___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node245.cluster Date: Sun Jan 30 13:26:49 2022 Arch: x86_64 Pid: 3992 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization Reference energy: -2760149.637727 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.89 MiB Calculator: 225.73 MiB Density: 6.13 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 218.31 MiB Arrays psit_nG: 143.44 MiB Eigensolver: 73.81 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 408 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 408 bands from LCAO basis set O OTi O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197950 0.003251 20.154529 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.006257 0.012943 23.367535 ( 0.0000, 0.0000, 0.0000) 9 O 3.202266 -0.003967 22.763319 ( 0.0000, 0.0000, 0.0000) 10 O 1.254042 1.550239 21.410432 ( 0.0000, 0.0000, 0.0000) 11 O 5.143277 1.548858 21.410349 ( 0.0000, 0.0000, 0.0000) 12 O -0.002205 0.025451 25.677676 ( 0.0000, 0.0000, 0.0000) 13 O 4.422123 1.574287 24.664941 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197346 3.112526 20.174220 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007894 3.036852 23.348948 ( 0.0000, 0.0000, 0.0000) 23 O 3.203644 3.111595 22.720357 ( 0.0000, 0.0000, 0.0000) 24 O 1.232642 4.667825 21.437676 ( 0.0000, 0.0000, 0.0000) 25 O 5.162942 4.667977 21.430457 ( 0.0000, 0.0000, 0.0000) 26 O 4.448553 4.627172 24.708974 ( 0.0000, 0.0000, 0.0000) 27 O 1.938089 4.628753 24.685927 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198301 6.222498 20.177018 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008552 6.314846 23.372080 ( 0.0000, 0.0000, 0.0000) 37 O 3.201654 6.234317 22.541598 ( 0.0000, 0.0000, 0.0000) 38 O 1.235567 7.786646 21.410038 ( 0.0000, 0.0000, 0.0000) 39 O 5.161566 7.786029 21.407110 ( 0.0000, 0.0000, 0.0000) 40 O -0.000742 6.250900 25.933079 ( 0.0000, 0.0000, 0.0000) 41 O 4.418377 7.769321 24.752075 ( 0.0000, 0.0000, 0.0000) 42 O 1.965268 7.767692 24.741988 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000111 0.009616 21.411844 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198898 1.545682 21.474577 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191747 -0.038313 24.911265 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004289 1.612307 24.656269 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000034 3.103618 21.428081 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198575 4.658458 21.457124 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191570 3.122447 24.905450 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000264 6.228886 21.448070 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199311 7.801627 21.457230 ( 0.0000, 0.0000, 0.0000) 67 O 3.170398 6.138070 26.825071 ( 0.0000, 0.0000, 0.0000) 68 O 3.171779 3.035810 26.580310 ( 0.0000, 0.0000, 0.0000) 69 O 3.180843 0.132921 26.589398 ( 0.0000, 0.0000, 0.0000) 70 O 1.964335 1.572052 24.644869 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.190249 6.157329 25.183435 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001506 4.659160 25.025976 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005213 7.771230 24.682147 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:28:47 +0.47 +inf -718.590454 3 1 iter: 2 13:29:45 +1.80 -1.01 -1810.798977 38 1 iter: 3 13:30:43 +0.18 -0.65 -589.808407 38 1 iter: 4 13:31:41 +1.07 -1.11 -622.978291 38 1 iter: 5 13:32:39 +0.87 -1.12 -602.139660 34 1 iter: 6 13:33:36 +0.38 -1.17 -607.046478 35 1 iter: 7 13:34:35 -0.83 -1.20 -586.323795 36 1 iter: 8 13:35:33 -0.53 -1.18 -545.223498 37 1 iter: 9 13:36:31 -0.77 -1.38 -543.737247 36 1 iter: 10 13:37:29 -1.03 -1.39 -540.704090 36 1 iter: 11 13:38:27 -1.13 -1.44 -536.863838 37 1 iter: 12 13:39:25 -1.17 -1.51 -539.704238 3 1 iter: 13 13:40:23 -1.45 -1.50 -537.824009 4 1 iter: 14 13:41:21 -1.43 -1.52 -535.412588 4 1 iter: 15 13:42:19 -1.62 -1.61 -535.004308 4 1 iter: 16 13:43:18 -1.82 -1.67 -537.784272 4 1 iter: 17 13:44:16 -1.94 -1.62 -535.417210 3 1 iter: 18 13:45:14 -2.06 -1.76 -535.694617 4 1 iter: 19 13:46:12 -2.07 -1.91 -537.293730 36 1 iter: 20 13:47:09 -2.30 -1.78 -535.529898 4 1 iter: 21 13:48:08 -2.50 -2.03 -534.902856 3 1 iter: 22 13:49:05 -2.78 -2.13 -534.457726 4 1 iter: 23 13:50:04 -2.82 -2.40 -534.426176 3 1 iter: 24 13:51:02 -2.97 -2.41 -534.392985 3 1 iter: 25 13:52:00 -3.25 -2.50 -534.348931 3 1 iter: 26 13:52:58 -3.31 -2.61 -534.343781 3 1 iter: 27 13:53:56 -3.46 -2.69 -534.442499 3 1 iter: 28 13:54:54 -3.49 -2.41 -534.351928 3 1 iter: 29 13:55:51 -3.60 -2.76 -534.398740 3 1 iter: 30 13:56:49 -4.05 -2.63 -534.341194 3 1 iter: 31 13:57:48 -4.23 -2.91 -534.327361 3 1 iter: 32 13:58:46 -4.62 -3.02 -534.336713 3 1 iter: 33 13:59:44 -4.53 -2.98 -534.316681 3 1 iter: 34 14:00:42 -5.20 -3.24 -534.318613 2 1 iter: 35 14:01:40 -5.24 -3.26 -534.322079 2 1 iter: 36 14:02:38 -5.06 -3.22 -534.316865 2 1 iter: 37 14:03:36 -5.41 -3.28 -534.315755 3 1 iter: 38 14:04:34 -5.38 -3.41 -534.319324 3 1 iter: 39 14:05:32 -5.36 -3.50 -534.318224 3 1 iter: 40 14:06:30 -5.62 -3.67 -534.316588 2 1 iter: 41 14:07:28 -5.81 -3.62 -534.319143 2 1 iter: 42 14:08:26 -6.03 -3.72 -534.318171 2 1 iter: 43 14:09:24 -5.67 -3.84 -534.318205 2 1 iter: 44 14:10:22 -6.20 -3.84 -534.318796 3 1 iter: 45 14:11:20 -6.15 -3.94 -534.318477 2 1 iter: 46 14:12:18 -6.01 -4.01 -534.316776 2 1 iter: 47 14:13:16 -6.44 -3.81 -534.318748 2 1 iter: 48 14:14:12 -7.05 -4.03 -534.318536 2 1 iter: 49 14:15:04 -6.93 -4.09 -534.318198 2 1 iter: 50 14:16:01 -6.75 -4.22 -534.318395 2 1 iter: 51 14:16:59 -7.24 -4.23 -534.318181 2 1 iter: 52 14:17:57 -7.01 -4.28 -534.317642 2 1 iter: 53 14:18:55 -7.11 -4.17 -534.318509 2 1 iter: 54 14:19:53 -7.00 -4.27 -534.318326 2 1 iter: 55 14:20:51 -7.30 -4.58 -534.318101 2 1 iter: 56 14:21:49 -7.50 -4.67 -534.318260 2 1 Converged after 56 iterations. Dipole moment: (-54.687548, -56.980892, -0.398935) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +422.865753 Potential: -586.542538 External: +0.000000 XC: -394.583588 Entropy (-ST): -1.704019 Local: +24.794122 -------------------------- Free energy: -535.170270 Extrapolated: -534.318260 Dipole-layer corrected work functions: 5.685988, 6.896323 eV Fermi level: -6.29116 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.35551 0.43704 0 335 -6.32767 0.39352 0 336 -6.31031 0.36515 0 337 -6.22780 0.23114 1 334 -6.35853 0.44156 1 335 -6.32527 0.38965 1 336 -6.29590 0.34124 1 337 -6.27490 0.30630 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00027 0.00552 -0.34354 1 O 0.00010 -0.00186 0.48818 2 O -0.46234 -0.00126 -0.66310 3 O 0.46235 -0.00113 -0.66304 4 O -0.00161 -0.00770 0.02836 5 O 0.00376 -0.19038 0.27631 6 O 0.00842 0.02650 -0.07836 7 O -0.00787 0.02579 -0.07766 8 O 0.00042 0.28178 -1.30978 9 O -0.01718 0.04830 0.06758 10 O 0.00881 0.00428 -0.01521 11 O -0.01955 0.01040 -0.04168 12 O 0.00648 1.23077 1.34110 13 O 0.21415 0.26653 0.30016 14 O 0.00040 -0.03678 -0.35999 15 O 0.00037 0.00839 0.48983 16 O -0.45304 -0.00321 -0.65148 17 O 0.45299 -0.00335 -0.65155 18 O 0.00056 -0.00211 -0.00262 19 O 0.00608 -0.14830 0.34307 20 O -0.04018 -0.01790 -0.02735 21 O 0.04006 -0.01700 -0.02555 22 O 0.01700 0.52114 0.75915 23 O -0.02647 0.03350 0.19284 24 O -0.13023 0.05685 -0.02410 25 O 0.12507 0.05705 0.01155 26 O 1.10269 -0.20322 0.48111 27 O -1.09077 -0.17563 0.47137 28 O 0.00049 -0.04512 -0.38389 29 O -0.00026 -0.00685 0.53610 30 O -0.45821 0.00766 -0.65822 31 O 0.45812 0.00787 -0.65834 32 O -0.00668 -0.00593 0.00854 33 O 0.00898 0.00158 0.43374 34 O -0.04004 0.00030 -0.04583 35 O 0.03977 0.00006 -0.04406 36 O 0.00057 -0.89974 0.17338 37 O -0.01175 -0.02015 -0.03037 38 O 0.02811 -0.07637 0.01885 39 O -0.04041 -0.06344 0.01674 40 O -0.01194 -1.60006 -0.50312 41 O -0.23561 0.10596 0.03851 42 O 0.23030 0.12764 -0.02335 43 O -0.00009 0.00925 1.44814 44 O -0.00000 -0.01263 1.42925 45 O 0.00011 -0.00163 1.40142 46 Ru 0.00015 0.00253 1.64026 47 Ru 0.00021 0.00988 -2.40208 48 Ru -0.00027 0.04185 0.24909 49 Ru -0.00143 0.08308 -0.34672 50 Ru 0.01729 0.65145 0.12403 51 Ru -0.00129 -0.00988 -0.01426 52 Ru -0.00537 -0.44242 0.08870 53 Ru -0.00963 -2.18749 -0.84214 54 Ru 0.00018 -0.00424 1.64552 55 Ru 0.00003 0.05330 -2.36765 56 Ru -0.00140 -0.07827 0.37595 57 Ru -0.00358 0.16527 -0.27265 58 Ru 0.00136 0.21432 0.10081 59 Ru -0.00167 -0.00463 -0.03695 60 Ru -0.00321 -1.00654 -1.23737 61 Ru 0.00033 0.00487 1.64798 62 Ru 0.00005 -0.06194 -2.38212 63 Ru 0.00140 0.06227 0.31378 64 Ru -0.00294 -0.07823 -0.28124 65 Ru 0.01206 -0.22148 -0.31387 66 Ru -0.00314 -0.04056 0.03262 67 O 0.03934 -0.07385 0.04877 68 O -0.02195 0.03486 0.87556 69 O -0.00227 0.01695 -0.12228 70 O -0.20078 0.25599 0.30831 71 Ti 0.02207 0.91942 0.00386 72 Ti -0.00484 2.88857 -1.75138 73 Ti 0.03058 -0.37850 0.86873 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197931 0.003160 20.154865 ( 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 -0.006252 0.016279 23.352025 ( 0.0000, 0.0000, 0.0000) 9 O 3.202062 -0.003395 22.764119 ( 0.0000, 0.0000, 0.0000) 10 O 1.254146 1.550290 21.410252 ( 0.0000, 0.0000, 0.0000) 11 O 5.143045 1.548981 21.409855 ( 0.0000, 0.0000, 0.0000) 12 O -0.002128 0.040025 25.693556 ( 0.0000, 0.0000, 0.0000) 13 O 4.424659 1.577443 24.668495 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197352 3.112501 20.174189 ( 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 -0.007693 3.043023 23.357937 ( 0.0000, 0.0000, 0.0000) 23 O 3.203330 3.111991 22.722641 ( 0.0000, 0.0000, 0.0000) 24 O 1.231100 4.668499 21.437391 ( 0.0000, 0.0000, 0.0000) 25 O 5.164423 4.668652 21.430594 ( 0.0000, 0.0000, 0.0000) 26 O 4.461610 4.624765 24.714671 ( 0.0000, 0.0000, 0.0000) 27 O 1.925173 4.626673 24.691508 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198222 6.222428 20.177119 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008545 6.304192 23.374133 ( 0.0000, 0.0000, 0.0000) 37 O 3.201515 6.234078 22.541239 ( 0.0000, 0.0000, 0.0000) 38 O 1.235900 7.785742 21.410261 ( 0.0000, 0.0000, 0.0000) 39 O 5.161088 7.785278 21.407308 ( 0.0000, 0.0000, 0.0000) 40 O -0.000884 6.231953 25.927121 ( 0.0000, 0.0000, 0.0000) 41 O 4.415587 7.770575 24.752531 ( 0.0000, 0.0000, 0.0000) 42 O 1.967995 7.769204 24.741711 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000316 0.017330 21.413312 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198883 1.545565 21.474408 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191684 -0.043552 24.912315 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004403 1.586404 24.646297 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000018 3.106156 21.429275 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198555 4.658403 21.456686 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191532 3.110528 24.890798 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000122 6.226264 21.444353 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199274 7.801147 21.457616 ( 0.0000, 0.0000, 0.0000) 67 O 3.170864 6.137195 26.825649 ( 0.0000, 0.0000, 0.0000) 68 O 3.171519 3.036223 26.590677 ( 0.0000, 0.0000, 0.0000) 69 O 3.180816 0.133121 26.587950 ( 0.0000, 0.0000, 0.0000) 70 O 1.961958 1.575083 24.648520 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.190511 6.168216 25.183481 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001563 4.693364 25.005237 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004851 7.766748 24.692433 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:24:10 -1.72 +inf -534.787695 3 1 iter: 2 14:25:08 -2.49 -2.68 -535.353539 3 1 iter: 3 14:26:06 -2.99 -2.13 -534.830039 3 1 iter: 4 14:27:03 -3.43 -2.59 -534.737426 3 1 iter: 5 14:28:01 -3.71 -2.68 -534.702433 3 1 iter: 6 14:28:59 -3.56 -2.82 -534.688564 3 1 iter: 7 14:29:57 -4.04 -3.04 -534.686839 3 1 iter: 8 14:30:55 -4.08 -2.99 -534.711021 3 1 iter: 9 14:31:54 -4.49 -2.98 -534.696586 2 1 iter: 10 14:32:52 -4.75 -3.21 -534.693173 3 1 iter: 11 14:33:50 -4.52 -3.18 -534.684780 2 1 iter: 12 14:34:47 -4.46 -3.38 -534.686438 2 1 iter: 13 14:35:45 -4.74 -3.68 -534.685909 2 1 iter: 14 14:36:44 -5.37 -3.61 -534.688679 3 1 iter: 15 14:37:41 -5.75 -3.80 -534.686205 2 1 iter: 16 14:38:39 -5.83 -3.80 -534.687762 2 1 iter: 17 14:39:38 -6.10 -4.06 -534.687867 2 1 iter: 18 14:40:36 -6.13 -4.06 -534.687122 2 1 iter: 19 14:41:34 -6.39 -4.14 -534.686865 2 1 iter: 20 14:42:33 -6.42 -3.93 -534.687652 2 1 iter: 21 14:43:31 -6.64 -4.29 -534.687274 2 1 iter: 22 14:44:28 -6.75 -4.42 -534.687355 2 1 iter: 23 14:45:27 -6.79 -4.43 -534.688045 2 1 iter: 24 14:46:25 -7.07 -4.29 -534.687440 2 1 iter: 25 14:47:23 -7.43 -4.64 -534.687495 2 1 Converged after 25 iterations. Dipole moment: (-54.716431, -58.444062, -0.402365) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +423.557700 Potential: -587.245323 External: +0.000000 XC: -394.957309 Entropy (-ST): -1.699628 Local: +24.807250 -------------------------- Free energy: -535.537309 Extrapolated: -534.687495 Dipole-layer corrected work functions: 5.687236, 6.907975 eV Fermi level: -6.29761 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.36314 0.43881 0 335 -6.33556 0.39584 0 336 -6.31779 0.36687 0 337 -6.23590 0.23363 1 334 -6.36186 0.43689 1 335 -6.33247 0.39086 1 336 -6.30206 0.34076 1 337 -6.28148 0.30651 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00028 0.00158 -0.34267 1 O 0.00011 -0.00165 0.49019 2 O -0.46297 -0.00142 -0.66659 3 O 0.46299 -0.00130 -0.66652 4 O -0.00183 0.00055 0.03081 5 O 0.00448 -0.17052 0.28231 6 O 0.00824 0.02545 -0.07795 7 O -0.00765 0.02473 -0.07722 8 O 0.02405 0.16828 -0.76147 9 O -0.01356 0.04693 0.09310 10 O 0.02369 0.06840 0.00036 11 O -0.03178 0.07440 -0.02356 12 O -0.00176 0.55519 1.20438 13 O 0.22462 0.09544 0.22235 14 O 0.00040 -0.03202 -0.35559 15 O 0.00039 0.00827 0.48992 16 O -0.45393 -0.00276 -0.65531 17 O 0.45390 -0.00290 -0.65539 18 O 0.00037 -0.00550 -0.00860 19 O 0.00569 -0.16351 0.32762 20 O -0.04143 -0.01800 -0.02691 21 O 0.04135 -0.01713 -0.02521 22 O 0.00383 0.30648 0.60903 23 O -0.02377 0.03973 0.22334 24 O -0.08484 0.04964 -0.02084 25 O 0.08768 0.05035 0.01403 26 O 0.80649 -0.22615 0.49478 27 O -0.80055 -0.20173 0.47845 28 O 0.00050 -0.04601 -0.38452 29 O -0.00020 -0.00615 0.53589 30 O -0.45780 0.00772 -0.66214 31 O 0.45768 0.00793 -0.66222 32 O -0.00632 -0.00215 0.01512 33 O 0.00904 -0.00659 0.42703 34 O -0.03944 0.00064 -0.04501 35 O 0.03921 0.00046 -0.04328 36 O 0.00503 -0.69561 0.46272 37 O -0.01116 -0.02303 -0.00042 38 O -0.00457 -0.05199 0.02605 39 O -0.00235 -0.04267 0.02543 40 O -0.01211 -0.88277 -0.22454 41 O -0.00999 0.06750 0.05468 42 O -0.02892 0.08497 -0.02277 43 O -0.00008 0.00903 1.44499 44 O 0.00000 -0.01197 1.42657 45 O 0.00012 -0.00187 1.39886 46 Ru 0.00017 0.00191 1.63310 47 Ru 0.00020 0.00972 -2.40829 48 Ru -0.00026 0.04231 0.25176 49 Ru -0.00178 0.08057 -0.33493 50 Ru 0.01106 0.43021 -0.10508 51 Ru -0.00138 -0.01828 -0.03319 52 Ru -0.00197 -0.16678 -0.00234 53 Ru -0.00567 -1.55560 -1.00970 54 Ru 0.00021 -0.00308 1.63923 55 Ru -0.00001 0.05387 -2.37420 56 Ru -0.00140 -0.07827 0.37483 57 Ru -0.00355 0.15995 -0.26735 58 Ru 0.00085 0.18471 0.19532 59 Ru -0.00167 0.00238 -0.04550 60 Ru -0.01209 -0.61497 -0.30746 61 Ru 0.00034 0.00431 1.64280 62 Ru 0.00005 -0.06299 -2.38934 63 Ru 0.00117 0.06082 0.30954 64 Ru -0.00320 -0.06720 -0.28367 65 Ru 0.00745 -0.10882 -0.38400 66 Ru -0.00239 -0.04520 0.00790 67 O 0.03700 -0.01402 -0.01535 68 O -0.00437 0.07174 -0.02836 69 O -0.00418 0.01950 -0.02739 70 O -0.21505 0.07897 0.24005 71 Ti 0.01916 0.45482 0.04984 72 Ti -0.00615 2.37888 -2.03175 73 Ti 0.02085 -0.27823 0.73814 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197908 0.003155 20.155253 ( 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 -0.005979 0.018571 23.341608 ( 0.0000, 0.0000, 0.0000) 9 O 3.201885 -0.002798 22.765266 ( 0.0000, 0.0000, 0.0000) 10 O 1.254426 1.551070 21.410235 ( 0.0000, 0.0000, 0.0000) 11 O 5.142659 1.549838 21.409531 ( 0.0000, 0.0000, 0.0000) 12 O -0.002139 0.047999 25.709032 ( 0.0000, 0.0000, 0.0000) 13 O 4.427496 1.578889 24.671424 ( 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 3.197357 3.112436 20.174088 ( 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 -0.007626 3.047207 23.365874 ( 0.0000, 0.0000, 0.0000) 23 O 3.203025 3.112487 22.725434 ( 0.0000, 0.0000, 0.0000) 24 O 1.229961 4.669139 21.437122 ( 0.0000, 0.0000, 0.0000) 25 O 5.165587 4.669301 21.430768 ( 0.0000, 0.0000, 0.0000) 26 O 4.472253 4.621926 24.720933 ( 0.0000, 0.0000, 0.0000) 27 O 1.914613 4.624148 24.697572 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198141 6.222396 20.177302 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008487 6.295082 23.379610 ( 0.0000, 0.0000, 0.0000) 37 O 3.201372 6.233790 22.541192 ( 0.0000, 0.0000, 0.0000) 38 O 1.235887 7.785048 21.410582 ( 0.0000, 0.0000, 0.0000) 39 O 5.161006 7.784708 21.407619 ( 0.0000, 0.0000, 0.0000) 40 O -0.001037 6.219764 25.923889 ( 0.0000, 0.0000, 0.0000) 41 O 4.415151 7.771485 24.753203 ( 0.0000, 0.0000, 0.0000) 42 O 1.967983 7.770341 24.741421 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000465 0.023094 21.412292 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198865 1.545344 21.474013 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191654 -0.046047 24.912410 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004481 1.565792 24.633709 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000007 3.108541 21.431624 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198534 4.658424 21.456120 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191391 3.102185 24.885620 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000021 6.224728 21.439575 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199243 7.800580 21.457750 ( 0.0000, 0.0000, 0.0000) 67 O 3.171337 6.136936 26.825542 ( 0.0000, 0.0000, 0.0000) 68 O 3.171440 3.037083 26.591556 ( 0.0000, 0.0000, 0.0000) 69 O 3.180766 0.133365 26.587472 ( 0.0000, 0.0000, 0.0000) 70 O 1.959247 1.576328 24.651660 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.190758 6.174626 25.184051 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001639 4.724260 24.979831 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004573 7.763079 24.701982 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:49:35 -1.89 +inf -535.485391 4 1 iter: 2 14:50:32 -1.79 -2.29 -572.386393 35 1 iter: 3 14:51:29 -2.11 -1.38 -535.097409 4 1 iter: 4 14:52:28 -2.79 -2.60 -534.999925 3 1 iter: 5 14:53:26 -3.45 -2.80 -534.974778 3 1 iter: 6 14:54:25 -3.80 -2.96 -534.956576 2 1 iter: 7 14:55:23 -3.74 -3.04 -534.943901 3 1 iter: 8 14:56:21 -3.57 -3.07 -535.332477 3 1 iter: 9 14:57:19 -3.78 -2.33 -534.956028 3 1 iter: 10 14:58:17 -4.21 -3.14 -534.953491 2 1 iter: 11 14:59:15 -4.54 -3.18 -534.946563 3 1 iter: 12 15:00:14 -4.66 -3.29 -534.951038 3 1 iter: 13 15:01:12 -4.75 -3.32 -534.946886 2 1 iter: 14 15:02:10 -4.79 -3.56 -534.942116 3 1 iter: 15 15:03:08 -5.51 -3.35 -534.944729 2 1 iter: 16 15:04:06 -5.58 -3.77 -534.944389 2 1 iter: 17 15:05:04 -5.80 -3.99 -534.943637 2 1 iter: 18 15:06:02 -6.11 -3.91 -534.944161 2 1 iter: 19 15:07:00 -6.30 -4.14 -534.944772 2 1 iter: 20 15:07:58 -6.65 -4.18 -534.943552 2 1 iter: 21 15:08:57 -6.65 -4.04 -534.944651 2 1 iter: 22 15:09:55 -6.63 -4.25 -534.945096 