.327 0.0% | Communicate fwd 1: 19.010 19.010 0.0% | fft: 9.519 9.519 0.0% | fft2: 11.036 11.036 0.0% | XC 3D grid: 84.676 84.676 0.2% | vbar: 0.494 0.494 0.0% | Orthonormalize: 197.433 0.047 0.0% | calc_s_matrix: 35.573 35.573 0.1% | inverse-cholesky: 86.558 86.558 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 75.248 75.248 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1592.450 1592.450 3.0% || ------------------------------------------------------------------- Total: 52219.275 100.0% Memory usage: 495.85 MiB Date: Wed Aug 23 07:12:25 2023