2 1 iter: 23 15:10:53 -7.02 -4.23 -534.944250 2 1 iter: 24 15:11:51 -7.22 -4.41 -534.944740 2 1 iter: 25 15:12:50 -7.17 -4.47 -534.944546 2 1 iter: 26 15:13:48 -7.15 -4.69 -534.944405 2 1 iter: 27 15:14:46 -7.49 -4.80 -534.944401 2 1 Converged after 27 iterations. Dipole moment: (-54.743065, -59.401409, -0.403634) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.712053 Potential: -589.123254 External: +0.000000 XC: -395.486749 Entropy (-ST): -1.696714 Local: +24.801907 -------------------------- Free energy: -535.792758 Extrapolated: -534.944401 Dipole-layer corrected work functions: 5.686668, 6.911259 eV Fermi level: -6.29896 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.36510 0.43971 0 335 -6.33626 0.39478 0 336 -6.31981 0.36795 0 337 -6.23813 0.23497 1 334 -6.36338 0.43712 1 335 -6.33467 0.39223 1 336 -6.30292 0.33993 1 337 -6.28304 0.30685 Gap: 0.019 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00030 -0.00089 -0.34430 1 O 0.00013 -0.00123 0.49274 2 O -0.46286 -0.00192 -0.66527 3 O 0.46289 -0.00181 -0.66520 4 O -0.00195 0.00412 0.02685 5 O 0.00494 -0.15242 0.27764 6 O 0.00770 0.02441 -0.07710 7 O -0.00711 0.02370 -0.07630 8 O 0.00169 0.06401 -0.43461 9 O -0.00874 0.04553 0.10438 10 O 0.02930 0.12271 0.00898 11 O -0.03528 0.12734 -0.01155 12 O -0.00259 0.15004 1.06119 13 O 0.20771 -0.04152 0.15750 14 O 0.00039 -0.02699 -0.35144 15 O 0.00041 0.00769 0.49100 16 O -0.45436 -0.00245 -0.65447 17 O 0.45435 -0.00257 -0.65454 18 O 0.00028 -0.00758 -0.01144 19 O 0.00543 -0.17236 0.32007 20 O -0.04314 -0.01788 -0.02564 21 O 0.04310 -0.01707 -0.02410 22 O -0.00506 0.12652 0.45693 23 O -0.02023 0.04862 0.20134 24 O -0.04317 0.04401 -0.01965 25 O 0.04923 0.04475 0.01223 26 O 0.51178 -0.24770 0.48777 27 O -0.49695 -0.22684 0.49208 28 O 0.00050 -0.04650 -0.38482 29 O -0.00014 -0.00547 0.53708 30 O -0.45679 0.00803 -0.66136 31 O 0.45666 0.00823 -0.66140 32 O -0.00570 0.00022 0.01592 33 O 0.00896 -0.01179 0.40972 34 O -0.03949 0.00105 -0.04345 35 O 0.03926 0.00093 -0.04179 36 O 0.00964 -0.59119 0.55971 37 O -0.01052 -0.02916 0.02434 38 O -0.03214 -0.03273 0.02886 39 O 0.02921 -0.02639 0.03028 40 O -0.00628 -0.29098 0.03878 41 O 0.12158 0.04968 0.05526 42 O -0.15500 0.06520 -0.01777 43 O -0.00007 0.00880 1.44533 44 O 0.00000 -0.01184 1.42768 45 O 0.00012 -0.00178 1.39968 46 Ru 0.00018 0.00098 1.63395 47 Ru 0.00017 0.00947 -2.40541 48 Ru -0.00033 0.04283 0.25302 49 Ru -0.00203 0.08280 -0.32426 50 Ru 0.00687 0.26366 -0.23713 51 Ru -0.00168 -0.00105 -0.02883 52 Ru -0.00205 -0.02594 -0.03795 53 Ru -0.00524 -1.13969 -1.06411 54 Ru 0.00023 -0.00209 1.64007 55 Ru -0.00004 0.05451 -2.37088 56 Ru -0.00141 -0.07905 0.37337 57 Ru -0.00348 0.14944 -0.26260 58 Ru 0.00062 0.14843 0.22643 59 Ru -0.00141 -0.01582 -0.02758 60 Ru -0.01122 -0.29588 -0.09719 61 Ru 0.00033 0.00423 1.64503 62 Ru 0.00003 -0.06366 -2.38684 63 Ru 0.00097 0.06032 0.30471 64 Ru -0.00326 -0.06070 -0.29192 65 Ru 0.00439 -0.01398 -0.38452 66 Ru -0.00233 -0.03758 0.00310 67 O 0.03445 0.02099 -0.03417 68 O 0.00191 0.07775 -0.23614 69 O -0.00484 0.01819 0.01088 70 O -0.19610 -0.05481 0.15774 71 Ti 0.01677 0.16056 0.05062 72 Ti -0.00991 1.92606 -2.23192 73 Ti 0.01276 -0.16331 0.70928 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O Ru O 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 3.197883 0.003182 20.155610 ( 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 -0.005996 0.019885 23.333808 ( 0.0000, 0.0000, 0.0000) 9 O 3.201752 -0.002183 22.766574 ( 0.0000, 0.0000, 0.0000) 10 O 1.254768 1.552457 21.410300 ( 0.0000, 0.0000, 0.0000) 11 O 5.142227 1.551289 21.409310 ( 0.0000, 0.0000, 0.0000) 12 O -0.002149 0.052460 25.723791 ( 0.0000, 0.0000, 0.0000) 13 O 4.430264 1.578999 24.673836 ( 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 3.197362 3.112347 20.173956 ( 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 -0.007645 3.049744 23.372606 ( 0.0000, 0.0000, 0.0000) 23 O 3.202742 3.113108 22.728065 ( 0.0000, 0.0000, 0.0000) 24 O 1.229201 4.669755 21.436848 ( 0.0000, 0.0000, 0.0000) 25 O 5.166402 4.669925 21.430927 ( 0.0000, 0.0000, 0.0000) 26 O 4.480319 4.618708 24.727423 ( 0.0000, 0.0000, 0.0000) 27 O 1.906751 4.621223 24.704112 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198063 6.222385 20.177495 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008377 6.286461 23.386137 ( 0.0000, 0.0000, 0.0000) 37 O 3.201229 6.233416 22.541400 ( 0.0000, 0.0000, 0.0000) 38 O 1.235586 7.784516 21.410943 ( 0.0000, 0.0000, 0.0000) 39 O 5.161247 7.784275 21.407993 ( 0.0000, 0.0000, 0.0000) 40 O -0.001128 6.213062 25.923273 ( 0.0000, 0.0000, 0.0000) 41 O 4.415961 7.772282 24.753894 ( 0.0000, 0.0000, 0.0000) 42 O 1.966816 7.771360 24.741176 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000580 0.027466 21.409949 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198844 1.545332 21.473676 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191617 -0.047365 24.912210 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004563 1.548214 24.620036 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000003 3.110656 21.434340 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198514 4.658216 21.455753 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191265 3.096700 24.881382 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000055 6.224097 21.434637 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199209 7.800081 21.457869 ( 0.0000, 0.0000, 0.0000) 67 O 3.171807 6.137000 26.825293 ( 0.0000, 0.0000, 0.0000) 68 O 3.171407 3.038009 26.591261 ( 0.0000, 0.0000, 0.0000) 69 O 3.180708 0.133603 26.587296 ( 0.0000, 0.0000, 0.0000) 70 O 1.956643 1.576274 24.654069 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.190994 6.178481 25.184594 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001763 4.752045 24.951057 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004364 7.760462 24.711875 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:17:02 -1.96 +inf -535.663549 4 1 iter: 2 15:17:55 -1.83 -2.31 -569.392335 35 1 iter: 3 15:18:53 -2.13 -1.40 -535.346620 4 1 iter: 4 15:19:52 -2.76 -2.54 -535.212514 4 1 iter: 5 15:20:50 -3.50 -2.80 -535.182586 3 1 iter: 6 15:21:48 -3.87 -3.05 -535.163805 3 1 iter: 7 15:22:46 -3.93 -3.11 -535.152723 3 1 iter: 8 15:23:44 -3.90 -3.10 -535.290219 3 1 iter: 9 15:24:42 -4.11 -2.56 -535.155232 3 1 iter: 10 15:25:40 -4.22 -3.36 -535.164483 3 1 iter: 11 15:26:39 -4.78 -3.23 -535.159044 3 1 iter: 12 15:27:37 -4.75 -3.29 -535.163453 2 1 iter: 13 15:28:35 -4.82 -3.22 -535.154241 2 1 iter: 14 15:29:33 -5.01 -3.70 -535.155234 2 1 iter: 15 15:30:31 -5.35 -3.69 -535.152494 2 1 iter: 16 15:31:29 -5.74 -3.98 -535.152201 2 1 iter: 17 15:32:27 -6.13 -3.87 -535.154831 2 1 iter: 18 15:33:25 -6.16 -3.85 -535.152722 2 1 iter: 19 15:34:23 -6.52 -4.16 -535.152705 2 1 iter: 20 15:35:21 -6.71 -4.03 -535.152833 2 1 iter: 21 15:36:19 -6.63 -4.22 -535.153602 2 1 iter: 22 15:37:18 -6.65 -4.27 -535.152990 2 1 iter: 23 15:38:16 -6.88 -4.43 -535.153328 2 1 iter: 24 15:39:14 -7.15 -4.77 -535.153246 2 1 iter: 25 15:40:12 -7.44 -4.76 -535.153238 2 1 Converged after 25 iterations. Dipole moment: (-54.748459, -60.033816, -0.409819) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.532194 Potential: -590.714800 External: +0.000000 XC: -395.919980 Entropy (-ST): -1.694422 Local: +24.796559 -------------------------- Free energy: -536.000449 Extrapolated: -535.153238 Dipole-layer corrected work functions: 5.686765, 6.930120 eV Fermi level: -6.30844 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.37477 0.43999 0 335 -6.34335 0.39093 0 336 -6.32960 0.36846 0 337 -6.24874 0.23668 1 334 -6.37459 0.43973 1 335 -6.34488 0.39339 1 336 -6.31153 0.33848 1 337 -6.29246 0.30676 Gap: 0.018 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00030 -0.00294 -0.34617 1 O 0.00016 -0.00077 0.49477 2 O -0.46252 -0.00231 -0.66516 3 O 0.46256 -0.00221 -0.66509 4 O -0.00191 0.00943 0.02720 5 O 0.00534 -0.13254 0.26381 6 O 0.00784 0.02335 -0.07673 7 O -0.00725 0.02266 -0.07588 8 O -0.01107 -0.00849 -0.19559 9 O -0.00397 0.04439 0.10338 10 O 0.02591 0.15228 0.01542 11 O -0.03103 0.15612 -0.00256 12 O -0.00037 -0.07562 0.92123 13 O 0.19292 -0.11852 0.10643 14 O 0.00038 -0.02020 -0.34752 15 O 0.00042 0.00714 0.49123 16 O -0.45466 -0.00225 -0.65485 17 O 0.45467 -0.00237 -0.65492 18 O 0.00024 -0.01007 -0.01582 19 O 0.00520 -0.17406 0.31447 20 O -0.04425 -0.01789 -0.02526 21 O 0.04422 -0.01714 -0.02386 22 O -0.00986 0.00781 0.37297 23 O -0.01708 0.05310 0.19802 24 O -0.02137 0.04284 -0.01687 25 O 0.02904 0.04363 0.01178 26 O 0.29050 -0.26556 0.47357 27 O -0.28652 -0.24149 0.48886 28 O 0.00052 -0.04685 -0.38568 29 O -0.00009 -0.00515 0.53768 30 O -0.45568 0.00820 -0.66181 31 O 0.45555 0.00840 -0.66182 32 O -0.00520 0.00133 0.01991 33 O 0.00886 -0.01480 0.40135 34 O -0.03919 0.00168 -0.04192 35 O 0.03898 0.00162 -0.04035 36 O 0.00478 -0.60625 0.64738 37 O -0.01028 -0.03329 0.03848 38 O -0.03847 -0.02303 0.02493 39 O 0.03756 -0.01916 0.02792 40 O -0.00595 0.11843 0.21972 41 O 0.17143 0.04119 0.05248 42 O -0.18973 0.05631 -0.01117 43 O -0.00006 0.00876 1.44302 44 O 0.00001 -0.01158 1.42607 45 O 0.00012 -0.00206 1.39782 46 Ru 0.00019 0.00003 1.63136 47 Ru 0.00014 0.00935 -2.40821 48 Ru -0.00039 0.04351 0.25295 49 Ru -0.00226 0.08651 -0.31495 50 Ru 0.00329 0.14743 -0.29676 51 Ru -0.00176 0.00691 -0.02157 52 Ru -0.00174 0.04127 -0.02525 53 Ru -0.00243 -0.80523 -1.02879 54 Ru 0.00025 -0.00094 1.63742 55 Ru -0.00007 0.05538 -2.37355 56 Ru -0.00141 -0.07957 0.37077 57 Ru -0.00339 0.13496 -0.25758 58 Ru 0.00061 0.12011 0.21173 59 Ru -0.00124 -0.01665 -0.01268 60 Ru -0.00866 -0.09021 0.07048 61 Ru 0.00032 0.00393 1.64362 62 Ru 0.00002 -0.06452 -2.38950 63 Ru 0.00077 0.06002 0.30020 64 Ru -0.00335 -0.05580 -0.30202 65 Ru 0.00230 0.03900 -0.36861 66 Ru -0.00212 -0.03162 0.00665 67 O 0.03340 0.04339 -0.04740 68 O 0.00464 0.07866 -0.36503 69 O -0.00530 0.01617 0.01504 70 O -0.18600 -0.12787 0.08845 71 Ti 0.01574 -0.00193 0.06204 72 Ti -0.01144 1.70376 -2.23990 73 Ti 0.01041 -0.10178 0.73749 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O Ru O 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 3.197858 0.003266 20.155989 ( 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 -0.006158 0.020561 23.327889 ( 0.0000, 0.0000, 0.0000) 9 O 3.201664 -0.001557 22.767885 ( 0.0000, 0.0000, 0.0000) 10 O 1.255062 1.554148 21.410425 ( 0.0000, 0.0000, 0.0000) 11 O 5.141845 1.553038 21.409163 ( 0.0000, 0.0000, 0.0000) 12 O -0.002125 0.055280 25.737643 ( 0.0000, 0.0000, 0.0000) 13 O 4.432967 1.578455 24.675840 ( 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 3.197366 3.112229 20.173771 ( 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 -0.007703 3.051282 23.378854 ( 0.0000, 0.0000, 0.0000) 23 O 3.202481 3.113792 22.730766 ( 0.0000, 0.0000, 0.0000) 24 O 1.228596 4.670392 21.436595 ( 0.0000, 0.0000, 0.0000) 25 O 5.167073 4.670572 21.431087 ( 0.0000, 0.0000, 0.0000) 26 O 4.486524 4.615190 24.733980 ( 0.0000, 0.0000, 0.0000) 27 O 1.900613 4.618056 24.710834 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197987 6.222381 20.177740 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008334 6.277036 23.393684 ( 0.0000, 0.0000, 0.0000) 37 O 3.201082 6.232987 22.541739 ( 0.0000, 0.0000, 0.0000) 38 O 1.235256 7.784042 21.411260 ( 0.0000, 0.0000, 0.0000) 39 O 5.161531 7.783879 21.408338 ( 0.0000, 0.0000, 0.0000) 40 O -0.001227 6.209936 25.924348 ( 0.0000, 0.0000, 0.0000) 41 O 4.417090 7.773054 24.754565 ( 0.0000, 0.0000, 0.0000) 42 O 1.965522 7.772363 24.740997 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000664 0.030925 21.407108 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198821 1.545401 21.473425 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191580 -0.048272 24.912274 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004616 1.533166 24.606481 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000014 3.112566 21.436865 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198496 4.658010 21.455540 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191172 3.092878 24.878176 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000115 6.223898 21.429761 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199177 7.799631 21.458060 ( 0.0000, 0.0000, 0.0000) 67 O 3.172287 6.137258 26.824938 ( 0.0000, 0.0000, 0.0000) 68 O 3.171386 3.038948 26.590231 ( 0.0000, 0.0000, 0.0000) 69 O 3.180643 0.133824 26.587048 ( 0.0000, 0.0000, 0.0000) 70 O 1.954050 1.575608 24.655860 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191230 6.181167 25.185271 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001905 4.779072 24.921569 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004159 7.758289 24.722626 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:42:31 -2.01 +inf -535.713454 4 1 iter: 2 15:43:29 -1.96 -2.38 -561.709106 31 1 iter: 3 15:44:27 -2.26 -1.45 -535.452762 4 1 iter: 4 15:45:25 -2.91 -2.67 -535.379346 3 1 iter: 5 15:46:23 -3.60 -2.93 -535.363612 3 1 iter: 6 15:47:20 -4.02 -3.07 -535.346628 3 1 iter: 7 15:48:13 -4.12 -3.16 -535.339460 3 1 iter: 8 15:49:09 -4.10 -3.18 -535.393314 3 1 iter: 9 15:50:07 -4.45 -2.79 -535.339897 3 1 iter: 10 15:51:05 -4.45 -3.33 -535.347886 3 1 iter: 11 15:52:03 -4.94 -3.32 -535.345134 3 1 iter: 12 15:53:01 -4.86 -3.33 -535.348716 2 1 iter: 13 15:53:59 -4.91 -3.27 -535.341982 2 1 iter: 14 15:54:57 -5.13 -3.70 -535.342226 2 1 iter: 15 15:55:55 -5.50 -3.72 -535.339400 2 1 iter: 16 15:56:53 -6.20 -3.98 -535.339868 2 1 iter: 17 15:57:51 -6.23 -4.12 -535.340608 2 1 iter: 18 15:58:49 -6.28 -4.15 -535.339296 2 1 iter: 19 15:59:47 -6.64 -4.04 -535.339741 2 1 iter: 20 16:00:45 -6.74 -4.12 -535.340403 2 1 iter: 21 16:01:43 -6.81 -4.17 -535.340420 2 1 iter: 22 16:02:41 -6.73 -4.33 -535.339971 2 1 iter: 23 16:03:40 -6.95 -4.58 -535.340427 2 1 iter: 24 16:04:37 -7.45 -4.53 -535.340122 2 1 Converged after 24 iterations. Dipole moment: (-54.739745, -60.487812, -0.417434) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.100625 Potential: -592.083459 External: +0.000000 XC: -396.301265 Entropy (-ST): -1.693256 Local: +24.790604 -------------------------- Free energy: -536.186750 Extrapolated: -535.340122 Dipole-layer corrected work functions: 5.685888, 6.952348 eV Fermi level: -6.31912 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.38547 0.44003 0 335 -6.35088 0.38583 0 336 -6.34041 0.36868 0 337 -6.26026 0.23798 1 334 -6.38810 0.44395 1 335 -6.35636 0.39470 1 336 -6.32154 0.33736 1 337 -6.30293 0.30642 Gap: 0.018 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00031 -0.00437 -0.34724 1 O 0.00018 -0.00037 0.49688 2 O -0.46218 -0.00275 -0.66391 3 O 0.46224 -0.00265 -0.66383 4 O -0.00179 0.01180 0.02777 5 O 0.00567 -0.11309 0.24683 6 O 0.00776 0.02229 -0.07594 7 O -0.00717 0.02161 -0.07502 8 O -0.02268 -0.09392 -0.04227 9 O 0.00053 0.04248 0.09669 10 O 0.02020 0.17470 0.01934 11 O -0.02481 0.17812 0.00403 12 O -0.00234 -0.23989 0.75578 13 O 0.17115 -0.17731 0.06225 14 O 0.00037 -0.01312 -0.34325 15 O 0.00044 0.00651 0.49163 16 O -0.45502 -0.00211 -0.65412 17 O 0.45504 -0.00223 -0.65418 18 O 0.00021 -0.01045 -0.01835 19 O 0.00500 -0.17081 0.31301 20 O -0.04567 -0.01772 -0.02433 21 O 0.04566 -0.01703 -0.02311 22 O -0.00370 -0.08504 0.29516 23 O -0.01384 0.05653 0.18369 24 O -0.00256 0.04156 -0.01474 25 O 0.01125 0.04261 0.01040 26 O 0.12336 -0.28934 0.45239 27 O -0.14615 -0.27820 0.48307 28 O 0.00055 -0.04680 -0.38502 29 O -0.00005 -0.00479 0.53864 30 O -0.45474 0.00839 -0.66108 31 O 0.45459 0.00857 -0.66109 32 O -0.00463 0.00215 0.02310 33 O 0.00875 -0.01624 0.39005 34 O -0.03950 0.00219 -0.03981 35 O 0.03930 0.00219 -0.03833 36 O 0.00041 -0.55210 0.64908 37 O -0.01001 -0.03669 0.05155 38 O -0.04422 -0.01539 0.02208 39 O 0.04462 -0.01375 0.02623 40 O -0.00720 0.41477 0.36294 41 O 0.19759 0.03655 0.04492 42 O -0.19937 0.05024 -0.00799 43 O -0.00004 0.00857 1.44484 44 O 0.00001 -0.01130 1.42859 45 O 0.00012 -0.00218 1.39981 46 Ru 0.00020 -0.00107 1.63204 47 Ru 0.00010 0.00906 -2.40554 48 Ru -0.00045 0.04448 0.25425 49 Ru -0.00246 0.08915 -0.30652 50 Ru 0.00024 0.05870 -0.31880 51 Ru -0.00187 0.01546 -0.01143 52 Ru -0.00021 0.08355 -0.02561 53 Ru -0.00020 -0.55815 -0.95841 54 Ru 0.00026 0.00020 1.63800 55 Ru -0.00010 0.05640 -2.37075 56 Ru -0.00141 -0.08031 0.36946 57 Ru -0.00332 0.11987 -0.25333 58 Ru 0.00050 0.08886 0.18534 59 Ru -0.00100 -0.02032 0.00420 60 Ru -0.00550 0.06247 0.18616 61 Ru 0.00031 0.00373 1.64541 62 Ru 0.00002 -0.06532 -2.38681 63 Ru 0.00060 0.05973 0.29785 64 Ru -0.00343 -0.05251 -0.31329 65 Ru 0.00046 0.07969 -0.34649 66 Ru -0.00187 -0.02039 0.01535 67 O 0.03227 0.06282 -0.04617 68 O 0.00502 0.07318 -0.43963 69 O -0.00593 0.01465 0.02927 70 O -0.17565 -0.18702 0.03062 71 Ti 0.01463 -0.11966 0.06163 72 Ti -0.01553 1.56048 -2.42072 73 Ti 0.00836 -0.02505 0.78738 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O Ru O 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 3.197834 0.003362 20.156368 ( 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 -0.006416 0.020516 23.322967 ( 0.0000, 0.0000, 0.0000) 9 O 3.201616 -0.000961 22.769078 ( 0.0000, 0.0000, 0.0000) 10 O 1.255281 1.555940 21.410569 ( 0.0000, 0.0000, 0.0000) 11 O 5.141542 1.554886 21.409063 ( 0.0000, 0.0000, 0.0000) 12 O -0.002121 0.057148 25.749760 ( 0.0000, 0.0000, 0.0000) 13 O 4.435408 1.577563 24.677472 ( 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 3.197370 3.112115 20.173573 ( 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 -0.007673 3.052166 23.384424 ( 0.0000, 0.0000, 0.0000) 23 O 3.202253 3.114483 22.733268 ( 0.0000, 0.0000, 0.0000) 24 O 1.228127 4.671012 21.436365 ( 0.0000, 0.0000, 0.0000) 25 O 5.167609 4.671203 21.431230 ( 0.0000, 0.0000, 0.0000) 26 O 4.491428 4.611533 24.740192 ( 0.0000, 0.0000, 0.0000) 27 O 1.895489 4.614602 24.717347 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197918 6.222382 20.178006 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008339 6.268241 23.400791 ( 0.0000, 0.0000, 0.0000) 37 O 3.200940 6.232541 22.542162 ( 0.0000, 0.0000, 0.0000) 38 O 1.234914 7.783623 21.411539 ( 0.0000, 0.0000, 0.0000) 39 O 5.161834 7.783519 21.408653 ( 0.0000, 0.0000, 0.0000) 40 O -0.001342 6.208800 25.926401 ( 0.0000, 0.0000, 0.0000) 41 O 4.418216 7.773800 24.755137 ( 0.0000, 0.0000, 0.0000) 42 O 1.964404 7.773324 24.740843 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000724 0.033723 21.404363 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198797 1.545540 21.473284 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191559 -0.049013 24.912384 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004648 1.520095 24.594038 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000024 3.114175 21.439005 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198481 4.657784 21.455485 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191114 3.090112 24.875546 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000160 6.223954 21.425232 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199147 7.799300 21.458352 ( 0.0000, 0.0000, 0.0000) 67 O 3.172750 6.137642 26.824661 ( 0.0000, 0.0000, 0.0000) 68 O 3.171355 3.039788 26.589097 ( 0.0000, 0.0000, 0.0000) 69 O 3.180575 0.134027 26.586884 ( 0.0000, 0.0000, 0.0000) 70 O 1.951598 1.574586 24.657169 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191455 6.183156 25.185896 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002082 4.804864 24.890996 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003967 7.756781 24.733747 ( 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 16:06:49 -2.06 +inf -535.649706 4 1 iter: 2 16:07:47 -2.47 -2.66 -540.242484 4 1 iter: 3 16:08:45 -2.77 -1.73 -535.772116 4 1 iter: 4 16:09:43 -3.34 -2.42 -535.555074 3 1 iter: 5 16:10:41 -3.94 -2.88 -535.547000 3 1 iter: 6 16:11:39 -4.24 -3.03 -535.518732 3 1 iter: 7 16:12:37 -4.33 -3.16 -535.513164 3 1 iter: 8 16:13:35 -4.69 -3.11 -535.516485 3 1 iter: 9 16:14:33 -4.54 -3.47 -535.518386 2 1 iter: 10 16:15:31 -4.72 -3.33 -535.512330 3 1 iter: 11 16:16:29 -4.89 -3.22 -535.515041 3 1 iter: 12 16:17:27 -4.99 -3.40 -535.520800 3 1 iter: 13 16:18:26 -5.20 -3.33 -535.515235 3 1 iter: 14 16:19:24 -5.33 -3.67 -535.513965 2 1 iter: 15 16:20:22 -5.76 -4.00 -535.514232 2 1 iter: 16 16:21:20 -6.00 -3.97 -535.512752 2 1 iter: 17 16:22:18 -6.28 -3.90 -535.513221 2 1 iter: 18 16:23:16 -6.54 -4.12 -535.514250 2 1 iter: 19 16:24:14 -6.40 -4.07 -535.513262 2 1 iter: 20 16:25:12 -6.38 -4.33 -535.512670 2 1 iter: 21 16:26:10 -6.51 -4.08 -535.513203 2 1 iter: 22 16:27:08 -6.63 -4.48 -535.512930 2 1 iter: 23 16:28:06 -6.79 -4.31 -535.513083 2 1 iter: 24 16:29:04 -7.15 -4.50 -535.513346 2 1 iter: 25 16:30:02 -7.73 -4.57 -535.513202 2 1 Converged after 25 iterations. Dipole moment: (-54.722792, -60.795417, -0.426281) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.507592 Potential: -593.327966 External: +0.000000 XC: -396.634424 Entropy (-ST): -1.692857 Local: +24.788025 -------------------------- Free energy: -536.359631 Extrapolated: -535.513202 Dipole-layer corrected work functions: 5.685920, 6.979219 eV Fermi level: -6.33257 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.39961 0.44107 0 335 -6.36104 0.38046 0 336 -6.35391 0.36877 0 337 -6.27456 0.23927 1 334 -6.40495 0.44897 1 335 -6.37021 0.39533 1 336 -6.33419 0.33603 1 337 -6.31596 0.30572 Gap: 0.018 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00031 -0.00569 -0.34852 1 O 0.00020 0.00004 0.49906 2 O -0.46287 -0.00309 -0.66380 3 O 0.46294 -0.00299 -0.66373 4 O -0.00166 0.01537 0.02977 5 O 0.00594 -0.09415 0.23046 6 O 0.00804 0.02122 -0.07611 7 O -0.00746 0.02054 -0.07512 8 O -0.03120 -0.15813 0.05299 9 O 0.00406 0.04194 0.09132 10 O 0.01482 0.19044 0.02224 11 O -0.01922 0.19469 0.00914 12 O -0.00013 -0.40557 0.60916 13 O 0.15828 -0.22462 0.02702 14 O 0.00036 -0.00597 -0.34077 15 O 0.00045 0.00586 0.49200 16 O -0.45642 -0.00204 -0.65454 17 O 0.45645 -0.00217 -0.65460 18 O 0.00020 -0.01160 -0.01907 19 O 0.00481 -0.16260 0.31354 20 O -0.04661 -0.01739 -0.02426 21 O 0.04660 -0.01677 -0.02323 22 O -0.00278 -0.15399 0.22851 23 O -0.01188 0.05809 0.17400 24 O 0.01183 0.04043 -0.01261 25 O -0.00267 0.04151 0.00948 26 O 0.01230 -0.32768 0.44729 27 O -0.03273 -0.29395 0.45705 28 O 0.00058 -0.04581 -0.38479 29 O -0.00002 -0.00447 0.53932 30 O -0.45508 0.00850 -0.66144 31 O 0.45492 0.00868 -0.66143 32 O -0.00411 0.00304 0.02661 33 O 0.00867 -0.01702 0.38152 34 O -0.03966 0.00256 -0.03862 35 O 0.03948 0.00263 -0.03722 36 O -0.01117 -0.50420 0.61829 37 O -0.00998 -0.03999 0.06326 38 O -0.04607 -0.01086 0.02124 39 O 0.04724 -0.01109 0.02614 40 O -0.00703 0.61292 0.45115 41 O 0.21100 0.03484 0.03400 42 O -0.19925 0.04687 -0.00962 43 O -0.00003 0.00839 1.44407 44 O 0.00002 -0.01099 1.42838 45 O 0.00012 -0.00231 1.39917 46 Ru 0.00021 -0.00218 1.63179 47 Ru 0.00007 0.00882 -2.40779 48 Ru -0.00051 0.04526 0.25439 49 Ru -0.00261 0.09018 -0.30092 50 Ru -0.00229 -0.01787 -0.32238 51 Ru -0.00202 0.02403 -0.00265 52 Ru 0.00134 0.11304 -0.01942 53 Ru -0.00076 -0.35042 -0.84572 54 Ru 0.00027 0.00130 1.63777 55 Ru -0.00013 0.05747 -2.37304 56 Ru -0.00141 -0.08072 0.36678 57 Ru -0.00325 0.10514 -0.25112 58 Ru 0.00055 0.05730 0.15183 59 Ru -0.00088 -0.01984 0.01628 60 Ru -0.00365 0.18090 0.29436 61 Ru 0.00031 0.00348 1.64620 62 Ru 0.00001 -0.06623 -2.38904 63 Ru 0.00047 0.05940 0.29512 64 Ru -0.00351 -0.04995 -0.32488 65 Ru -0.00113 0.11390 -0.33150 66 Ru -0.00167 -0.01385 0.02108 67 O 0.03151 0.07966 -0.04718 68 O 0.00495 0.06316 -0.49677 69 O -0.00649 0.01362 0.03792 70 O -0.16907 -0.23559 -0.01321 71 Ti 0.01289 -0.21312 0.06584 72 Ti -0.01499 1.36709 -2.50816 73 Ti 0.00165 0.03226 0.85552 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O Ru O 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 3.197812 0.003491 20.156779 ( 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 -0.006744 0.019981 23.318373 ( 0.0000, 0.0000, 0.0000) 9 O 3.201594 -0.000357 22.770225 ( 0.0000, 0.0000, 0.0000) 10 O 1.255445 1.557844 21.410730 ( 0.0000, 0.0000, 0.0000) 11 O 5.141292 1.556858 21.408995 ( 0.0000, 0.0000, 0.0000) 12 O -0.002085 0.057837 25.760777 ( 0.0000, 0.0000, 0.0000) 13 O 4.437787 1.576355 24.678869 ( 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 3.197375 3.111989 20.173375 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007634 3.052625 23.389580 ( 0.0000, 0.0000, 0.0000) 23 O 3.202035 3.115188 22.735724 ( 0.0000, 0.0000, 0.0000) 24 O 1.227744 4.671635 21.436151 ( 0.0000, 0.0000, 0.0000) 25 O 5.168061 4.671837 21.431367 ( 0.0000, 0.0000, 0.0000) 26 O 4.495755 4.607421 24.746489 ( 0.0000, 0.0000, 0.0000) 27 O 1.891030 4.611008 24.723634 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197852 6.222390 20.178309 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008480 6.259721 23.407433 ( 0.0000, 0.0000, 0.0000) 37 O 3.200795 6.232061 22.542680 ( 0.0000, 0.0000, 0.0000) 38 O 1.234583 7.783215 21.411818 ( 0.0000, 0.0000, 0.0000) 39 O 5.162128 7.783157 21.408973 ( 0.0000, 0.0000, 0.0000) 40 O -0.001458 6.208726 25.928949 ( 0.0000, 0.0000, 0.0000) 41 O 4.419317 7.774570 24.755594 ( 0.0000, 0.0000, 0.0000) 42 O 1.963436 7.774296 24.740652 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000766 0.036012 21.401743 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198772 1.545756 21.473225 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191554 -0.049667 24.912601 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004697 1.508306 24.582714 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000036 3.115525 21.440788 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198466 4.657577 21.455524 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191072 3.088059 24.873569 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000195 6.224240 21.420779 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199118 7.799014 21.458706 ( 0.0000, 0.0000, 0.0000) 67 O 3.173215 6.138154 26.824398 ( 0.0000, 0.0000, 0.0000) 68 O 3.171312 3.040514 26.587775 ( 0.0000, 0.0000, 0.0000) 69 O 3.180502 0.134225 26.586755 ( 0.0000, 0.0000, 0.0000) 70 O 1.949155 1.573230 24.658181 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191666 6.184625 25.186567 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002244 4.829427 24.859426 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003843 7.755678 24.745801 ( 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 16:32:06 -2.07 +inf -536.036194 4 1 iter: 2 16:33:04 -1.99 -2.40 -560.314662 36 1 iter: 3 16:34:02 -2.28 -1.46 -535.841631 4 1 iter: 4 16:35:00 -2.90 -2.55 -535.718535 4 1 iter: 5 16:35:58 -3.63 -2.91 -535.702246 3 1 iter: 6 16:36:57 -4.05 -3.06 -535.680764 3 1 iter: 7 16:37:54 -4.25 -3.24 -535.674913 2 1 iter: 8 16:38:52 -4.31 -3.23 -535.695240 3 1 iter: 9 16:39:50 -4.63 -3.02 -535.673290 3 1 iter: 10 16:40:48 -4.54 -3.30 -535.680243 3 1 iter: 11 16:41:46 -4.93 -3.39 -535.678805 3 1 iter: 12 16:42:44 -5.00 -3.37 -535.677798 3 1 iter: 13 16:43:42 -4.93 -3.47 -535.674133 2 1 iter: 14 16:44:40 -5.28 -3.89 -535.675603 2 1 iter: 15 16:45:38 -5.69 -3.76 -535.673152 2 1 iter: 16 16:46:36 -6.00 -4.00 -535.674989 3 1 iter: 17 16:47:34 -6.12 -3.97 -535.673681 2 1 iter: 18 16:48:32 -6.29 -4.21 -535.674151 2 1 iter: 19 16:49:30 -6.54 -4.26 -535.673232 2 1 iter: 20 16:50:28 -6.80 -4.06 -535.673870 2 1 iter: 21 16:51:27 -6.69 -4.40 -535.673218 2 1 iter: 22 16:52:25 -7.05 -4.21 -535.673737 2 1 iter: 23 16:53:23 -6.93 -4.44 -535.673580 2 1 iter: 24 16:54:21 -7.15 -4.54 -535.674008 2 1 iter: 25 16:55:19 -7.86 -4.81 -535.673774 2 1 Converged after 25 iterations. Dipole moment: (-54.692475, -60.973924, -0.436104) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.800294 Potential: -594.470255 External: +0.000000 XC: -396.937512 Entropy (-ST): -1.692057 Local: +24.779727 -------------------------- Free energy: -536.519802 Extrapolated: -535.673774 Dipole-layer corrected work functions: 5.685763, 7.008866 eV Fermi level: -6.34731 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.41552 0.44280 0 335 -6.37210 0.37444 0 336 -6.36880 0.36900 0 337 -6.29014 0.24055 1 334 -6.42326 0.45415 1 335 -6.38543 0.39611 1 336 -6.34834 0.33504 1 337 -6.33014 0.30477 Gap: 0.018 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00030 -0.00676 -0.34885 1 O 0.00021 0.00037 0.50194 2 O -0.46218 -0.00325 -0.66333 3 O 0.46227 -0.00315 -0.66326 4 O -0.00144 0.01816 0.02870 5 O 0.00614 -0.07665 0.21076 6 O 0.00837 0.02026 -0.07550 7 O -0.00780 0.01959 -0.07447 8 O -0.03353 -0.22438 0.11226 9 O 0.00652 0.04033 0.08094 10 O 0.00984 0.19809 0.02339 11 O -0.01365 0.20306 0.01201 12 O -0.00394 -0.50543 0.47347 13 O 0.14892 -0.25445 -0.00105 14 O 0.00035 0.00118 -0.33796 15 O 0.00047 0.00542 0.49315 16 O -0.45618 -0.00193 -0.65460 17 O 0.45623 -0.00207 -0.65466 18 O 0.00016 -0.01193 -0.02130 19 O 0.00468 -0.15155 0.31660 20 O -0.04735 -0.01713 -0.02379 21 O 0.04733 -0.01656 -0.02290 22 O -0.00445 -0.20910 0.17806 23 O -0.01092 0.05551 0.15661 24 O 0.02202 0.03906 -0.01057 25 O -0.01314 0.03986 0.00816 26 O -0.07890 -0.33287 0.40556 27 O 0.06383 -0.29284 0.41430 28 O 0.00062 -0.04477 -0.38479 29 O 0.00001 -0.00430 0.54054 30 O -0.45403 0.00835 -0.66135 31 O 0.45387 0.00852 -0.66133 32 O -0.00361 0.00343 0.02774 33 O 0.00867 -0.01720 0.36681 34 O -0.03976 0.00297 -0.03717 35 O 0.03959 0.00309 -0.03583 36 O -0.00522 -0.45213 0.55204 37 O -0.00973 -0.04010 0.06905 38 O -0.04262 -0.00393 0.01320 39 O 0.04438 -0.00578 0.01821 40 O -0.00556 0.75130 0.46395 41 O 0.21246 0.03025 0.02321 42 O -0.18849 0.03997 -0.01109 43 O -0.00003 0.00809 1.44300 44 O 0.00002 -0.01038 1.42774 45 O 0.00012 -0.00260 1.39812 46 Ru 0.00022 -0.00335 1.63047 47 Ru 0.00005 0.00873 -2.40805 48 Ru -0.00056 0.04644 0.25509 49 Ru -0.00273 0.09070 -0.29635 50 Ru -0.00430 -0.07124 -0.32074 51 Ru -0.00223 0.03097 0.00520 52 Ru 0.00216 0.13451 -0.01103 53 Ru -0.00297 -0.21423 -0.74427 54 Ru 0.00028 0.00257 1.63649 55 Ru -0.00016 0.05849 -2.37371 56 Ru -0.00142 -0.08133 0.36447 57 Ru -0.00320 0.08844 -0.24989 58 Ru 0.00055 0.03242 0.12482 59 Ru -0.00096 -0.01841 0.02603 60 Ru -0.00247 0.26967 0.38892 61 Ru 0.00030 0.00310 1.64602 62 Ru 0.00001 -0.06725 -2.38948 63 Ru 0.00033 0.05881 0.29273 64 Ru -0.00359 -0.04712 -0.33686 65 Ru -0.00231 0.13341 -0.34286 66 Ru -0.00166 -0.00851 0.02718 67 O 0.03032 0.09245 -0.04365 68 O 0.00384 0.04807 -0.53341 69 O -0.00663 0.01330 0.04441 70 O -0.17056 -0.26951 -0.04378 71 Ti 0.01191 -0.29045 0.07065 72 Ti -0.01981 1.24088 -2.39485 73 Ti -0.00638 0.06546 0.94583 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O Ru O 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 3.197791 0.003657 20.157195 ( 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 -0.007088 0.018708 23.313903 ( 0.0000, 0.0000, 0.0000) 9 O 3.201594 0.000262 22.771305 ( 0.0000, 0.0000, 0.0000) 10 O 1.255562 1.559898 21.410905 ( 0.0000, 0.0000, 0.0000) 11 O 5.141090 1.558994 21.408944 ( 0.0000, 0.0000, 0.0000) 12 O -0.002103 0.057708 25.770971 ( 0.0000, 0.0000, 0.0000) 13 O 4.440223 1.574839 24.680078 ( 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 3.197378 3.111855 20.173140 ( 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 -0.007621 3.052606 23.394552 ( 0.0000, 0.0000, 0.0000) 23 O 3.201809 3.115886 22.738110 ( 0.0000, 0.0000, 0.0000) 24 O 1.227427 4.672279 21.435946 ( 0.0000, 0.0000, 0.0000) 25 O 5.168443 4.672488 21.431497 ( 0.0000, 0.0000, 0.0000) 26 O 4.499520 4.603087 24.752595 ( 0.0000, 0.0000, 0.0000) 27 O 1.887234 4.607297 24.729714 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197788 6.222400 20.178636 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008523 6.251322 23.413507 ( 0.0000, 0.0000, 0.0000) 37 O 3.200645 6.231564 22.543270 ( 0.0000, 0.0000, 0.0000) 38 O 1.234297 7.782860 21.412005 ( 0.0000, 0.0000, 0.0000) 39 O 5.162379 7.782834 21.409202 ( 0.0000, 0.0000, 0.0000) 40 O -0.001560 6.209737 25.931424 ( 0.0000, 0.0000, 0.0000) 41 O 4.420416 7.775332 24.755950 ( 0.0000, 0.0000, 0.0000) 42 O 1.962606 7.775243 24.740423 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000791 0.037954 21.399070 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198742 1.546056 21.473246 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191555 -0.050188 24.912938 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004782 1.497010 24.571939 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000048 3.116696 21.442368 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198448 4.657386 21.455659 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191036 3.086678 24.872456 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000220 6.224690 21.415857 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199088 7.798763 21.459148 ( 0.0000, 0.0000, 0.0000) 67 O 3.173693 6.138817 26.824177 ( 0.0000, 0.0000, 0.0000) 68 O 3.171249 3.041087 26.586088 ( 0.0000, 0.0000, 0.0000) 69 O 3.180424 0.134434 26.586676 ( 0.0000, 0.0000, 0.0000) 70 O 1.946523 1.571497 24.658986 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191879 6.185452 25.187335 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002477 4.854181 24.828007 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003813 7.754775 24.759662 ( 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 16:57:29 -2.06 +inf -536.140881 4 1 iter: 2 16:58:27 -2.04 -2.42 -558.093346 36 1 iter: 3 16:59:25 -2.32 -1.47 -535.951307 4 1 iter: 4 17:00:23 -2.95 -2.62 -535.863836 3 1 iter: 5 17:01:21 -3.65 -2.96 -535.852447 3 1 iter: 6 17:02:19 -4.11 -3.02 -535.829255 3 1 iter: 7 17:03:17 -4.33 -3.23 -535.824679 2 1 iter: 8 17:04:15 -4.37 -3.23 -535.837478 2 1 iter: 9 17:05:12 -4.66 -3.13 -535.822313 3 1 iter: 10 17:06:07 -4.57 -3.32 -535.828646 3 1 iter: 11 17:07:01 -4.99 -3.40 -535.827883 3 1 iter: 12 17:07:58 -5.00 -3.36 -535.823487 2 1 iter: 13 17:08:56 -4.96 -3.81 -535.822587 2 1 iter: 14 17:09:53 -5.43 -3.95 -535.824151 2 1 iter: 15 17:10:51 -5.89 -3.87 -535.822411 2 1 iter: 16 17:11:49 -6.11 -4.03 -535.824057 3 1 iter: 17 17:12:47 -6.31 -4.00 -535.823209 2 1 iter: 18 17:13:45 -6.39 -4.10 -535.823031 2 1 iter: 19 17:14:43 -6.57 -4.33 -535.822922 2 1 iter: 20 17:15:41 -6.84 -4.39 -535.822987 2 1 iter: 21 17:16:39 -6.74 -4.43 -535.822161 2 1 iter: 22 17:17:37 -6.99 -4.08 -535.823073 2 1 iter: 23 17:18:35 -7.18 -4.63 -535.822711 2 1 iter: 24 17:19:33 -7.17 -4.57 -535.822578 2 1 iter: 25 17:20:30 -7.28 -4.39 -535.822848 2 1 iter: 26 17:21:28 -7.62 -4.74 -535.822812 2 1 Converged after 26 iterations. Dipole moment: (-54.653623, -61.042864, -0.445170) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.085117 Potential: -595.594681 External: +0.000000 XC: -397.244112 Entropy (-ST): -1.691423 Local: +24.776575 -------------------------- Free energy: -536.668524 Extrapolated: -535.822812 Dipole-layer corrected work functions: 5.685453, 7.036060 eV Fermi level: -6.36076 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.43080 0.44553 0 335 -6.38250 0.36943 0 336 -6.38156 0.36789 0 337 -6.30419 0.24150 1 334 -6.44056 0.45970 1 335 -6.39921 0.39665 1 336 -6.36125 0.33415 1 337 -6.34284 0.30356 Gap: 0.018 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00029 -0.00741 -0.34859 1 O 0.00023 0.00114 0.50438 2 O -0.46201 -0.00336 -0.66269 3 O 0.46211 -0.00326 -0.66262 4 O -0.00122 0.02013 0.02877 5 O 0.00627 -0.05957 0.18943 6 O 0.00874 0.01921 -0.07506 7 O -0.00817 0.01856 -0.07398 8 O -0.03123 -0.28257 0.16625 9 O 0.00775 0.03954 0.07050 10 O 0.00524 0.19962 0.02267 11 O -0.00901 0.20593 0.01301 12 O -0.00536 -0.57801 0.41191 13 O 0.13404 -0.27600 -0.02786 14 O 0.00034 0.00792 -0.33584 15 O 0.00048 0.00451 0.49401 16 O -0.45646 -0.00215 -0.65456 17 O 0.45652 -0.00230 -0.65461 18 O 0.00009 -0.01123 -0.02181 19 O 0.00459 -0.13735 0.32172 20 O -0.04799 -0.01681 -0.02317 21 O 0.04796 -0.01630 -0.02245 22 O -0.00341 -0.25460 0.13546 23 O -0.01141 0.05356 0.14402 24 O 0.02942 0.03653 -0.01018 25 O -0.02127 0.03717 0.00562 26 O -0.16219 -0.29203 0.35173 27 O 0.14900 -0.28394 0.38222 28 O 0.00066 -0.04315 -0.38416 29 O 0.00003 -0.00411 0.54168 30 O -0.45369 0.00847 -0.66111 31 O 0.45352 0.00863 -0.66108 32 O -0.00309 0.00387 0.02936 33 O 0.00863 -0.01660 0.34833 34 O -0.03999 0.00344 -0.03556 35 O 0.03984 0.00360 -0.03428 36 O 0.00093 -0.31433 0.42449 37 O -0.00938 -0.04086 0.07483 38 O -0.03771 0.00119 0.00407 39 O 0.03979 -0.00211 0.00917 40 O -0.00406 0.85473 0.47647 41 O 0.20892 0.02522 0.01157 42 O -0.17473 0.03298 -0.01397 43 O -0.00002 0.00828 1.44327 44 O 0.00003 -0.01027 1.42842 45 O 0.00012 -0.00281 1.39837 46 Ru 0.00022 -0.00401 1.63055 47 Ru 0.00001 0.00863 -2.40820 48 Ru -0.00059 0.04773 0.25685 49 Ru -0.00283 0.09084 -0.29376 50 Ru -0.00583 -0.11936 -0.30622 51 Ru -0.00233 0.03855 0.01355 52 Ru 0.00205 0.14607 -0.00891 53 Ru -0.00533 -0.09060 -0.65952 54 Ru 0.00028 0.00331 1.63679 55 Ru -0.00020 0.05911 -2.37368 56 Ru -0.00142 -0.08219 0.36267 57 Ru -0.00314 0.07027 -0.25064 58 Ru 0.00042 0.00518 0.10254 59 Ru -0.00114 -0.01946 0.03826 60 Ru -0.00245 0.33730 0.43966 61 Ru 0.00029 0.00268 1.64720 62 Ru 0.00001 -0.06788 -2.38918 63 Ru 0.00022 0.05827 0.29170 64 Ru -0.00364 -0.04376 -0.34937 65 Ru -0.00320 0.15271 -0.34385 66 Ru -0.00173 -0.00083 0.03423 67 O 0.02902 0.10252 -0.03220 68 O 0.00156 0.02831 -0.52888 69 O -0.00655 0.01308 0.05372 70 O -0.16816 -0.29726 -0.06703 71 Ti 0.01064 -0.35366 0.06208 72 Ti -0.01704 0.94673 -2.25775 73 Ti -0.00987 0.13036 1.00834 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O 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 3.197771 0.003861 20.157655 ( 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 -0.007401 0.016638 23.309501 ( 0.0000, 0.0000, 0.0000) 9 O 3.201601 0.000937 22.772365 ( 0.0000, 0.0000, 0.0000) 10 O 1.255640 1.562143 21.411079 ( 0.0000, 0.0000, 0.0000) 11 O 5.140918 1.561350 21.408888 ( 0.0000, 0.0000, 0.0000) 12 O -0.002143 0.056856 25.781746 ( 0.0000, 0.0000, 0.0000) 13 O 4.442737 1.572973 24.681116 ( 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 3.197382 3.111720 20.172878 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007597 3.052115 23.399595 ( 0.0000, 0.0000, 0.0000) 23 O 3.201546 3.116625 22.740601 ( 0.0000, 0.0000, 0.0000) 24 O 1.227146 4.672954 21.435720 ( 0.0000, 0.0000, 0.0000) 25 O 5.168785 4.673169 21.431606 ( 0.0000, 0.0000, 0.0000) 26 O 4.502802 4.598989 24.758592 ( 0.0000, 0.0000, 0.0000) 27 O 1.883965 4.603388 24.736013 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197723 6.222416 20.179013 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008465 6.244005 23.418408 ( 0.0000, 0.0000, 0.0000) 37 O 3.200484 6.231011 22.543979 ( 0.0000, 0.0000, 0.0000) 38 O 1.234058 7.782529 21.412086 ( 0.0000, 0.0000, 0.0000) 39 O 5.162582 7.782522 21.409328 ( 0.0000, 0.0000, 0.0000) 40 O -0.001650 6.211782 25.934084 ( 0.0000, 0.0000, 0.0000) 41 O 4.421555 7.776104 24.756199 ( 0.0000, 0.0000, 0.0000) 42 O 1.961867 7.776194 24.740125 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000802 0.039586 21.396342 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198709 1.546471 21.473363 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191552 -0.050655 24.913313 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004912 1.485828 24.561010 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000059 3.117668 21.443881 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198425 4.657165 21.455947 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190988 3.085819 24.871806 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000239 6.225384 21.410362 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199052 7.798574 21.459716 ( 0.0000, 0.0000, 0.0000) 67 O 3.174204 6.139656 26.824095 ( 0.0000, 0.0000, 0.0000) 68 O 3.171148 3.041458 26.584331 ( 0.0000, 0.0000, 0.0000) 69 O 3.180340 0.134665 26.586715 ( 0.0000, 0.0000, 0.0000) 70 O 1.943630 1.569301 24.659665 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192099 6.185669 25.188052 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002685 4.877541 24.795537 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003817 7.754582 24.775679 ( 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 17:23:39 -2.04 +inf -536.306657 4 1 iter: 2 17:24:37 -1.99 -2.39 -560.170775 33 1 iter: 3 17:25:35 -2.28 -1.46 -536.110616 4 1 iter: 4 17:26:33 -2.88 -2.58 -536.002596 4 1 iter: 5 17:27:31 -3.59 -2.94 -535.991028 3 1 iter: 6 17:28:29 -4.04 -3.01 -535.966548 3 1 iter: 7 17:29:27 -4.28 -3.24 -535.961601 2 1 iter: 8 17:30:25 -4.36 -3.24 -535.972675 2 1 iter: 9 17:31:23 -4.67 -3.15 -535.959222 3 1 iter: 10 17:32:21 -4.59 -3.36 -535.964171 3 1 iter: 11 17:33:19 -4.94 -3.43 -535.963492 3 1 iter: 12 17:34:17 -5.01 -3.41 -535.960307 3 1 iter: 13 17:35:15 -4.94 -3.73 -535.958550 2 1 iter: 14 17:36:09 -5.38 -3.87 -535.961068 2 1 iter: 15 17:37:03 -5.88 -3.77 -535.959193 2 1 iter: 16 17:38:01 -6.00 -4.14 -535.960876 3 1 iter: 17 17:38:59 -6.22 -3.90 -535.959592 2 1 iter: 18 17:39:57 -6.40 -4.18 -535.959765 2 1 iter: 19 17:40:56 -6.61 -4.27 -535.958943 2 1 iter: 20 17:42:00 -6.92 -4.16 -535.959742 2 1 iter: 21 17:42:58 -6.66 -4.28 -535.958977 2 1 iter: 22 17:43:56 -7.01 -4.30 -535.959539 2 1 iter: 23 17:44:54 -7.10 -4.57 -535.959333 2 1 iter: 24 17:45:53 -7.49 -4.76 -535.959570 2 1 Converged after 24 iterations. Dipole moment: (-54.618631, -61.002450, -0.455521) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.283081 Potential: -596.651392 External: +0.000000 XC: -397.522549 Entropy (-ST): -1.689771 Local: +24.776176 -------------------------- Free energy: -536.804455 Extrapolated: -535.959570 Dipole-layer corrected work functions: 5.684830, 7.066841 eV Fermi level: -6.37584 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.44827 0.44904 0 335 -6.39781 0.36980 0 336 -6.39251 0.36106 0 337 -6.32001 0.24264 1 334 -6.45931 0.46491 1 335 -6.41479 0.39744 1 336 -6.37605 0.33369 1 337 -6.35696 0.30196 No gap Forces in eV/Ang: 0 O 0.00028 -0.00811 -0.34759 1 O 0.00024 0.00181 0.50645 2 O -0.46130 -0.00348 -0.66199 3 O 0.46143 -0.00338 -0.66193 4 O -0.00103 0.02222 0.02985 5 O 0.00631 -0.04181 0.16756 6 O 0.00939 0.01802 -0.07449 7 O -0.00884 0.01738 -0.07335 8 O -0.02387 -0.31460 0.21638 9 O 0.00779 0.03955 0.05888 10 O 0.00155 0.19407 0.02280 11 O -0.00524 0.20230 0.01449 12 O -0.00042 -0.62349 0.31919 13 O 0.11890 -0.28965 -0.05918 14 O 0.00033 0.01465 -0.33367 15 O 0.00050 0.00361 0.49450 16 O -0.45611 -0.00223 -0.65453 17 O 0.45618 -0.00239 -0.65456 18 O -0.00001 -0.00981 -0.02165 19 O 0.00453 -0.12026 0.32772 20 O -0.04827 -0.01629 -0.02248 21 O 0.04822 -0.01586 -0.02195 22 O -0.00424 -0.27849 0.10398 23 O -0.01370 0.05103 0.13800 24 O 0.03443 0.03257 -0.01078 25 O -0.02724 0.03325 0.00261 26 O -0.22966 -0.24394 0.30121 27 O 0.23330 -0.26024 0.34186 28 O 0.00070 -0.04079 -0.38317 29 O 0.00004 -0.00385 0.54268 30 O -0.45286 0.00842 -0.66080 31 O 0.45268 0.00857 -0.66076 32 O -0.00254 0.00406 0.03185 33 O 0.00852 -0.01541 0.33071 34 O -0.04006 0.00389 -0.03387 35 O 0.03992 0.00412 -0.03266 36 O -0.02154 -0.15538 0.28264 37 O -0.00932 -0.04166 0.08081 38 O -0.03106 0.00490 -0.00549 39 O 0.03315 0.00038 -0.00016 40 O -0.00242 0.89671 0.45332 41 O 0.19634 0.02447 -0.00280 42 O -0.15284 0.03062 -0.02050 43 O -0.00001 0.00834 1.44428 44 O 0.00004 -0.01006 1.42985 45 O 0.00012 -0.00295 1.39937 46 Ru 0.00023 -0.00477 1.62912 47 Ru -0.00003 0.00840 -2.40697 48 Ru -0.00064 0.04892 0.25974 49 Ru -0.00291 0.09124 -0.29119 50 Ru -0.00704 -0.16360 -0.27826 51 Ru -0.00240 0.04536 0.02278 52 Ru 0.00140 0.14519 0.00835 53 Ru -0.00926 0.02203 -0.55228 54 Ru 0.00029 0.00405 1.63567 55 Ru -0.00023 0.05978 -2.37245 56 Ru -0.00140 -0.08281 0.36148 57 Ru -0.00308 0.05048 -0.25218 58 Ru 0.00025 -0.02279 0.07862 59 Ru -0.00141 -0.01928 0.05277 60 Ru -0.00254 0.38709 0.49093 61 Ru 0.00029 0.00230 1.64696 62 Ru 0.00002 -0.06845 -2.38772 63 Ru 0.00012 0.05751 0.29193 64 Ru -0.00366 -0.04034 -0.36233 65 Ru -0.00386 0.16808 -0.33161 66 Ru -0.00180 0.00590 0.04557 67 O 0.02820 0.10967 -0.02404 68 O -0.00067 0.00504 -0.51533 69 O -0.00620 0.01318 0.05331 70 O -0.15770 -0.31690 -0.08595 71 Ti 0.00937 -0.40129 0.05907 72 Ti -0.01707 0.67036 -2.07931 73 Ti -0.00923 0.21993 1.05553 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O 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 3.197751 0.004114 20.158180 ( 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 -0.007615 0.014010 23.305311 ( 0.0000, 0.0000, 0.0000) 9 O 3.201602 0.001689 22.773395 ( 0.0000, 0.0000, 0.0000) 10 O 1.255692 1.564538 21.411275 ( 0.0000, 0.0000, 0.0000) 11 O 5.140764 1.563895 21.408843 ( 0.0000, 0.0000, 0.0000) 12 O -0.002112 0.055359 25.792614 ( 0.0000, 0.0000, 0.0000) 13 O 4.445340 1.570747 24.681859 ( 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 3.197384 3.111591 20.172592 ( 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 -0.007593 3.051317 23.404828 ( 0.0000, 0.0000, 0.0000) 23 O 3.201216 3.117407 22.743319 ( 0.0000, 0.0000, 0.0000) 24 O 1.226890 4.673644 21.435455 ( 0.0000, 0.0000, 0.0000) 25 O 5.169096 4.673867 21.431686 ( 0.0000, 0.0000, 0.0000) 26 O 4.505628 4.595199 24.764560 ( 0.0000, 0.0000, 0.0000) 27 O 1.881421 4.599436 24.742469 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197658 6.222437 20.179464 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008737 6.238183 23.421929 ( 0.0000, 0.0000, 0.0000) 37 O 3.200306 6.230390 22.544840 ( 0.0000, 0.0000, 0.0000) 38 O 1.233882 7.782209 21.412046 ( 0.0000, 0.0000, 0.0000) 39 O 5.162718 7.782209 21.409340 ( 0.0000, 0.0000, 0.0000) 40 O -0.001726 6.214416 25.936595 ( 0.0000, 0.0000, 0.0000) 41 O 4.422677 7.776947 24.756290 ( 0.0000, 0.0000, 0.0000) 42 O 1.961282 7.777215 24.739698 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000802 0.040839 21.393669 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198672 1.547013 21.473603 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191537 -0.051170 24.913949 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005112 1.474835 24.550186 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000069 3.118392 21.445308 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198396 4.656923 21.456451 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190926 3.085455 24.871889 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000252 6.226347 21.404411 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199012 7.798446 21.460493 ( 0.0000, 0.0000, 0.0000) 67 O 3.174760 6.140673 26.824098 ( 0.0000, 0.0000, 0.0000) 68 O 3.171009 3.041561 26.582425 ( 0.0000, 0.0000, 0.0000) 69 O 3.180253 0.134926 26.586755 ( 0.0000, 0.0000, 0.0000) 70 O 1.940565 1.566625 24.660216 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192327 6.185276 25.188815 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002914 4.899597 24.762168 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003800 7.755610 24.793930 ( 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 17:48:04 -2.04 +inf -536.115047 3 1 iter: 2 17:49:02 -2.88 -2.87 -536.224135 4 1 iter: 3 17:49:59 -3.27 -2.53 -536.377116 3 1 iter: 4 17:50:58 -3.53 -2.30 -536.110231 3 1 iter: 5 17:51:56 -4.09 -2.99 -536.085852 3 1 iter: 6 17:52:54 -4.30 -3.15 -536.078761 2 1 iter: 7 17:53:52 -4.31 -3.29 -536.075691 3 1 iter: 8 17:54:50 -4.60 -3.37 -536.079530 3 1 iter: 9 17:55:48 -4.80 -3.51 -536.092275 3 1 iter: 10 17:56:46 -5.05 -3.13 -536.078848 3 1 iter: 11 17:57:44 -5.14 -3.69 -536.081286 2 1 iter: 12 17:58:42 -5.12 -3.68 -536.078926 3 1 iter: 13 17:59:40 -5.56 -3.95 -536.080497 2 1 iter: 14 18:00:39 -5.91 -3.90 -536.079139 2 1 iter: 15 18:01:36 -6.00 -4.08 -536.079448 2 1 iter: 16 18:02:34 -6.43 -4.33 -536.079460 2 1 iter: 17 18:03:27 -6.73 -4.35 -536.079406 2 1 iter: 18 18:04:22 -6.55 -4.40 -536.079441 2 1 iter: 19 18:05:24 -6.76 -4.46 -536.080458 2 1 iter: 20 18:06:23 -7.10 -4.08 -536.079373 2 1 iter: 21 18:07:22 -7.51 -4.45 -536.079380 2 1 Converged after 21 iterations. Dipole moment: (-54.569507, -60.864054, -0.464601) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.638019 Potential: -597.838899 External: +0.000000 XC: -397.807851 Entropy (-ST): -1.688911 Local: +24.773807 -------------------------- Free energy: -536.923835 Extrapolated: -536.079380 Dipole-layer corrected work functions: 5.685261, 7.094822 eV Fermi level: -6.39004 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.46616 0.45440 0 335 -6.41222 0.37014 0 336 -6.40290 0.35474 0 337 -6.33450 0.24307 1 334 -6.47731 0.47021 1 335 -6.42885 0.39721 1 336 -6.38969 0.33274 1 337 -6.36991 0.29989 No gap Forces in eV/Ang: 0 O 0.00028 -0.00805 -0.34810 1 O 0.00026 0.00268 0.50843 2 O -0.46242 -0.00371 -0.66214 3 O 0.46257 -0.00362 -0.66209 4 O -0.00082 0.02494 0.03163 5 O 0.00625 -0.02511 0.14331 6 O 0.00987 0.01671 -0.07543 7 O -0.00933 0.01611 -0.07424 8 O -0.01491 -0.33982 0.25728 9 O 0.00676 0.03894 0.04385 10 O -0.00227 0.17822 0.02195 11 O -0.00090 0.18769 0.01496 12 O 0.00065 -0.63420 0.22852 13 O 0.10911 -0.30220 -0.08821 14 O 0.00033 0.02048 -0.33365 15 O 0.00051 0.00223 0.49506 16 O -0.45751 -0.00241 -0.65540 17 O 0.45759 -0.00258 -0.65542 18 O -0.00017 -0.00865 -0.02076 19 O 0.00453 -0.10005 0.33388 20 O -0.04859 -0.01567 -0.02290 21 O 0.04853 -0.01531 -0.02254 22 O -0.00629 -0.27276 0.06068 23 O -0.01691 0.04586 0.13210 24 O 0.03746 0.02750 -0.01236 25 O -0.03165 0.02806 -0.00173 26 O -0.27660 -0.19068 0.25409 27 O 0.28417 -0.21216 0.28851 28 O 0.00074 -0.03772 -0.38348 29 O 0.00006 -0.00328 0.54376 30 O -0.45389 0.00859 -0.66131 31 O 0.45371 0.00873 -0.66126 32 O -0.00190 0.00427 0.03376 33 O 0.00855 -0.01347 0.30652 34 O -0.04035 0.00440 -0.03330 35 O 0.04022 0.00466 -0.03215 36 O -0.02813 0.03646 0.07814 37 O -0.00972 -0.04312 0.08609 38 O -0.02233 0.00901 -0.01832 39 O 0.02401 0.00387 -0.01290 40 O 0.00077 0.88739 0.39526 41 O 0.17527 0.02138 -0.01712 42 O -0.12578 0.02427 -0.02792 43 O -0.00001 0.00865 1.44268 44 O 0.00005 -0.01047 1.42885 45 O 0.00012 -0.00268 1.39802 46 Ru 0.00023 -0.00529 1.62939 47 Ru -0.00006 0.00784 -2.41111 48 Ru -0.00069 0.04987 0.26186 49 Ru -0.00299 0.09097 -0.29207 50 Ru -0.00793 -0.20152 -0.24875 51 Ru -0.00249 0.05307 0.03069 52 Ru 0.00169 0.13569 0.00639 53 Ru -0.00928 0.15723 -0.43870 54 Ru 0.00030 0.00421 1.63629 55 Ru -0.00026 0.06036 -2.37561 56 Ru -0.00139 -0.08304 0.35876 57 Ru -0.00307 0.03000 -0.25731 58 Ru -0.00002 -0.04909 0.05316 59 Ru -0.00168 -0.01849 0.06161 60 Ru -0.00165 0.41572 0.49390 61 Ru 0.00028 0.00220 1.64813 62 Ru 0.00001 -0.06866 -2.39118 63 Ru 0.00003 0.05664 0.29192 64 Ru -0.00368 -0.03650 -0.37794 65 Ru -0.00499 0.17755 -0.30658 66 Ru -0.00174 0.00934 0.05044 67 O 0.02743 0.11565 -0.01294 68 O -0.00299 -0.02376 -0.46819 69 O -0.00559 0.01435 0.06391 70 O -0.13056 -0.32641 -0.09446 71 Ti 0.00868 -0.43457 0.04912 72 Ti -0.01370 0.32244 -1.70346 73 Ti -0.00251 0.33015 1.09613 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O 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 3.197730 0.004466 20.158841 ( 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 -0.007716 0.010437 23.301361 ( 0.0000, 0.0000, 0.0000) 9 O 3.201586 0.002585 22.774428 ( 0.0000, 0.0000, 0.0000) 10 O 1.255714 1.567209 21.411509 ( 0.0000, 0.0000, 0.0000) 11 O 5.140630 1.566764 21.408810 ( 0.0000, 0.0000, 0.0000) 12 O -0.002062 0.052961 25.804264 ( 0.0000, 0.0000, 0.0000) 13 O 4.448338 1.567739 24.682250 ( 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 3.197384 3.111452 20.172259 ( 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 -0.007637 3.050340 23.410335 ( 0.0000, 0.0000, 0.0000) 23 O 3.200767 3.118274 22.746533 ( 0.0000, 0.0000, 0.0000) 24 O 1.226663 4.674387 21.435111 ( 0.0000, 0.0000, 0.0000) 25 O 5.169375 4.674618 21.431714 ( 0.0000, 0.0000, 0.0000) 26 O 4.508091 4.591486 24.771049 ( 0.0000, 0.0000, 0.0000) 27 O 1.879344 4.595456 24.749439 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197591 6.222467 20.180039 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009162 6.234345 23.423200 ( 0.0000, 0.0000, 0.0000) 37 O 3.200084 6.229616 22.545980 ( 0.0000, 0.0000, 0.0000) 38 O 1.233774 7.781907 21.411804 ( 0.0000, 0.0000, 0.0000) 39 O 5.162775 7.781904 21.409165 ( 0.0000, 0.0000, 0.0000) 40 O -0.001764 6.217933 25.938913 ( 0.0000, 0.0000, 0.0000) 41 O 4.423891 7.777883 24.756201 ( 0.0000, 0.0000, 0.0000) 42 O 1.960768 7.778312 24.739070 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000783 0.041606 21.390700 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198625 1.547778 21.473994 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191524 -0.051733 24.914586 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005344 1.464194 24.538681 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000075 3.118850 21.446741 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198357 4.656642 21.457180 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190860 3.085732 24.872572 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000247 6.227736 21.397626 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198965 7.798333 21.461472 ( 0.0000, 0.0000, 0.0000) 67 O 3.175417 6.142027 26.824219 ( 0.0000, 0.0000, 0.0000) 68 O 3.170822 3.041271 26.580267 ( 0.0000, 0.0000, 0.0000) 69 O 3.180157 0.135262 26.587046 ( 0.0000, 0.0000, 0.0000) 70 O 1.937329 1.563139 24.660717 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192590 6.183953 25.189598 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003134 4.920237 24.727905 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003662 7.758692 24.816299 ( 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 18:09:33 -1.97 +inf -536.674189 3 1 iter: 2 18:10:31 -1.82 -2.29 -571.832429 36 1 iter: 3 18:11:28 -2.10 -1.40 -536.332197 4 1 iter: 4 18:12:27 -2.72 -2.63 -536.220988 3 1 iter: 5 18:13:25 -3.40 -2.95 -536.207236 3 1 iter: 6 18:14:23 -3.84 -2.99 -536.187697 3 1 iter: 7 18:15:21 -4.13 -3.22 -536.180161 3 1 iter: 8 18:16:19 -4.26 -3.22 -536.191172 2 1 iter: 9 18:17:17 -4.65 -3.14 -536.178862 3 1 iter: 10 18:18:15 -4.58 -3.36 -536.180186 3 1 iter: 11 18:19:13 -4.93 -3.53 -536.180674 3 1 iter: 12 18:20:11 -4.99 -3.44 -536.181017 2 1 iter: 13 18:21:09 -4.96 -3.55 -536.176413 2 1 iter: 14 18:22:07 -5.26 -3.65 -536.179195 2 1 iter: 15 18:23:05 -5.80 -3.83 -536.178441 2 1 iter: 16 18:24:03 -6.09 -4.02 -536.178406 2 1 iter: 17 18:25:01 -6.34 -4.09 -536.178139 2 1 iter: 18 18:25:59 -6.41 -4.15 -536.178712 2 1 iter: 19 18:26:57 -6.51 -4.11 -536.177730 2 1 iter: 20 18:27:55 -6.93 -4.19 -536.178099 2 1 iter: 21 18:28:51 -6.94 -4.43 -536.178172 2 1 iter: 22 18:29:44 -6.77 -4.49 -536.177831 2 1 iter: 23 18:30:42 -6.81 -4.24 -536.177703 2 1 iter: 24 18:31:40 -7.21 -4.34 -536.178137 2 1 iter: 25 18:32:39 -7.52 -4.85 -536.178072 2 1 Converged after 25 iterations. Dipole moment: (-54.519434, -60.579701, -0.474490) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.970792 Potential: -598.986135 External: +0.000000 XC: -398.082881 Entropy (-ST): -1.686600 Local: +24.763451 -------------------------- Free energy: -537.021372 Extrapolated: -536.178072 Dipole-layer corrected work functions: 5.685022, 7.124583 eV Fermi level: -6.40480 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.48473 0.45987 0 335 -6.42740 0.37083 0 336 -6.41391 0.34850 0 337 -6.34952 0.24347 1 334 -6.49304 0.47155 1 335 -6.44389 0.39766 1 336 -6.40433 0.33255 1 337 -6.38315 0.29738 No gap Forces in eV/Ang: 0 O 0.00029 -0.00671 -0.34683 1 O 0.00028 0.00279 0.51094 2 O -0.46134 -0.00360 -0.66173 3 O 0.46150 -0.00351 -0.66169 4 O -0.00050 0.02522 0.03099 5 O 0.00610 -0.00915 0.11183 6 O 0.01039 0.01540 -0.07405 7 O -0.00986 0.01483 -0.07284 8 O -0.00319 -0.37564 0.27019 9 O 0.00466 0.03549 0.02039 10 O -0.00665 0.14102 0.02276 11 O 0.00516 0.14815 0.01737 12 O -0.00005 -0.61075 0.15639 13 O 0.10040 -0.28819 -0.11658 14 O 0.00034 0.02538 -0.33237 15 O 0.00052 0.00204 0.49613 16 O -0.45654 -0.00207 -0.65564 17 O 0.45663 -0.00224 -0.65566 18 O -0.00040 -0.00462 -0.01978 19 O 0.00458 -0.07872 0.34424 20 O -0.04870 -0.01477 -0.02171 21 O 0.04862 -0.01448 -0.02151 22 O -0.00391 -0.22548 -0.01024 23 O -0.01848 0.03012 0.11492 24 O 0.03453 0.02215 -0.01013 25 O -0.03114 0.02218 -0.00333 26 O -0.30651 -0.12535 0.17864 27 O 0.31008 -0.14051 0.20192 28 O 0.00076 -0.03527 -0.38366 29 O 0.00009 -0.00320 0.54540 30 O -0.45263 0.00786 -0.66114 31 O 0.45246 0.00799 -0.66107 32 O -0.00105 0.00347 0.03367 33 O 0.00860 -0.01156 0.25787 34 O -0.04061 0.00484 -0.03083 35 O 0.04050 0.00510 -0.02972 36 O -0.02308 0.31367 -0.21347 37 O -0.01006 -0.04054 0.08666 38 O -0.00751 0.01772 -0.03818 39 O 0.00834 0.01254 -0.03274 40 O 0.00336 0.81434 0.29487 41 O 0.13605 0.01199 -0.02595 42 O -0.08536 0.00877 -0.02817 43 O 0.00000 0.00809 1.44245 44 O 0.00007 -0.00932 1.42912 45 O 0.00012 -0.00309 1.39728 46 Ru 0.00024 -0.00675 1.62807 47 Ru -0.00011 0.00768 -2.41113 48 Ru -0.00076 0.05077 0.26733 49 Ru -0.00308 0.09131 -0.29051 50 Ru -0.00848 -0.22263 -0.20871 51 Ru -0.00281 0.06093 0.03869 52 Ru 0.00413 0.11321 0.03112 53 Ru -0.00477 0.25646 -0.31051 54 Ru 0.00030 0.00590 1.63520 55 Ru -0.00030 0.06186 -2.37719 56 Ru -0.00139 -0.08257 0.35786 57 Ru -0.00306 0.00853 -0.26205 58 Ru -0.00030 -0.06254 0.03469 59 Ru -0.00223 -0.01721 0.07362 60 Ru 0.00074 0.41285 0.47200 61 Ru 0.00027 0.00151 1.64778 62 Ru 0.00001 -0.07018 -2.39185 63 Ru -0.00010 0.05505 0.29428 64 Ru -0.00365 -0.03422 -0.39390 65 Ru -0.00572 0.17402 -0.27187 66 Ru -0.00191 0.01154 0.05996 67 O 0.02548 0.11389 -0.00172 68 O -0.00425 -0.05471 -0.39363 69 O -0.00431 0.01295 0.05666 70 O -0.08049 -0.29218 -0.09839 71 Ti 0.00927 -0.44089 0.03509 72 Ti -0.00217 -0.18426 -1.15648 73 Ti 0.00528 0.45065 1.12670 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O 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 3.197707 0.004949 20.159704 ( 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 -0.007647 0.004834 23.297433 ( 0.0000, 0.0000, 0.0000) 9 O 3.201537 0.003704 22.775418 ( 0.0000, 0.0000, 0.0000) 10 O 1.255689 1.570204 21.411870 ( 0.0000, 0.0000, 0.0000) 11 O 5.140543 1.569969 21.408851 ( 0.0000, 0.0000, 0.0000) 12 O -0.002019 0.049027 25.818138 ( 0.0000, 0.0000, 0.0000) 13 O 4.452159 1.563661 24.682096 ( 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 3.197380 3.111335 20.171822 ( 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 -0.007672 3.049503 23.415988 ( 0.0000, 0.0000, 0.0000) 23 O 3.200156 3.119153 22.750508 ( 0.0000, 0.0000, 0.0000) 24 O 1.226401 4.675265 21.434703 ( 0.0000, 0.0000, 0.0000) 25 O 5.169673 4.675496 21.431729 ( 0.0000, 0.0000, 0.0000) 26 O 4.510126 4.587649 24.778347 ( 0.0000, 0.0000, 0.0000) 27 O 1.877691 4.591415 24.757176 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197517 6.222500 20.180808 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009614 6.234516 23.420191 ( 0.0000, 0.0000, 0.0000) 37 O 3.199786 6.228625 22.547562 ( 0.0000, 0.0000, 0.0000) 38 O 1.233826 7.781716 21.411137 ( 0.0000, 0.0000, 0.0000) 39 O 5.162652 7.781703 21.408591 ( 0.0000, 0.0000, 0.0000) 40 O -0.001766 6.222827 25.940881 ( 0.0000, 0.0000, 0.0000) 41 O 4.425210 7.778884 24.755967 ( 0.0000, 0.0000, 0.0000) 42 O 1.960358 7.779408 24.738260 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000738 0.041814 21.387021 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198557 1.548940 21.474634 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191559 -0.052410 24.915754 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005548 1.453112 24.525364 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000079 3.119180 21.448480 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198296 4.656279 21.458370 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190812 3.086846 24.874328 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000218 6.229740 21.389230 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198901 7.798219 21.462905 ( 0.0000, 0.0000, 0.0000) 67 O 3.176248 6.143889 26.824468 ( 0.0000, 0.0000, 0.0000) 68 O 3.170585 3.040403 26.577459 ( 0.0000, 0.0000, 0.0000) 69 O 3.180051 0.135680 26.587430 ( 0.0000, 0.0000, 0.0000) 70 O 1.933995 1.558829 24.661131 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192947 6.181258 25.190442 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003216 4.937453 24.691800 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003339 7.765200 24.846225 ( 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 18:34:50 -1.88 +inf -536.421406 3 1 iter: 2 18:35:48 -2.26 -2.56 -546.806762 3 1 iter: 3 18:36:47 -2.54 -1.60 -536.341583 4 1 iter: 4 18:37:44 -3.17 -2.79 -536.354957 3 1 iter: 5 18:38:42 -3.84 -2.74 -536.295215 3 1 iter: 6 18:39:40 -4.15 -3.04 -536.280655 3 1 iter: 7 18:40:39 -4.46 -3.18 -536.277070 3 1 iter: 8 18:41:37 -4.57 -3.27 -536.272434 3 1 iter: 9 18:42:35 -4.64 -3.20 -536.278587 2 1 iter: 10 18:43:33 -4.95 -3.24 -536.271110 3 1 iter: 11 18:44:32 -4.80 -3.53 -536.274261 3 1 iter: 12 18:45:30 -4.85 -3.41 -536.269371 3 1 iter: 13 18:46:28 -5.12 -3.83 -536.268941 2 1 iter: 14 18:47:27 -5.52 -3.85 -536.268979 3 1 iter: 15 18:48:25 -5.86 -3.69 -536.271926 2 1 iter: 16 18:49:23 -6.15 -3.67 -536.269647 2 1 iter: 17 18:50:21 -6.29 -4.16 -536.270080 2 1 iter: 18 18:51:19 -6.54 -4.20 -536.270023 2 1 iter: 19 18:52:17 -6.63 -4.24 -536.269701 2 1 iter: 20 18:53:15 -6.69 -4.30 -536.269938 2 1 iter: 21 18:54:13 -6.83 -4.26 -536.270980 2 1 iter: 22 18:55:11 -6.75 -3.97 -536.269855 2 1 iter: 23 18:56:09 -6.89 -4.51 -536.269959 2 1 iter: 24 18:57:07 -6.94 -4.62 -536.269985 2 1 iter: 25 18:58:00 -6.96 -4.71 -536.269796 2 1 iter: 26 18:58:57 -7.34 -4.60 -536.269972 2 1 iter: 27 18:59:55 -7.57 -4.70 -536.270397 2 1 Converged after 27 iterations. Dipole moment: (-54.489423, -60.018295, -0.484479) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.149807 Potential: -600.006009 External: +0.000000 XC: -398.328652 Entropy (-ST): -1.682682 Local: +24.755797 -------------------------- Free energy: -537.111738 Extrapolated: -536.270397 Dipole-layer corrected work functions: 5.683468, 7.153337 eV Fermi level: -6.41840 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.50252 0.46581 0 335 -6.44184 0.37222 0 336 -6.42391 0.34251 0 337 -6.36288 0.24310 1 334 -6.50554 0.47003 1 335 -6.45826 0.39890 1 336 -6.41831 0.33317 1 337 -6.39493 0.29440 No gap Forces in eV/Ang: 0 O 0.00030 -0.00383 -0.34556 1 O 0.00029 0.00263 0.51410 2 O -0.46066 -0.00362 -0.66025 3 O 0.46083 -0.00353 -0.66022 4 O -0.00017 0.02416 0.03377 5 O 0.00580 0.00858 0.07452 6 O 0.01090 0.01367 -0.07246 7 O -0.01040 0.01314 -0.07124 8 O 0.01077 -0.36545 0.25741 9 O 0.00226 0.03237 -0.00864 10 O -0.01296 0.09748 0.02601 11 O 0.01107 0.10088 0.02185 12 O 0.00003 -0.55468 0.10668 13 O 0.07665 -0.25753 -0.13956 14 O 0.00034 0.02889 -0.33062 15 O 0.00054 0.00182 0.49788 16 O -0.45581 -0.00157 -0.65491 17 O 0.45590 -0.00174 -0.65492 18 O -0.00064 0.00267 -0.01740 19 O 0.00465 -0.05439 0.35776 20 O -0.04894 -0.01356 -0.02014 21 O 0.04885 -0.01333 -0.02011 22 O -0.00609 -0.15033 -0.06771 23 O -0.01374 0.01236 0.09181 24 O 0.03087 0.01561 -0.01286 25 O -0.03047 0.01465 -0.00959 26 O -0.31472 -0.08606 0.11386 27 O 0.29357 -0.07728 0.12737 28 O 0.00075 -0.03191 -0.38331 29 O 0.00013 -0.00289 0.54875 30 O -0.45161 0.00706 -0.65991 31 O 0.45143 0.00719 -0.65983 32 O -0.00003 0.00180 0.03531 33 O 0.00852 -0.00939 0.20161 34 O -0.04125 0.00548 -0.02747 35 O 0.04115 0.00574 -0.02643 36 O -0.01752 0.55031 -0.45960 37 O -0.01037 -0.03827 0.08824 38 O 0.00811 0.02446 -0.06194 39 O -0.00889 0.01981 -0.05630 40 O 0.00864 0.64914 0.16590 41 O 0.07044 0.00592 -0.03628 42 O -0.02122 -0.00362 -0.02916 43 O 0.00002 0.00722 1.44667 44 O 0.00010 -0.00812 1.43424 45 O 0.00012 -0.00321 1.40109 46 Ru 0.00025 -0.00838 1.62826 47 Ru -0.00016 0.00695 -2.40057 48 Ru -0.00082 0.05130 0.27763 49 Ru -0.00315 0.09310 -0.28877 50 Ru -0.00838 -0.23782 -0.13698 51 Ru -0.00319 0.06447 0.04834 52 Ru 0.01036 0.05823 0.05047 53 Ru 0.00173 0.35579 -0.14855 54 Ru 0.00031 0.00755 1.63551 55 Ru -0.00034 0.06357 -2.36832 56 Ru -0.00138 -0.08103 0.35971 57 Ru -0.00303 -0.01397 -0.26830 58 Ru -0.00053 -0.07694 0.00167 59 Ru -0.00288 -0.01821 0.08787 60 Ru 0.00752 0.36990 0.39394 61 Ru 0.00026 0.00101 1.64855 62 Ru -0.00001 -0.07134 -2.38226 63 Ru -0.00026 0.05269 0.30167 64 Ru -0.00352 -0.03369 -0.41362 65 Ru -0.00593 0.15881 -0.18675 66 Ru -0.00223 0.01646 0.07504 67 O 0.02411 0.10985 0.01113 68 O -0.00387 -0.08725 -0.26125 69 O -0.00274 0.01611 0.05653 70 O -0.03902 -0.24618 -0.10023 71 Ti 0.01047 -0.40541 0.02015 72 Ti -0.00384 -0.43536 -0.78231 73 Ti 0.00183 0.49155 1.07585 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O 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 3.197685 0.005524 20.160783 ( 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 -0.007337 -0.002011 23.293795 ( 0.0000, 0.0000, 0.0000) 9 O 3.201451 0.004979 22.776122 ( 0.0000, 0.0000, 0.0000) 10 O 1.255565 1.573170 21.412396 ( 0.0000, 0.0000, 0.0000) 11 O 5.140534 1.573113 21.409027 ( 0.0000, 0.0000, 0.0000) 12 O -0.001976 0.043868 25.833310 ( 0.0000, 0.0000, 0.0000) 13 O 4.456272 1.558901 24.681281 ( 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 3.197370 3.111316 20.171328 ( 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 -0.007773 3.049278 23.421253 ( 0.0000, 0.0000, 0.0000) 23 O 3.199524 3.119907 22.754846 ( 0.0000, 0.0000, 0.0000) 24 O 1.226148 4.676181 21.434177 ( 0.0000, 0.0000, 0.0000) 25 O 5.169933 4.676397 21.431637 ( 0.0000, 0.0000, 0.0000) 26 O 4.511477 4.583656 24.785921 ( 0.0000, 0.0000, 0.0000) 27 O 1.876306 4.587621 24.765119 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197449 6.222516 20.181769 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.010048 6.239242 23.412781 ( 0.0000, 0.0000, 0.0000) 37 O 3.199425 6.227468 22.549557 ( 0.0000, 0.0000, 0.0000) 38 O 1.234086 7.781670 21.409925 ( 0.0000, 0.0000, 0.0000) 39 O 5.162290 7.781644 21.407500 ( 0.0000, 0.0000, 0.0000) 40 O -0.001670 6.227705 25.941807 ( 0.0000, 0.0000, 0.0000) 41 O 4.426074 7.779898 24.755526 ( 0.0000, 0.0000, 0.0000) 42 O 1.960541 7.780415 24.737296 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000670 0.041224 21.383424 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198468 1.550408 21.475562 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191718 -0.053659 24.917367 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005659 1.443243 24.512124 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000077 3.119219 21.450092 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198211 4.655813 21.460074 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190873 3.088449 24.876473 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000168 6.232155 21.380694 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198820 7.798181 21.464858 ( 0.0000, 0.0000, 0.0000) 67 O 3.177209 6.146171 26.824883 ( 0.0000, 0.0000, 0.0000) 68 O 3.170341 3.038845 26.575076 ( 0.0000, 0.0000, 0.0000) 69 O 3.179948 0.136234 26.588038 ( 0.0000, 0.0000, 0.0000) 70 O 1.930793 1.554082 24.661333 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.193389 6.177648 25.191245 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003349 4.952284 24.654651 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003032 7.774026 24.880880 ( 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 19:02:06 -1.80 +inf -537.532874 2 1 iter: 2 19:03:04 -1.24 -2.02 -633.183679 35 1 iter: 3 19:04:02 -1.86 -1.15 -549.029819 37 1 iter: 4 19:05:00 -1.83 -1.60 -536.625998 34 1 iter: 5 19:05:58 -2.62 -2.41 -536.535001 3 1 iter: 6 19:06:58 -2.97 -2.51 -536.399139 3 1 iter: 7 19:07:57 -3.09 -2.78 -536.389831 3 1 iter: 8 19:08:55 -3.79 -2.66 -536.347553 3 1 iter: 9 19:09:52 -4.19 -3.14 -536.355740 3 1 iter: 10 19:10:50 -4.24 -3.10 -536.338794 2 1 iter: 11 19:11:48 -4.39 -3.22 -536.339845 3 1 iter: 12 19:12:46 -4.64 -3.50 -536.339841 3 1 iter: 13 19:13:44 -4.78 -3.55 -536.338577 3 1 iter: 14 19:14:42 -4.96 -3.24 -536.337453 3 1 iter: 15 19:15:40 -5.14 -3.62 -536.339814 3 1 iter: 16 19:16:38 -5.52 -3.81 -536.338095 3 1 iter: 17 19:17:36 -5.90 -3.92 -536.338171 2 1 iter: 18 19:18:34 -6.09 -3.94 -536.338804 2 1 iter: 19 19:19:32 -6.29 -4.11 -536.338668 2 1 iter: 20 19:20:30 -6.37 -4.13 -536.338470 2 1 iter: 21 19:21:25 -6.32 -4.19 -536.339746 2 1 iter: 22 19:22:19 -6.60 -4.01 -536.339070 2 1 iter: 23 19:23:17 -6.55 -4.25 -536.338873 2 1 iter: 24 19:24:16 -6.53 -4.42 -536.339247 2 1 iter: 25 19:25:14 -6.60 -4.32 -536.339379 2 1 iter: 26 19:26:12 -6.70 -4.35 -536.338961 2 1 iter: 27 19:27:10 -7.04 -4.74 -536.339134 2 1 iter: 28 19:28:08 -7.08 -4.71 -536.339031 2 1 iter: 29 19:29:06 -7.62 -4.87 -536.338893 2 1 Converged after 29 iterations. Dipole moment: (-54.474780, -59.191586, -0.491812) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.149996 Potential: -600.864375 External: +0.000000 XC: -398.534891 Entropy (-ST): -1.680130 Local: +24.750443 -------------------------- Free energy: -537.178958 Extrapolated: -536.338893 Dipole-layer corrected work functions: 5.685231, 7.177345 eV Fermi level: -6.43129 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.52027 0.47257 0 335 -6.45503 0.37273 0 336 -6.43478 0.33915 0 337 -6.37499 0.24190 1 334 -6.51882 0.47056 1 335 -6.47055 0.39795 1 336 -6.43065 0.33227 1 337 -6.40587 0.29120 No gap Forces in eV/Ang: 0 O 0.00032 0.00017 -0.34743 1 O 0.00031 0.00372 0.51625 2 O -0.46182 -0.00360 -0.66223 3 O 0.46198 -0.00352 -0.66222 4 O 0.00012 0.02935 0.03842 5 O 0.00540 0.02429 0.03534 6 O 0.01141 0.01174 -0.07453 7 O -0.01094 0.01125 -0.07333 8 O 0.01802 -0.33164 0.24827 9 O 0.00051 0.02943 -0.03590 10 O -0.02194 0.05206 0.03084 11 O 0.01864 0.05214 0.02761 12 O -0.00041 -0.46268 0.12303 13 O 0.03122 -0.21652 -0.14254 14 O 0.00033 0.03053 -0.33265 15 O 0.00056 0.00021 0.49863 16 O -0.45705 -0.00171 -0.65774 17 O 0.45713 -0.00189 -0.65775 18 O -0.00084 0.00471 -0.01320 19 O 0.00478 -0.03041 0.37043 20 O -0.04886 -0.01253 -0.02202 21 O 0.04879 -0.01235 -0.02217 22 O -0.00989 -0.07491 -0.12198 23 O -0.00607 0.00289 0.06820 24 O 0.02854 0.00704 -0.01782 25 O -0.03115 0.00532 -0.01778 26 O -0.29342 -0.03832 0.04705 27 O 0.25775 0.00308 0.04356 28 O 0.00074 -0.02837 -0.38512 29 O 0.00016 -0.00247 0.55072 30 O -0.45250 0.00690 -0.66222 31 O 0.45233 0.00702 -0.66211 32 O 0.00102 0.00011 0.03409 33 O 0.00841 -0.00803 0.13568 34 O -0.04180 0.00661 -0.02710 35 O 0.04171 0.00685 -0.02615 36 O -0.00981 0.75574 -0.64506 37 O -0.00875 -0.03562 0.08870 38 O 0.02456 0.03048 -0.08436 39 O -0.02726 0.02691 -0.07908 40 O 0.01008 0.43510 0.03020 41 O 0.00708 -0.00877 -0.04519 42 O 0.03526 -0.02396 -0.02823 43 O 0.00005 0.00792 1.44140 44 O 0.00014 -0.00860 1.43009 45 O 0.00012 -0.00323 1.39639 46 Ru 0.00026 -0.00841 1.62661 47 Ru -0.00024 0.00616 -2.41292 48 Ru -0.00087 0.05189 0.28501 49 Ru -0.00320 0.09484 -0.29401 50 Ru -0.00776 -0.24339 -0.06289 51 Ru -0.00368 0.06669 0.05214 52 Ru 0.01459 0.00338 0.05720 53 Ru 0.00955 0.42710 0.01475 54 Ru 0.00031 0.00767 1.63383 55 Ru -0.00039 0.06414 -2.38001 56 Ru -0.00137 -0.07824 0.35611 57 Ru -0.00303 -0.03477 -0.28083 58 Ru -0.00123 -0.07931 -0.04214 59 Ru -0.00346 -0.01001 0.07870 60 Ru 0.01114 0.28958 0.29215 61 Ru 0.00025 0.00041 1.64686 62 Ru -0.00003 -0.07132 -2.39318 63 Ru -0.00036 0.04934 0.30655 64 Ru -0.00337 -0.03274 -0.43937 65 Ru -0.00575 0.13795 -0.09638 66 Ru -0.00287 0.00662 0.06785 67 O 0.02293 0.10733 0.02119 68 O -0.00040 -0.11999 -0.11651 69 O -0.00067 0.02234 0.06133 70 O -0.00982 -0.19805 -0.09820 71 Ti 0.00870 -0.34726 0.00713 72 Ti -0.00094 -0.76214 -0.02622 73 Ti 0.00327 0.44968 0.80664 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O 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 3.197665 0.006446 20.162304 ( 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 -0.006754 -0.011170 23.292167 ( 0.0000, 0.0000, 0.0000) 9 O 3.201335 0.006520 22.776252 ( 0.0000, 0.0000, 0.0000) 10 O 1.255164 1.576094 21.413297 ( 0.0000, 0.0000, 0.0000) 11 O 5.140747 1.576163 21.409539 ( 0.0000, 0.0000, 0.0000) 12 O -0.001951 0.035804 25.851121 ( 0.0000, 0.0000, 0.0000) 13 O 4.460232 1.552696 24.679320 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197349 3.111359 20.170762 ( 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 -0.008042 3.049588 23.425066 ( 0.0000, 0.0000, 0.0000) 23 O 3.198941 3.120606 22.759703 ( 0.0000, 0.0000, 0.0000) 24 O 1.226089 4.677078 21.433397 ( 0.0000, 0.0000, 0.0000) 25 O 5.169945 4.677253 21.431282 ( 0.0000, 0.0000, 0.0000) 26 O 4.510958 4.579691 24.793560 ( 0.0000, 0.0000, 0.0000) 27 O 1.876218 4.584787 24.772837 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197399 6.222509 20.183033 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.010423 6.252947 23.398038 ( 0.0000, 0.0000, 0.0000) 37 O 3.198999 6.226000 22.552387 ( 0.0000, 0.0000, 0.0000) 38 O 1.234740 7.781962 21.407673 ( 0.0000, 0.0000, 0.0000) 39 O 5.161483 7.781917 21.405415 ( 0.0000, 0.0000, 0.0000) 40 O -0.001471 6.233376 25.941284 ( 0.0000, 0.0000, 0.0000) 41 O 4.426371 7.780638 24.754660 ( 0.0000, 0.0000, 0.0000) 42 O 1.961478 7.780947 24.736097 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000547 0.038589 21.379879 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198337 1.552480 21.476946 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192073 -0.055545 24.919481 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005554 1.437313 24.499903 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000055 3.118732 21.451053 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198086 4.655365 21.462280 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191074 3.091283 24.880055 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000074 6.235518 21.372242 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198701 7.797992 21.467272 ( 0.0000, 0.0000, 0.0000) 67 O 3.178395 6.149414 26.825523 ( 0.0000, 0.0000, 0.0000) 68 O 3.170169 3.035893 26.572954 ( 0.0000, 0.0000, 0.0000) 69 O 3.179864 0.137102 26.589320 ( 0.0000, 0.0000, 0.0000) 70 O 1.927733 1.548175 24.660841 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.193902 6.171776 25.192014 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003463 4.957701 24.625842 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002653 7.785950 24.919059 ( 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 19:31:18 -1.83 +inf -536.441119 3 1 iter: 2 19:32:16 -2.63 -2.80 -536.638063 3 1 iter: 3 19:33:14 -3.03 -2.36 -536.853660 3 1 iter: 4 19:34:12 -3.40 -2.30 -536.407849 3 1 iter: 5 19:35:10 -3.90 -3.07 -536.405152 3 1 iter: 6 19:36:08 -4.07 -3.22 -536.395666 3 1 iter: 7 19:37:06 -4.24 -3.19 -536.395209 3 1 iter: 8 19:38:04 -4.42 -3.30 -536.394462 2 1 iter: 9 19:39:02 -4.53 -3.42 -536.394639 2 1 iter: 10 19:40:01 -4.75 -3.68 -536.393796 3 1 iter: 11 19:40:59 -4.96 -3.48 -536.401666 2 1 iter: 12 19:41:57 -5.39 -3.33 -536.394381 2 1 iter: 13 19:42:53 -5.82 -3.80 -536.394398 3 1 iter: 14 19:43:45 -5.96 -3.95 -536.395357 3 1 iter: 15 19:44:43 -5.97 -4.01 -536.394794 2 1 iter: 16 19:45:42 -6.25 -4.23 -536.395160 2 1 iter: 17 19:46:40 -6.22 -4.13 -536.395255 2 1 iter: 18 19:47:38 -6.49 -4.16 -536.393962 2 1 iter: 19 19:48:36 -6.28 -3.83 -536.394633 2 1 iter: 20 19:49:34 -6.69 -4.45 -536.394928 2 1 iter: 21 19:50:32 -6.96 -4.54 -536.394619 2 1 iter: 22 19:51:30 -7.23 -4.65 -536.394859 2 1 iter: 23 19:52:28 -7.45 -4.69 -536.394698 2 1 Converged after 23 iterations. Dipole moment: (-54.482711, -57.829757, -0.497220) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.008207 Potential: -600.782755 External: +0.000000 XC: -398.532459 Entropy (-ST): -1.675692 Local: +24.750155 -------------------------- Free energy: -537.232544 Extrapolated: -536.394698 Dipole-layer corrected work functions: 5.684718, 7.193240 eV Fermi level: -6.43898 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53177 0.47777 0 335 -6.46364 0.37422 0 336 -6.44133 0.33725 0 337 -6.38104 0.23938 1 334 -6.52733 0.47170 1 335 -6.47847 0.39830 1 336 -6.43854 0.33260 1 337 -6.41224 0.28904 No gap Forces in eV/Ang: 0 O 0.00036 0.00698 -0.34857 1 O 0.00031 0.00398 0.51812 2 O -0.46246 -0.00357 -0.66025 3 O 0.46263 -0.00349 -0.66025 4 O 0.00016 0.03042 0.04215 5 O 0.00487 0.03409 -0.00201 6 O 0.01086 0.01000 -0.07402 7 O -0.01042 0.00955 -0.07284 8 O 0.00961 -0.23597 0.26277 9 O -0.00063 0.02526 -0.06829 10 O -0.03520 -0.00217 0.03614 11 O 0.03039 -0.00478 0.03478 12 O 0.00676 -0.18060 0.17472 13 O -0.02168 -0.14285 -0.11546 14 O 0.00032 0.02791 -0.33291 15 O 0.00058 -0.00086 0.49888 16 O -0.45771 -0.00173 -0.65648 17 O 0.45778 -0.00190 -0.65650 18 O -0.00112 0.01075 -0.00834 19 O 0.00502 -0.01256 0.38480 20 O -0.04965 -0.01155 -0.02153 21 O 0.04958 -0.01139 -0.02179 22 O -0.00778 0.00427 -0.16048 23 O 0.00141 0.00976 0.03562 24 O 0.01755 -0.00007 -0.02278 25 O -0.02359 -0.00214 -0.02621 26 O -0.19979 0.01957 -0.01621 27 O 0.17509 0.05205 -0.00369 28 O 0.00071 -0.02644 -0.38535 29 O 0.00017 -0.00190 0.55415 30 O -0.45276 0.00662 -0.66039 31 O 0.45258 0.00674 -0.66027 32 O 0.00186 -0.00244 0.03163 33 O 0.00812 -0.00761 0.05319 34 O -0.04353 0.00814 -0.02381 35 O 0.04344 0.00831 -0.02293 36 O 0.03366 0.61218 -0.47728 37 O -0.00537 -0.03084 0.07803 38 O 0.04221 0.03426 -0.10301 39 O -0.04738 0.03337 -0.10082 40 O 0.00336 0.11957 -0.07131 41 O -0.06682 -0.02421 -0.04216 42 O 0.09831 -0.04285 -0.01369 43 O 0.00009 0.00831 1.44134 44 O 0.00018 -0.00880 1.43175 45 O 0.00012 -0.00341 1.39696 46 Ru 0.00027 -0.00841 1.63028 47 Ru -0.00034 0.00513 -2.41011 48 Ru -0.00086 0.05277 0.30204 49 Ru -0.00324 0.09759 -0.29704 50 Ru -0.00640 -0.19797 0.04484 51 Ru -0.00413 0.06024 0.05304 52 Ru 0.01422 -0.07484 0.08517 53 Ru 0.01694 0.34622 0.16649 54 Ru 0.00031 0.00800 1.63722 55 Ru -0.00042 0.06459 -2.37717 56 Ru -0.00135 -0.07402 0.35795 57 Ru -0.00298 -0.04739 -0.29208 58 Ru -0.00264 -0.05445 -0.09293 59 Ru -0.00371 -0.00774 0.07244 60 Ru 0.00860 0.11194 0.11192 61 Ru 0.00023 -0.00025 1.64955 62 Ru -0.00005 -0.07077 -2.38881 63 Ru -0.00042 0.04469 0.31956 64 Ru -0.00312 -0.03528 -0.46479 65 Ru -0.00461 0.08413 0.03994 66 Ru -0.00369 0.00149 0.06357 67 O 0.02215 0.09731 0.02605 68 O 0.00415 -0.14122 0.08367 69 O 0.00211 0.02473 0.04550 70 O 0.00450 -0.12800 -0.08830 71 Ti 0.00559 -0.21117 -0.00535 72 Ti 0.00045 -0.63949 0.22539 73 Ti 0.00137 0.37590 0.47623 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O 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 3.197648 0.007725 20.164326 ( 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 -0.006203 -0.021552 23.294908 ( 0.0000, 0.0000, 0.0000) 9 O 3.201207 0.008241 22.775154 ( 0.0000, 0.0000, 0.0000) 10 O 1.254196 1.578227 21.414707 ( 0.0000, 0.0000, 0.0000) 11 O 5.141458 1.578337 21.410589 ( 0.0000, 0.0000, 0.0000) 12 O -0.001758 0.028821 25.870975 ( 0.0000, 0.0000, 0.0000) 13 O 4.463017 1.545777 24.676335 ( 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 3.197312 3.111605 20.170178 ( 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 -0.008391 3.050725 23.425974 ( 0.0000, 0.0000, 0.0000) 23 O 3.198523 3.121509 22.764364 ( 0.0000, 0.0000, 0.0000) 24 O 1.226172 4.677827 21.432306 ( 0.0000, 0.0000, 0.0000) 25 O 5.169710 4.677933 21.430511 ( 0.0000, 0.0000, 0.0000) 26 O 4.508855 4.576804 24.799909 ( 0.0000, 0.0000, 0.0000) 27 O 1.877537 4.583326 24.779621 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197385 6.222442 20.184595 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009739 6.271517 23.381264 ( 0.0000, 0.0000, 0.0000) 37 O 3.198575 6.224280 22.555940 ( 0.0000, 0.0000, 0.0000) 38 O 1.236049 7.782751 21.404030 ( 0.0000, 0.0000, 0.0000) 39 O 5.159938 7.782709 21.401919 ( 0.0000, 0.0000, 0.0000) 40 O -0.001334 6.237075 25.939106 ( 0.0000, 0.0000, 0.0000) 41 O 4.425207 7.780771 24.753418 ( 0.0000, 0.0000, 0.0000) 42 O 1.963990 7.780602 24.735013 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000364 0.033973 21.378094 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198156 1.555091 21.478887 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192587 -0.058924 24.922773 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005122 1.435658 24.491876 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000019 3.117960 21.450321 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197918 4.654871 21.465149 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191329 3.093482 24.883449 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000063 6.239185 21.366515 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198532 7.797732 21.470230 ( 0.0000, 0.0000, 0.0000) 67 O 3.179785 6.153643 26.826397 ( 0.0000, 0.0000, 0.0000) 68 O 3.170156 3.031155 26.573495 ( 0.0000, 0.0000, 0.0000) 69 O 3.179846 0.138273 26.591011 ( 0.0000, 0.0000, 0.0000) 70 O 1.925058 1.541688 24.659313 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194415 6.164820 25.192578 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003555 4.956388 24.604016 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002312 7.800858 24.956176 ( 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 19:54:39 -1.88 +inf -536.673691 3 1 iter: 2 19:55:38 -1.98 -2.38 -556.122694 2 1 iter: 3 19:56:36 -2.24 -1.49 -536.588380 4 1 iter: 4 19:57:34 -2.91 -2.60 -536.478151 3 1 iter: 5 19:58:32 -3.50 -2.86 -536.459105 3 1 iter: 6 19:59:30 -3.81 -3.04 -536.451391 3 1 iter: 7 20:00:29 -4.11 -3.03 -536.437726 3 1 iter: 8 20:01:27 -4.31 -3.32 -536.449224 3 1 iter: 9 20:02:25 -4.34 -3.07 -536.435075 3 1 iter: 10 20:03:17 -4.65 -3.15 -536.434495 3 1 iter: 11 20:04:13 -4.80 -3.57 -536.432408 3 1 iter: 12 20:05:11 -4.92 -3.51 -536.432988 3 1 iter: 13 20:06:09 -5.12 -3.59 -536.433109 3 1 iter: 14 20:07:07 -5.36 -3.59 -536.433365 3 1 iter: 15 20:08:05 -5.93 -3.95 -536.433028 2 1 iter: 16 20:09:03 -5.90 -3.98 -536.434419 2 1 iter: 17 20:10:01 -6.25 -3.94 -536.433139 2 1 iter: 18 20:10:58 -6.26 -4.13 -536.433968 2 1 iter: 19 20:11:57 -6.49 -4.08 -536.433613 2 1 iter: 20 20:12:55 -6.56 -4.32 -536.433531 2 1 iter: 21 20:13:53 -6.52 -4.38 -536.433659 2 1 iter: 22 20:14:51 -6.78 -4.52 -536.433662 2 1 iter: 23 20:15:49 -6.95 -4.60 -536.433283 2 1 iter: 24 20:16:47 -7.43 -4.41 -536.433656 2 1 Converged after 24 iterations. Dipole moment: (-54.558607, -56.204008, -0.501098) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.950762 Potential: -599.950888 External: +0.000000 XC: -398.349457 Entropy (-ST): -1.671118 Local: +24.751487 -------------------------- Free energy: -537.269214 Extrapolated: -536.433656 Dipole-layer corrected work functions: 5.684529, 7.204818 eV Fermi level: -6.44467 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54044 0.48176 0 335 -6.47046 0.37607 0 336 -6.44677 0.33683 0 337 -6.38475 0.23635 1 334 -6.53470 0.47400 1 335 -6.48451 0.39887 1 336 -6.44468 0.33334 1 337 -6.41733 0.28804 No gap Forces in eV/Ang: 0 O 0.00039 0.01383 -0.34980 1 O 0.00029 0.00340 0.52015 2 O -0.46249 -0.00353 -0.66032 3 O 0.46271 -0.00347 -0.66033 4 O -0.00013 0.03103 0.04811 5 O 0.00430 0.03876 -0.01859 6 O 0.01033 0.00823 -0.07370 7 O -0.00994 0.00784 -0.07257 8 O -0.00538 -0.15489 0.28932 9 O -0.00039 0.01836 -0.09364 10 O -0.04346 -0.05220 0.04205 11 O 0.03794 -0.05562 0.04398 12 O 0.00936 0.15629 0.25378 13 O -0.04001 -0.05442 -0.06077 14 O 0.00026 0.02221 -0.33425 15 O 0.00058 -0.00152 0.49923 16 O -0.45758 -0.00141 -0.65706 17 O 0.45766 -0.00159 -0.65708 18 O -0.00140 0.01588 -0.00014 19 O 0.00520 -0.00278 0.39531 20 O -0.04995 -0.01019 -0.02153 21 O 0.04986 -0.01004 -0.02193 22 O -0.00527 0.06514 -0.17386 23 O 0.00446 0.01651 0.02010 24 O 0.00285 -0.00546 -0.02230 25 O -0.01165 -0.00704 -0.02773 26 O -0.07069 0.06128 -0.09408 27 O 0.06412 0.07398 -0.05370 28 O 0.00067 -0.02527 -0.38494 29 O 0.00013 -0.00102 0.55756 30 O -0.45240 0.00609 -0.66046 31 O 0.45221 0.00620 -0.66032 32 O 0.00225 -0.00467 0.02591 33 O 0.00721 -0.00899 -0.01676 34 O -0.04544 0.00965 -0.02014 35 O 0.04532 0.00980 -0.01938 36 O 0.00035 0.26490 -0.11826 37 O -0.00002 -0.01752 0.05284 38 O 0.05297 0.03431 -0.10332 39 O -0.06007 0.03594 -0.10593 40 O -0.00111 -0.19467 -0.13016 41 O -0.09750 -0.04040 -0.02988 42 O 0.10944 -0.05623 0.00734 43 O 0.00012 0.00808 1.44221 44 O 0.00022 -0.00876 1.43480 45 O 0.00012 -0.00346 1.39896 46 Ru 0.00026 -0.00842 1.63012 47 Ru -0.00045 0.00367 -2.40711 48 Ru -0.00074 0.05397 0.32679 49 Ru -0.00315 0.09694 -0.29930 50 Ru -0.00462 -0.10788 0.14891 51 Ru -0.00384 0.04346 0.04235 52 Ru 0.00732 -0.12057 0.08604 53 Ru 0.01249 0.19866 0.24433 54 Ru 0.00030 0.00835 1.63657 55 Ru -0.00044 0.06527 -2.37493 56 Ru -0.00129 -0.06747 0.36242 57 Ru -0.00278 -0.04714 -0.30122 58 Ru -0.00431 -0.01349 -0.13220 59 Ru -0.00378 -0.00305 0.05094 60 Ru -0.00087 -0.08535 0.01025 61 Ru 0.00020 -0.00072 1.64757 62 Ru -0.00006 -0.06991 -2.38475 63 Ru -0.00028 0.03875 0.33943 64 Ru -0.00277 -0.04024 -0.48270 65 Ru -0.00196 0.01408 0.13798 66 Ru -0.00457 -0.00575 0.04085 67 O 0.01798 0.08241 0.02466 68 O 0.01064 -0.16163 0.17992 69 O 0.00441 0.02803 0.04434 70 O 0.02318 -0.05883 -0.06137 71 Ti 0.00204 -0.06002 -0.00126 72 Ti -0.00351 -0.21100 0.08984 73 Ti 0.00205 0.27333 0.07426 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O 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 3.197634 0.009040 20.166395 ( 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 -0.006048 -0.030313 23.302216 ( 0.0000, 0.0000, 0.0000) 9 O 3.201135 0.009569 22.772866 ( 0.0000, 0.0000, 0.0000) 10 O 1.252866 1.578571 21.416320 ( 0.0000, 0.0000, 0.0000) 11 O 5.142540 1.578647 21.412032 ( 0.0000, 0.0000, 0.0000) 12 O -0.001486 0.027856 25.887634 ( 0.0000, 0.0000, 0.0000) 13 O 4.464028 1.540784 24.673684 ( 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 3.197265 3.112032 20.169848 ( 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 -0.008699 3.052423 23.423420 ( 0.0000, 0.0000, 0.0000) 23 O 3.198357 3.122392 22.767535 ( 0.0000, 0.0000, 0.0000) 24 O 1.226268 4.678171 21.431279 ( 0.0000, 0.0000, 0.0000) 25 O 5.169372 4.678213 21.429582 ( 0.0000, 0.0000, 0.0000) 26 O 4.506556 4.576102 24.801962 ( 0.0000, 0.0000, 0.0000) 27 O 1.879325 4.583634 24.782753 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197416 6.222319 20.185961 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009536 6.285495 23.371380 ( 0.0000, 0.0000, 0.0000) 37 O 3.198342 6.222992 22.558913 ( 0.0000, 0.0000, 0.0000) 38 O 1.237717 7.783830 21.400116 ( 0.0000, 0.0000, 0.0000) 39 O 5.158007 7.783825 21.398033 ( 0.0000, 0.0000, 0.0000) 40 O -0.001286 6.235838 25.935925 ( 0.0000, 0.0000, 0.0000) 41 O 4.423092 7.780068 24.752252 ( 0.0000, 0.0000, 0.0000) 42 O 1.967014 7.779361 24.734583 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000175 0.029519 21.379596 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197982 1.557333 21.480703 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192987 -0.062830 24.926100 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004677 1.437944 24.490959 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000144 3.117439 21.447625 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197753 4.654536 21.467636 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191415 3.093069 24.886201 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000171 6.241501 21.365597 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198349 7.797435 21.472566 ( 0.0000, 0.0000, 0.0000) 67 O 3.180914 6.157611 26.827250 ( 0.0000, 0.0000, 0.0000) 68 O 3.170378 3.025534 26.576223 ( 0.0000, 0.0000, 0.0000) 69 O 3.179915 0.139474 26.592891 ( 0.0000, 0.0000, 0.0000) 70 O 1.923865 1.536782 24.657372 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194744 6.159672 25.192994 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003700 4.953973 24.590451 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002075 7.814118 24.978175 ( 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 20:18:55 -2.17 +inf -537.510828 3 1 iter: 2 20:19:50 -1.35 -2.05 -628.234830 35 1 iter: 3 20:20:48 -1.87 -1.16 -547.941712 37 1 iter: 4 20:21:46 -1.80 -1.62 -536.600445 4 1 iter: 5 20:22:44 -2.74 -2.63 -536.629355 3 1 iter: 6 20:23:42 -3.15 -2.54 -536.527580 3 1 iter: 7 20:24:40 -3.07 -2.83 -536.548173 3 1 iter: 8 20:25:38 -3.78 -2.58 -536.462004 3 1 iter: 9 20:26:36 -4.11 -3.26 -536.453419 2 1 iter: 10 20:27:34 -4.47 -3.41 -536.453429 3 1 iter: 11 20:28:32 -4.54 -3.49 -536.452956 3 1 iter: 12 20:29:30 -4.68 -3.57 -536.453379 3 1 iter: 13 20:30:28 -5.04 -3.57 -536.450922 3 1 iter: 14 20:31:27 -5.20 -3.36 -536.451727 2 1 iter: 15 20:32:25 -5.31 -3.71 -536.451089 3 1 iter: 16 20:33:22 -5.25 -3.63 -536.450639 3 1 iter: 17 20:34:20 -5.38 -3.95 -536.449894 2 1 iter: 18 20:35:18 -5.76 -3.73 -536.450458 2 1 iter: 19 20:36:16 -6.23 -4.07 -536.450377 2 1 iter: 20 20:37:14 -6.04 -4.05 -536.450957 2 1 iter: 21 20:38:12 -6.18 -4.25 -536.451015 2 1 iter: 22 20:39:10 -6.69 -4.44 -536.450997 2 1 iter: 23 20:40:08 -6.90 -4.46 -536.450900 2 1 iter: 24 20:41:06 -6.89 -4.43 -536.451418 2 1 iter: 25 20:42:05 -7.08 -4.31 -536.451162 2 1 iter: 26 20:43:03 -7.19 -4.68 -536.451210 2 1 iter: 27 20:44:01 -7.63 -4.68 -536.451330 2 1 Converged after 27 iterations. Dipole moment: (-54.581792, -55.048564, -0.504315) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.562243 Potential: -598.839323 External: +0.000000 XC: -398.092512 Entropy (-ST): -1.668380 Local: +24.752453 -------------------------- Free energy: -537.285520 Extrapolated: -536.451330 Dipole-layer corrected work functions: 5.684988, 7.215037 eV Fermi level: -6.45001 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54738 0.48390 0 335 -6.47660 0.37738 0 336 -6.45221 0.33699 0 337 -6.38870 0.23422 1 334 -6.54175 0.47634 1 335 -6.48999 0.39908 1 336 -6.45035 0.33390 1 337 -6.42239 0.28758 Gap: 0.028 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00042 0.01687 -0.35127 1 O 0.00025 0.00290 0.52138 2 O -0.46238 -0.00326 -0.66138 3 O 0.46265 -0.00320 -0.66138 4 O -0.00072 0.03174 0.04590 5 O 0.00395 0.04029 -0.00170 6 O 0.00976 0.00730 -0.07437 7 O -0.00943 0.00692 -0.07329 8 O -0.01260 -0.05087 0.26032 9 O 0.00043 0.00750 -0.09740 10 O -0.04208 -0.07832 0.04508 11 O 0.03794 -0.08081 0.05177 12 O 0.00964 0.34541 0.31088 13 O -0.03604 -0.01053 -0.02395 14 O 0.00023 0.01668 -0.33738 15 O 0.00057 -0.00219 0.49936 16 O -0.45713 -0.00139 -0.65834 17 O 0.45721 -0.00158 -0.65837 18 O -0.00166 0.01481 0.00622 19 O 0.00521 -0.00227 0.39416 20 O -0.04938 -0.00922 -0.02295 21 O 0.04928 -0.00905 -0.02344 22 O -0.00299 0.07860 -0.15264 23 O 0.00476 0.01553 0.02352 24 O -0.00800 -0.00497 -0.01446 25 O -0.00185 -0.00573 -0.02105 26 O 0.01004 0.05846 -0.13352 27 O 0.00164 0.05985 -0.07998 28 O 0.00064 -0.02371 -0.38502 29 O 0.00007 -0.00019 0.55923 30 O -0.45221 0.00575 -0.66140 31 O 0.45203 0.00587 -0.66126 32 O 0.00181 -0.00545 0.01516 33 O 0.00674 -0.01192 -0.04231 34 O -0.04726 0.01078 -0.01850 35 O 0.04714 0.01089 -0.01780 36 O 0.00070 0.04526 0.08166 37 O 0.00337 -0.00139 0.02265 38 O 0.05120 0.02815 -0.08635 39 O -0.05908 0.02918 -0.09334 40 O -0.00455 -0.32429 -0.17900 41 O -0.06782 -0.05009 -0.00986 42 O 0.05791 -0.05761 0.02464 43 O 0.00013 0.00801 1.44194 44 O 0.00022 -0.00899 1.43634 45 O 0.00012 -0.00358 1.39988 46 Ru 0.00026 -0.00803 1.62822 47 Ru -0.00051 0.00243 -2.40827 48 Ru -0.00059 0.05646 0.34908 49 Ru -0.00297 0.09089 -0.29988 50 Ru -0.00342 -0.02287 0.19009 51 Ru -0.00308 0.03131 0.02429 52 Ru 0.00183 -0.10017 0.07404 53 Ru 0.00307 0.08297 0.22484 54 Ru 0.00029 0.00820 1.63419 55 Ru -0.00044 0.06541 -2.37701 56 Ru -0.00123 -0.06146 0.36570 57 Ru -0.00269 -0.03682 -0.30621 58 Ru -0.00538 0.01063 -0.13297 59 Ru -0.00287 -0.00050 0.02678 60 Ru -0.00692 -0.16871 0.00114 61 Ru 0.00019 -0.00089 1.64388 62 Ru -0.00007 -0.06868 -2.38490 63 Ru -0.00002 0.03322 0.35592 64 Ru -0.00265 -0.04307 -0.48401 65 Ru -0.00226 -0.02888 0.13441 66 Ru -0.00382 -0.01511 0.00430 67 O 0.00816 0.06452 0.01629 68 O 0.01957 -0.17403 0.15632 69 O 0.00483 0.02542 0.04214 70 O 0.04030 -0.01527 -0.02908 71 Ti 0.00037 0.02365 0.01454 72 Ti 0.00278 0.09791 0.04671 73 Ti 0.00579 0.04949 -0.23330 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197614 0.010410 20.168402 ( 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 -0.006264 -0.036278 23.313583 ( 0.0000, 0.0000, 0.0000) 9 O 3.201133 0.010337 22.769468 ( 0.0000, 0.0000, 0.0000) 10 O 1.251249 1.577022 21.418148 ( 0.0000, 0.0000, 0.0000) 11 O 5.143953 1.577005 21.413955 ( 0.0000, 0.0000, 0.0000) 12 O -0.001149 0.032973 25.900801 ( 0.0000, 0.0000, 0.0000) 13 O 4.463340 1.537634 24.671353 ( 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 3.197204 3.112577 20.169818 ( 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 -0.008946 3.054292 23.417551 ( 0.0000, 0.0000, 0.0000) 23 O 3.198440 3.123129 22.769301 ( 0.0000, 0.0000, 0.0000) 24 O 1.226354 4.678144 21.430465 ( 0.0000, 0.0000, 0.0000) 25 O 5.168957 4.678134 21.428619 ( 0.0000, 0.0000, 0.0000) 26 O 4.503896 4.577265 24.799428 ( 0.0000, 0.0000, 0.0000) 27 O 1.881879 4.585408 24.781894 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197482 6.222144 20.186976 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009343 6.295081 23.367796 ( 0.0000, 0.0000, 0.0000) 37 O 3.198315 6.222323 22.560990 ( 0.0000, 0.0000, 0.0000) 38 O 1.239639 7.785117 21.396194 ( 0.0000, 0.0000, 0.0000) 39 O 5.155798 7.785137 21.393980 ( 0.0000, 0.0000, 0.0000) 40 O -0.001345 6.230505 25.931225 ( 0.0000, 0.0000, 0.0000) 41 O 4.420794 7.778455 24.751379 ( 0.0000, 0.0000, 0.0000) 42 O 1.969577 7.777264 24.734941 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000021 0.025703 21.384315 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197827 1.559175 21.482192 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193254 -0.066426 24.929289 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004332 1.444362 24.496803 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000326 3.117093 21.443166 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197609 4.654361 21.469539 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191331 3.090672 24.889157 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000293 6.242392 21.368737 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198177 7.797010 21.473818 ( 0.0000, 0.0000, 0.0000) 67 O 3.181614 6.161143 26.827967 ( 0.0000, 0.0000, 0.0000) 68 O 3.170950 3.018872 26.579998 ( 0.0000, 0.0000, 0.0000) 69 O 3.180061 0.140617 26.594930 ( 0.0000, 0.0000, 0.0000) 70 O 1.924454 1.533618 24.655236 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194885 6.156244 25.193476 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003713 4.950247 24.587816 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001884 7.822503 24.982705 ( 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 20:46:06 -2.39 +inf -537.807811 3 1 iter: 2 20:47:03 -1.24 -1.99 -653.004012 34 1 iter: 3 20:48:01 -1.72 -1.11 -548.434405 37 1 iter: 4 20:48:59 -1.69 -1.61 -536.753720 4 1 iter: 5 20:49:57 -2.58 -2.39 -536.700104 4 1 iter: 6 20:50:55 -3.10 -2.48 -536.575430 3 1 iter: 7 20:51:53 -2.98 -2.74 -536.561802 3 1 iter: 8 20:52:51 -3.71 -2.61 -536.481703 3 1 iter: 9 20:53:49 -3.97 -3.21 -536.476307 3 1 iter: 10 20:54:47 -4.18 -3.26 -536.469891 3 1 iter: 11 20:55:45 -4.38 -3.45 -536.472810 3 1 iter: 12 20:56:43 -4.60 -3.38 -536.472077 3 1 iter: 13 20:57:41 -5.00 -3.47 -536.470536 3 1 iter: 14 20:58:39 -5.22 -3.55 -536.468959 2 1 iter: 15 20:59:37 -5.02 -3.74 -536.469613 2 1 iter: 16 21:00:35 -5.21 -3.69 -536.467488 2 1 iter: 17 21:01:33 -5.65 -3.91 -536.467467 3 1 iter: 18 21:02:31 -6.02 -4.09 -536.467431 2 1 iter: 19 21:03:29 -6.20 -4.19 -536.467571 2 1 iter: 20 21:04:24 -6.09 -4.23 -536.467623 3 1 iter: 21 21:05:17 -6.11 -4.32 -536.468701 2 1 iter: 22 21:06:15 -6.58 -3.97 -536.467692 2 1 iter: 23 21:07:13 -7.11 -4.46 -536.467703 2 1 iter: 24 21:08:11 -7.17 -4.52 -536.468036 2 1 iter: 25 21:09:09 -6.95 -4.47 -536.467938 2 1 iter: 26 21:10:07 -7.49 -4.72 -536.467886 2 1 Converged after 26 iterations. Dipole moment: (-54.583404, -54.569449, -0.505181) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.556431 Potential: -597.202843 External: +0.000000 XC: -397.737680 Entropy (-ST): -1.668262 Local: +24.750337 -------------------------- Free energy: -537.302017 Extrapolated: -536.467886 Dipole-layer corrected work functions: 5.685133, 7.217809 eV Fermi level: -6.45147 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54932 0.48453 0 335 -6.47851 0.37812 0 336 -6.45345 0.33663 0 337 -6.38913 0.23266 1 334 -6.54488 0.47860 1 335 -6.49141 0.39903 1 336 -6.45213 0.33443 1 337 -6.42358 0.28714 Gap: 0.028 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00042 0.01604 -0.35006 1 O 0.00022 0.00233 0.52239 2 O -0.46303 -0.00281 -0.66078 3 O 0.46332 -0.00276 -0.66076 4 O -0.00134 0.02914 0.03088 5 O 0.00373 0.03918 0.04883 6 O 0.00843 0.00744 -0.07450 7 O -0.00814 0.00704 -0.07354 8 O -0.01628 0.05042 0.17728 9 O -0.00211 -0.00957 -0.07646 10 O -0.03067 -0.07542 0.03875 11 O 0.02952 -0.07704 0.05143 12 O 0.00543 0.27085 0.21302 13 O -0.02975 0.01386 0.00955 14 O 0.00020 0.01181 -0.33835 15 O 0.00055 -0.00286 0.50024 16 O -0.45736 -0.00172 -0.65776 17 O 0.45744 -0.00192 -0.65777 18 O -0.00179 0.00778 0.00784 19 O 0.00494 -0.01071 0.37626 20 O -0.04907 -0.00900 -0.02403 21 O 0.04894 -0.00873 -0.02454 22 O 0.00440 0.04904 -0.08470 23 O 0.00202 0.01176 0.03530 24 O -0.01430 0.00049 -0.00386 25 O 0.00529 0.00061 -0.01087 26 O 0.05070 0.01265 -0.11170 27 O -0.03450 0.01300 -0.07076 28 O 0.00062 -0.02164 -0.38312 29 O 0.00001 0.00074 0.56014 30 O -0.45315 0.00568 -0.66059 31 O 0.45299 0.00581 -0.66045 32 O 0.00020 -0.00568 0.00017 33 O 0.00650 -0.01576 -0.02184 34 O -0.05018 0.01172 -0.01763 35 O 0.05006 0.01177 -0.01692 36 O 0.00386 -0.06642 0.22384 37 O 0.00395 0.01356 -0.00354 38 O 0.03191 0.01089 -0.04792 39 O -0.03617 0.01143 -0.05374 40 O -0.00919 -0.29117 -0.20156 41 O -0.01400 -0.05081 0.01783 42 O -0.01224 -0.05112 0.03533 43 O 0.00013 0.00800 1.43733 44 O 0.00019 -0.00951 1.43325 45 O 0.00012 -0.00372 1.39640 46 Ru 0.00024 -0.00741 1.63218 47 Ru -0.00051 0.00130 -2.40828 48 Ru -0.00044 0.06061 0.36895 49 Ru -0.00268 0.07981 -0.29819 50 Ru -0.00228 0.04668 0.17094 51 Ru -0.00212 0.02673 0.00332 52 Ru -0.00171 -0.03865 0.04471 53 Ru -0.00486 -0.03847 0.14856 54 Ru 0.00026 0.00750 1.63758 55 Ru -0.00043 0.06508 -2.37794 56 Ru -0.00118 -0.05642 0.36820 57 Ru -0.00257 -0.01872 -0.30804 58 Ru -0.00500 0.01638 -0.10199 59 Ru -0.00195 -0.00366 0.00293 60 Ru -0.00542 -0.17230 -0.00622 61 Ru 0.00018 -0.00062 1.64648 62 Ru -0.00010 -0.06700 -2.38378 63 Ru 0.00024 0.02805 0.36796 64 Ru -0.00260 -0.04270 -0.47031 65 Ru -0.00285 -0.04350 0.04898 66 Ru -0.00264 -0.02332 -0.03712 67 O -0.00444 0.04250 0.01577 68 O 0.02569 -0.16155 0.10214 69 O 0.00336 0.01221 0.04249 70 O 0.05028 0.01908 0.01098 71 Ti 0.00111 0.06143 0.02507 72 Ti 0.00328 0.30401 -0.05982 73 Ti 0.00630 -0.02425 -0.23414 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197568 0.012263 20.170741 ( 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 -0.006882 -0.040414 23.329149 ( 0.0000, 0.0000, 0.0000) 9 O 3.201098 0.010631 22.764669 ( 0.0000, 0.0000, 0.0000) 10 O 1.249133 1.573887 21.420611 ( 0.0000, 0.0000, 0.0000) 11 O 5.145890 1.573734 21.416859 ( 0.0000, 0.0000, 0.0000) 12 O -0.000753 0.041428 25.914075 ( 0.0000, 0.0000, 0.0000) 13 O 4.461557 1.535008 24.669182 ( 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 3.197109 3.113211 20.169980 ( 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 -0.009031 3.056201 23.409421 ( 0.0000, 0.0000, 0.0000) 23 O 3.198612 3.123969 22.771241 ( 0.0000, 0.0000, 0.0000) 24 O 1.226289 4.678049 21.429734 ( 0.0000, 0.0000, 0.0000) 25 O 5.168533 4.677997 21.427526 ( 0.0000, 0.0000, 0.0000) 26 O 4.501083 4.578734 24.793899 ( 0.0000, 0.0000, 0.0000) 27 O 1.884885 4.587432 24.778680 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197551 6.221866 20.187793 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009060 6.303108 23.369774 ( 0.0000, 0.0000, 0.0000) 37 O 3.198402 6.222129 22.562686 ( 0.0000, 0.0000, 0.0000) 38 O 1.241950 7.786539 21.391767 ( 0.0000, 0.0000, 0.0000) 39 O 5.153175 7.786577 21.389326 ( 0.0000, 0.0000, 0.0000) 40 O -0.001613 6.221556 25.923156 ( 0.0000, 0.0000, 0.0000) 41 O 4.418742 7.775722 24.751030 ( 0.0000, 0.0000, 0.0000) 42 O 1.971271 7.774072 24.736141 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000266 0.022619 21.392312 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197648 1.561417 21.483558 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193454 -0.069767 24.932925 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004125 1.452176 24.507027 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000598 3.116797 21.436700 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197443 4.654112 21.471268 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191175 3.086064 24.892676 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000480 6.242437 21.373094 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197973 7.796163 21.473900 ( 0.0000, 0.0000, 0.0000) 67 O 3.182014 6.165199 26.828960 ( 0.0000, 0.0000, 0.0000) 68 O 3.172074 3.009345 26.584996 ( 0.0000, 0.0000, 0.0000) 69 O 3.180266 0.141802 26.597816 ( 0.0000, 0.0000, 0.0000) 70 O 1.926535 1.531165 24.653220 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194997 6.153605 25.194406 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003666 4.949657 24.587318 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001640 7.830042 24.980077 ( 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 21:12:18 -2.27 +inf -537.035871 3 1 iter: 2 21:13:17 -1.66 -2.19 -585.960544 4 1 iter: 3 21:14:15 -2.17 -1.28 -543.169676 4 1 iter: 4 21:15:13 -2.07 -1.73 -536.625084 4 1 iter: 5 21:16:11 -2.99 -2.55 -536.556586 4 1 iter: 6 21:17:09 -3.57 -2.73 -536.512512 3 1 iter: 7 21:18:07 -3.56 -3.08 -536.497751 3 1 iter: 8 21:19:05 -4.35 -2.89 -536.488389 3 1 iter: 9 21:20:03 -4.34 -3.34 -536.493443 3 1 iter: 10 21:21:01 -4.82 -3.14 -536.484609 2 1 iter: 11 21:21:59 -4.84 -3.54 -536.486780 2 1 iter: 12 21:22:57 -4.99 -3.40 -536.485150 3 1 iter: 13 21:23:55 -4.98 -3.55 -536.481586 3 1 iter: 14 21:24:53 -5.49 -3.66 -536.482289 3 1 iter: 15 21:25:51 -5.56 -3.78 -536.483452 2 1 iter: 16 21:26:49 -5.65 -3.78 -536.481818 2 1 iter: 17 21:27:48 -6.06 -3.94 -536.481961 2 1 iter: 18 21:28:46 -6.41 -4.06 -536.482274 2 1 iter: 19 21:29:43 -6.49 -4.20 -536.482433 2 1 iter: 20 21:30:39 -6.28 -4.35 -536.482490 2 1 iter: 21 21:31:38 -6.55 -4.37 -536.482880 2 1 iter: 22 21:32:36 -7.16 -4.38 -536.482643 2 1 iter: 23 21:33:34 -7.21 -4.60 -536.482643 2 1 iter: 24 21:34:32 -7.26 -4.66 -536.482887 2 1 iter: 25 21:35:30 -7.35 -4.51 -536.482733 2 1 iter: 26 21:36:28 -7.57 -4.79 -536.482634 2 1 Converged after 26 iterations. Dipole moment: (-54.558884, -54.514037, -0.505642) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.699881 Potential: -595.706211 External: +0.000000 XC: -397.393354 Entropy (-ST): -1.668931 Local: +24.751515 -------------------------- Free energy: -537.317100 Extrapolated: -536.482634 Dipole-layer corrected work functions: 5.685888, 7.219963 eV Fermi level: -6.45293 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55055 0.48425 0 335 -6.48035 0.37876 0 336 -6.45458 0.33610 0 337 -6.39011 0.23195 1 334 -6.54803 0.48089 1 335 -6.49297 0.39920 1 336 -6.45404 0.33519 1 337 -6.42442 0.28614 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00038 0.01248 -0.34962 1 O 0.00019 0.00135 0.52261 2 O -0.46310 -0.00209 -0.66165 3 O 0.46342 -0.00203 -0.66160 4 O -0.00196 0.02264 0.01588 5 O 0.00351 0.03960 0.12178 6 O 0.00731 0.00761 -0.07515 7 O -0.00711 0.00716 -0.07441 8 O -0.00779 0.06983 0.08766 9 O -0.01108 -0.03396 -0.05147 10 O -0.00668 -0.03843 0.02256 11 O 0.00583 -0.04090 0.03826 12 O 0.00432 0.11609 0.09194 13 O -0.01024 0.02055 0.03187 14 O 0.00017 0.00754 -0.34324 15 O 0.00052 -0.00368 0.50130 16 O -0.45685 -0.00213 -0.65860 17 O 0.45695 -0.00235 -0.65859 18 O -0.00190 -0.00079 0.00319 19 O 0.00424 -0.02380 0.35432 20 O -0.04777 -0.00870 -0.02561 21 O 0.04755 -0.00831 -0.02617 22 O 0.01112 -0.01468 0.01227 23 O -0.00200 0.00354 0.03928 24 O -0.01465 0.00638 0.00478 25 O 0.00662 0.00691 -0.00255 26 O 0.05286 -0.04023 -0.04936 27 O -0.04389 -0.03530 -0.03904 28 O 0.00059 -0.01817 -0.38374 29 O -0.00004 0.00194 0.55974 30 O -0.45377 0.00548 -0.66112 31 O 0.45365 0.00561 -0.66101 32 O -0.00201 -0.00666 -0.01600 33 O 0.00616 -0.02122 0.00833 34 O -0.05310 0.01269 -0.01690 35 O 0.05295 0.01271 -0.01626 36 O 0.00725 -0.07599 0.18677 37 O 0.00314 0.02100 -0.02207 38 O -0.01058 -0.00822 0.01303 39 O 0.00885 -0.01290 0.01288 40 O -0.00860 -0.15361 -0.15259 41 O 0.03107 -0.03289 0.04655 42 O -0.06958 -0.03186 0.03645 43 O 0.00012 0.00760 1.43729 44 O 0.00014 -0.00987 1.43499 45 O 0.00013 -0.00388 1.39768 46 Ru 0.00022 -0.00727 1.62912 47 Ru -0.00047 -0.00028 -2.40974 48 Ru -0.00034 0.06808 0.38770 49 Ru -0.00215 0.05812 -0.29438 50 Ru -0.00065 0.08220 0.08766 51 Ru -0.00086 0.01608 -0.01093 52 Ru -0.00380 0.02077 0.00870 53 Ru -0.00868 -0.11405 0.03378 54 Ru 0.00023 0.00701 1.63391 55 Ru -0.00043 0.06516 -2.38143 56 Ru -0.00120 -0.05057 0.37013 57 Ru -0.00232 0.00527 -0.31087 58 Ru -0.00275 0.00898 -0.02186 59 Ru -0.00088 -0.01263 -0.00931 60 Ru 0.00284 -0.08967 -0.00054 61 Ru 0.00018 -0.00003 1.64253 62 Ru -0.00014 -0.06518 -2.38455 63 Ru 0.00049 0.02099 0.37618 64 Ru -0.00252 -0.03644 -0.44590 65 Ru -0.00251 -0.03047 -0.05065 66 Ru -0.00065 -0.01858 -0.07135 67 O -0.01528 0.03147 0.02991 68 O 0.01572 -0.14541 0.03171 69 O 0.00189 -0.00778 0.03253 70 O 0.03741 0.03603 0.03836 71 Ti 0.00177 0.05968 0.02037 72 Ti 0.00194 0.32687 -0.15338 73 Ti 0.00280 -0.02757 -0.08312 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197505 0.013822 20.172527 ( 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 -0.007296 -0.043086 23.339756 ( 0.0000, 0.0000, 0.0000) 9 O 3.200853 0.010334 22.761013 ( 0.0000, 0.0000, 0.0000) 10 O 1.247787 1.571919 21.422487 ( 0.0000, 0.0000, 0.0000) 11 O 5.147088 1.571652 21.419219 ( 0.0000, 0.0000, 0.0000) 12 O -0.000430 0.046639 25.924665 ( 0.0000, 0.0000, 0.0000) 13 O 4.460762 1.532967 24.668122 ( 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 3.197019 3.113557 20.170035 ( 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 -0.008906 3.056682 23.405309 ( 0.0000, 0.0000, 0.0000) 23 O 3.198612 3.124587 22.773496 ( 0.0000, 0.0000, 0.0000) 24 O 1.226057 4.678203 21.429308 ( 0.0000, 0.0000, 0.0000) 25 O 5.168339 4.678131 21.426799 ( 0.0000, 0.0000, 0.0000) 26 O 4.499769 4.578375 24.790791 ( 0.0000, 0.0000, 0.0000) 27 O 1.886355 4.587600 24.777036 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197548 6.221587 20.188120 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008780 6.308459 23.371794 ( 0.0000, 0.0000, 0.0000) 37 O 3.198456 6.222185 22.563650 ( 0.0000, 0.0000, 0.0000) 38 O 1.243065 7.787250 21.389284 ( 0.0000, 0.0000, 0.0000) 39 O 5.151835 7.787190 21.386750 ( 0.0000, 0.0000, 0.0000) 40 O -0.001881 6.215452 25.916330 ( 0.0000, 0.0000, 0.0000) 41 O 4.418131 7.773719 24.751530 ( 0.0000, 0.0000, 0.0000) 42 O 1.971206 7.771769 24.737304 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000437 0.021632 21.397791 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197516 1.563229 21.484365 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193549 -0.071458 24.935412 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004128 1.454764 24.512329 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000798 3.116576 21.432802 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197319 4.653661 21.472440 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191193 3.082870 24.895283 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000644 6.242515 21.373756 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197836 7.795407 21.473010 ( 0.0000, 0.0000, 0.0000) 67 O 3.182108 6.168534 26.830207 ( 0.0000, 0.0000, 0.0000) 68 O 3.172911 3.000966 26.588138 ( 0.0000, 0.0000, 0.0000) 69 O 3.180406 0.142403 26.600157 ( 0.0000, 0.0000, 0.0000) 70 O 1.927974 1.529525 24.652489 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195145 6.152049 25.195311 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003631 4.954296 24.581105 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001443 7.835793 24.982271 ( 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 21:38:40 -2.63 +inf -536.514079 3 1 iter: 2 21:39:38 -2.94 -2.87 -537.969134 3 1 iter: 3 21:40:36 -3.14 -2.06 -536.618810 3 1 iter: 4 21:41:34 -3.73 -2.52 -536.499112 3 1 iter: 5 21:42:32 -4.52 -3.30 -536.492932 2 1 iter: 6 21:43:30 -4.77 -3.32 -536.488812 2 1 iter: 7 21:44:28 -4.79 -3.36 -536.492576 3 1 iter: 8 21:45:26 -5.09 -3.46 -536.489380 2 1 iter: 9 21:46:24 -5.32 -3.70 -536.488906 2 1 iter: 10 21:47:22 -5.45 -3.75 -536.487954 3 1 iter: 11 21:48:20 -5.61 -3.72 -536.487500 3 1 iter: 12 21:49:18 -5.98 -3.86 -536.487807 2 1 iter: 13 21:50:14 -6.19 -4.12 -536.487691 2 1 iter: 14 21:51:09 -6.62 -4.09 -536.487684 2 1 iter: 15 21:52:07 -6.69 -4.10 -536.488193 2 1 iter: 16 21:53:05 -6.98 -4.28 -536.487829 2 1 iter: 17 21:54:03 -7.22 -4.26 -536.487786 2 1 iter: 18 21:55:01 -6.83 -4.30 -536.488242 2 1 iter: 19 21:56:00 -7.14 -4.50 -536.488111 2 1 iter: 20 21:56:58 -7.18 -4.73 -536.488065 2 1 iter: 21 21:57:56 -7.34 -4.86 -536.488265 2 1 iter: 22 21:58:54 -7.67 -4.53 -536.488111 2 1 Converged after 22 iterations. Dipole moment: (-54.548111, -54.522864, -0.507723) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +431.837896 Potential: -594.997309 External: +0.000000 XC: -397.246283 Entropy (-ST): -1.669343 Local: +24.752257 -------------------------- Free energy: -537.322783 Extrapolated: -536.488111 Dipole-layer corrected work functions: 5.685548, 7.225937 eV Fermi level: -6.45574 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55315 0.48396 0 335 -6.48336 0.37907 0 336 -6.45747 0.33621 0 337 -6.39289 0.23190 1 334 -6.55152 0.48178 1 335 -6.49596 0.39947 1 336 -6.45725 0.33585 1 337 -6.42682 0.28547 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00033 0.00977 -0.34791 1 O 0.00021 0.00041 0.52160 2 O -0.46333 -0.00154 -0.66082 3 O 0.46364 -0.00148 -0.66075 4 O -0.00182 0.01614 -0.00066 5 O 0.00316 0.04473 0.17259 6 O 0.00678 0.00744 -0.07486 7 O -0.00663 0.00693 -0.07440 8 O -0.00601 0.08409 -0.00762 9 O -0.01459 -0.04876 -0.01562 10 O 0.01332 -0.00750 0.00790 11 O -0.01696 -0.00673 0.01677 12 O 0.00352 0.06448 0.00979 13 O 0.00173 0.01746 0.04477 14 O 0.00015 0.00543 -0.34394 15 O 0.00054 -0.00440 0.50219 16 O -0.45664 -0.00238 -0.65797 17 O 0.45674 -0.00260 -0.65794 18 O -0.00159 -0.00660 -0.00471 19 O 0.00349 -0.02987 0.33703 20 O -0.04675 -0.00843 -0.02603 21 O 0.04648 -0.00797 -0.02666 22 O 0.00871 -0.05819 0.06567 23 O -0.00417 -0.00808 0.02883 24 O -0.01203 0.00669 0.00907 25 O 0.00639 0.00730 0.00251 26 O 0.04870 -0.06202 -0.01313 27 O -0.04065 -0.05917 -0.02080 28 O 0.00057 -0.01433 -0.38292 29 O -0.00003 0.00294 0.55885 30 O -0.45440 0.00523 -0.66006 31 O 0.45429 0.00537 -0.65996 32 O -0.00304 -0.00927 -0.02435 33 O 0.00582 -0.02523 0.01305 34 O -0.05587 0.01378 -0.01537 35 O 0.05569 0.01378 -0.01483 36 O 0.00385 -0.02891 0.05918 37 O 0.00244 0.02305 -0.04038 38 O -0.04022 -0.02301 0.05363 39 O 0.03855 -0.02787 0.05512 40 O -0.00861 0.00161 -0.04914 41 O 0.04659 -0.00742 0.06577 42 O -0.08300 -0.00401 0.03783 43 O 0.00012 0.00730 1.43528 44 O 0.00012 -0.01009 1.43493 45 O 0.00015 -0.00402 1.39675 46 Ru 0.00019 -0.00749 1.63081 47 Ru -0.00045 -0.00179 -2.40810 48 Ru -0.00038 0.07537 0.40063 49 Ru -0.00176 0.04454 -0.28959 50 Ru 0.00061 0.07139 0.04395 51 Ru -0.00109 0.01657 -0.01300 52 Ru -0.00717 0.03183 0.00154 53 Ru -0.00260 -0.10279 -0.00387 54 Ru 0.00021 0.00691 1.63497 55 Ru -0.00046 0.06583 -2.38140 56 Ru -0.00129 -0.04612 0.37040 57 Ru -0.00209 0.01460 -0.31485 58 Ru -0.00081 0.00047 0.03677 59 Ru -0.00148 -0.01553 -0.00537 60 Ru 0.00674 -0.02365 0.02129 61 Ru 0.00018 0.00036 1.64405 62 Ru -0.00020 -0.06404 -2.38204 63 Ru 0.00047 0.01404 0.37865 64 Ru -0.00238 -0.02971 -0.43200 65 Ru -0.00150 -0.01307 -0.07378 66 Ru -0.00033 -0.02020 -0.06795 67 O -0.01987 0.02115 0.02239 68 O -0.00331 -0.12947 -0.00421 69 O 0.00234 -0.02471 0.00988 70 O 0.01604 0.03503 0.05269 71 Ti 0.00096 0.04934 0.03284 72 Ti 0.00122 0.18099 -0.10157 73 Ti -0.00137 -0.02794 -0.02164 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197458 0.014453 20.172888 ( 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 -0.007515 -0.042189 23.341867 ( 0.0000, 0.0000, 0.0000) 9 O 3.200535 0.009358 22.759952 ( 0.0000, 0.0000, 0.0000) 10 O 1.247749 1.571410 21.423025 ( 0.0000, 0.0000, 0.0000) 11 O 5.147030 1.571139 21.420032 ( 0.0000, 0.0000, 0.0000) 12 O -0.000296 0.048801 25.926880 ( 0.0000, 0.0000, 0.0000) 13 O 4.460646 1.532801 24.668701 ( 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 3.196970 3.113501 20.169957 ( 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 -0.008707 3.055547 23.405671 ( 0.0000, 0.0000, 0.0000) 23 O 3.198527 3.124573 22.774511 ( 0.0000, 0.0000, 0.0000) 24 O 1.225795 4.678369 21.429400 ( 0.0000, 0.0000, 0.0000) 25 O 5.168406 4.678305 21.426701 ( 0.0000, 0.0000, 0.0000) 26 O 4.500255 4.577079 24.789884 ( 0.0000, 0.0000, 0.0000) 27 O 1.886068 4.586439 24.776310 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197491 6.221358 20.187733 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008681 6.308918 23.373313 ( 0.0000, 0.0000, 0.0000) 37 O 3.198513 6.222628 22.563100 ( 0.0000, 0.0000, 0.0000) 38 O 1.242539 7.786966 21.389784 ( 0.0000, 0.0000, 0.0000) 39 O 5.152284 7.786788 21.387260 ( 0.0000, 0.0000, 0.0000) 40 O -0.002097 6.214536 25.914116 ( 0.0000, 0.0000, 0.0000) 41 O 4.418917 7.773171 24.752850 ( 0.0000, 0.0000, 0.0000) 42 O 1.969630 7.771229 24.738253 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000465 0.022725 21.399749 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197469 1.563929 21.484300 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193431 -0.071162 24.935972 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004197 1.453474 24.513415 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000855 3.116493 21.432632 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197267 4.653270 21.472603 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191324 3.081939 24.896274 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000709 6.242325 21.372421 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197802 7.794893 21.471552 ( 0.0000, 0.0000, 0.0000) 67 O 3.181751 6.169641 26.830905 ( 0.0000, 0.0000, 0.0000) 68 O 3.173021 2.996772 26.588709 ( 0.0000, 0.0000, 0.0000) 69 O 3.180477 0.142061 26.600829 ( 0.0000, 0.0000, 0.0000) 70 O 1.928570 1.529760 24.653271 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195193 6.152556 25.196117 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003600 4.958759 24.577392 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001430 7.836486 24.982625 ( 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 22:01:07 -3.42 +inf -536.492005 3 1 iter: 2 22:02:06 -4.17 -3.41 -536.512209 3 1 iter: 3 22:03:04 -4.42 -2.86 -536.510970 2 1 iter: 4 22:04:02 -4.91 -3.04 -536.491121 3 1 iter: 5 22:05:01 -5.41 -3.83 -536.490330 2 1 iter: 6 22:05:58 -5.41 -3.76 -536.491042 2 1 iter: 7 22:06:57 -5.56 -4.01 -536.490587 2 1 iter: 8 22:07:55 -6.06 -4.17 -536.490873 2 1 iter: 9 22:08:51 -6.23 -4.15 -536.490375 2 1 iter: 10 22:09:44 -6.11 -4.11 -536.491366 2 1 iter: 11 22:10:42 -6.40 -4.01 -536.490856 2 1 iter: 12 22:11:40 -6.74 -4.55 -536.490867 2 1 iter: 13 22:12:39 -6.98 -4.54 -536.490595 2 1 iter: 14 22:13:38 -7.25 -4.47 -536.490924 2 1 iter: 15 22:14:36 -7.64 -4.57 -536.490771 2 1 Converged after 15 iterations. Dipole moment: (-54.540783, -54.787955, -0.507751) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.119044 Potential: -595.233957 External: +0.000000 XC: -397.293896 Entropy (-ST): -1.669830 Local: +24.752952 -------------------------- Free energy: -537.325686 Extrapolated: -536.490771 Dipole-layer corrected work functions: 5.685373, 7.225847 eV Fermi level: -6.45561 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55274 0.48359 0 335 -6.48310 0.37886 0 336 -6.45747 0.33643 0 337 -6.39289 0.23210 1 334 -6.55134 0.48172 1 335 -6.49583 0.39948 1 336 -6.45714 0.33589 1 337 -6.42671 0.28550 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00028 0.00874 -0.34740 1 O 0.00024 0.00004 0.52098 2 O -0.46336 -0.00137 -0.66045 3 O 0.46367 -0.00131 -0.66039 4 O -0.00124 0.01162 -0.00593 5 O 0.00279 0.04790 0.18617 6 O 0.00683 0.00718 -0.07426 7 O -0.00665 0.00663 -0.07410 8 O -0.00158 0.03855 -0.02114 9 O -0.01328 -0.04696 -0.01646 10 O 0.01901 0.00675 0.00617 11 O -0.02207 0.00796 0.01177 12 O 0.00340 0.03525 -0.00354 13 O 0.00344 0.00337 0.03945 14 O 0.00013 0.00587 -0.34368 15 O 0.00056 -0.00492 0.50328 16 O -0.45648 -0.00243 -0.65782 17 O 0.45659 -0.00266 -0.65778 18 O -0.00147 -0.00664 -0.00814 19 O 0.00305 -0.03128 0.34165 20 O -0.04661 -0.00836 -0.02587 21 O 0.04630 -0.00788 -0.02657 22 O 0.00832 -0.06309 0.05221 23 O -0.00341 -0.01348 0.01880 24 O -0.00585 0.00239 0.00685 25 O 0.00164 0.00240 0.00189 26 O 0.02474 -0.04461 0.00199 27 O -0.02277 -0.04749 -0.00967 28 O 0.00056 -0.01302 -0.38202 29 O 0.00001 0.00332 0.55851 30 O -0.45454 0.00512 -0.65964 31 O 0.45444 0.00527 -0.65953 32 O -0.00296 -0.00900 -0.02023 33 O 0.00576 -0.02591 0.00018 34 O -0.05666 0.01434 -0.01352 35 O 0.05647 0.01434 -0.01316 36 O 0.00306 0.05189 -0.04956 37 O 0.00180 0.01315 -0.03816 38 O -0.03830 -0.01214 0.04705 39 O 0.03642 -0.01499 0.04846 40 O -0.00852 0.03168 0.00536 41 O 0.02447 0.00741 0.06654 42 O -0.05160 0.01181 0.03842 43 O 0.00013 0.00736 1.43572 44 O 0.00013 -0.01025 1.43629 45 O 0.00017 -0.00413 1.39744 46 Ru 0.00018 -0.00770 1.63121 47 Ru -0.00046 -0.00257 -2.40690 48 Ru -0.00039 0.07920 0.40074 49 Ru -0.00169 0.04100 -0.28605 50 Ru -0.00033 0.03032 0.00628 51 Ru -0.00180 0.01184 -0.00392 52 Ru -0.00821 0.01264 -0.01291 53 Ru 0.00392 -0.02844 0.01054 54 Ru 0.00020 0.00698 1.63521 55 Ru -0.00050 0.06661 -2.38079 56 Ru -0.00134 -0.04497 0.36923 57 Ru -0.00200 0.01240 -0.31694 58 Ru -0.00066 -0.00529 0.05309 59 Ru -0.00202 -0.01949 0.00128 60 Ru 0.00770 0.01915 0.00957 61 Ru 0.00018 0.00047 1.64468 62 Ru -0.00024 -0.06383 -2.38022 63 Ru 0.00031 0.01080 0.37298 64 Ru -0.00234 -0.02519 -0.42876 65 Ru -0.00073 -0.00155 -0.04534 66 Ru -0.00056 -0.00965 -0.04485 67 O -0.01943 0.02134 0.02428 68 O -0.00710 -0.11756 0.01091 69 O 0.00188 -0.02853 0.01359 70 O 0.00339 0.01610 0.04184 71 Ti -0.00046 0.02497 0.02308 72 Ti 0.00167 0.02106 -0.01690 73 Ti -0.00461 0.00209 0.00488 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197394 0.015268 20.173170 ( 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 -0.007719 -0.041284 23.343631 ( 0.0000, 0.0000, 0.0000) 9 O 3.200015 0.007690 22.758567 ( 0.0000, 0.0000, 0.0000) 10 O 1.248034 1.571170 21.423699 ( 0.0000, 0.0000, 0.0000) 11 O 5.146599 1.570918 21.421038 ( 0.0000, 0.0000, 0.0000) 12 O -0.000101 0.051296 25.929629 ( 0.0000, 0.0000, 0.0000) 13 O 4.460682 1.532419 24.669839 ( 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 3.196898 3.113346 20.169710 ( 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 -0.008381 3.053423 23.406789 ( 0.0000, 0.0000, 0.0000) 23 O 3.198386 3.124331 22.775886 ( 0.0000, 0.0000, 0.0000) 24 O 1.225486 4.678556 21.429553 ( 0.0000, 0.0000, 0.0000) 25 O 5.168460 4.678493 21.426610 ( 0.0000, 0.0000, 0.0000) 26 O 4.500983 4.575135 24.789312 ( 0.0000, 0.0000, 0.0000) 27 O 1.885507 4.584557 24.775734 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197385 6.220985 20.187098 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008528 6.311051 23.373059 ( 0.0000, 0.0000, 0.0000) 37 O 3.198585 6.223154 22.562036 ( 0.0000, 0.0000, 0.0000) 38 O 1.241463 7.786614 21.390875 ( 0.0000, 0.0000, 0.0000) 39 O 5.153244 7.786293 21.388381 ( 0.0000, 0.0000, 0.0000) 40 O -0.002453 6.214264 25.912378 ( 0.0000, 0.0000, 0.0000) 41 O 4.419882 7.772863 24.755235 ( 0.0000, 0.0000, 0.0000) 42 O 1.967534 7.771003 24.739820 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000511 0.023903 21.401448 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197382 1.564828 21.484291 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193179 -0.070927 24.936261 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004140 1.452169 24.514509 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000925 3.116301 21.433428 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197174 4.652515 21.472895 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191584 3.081613 24.897367 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000781 6.242258 21.370476 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197753 7.794304 21.469630 ( 0.0000, 0.0000, 0.0000) 67 O 3.181119 6.171202 26.832029 ( 0.0000, 0.0000, 0.0000) 68 O 3.173005 2.990660 26.589589 ( 0.0000, 0.0000, 0.0000) 69 O 3.180572 0.141264 26.601820 ( 0.0000, 0.0000, 0.0000) 70 O 1.929037 1.529940 24.654614 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195233 6.153159 25.197232 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003541 4.962726 24.573181 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001509 7.837708 24.983998 ( 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 22:16:47 -3.30 +inf -536.491398 3 1 iter: 2 22:17:45 -4.17 -3.60 -536.492931 3 1 iter: 3 22:18:42 -4.56 -3.46 -536.513977 3 1 iter: 4 22:19:41 -4.98 -3.01 -536.493205 2 1 iter: 5 22:20:39 -5.43 -3.61 -536.492653 3 1 iter: 6 22:21:37 -5.57 -3.91 -536.493000 3 1 iter: 7 22:22:35 -5.58 -3.94 -536.492467 2 1 iter: 8 22:23:33 -6.10 -4.13 -536.492861 2 1 iter: 9 22:24:32 -6.14 -4.07 -536.492165 2 1 iter: 10 22:25:30 -6.19 -4.01 -536.492740 2 1 iter: 11 22:26:28 -6.37 -4.39 -536.492604 2 1 iter: 12 22:27:27 -6.80 -4.38 -536.492625 2 1 iter: 13 22:28:25 -7.09 -4.50 -536.492592 2 1 iter: 14 22:29:23 -7.22 -4.56 -536.492990 2 1 iter: 15 22:30:22 -7.54 -4.38 -536.492676 2 1 Converged after 15 iterations. Dipole moment: (-54.541571, -55.021035, -0.507848) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.196162 Potential: -595.297468 External: +0.000000 XC: -397.310211 Entropy (-ST): -1.670417 Local: +24.754050 -------------------------- Free energy: -537.327884 Extrapolated: -536.492676 Dipole-layer corrected work functions: 5.685530, 7.226296 eV Fermi level: -6.45591 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.55255 0.48293 0 335 -6.48308 0.37834 0 336 -6.45808 0.33695 0 337 -6.39334 0.23232 1 334 -6.55157 0.48162 1 335 -6.49595 0.39919 1 336 -6.45738 0.33578 1 337 -6.42716 0.28573 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00024 0.00880 -0.34698 1 O 0.00028 -0.00052 0.51981 2 O -0.46346 -0.00123 -0.66059 3 O 0.46376 -0.00116 -0.66052 4 O -0.00049 0.00470 -0.00771 5 O 0.00241 0.05140 0.20141 6 O 0.00723 0.00657 -0.07504 7 O -0.00704 0.00598 -0.07515 8 O 0.00295 0.01009 -0.03654 9 O -0.00994 -0.03523 -0.00996 10 O 0.01881 0.01596 0.00201 11 O -0.02147 0.01735 0.00381 12 O 0.00296 0.01402 -0.01926 13 O 0.00385 -0.00790 0.03171 14 O 0.00011 0.00576 -0.34452 15 O 0.00060 -0.00549 0.50428 16 O -0.45634 -0.00239 -0.65816 17 O 0.45646 -0.00263 -0.65811 18 O -0.00118 -0.00565 -0.01199 19 O 0.00264 -0.03244 0.34975 20 O -0.04590 -0.00823 -0.02672 21 O 0.04555 -0.00778 -0.02756 22 O 0.00789 -0.05091 0.03023 23 O -0.00173 -0.01922 0.01364 24 O -0.00206 -0.00312 0.00696 25 O 0.00015 -0.00362 0.00470 26 O 0.00715 -0.00840 0.01538 27 O -0.01107 -0.02127 0.00202 28 O 0.00057 -0.01231 -0.38233 29 O 0.00008 0.00375 0.55754 30 O -0.45457 0.00497 -0.65976 31 O 0.45447 0.00512 -0.65966 32 O -0.00229 -0.00913 -0.01266 33 O 0.00563 -0.02678 -0.01905 34 O -0.05754 0.01511 -0.01194 35 O 0.05733 0.01516 -0.01182 36 O -0.00063 0.07371 -0.09276 37 O 0.00078 -0.00102 -0.02818 38 O -0.01961 0.00159 0.02512 39 O 0.01789 0.00271 0.02609 40 O -0.00730 0.04180 0.02605 41 O -0.00363 0.01016 0.05821 42 O -0.00918 0.01587 0.03211 43 O 0.00014 0.00752 1.43454 44 O 0.00015 -0.01038 1.43650 45 O 0.00021 -0.00440 1.39657 46 Ru 0.00017 -0.00783 1.63095 47 Ru -0.00048 -0.00365 -2.40837 48 Ru -0.00046 0.08390 0.39880 49 Ru -0.00155 0.03836 -0.28183 50 Ru -0.00140 0.00441 -0.01621 51 Ru -0.00228 0.00331 0.00415 52 Ru -0.00869 0.01364 0.00366 53 Ru 0.00643 0.01857 0.03655 54 Ru 0.00019 0.00710 1.63506 55 Ru -0.00058 0.06780 -2.38319 56 Ru -0.00145 -0.04347 0.36536 57 Ru -0.00189 0.00847 -0.31938 58 Ru -0.00088 -0.00736 0.05375 59 Ru -0.00247 -0.01434 0.00295 60 Ru 0.00605 0.02145 0.01759 61 Ru 0.00019 0.00044 1.64456 62 Ru -0.00029 -0.06360 -2.38075 63 Ru 0.00008 0.00648 0.36562 64 Ru -0.00226 -0.01983 -0.42859 65 Ru -0.00046 -0.00021 -0.01091 66 Ru -0.00112 -0.00488 -0.01989 67 O -0.01690 0.01416 0.01423 68 O -0.00670 -0.08699 0.00305 69 O 0.00149 -0.03139 -0.00725 70 O -0.00881 -0.00336 0.02616 71 Ti -0.00373 0.00706 0.02398 72 Ti 0.00187 -0.07264 0.05268 73 Ti -0.00756 0.01618 0.00948 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197346 0.015779 20.173076 ( 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 -0.007793 -0.039932 23.343532 ( 0.0000, 0.0000, 0.0000) 9 O 3.199498 0.005899 22.757684 ( 0.0000, 0.0000, 0.0000) 10 O 1.248660 1.571330 21.424050 ( 0.0000, 0.0000, 0.0000) 11 O 5.145844 1.571115 21.421639 ( 0.0000, 0.0000, 0.0000) 12 O 0.000061 0.053122 25.930007 ( 0.0000, 0.0000, 0.0000) 13 O 4.460731 1.532336 24.671356 ( 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 3.196832 3.113113 20.169334 ( 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 -0.008002 3.051039 23.408288 ( 0.0000, 0.0000, 0.0000) 23 O 3.198275 3.123752 22.776851 ( 0.0000, 0.0000, 0.0000) 24 O 1.225238 4.678592 21.429852 ( 0.0000, 0.0000, 0.0000) 25 O 5.168530 4.678524 21.426713 ( 0.0000, 0.0000, 0.0000) 26 O 4.501781 4.573811 24.789226 ( 0.0000, 0.0000, 0.0000) 27 O 1.884752 4.582959 24.775306 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197273 6.220578 20.186377 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008458 6.312739 23.371978 ( 0.0000, 0.0000, 0.0000) 37 O 3.198656 6.223522 22.560662 ( 0.0000, 0.0000, 0.0000) 38 O 1.240331 7.786362 21.392266 ( 0.0000, 0.0000, 0.0000) 39 O 5.154288 7.785977 21.389811 ( 0.0000, 0.0000, 0.0000) 40 O -0.002820 6.214953 25.911950 ( 0.0000, 0.0000, 0.0000) 41 O 4.420539 7.772889 24.757935 ( 0.0000, 0.0000, 0.0000) 42 O 1.965869 7.771225 24.741436 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000555 0.025061 21.402060 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197294 1.565299 21.484248 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192828 -0.070204 24.936381 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004011 1.451385 24.515838 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000979 3.116098 21.435167 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197077 4.651802 21.472961 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191857 3.081736 24.898256 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000828 6.242048 21.369080 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197710 7.793841 21.467894 ( 0.0000, 0.0000, 0.0000) 67 O 3.180330 6.172194 26.832926 ( 0.0000, 0.0000, 0.0000) 68 O 3.172859 2.985554 26.589921 ( 0.0000, 0.0000, 0.0000) 69 O 3.180657 0.140071 26.602108 ( 0.0000, 0.0000, 0.0000) 70 O 1.929198 1.530286 24.656090 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195161 6.154018 25.198400 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003465 4.964311 24.572109 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001723 7.837988 24.983768 ( 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 22:32:33 -3.52 +inf -536.566247 3 1 iter: 2 22:33:29 -2.72 -2.72 -542.605792 3 1 iter: 3 22:34:22 -2.97 -1.68 -536.571389 3 1 iter: 4 22:35:20 -3.39 -2.68 -536.502197 3 1 iter: 5 22:36:18 -4.03 -3.36 -536.500040 3 1 iter: 6 22:37:16 -4.64 -3.67 -536.498535 3 1 iter: 7 22:38:14 -5.13 -3.70 -536.496379 2 1 iter: 8 22:39:12 -5.42 -3.94 -536.493673 3 1 iter: 9 22:40:10 -5.76 -3.88 -536.494582 2 1 iter: 10 22:41:08 -6.04 -4.07 -536.494328 2 1 iter: 11 22:42:06 -6.11 -4.20 -536.494117 2 1 iter: 12 22:43:04 -6.27 -4.25 -536.494303 2 1 iter: 13 22:44:02 -6.46 -4.19 -536.494404 2 1 iter: 14 22:45:00 -6.77 -4.20 -536.493529 2 1 iter: 15 22:45:58 -6.79 -4.16 -536.493988 2 1 iter: 16 22:46:57 -6.87 -4.59 -536.494024 2 1 iter: 17 22:47:55 -7.31 -4.71 -536.493904 2 1 iter: 18 22:48:53 -7.77 -4.72 -536.493944 2 1 Converged after 18 iterations. Dipole moment: (-54.546718, -55.241459, -0.506798) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.355390 Potential: -595.430126 External: +0.000000 XC: -397.336335 Entropy (-ST): -1.670794 Local: +24.752525 -------------------------- Free energy: -537.329341 Extrapolated: -536.493944 Dipole-layer corrected work functions: 5.685053, 7.222635 eV Fermi level: -6.45384 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54985 0.48209 0 335 -6.48070 0.37783 0 336 -6.45633 0.33747 0 337 -6.39135 0.23243 1 334 -6.54921 0.48123 1 335 -6.49379 0.39903 1 336 -6.45535 0.33584 1 337 -6.42538 0.28621 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00020 0.00942 -0.34532 1 O 0.00031 -0.00103 0.51910 2 O -0.46402 -0.00125 -0.66010 3 O 0.46432 -0.00119 -0.66004 4 O -0.00017 -0.00061 -0.00416 5 O 0.00217 0.05370 0.20618 6 O 0.00773 0.00604 -0.07566 7 O -0.00756 0.00539 -0.07592 8 O 0.00621 0.00101 -0.02809 9 O -0.00652 -0.02150 -0.00785 10 O 0.01050 0.01581 0.00096 11 O -0.01309 0.01710 0.00130 12 O 0.00293 -0.00070 -0.01084 13 O 0.00120 -0.01523 0.02350 14 O 0.00009 0.00576 -0.34391 15 O 0.00063 -0.00588 0.50504 16 O -0.45675 -0.00231 -0.65773 17 O 0.45689 -0.00255 -0.65767 18 O -0.00100 -0.00342 -0.01073 19 O 0.00238 -0.03363 0.36053 20 O -0.04534 -0.00822 -0.02713 21 O 0.04494 -0.00781 -0.02813 22 O 0.00802 -0.02966 0.01212 23 O -0.00028 -0.02118 0.01407 24 O -0.00130 -0.00658 0.00721 25 O 0.00058 -0.00728 0.00718 26 O -0.00596 0.01265 0.02312 27 O -0.00232 -0.00535 0.01215 28 O 0.00056 -0.01279 -0.38204 29 O 0.00015 0.00419 0.55692 30 O -0.45496 0.00495 -0.65929 31 O 0.45486 0.00510 -0.65919 32 O -0.00159 -0.00642 -0.00368 33 O 0.00549 -0.02753 -0.02766 34 O -0.05807 0.01553 -0.01041 35 O 0.05781 0.01566 -0.01048 36 O -0.00331 0.04160 -0.06465 37 O -0.00054 -0.01149 -0.01540 38 O -0.00162 0.00806 0.00134 39 O -0.00046 0.01261 0.00133 40 O -0.00506 0.03160 0.01958 41 O -0.02549 0.00627 0.04659 42 O 0.02026 0.01263 0.02504 43 O 0.00014 0.00777 1.43635 44 O 0.00017 -0.01062 1.43931 45 O 0.00025 -0.00452 1.39843 46 Ru 0.00015 -0.00773 1.63256 47 Ru -0.00050 -0.00455 -2.40663 48 Ru -0.00056 0.08752 0.39464 49 Ru -0.00134 0.03890 -0.27776 50 Ru -0.00154 -0.00959 -0.02374 51 Ru -0.00263 -0.00528 0.00816 52 Ru -0.00614 0.01088 -0.00245 53 Ru 0.00390 0.04120 0.03959 54 Ru 0.00019 0.00704 1.63697 55 Ru -0.00065 0.06870 -2.38179 56 Ru -0.00158 -0.04339 0.36252 57 Ru -0.00179 0.00362 -0.31814 58 Ru -0.00076 -0.00842 0.03812 59 Ru -0.00232 -0.01182 0.00388 60 Ru 0.00290 0.01086 0.00130 61 Ru 0.00019 0.00040 1.64633 62 Ru -0.00034 -0.06331 -2.37801 63 Ru -0.00016 0.00354 0.36035 64 Ru -0.00215 -0.01564 -0.42889 65 Ru -0.00043 0.00518 0.01750 66 Ru -0.00186 0.00045 0.00768 67 O -0.01490 0.01177 0.01767 68 O 0.00347 -0.06781 0.00846 69 O 0.00138 -0.02453 0.00744 70 O -0.00980 -0.01681 0.01182 71 Ti -0.00622 0.00115 0.01403 72 Ti 0.00168 -0.07760 0.05533 73 Ti -0.00756 0.02104 0.01081 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197296 0.016280 20.173015 ( 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 -0.007752 -0.038614 23.343496 ( 0.0000, 0.0000, 0.0000) 9 O 3.198902 0.003888 22.756578 ( 0.0000, 0.0000, 0.0000) 10 O 1.249315 1.571630 21.424471 ( 0.0000, 0.0000, 0.0000) 11 O 5.145012 1.571467 21.422318 ( 0.0000, 0.0000, 0.0000) 12 O 0.000282 0.055071 25.930669 ( 0.0000, 0.0000, 0.0000) 13 O 4.460715 1.531919 24.673149 ( 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 3.196750 3.112862 20.168808 ( 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 -0.007494 3.048458 23.409637 ( 0.0000, 0.0000, 0.0000) 23 O 3.198180 3.122836 22.778111 ( 0.0000, 0.0000, 0.0000) 24 O 1.224960 4.678489 21.430256 ( 0.0000, 0.0000, 0.0000) 25 O 5.168614 4.678403 21.426930 ( 0.0000, 0.0000, 0.0000) 26 O 4.502358 4.572902 24.789428 ( 0.0000, 0.0000, 0.0000) 27 O 1.884051 4.581466 24.775068 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197142 6.220087 20.185692 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008448 6.314808 23.370459 ( 0.0000, 0.0000, 0.0000) 37 O 3.198710 6.223619 22.559192 ( 0.0000, 0.0000, 0.0000) 38 O 1.239389 7.786313 21.393360 ( 0.0000, 0.0000, 0.0000) 39 O 5.155097 7.785969 21.390930 ( 0.0000, 0.0000, 0.0000) 40 O -0.003255 6.215727 25.911468 ( 0.0000, 0.0000, 0.0000) 41 O 4.420564 7.772879 24.761286 ( 0.0000, 0.0000, 0.0000) 42 O 1.964777 7.771507 24.743427 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000628 0.025938 21.402468 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197156 1.565654 21.484383 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192412 -0.069380 24.936472 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003847 1.451547 24.518027 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001050 3.115764 21.437205 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196941 4.650918 21.473121 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192141 3.081715 24.899103 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000888 6.241952 21.368333 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197625 7.793395 21.466508 ( 0.0000, 0.0000, 0.0000) 67 O 3.179324 6.173452 26.834173 ( 0.0000, 0.0000, 0.0000) 68 O 3.172910 2.979271 26.590518 ( 0.0000, 0.0000, 0.0000) 69 O 3.180770 0.138585 26.602764 ( 0.0000, 0.0000, 0.0000) 70 O 1.929275 1.530230 24.657606 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194969 6.154843 25.199727 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003365 4.964867 24.571897 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002048 7.838759 24.983455 ( 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 22:51:03 -3.51 +inf -536.496225 3 1 iter: 2 22:52:02 -4.12 -3.50 -536.511793 3 1 iter: 3 22:53:00 -4.43 -2.90 -536.524870 3 1 iter: 4 22:53:58 -4.84 -2.93 -536.496350 3 1 iter: 5 22:54:57 -5.68 -3.85 -536.495914 2 1 iter: 6 22:55:55 -5.71 -3.86 -536.495340 2 1 iter: 7 22:56:53 -5.84 -3.93 -536.494729 2 1 iter: 8 22:57:45 -6.05 -4.09 -536.495210 2 1 iter: 9 22:58:42 -6.31 -4.14 -536.494812 2 1 iter: 10 22:59:39 -6.31 -4.32 -536.494473 2 1 iter: 11 23:00:38 -6.66 -4.03 -536.494999 2 1 iter: 12 23:01:36 -6.67 -4.29 -536.495009 2 1 iter: 13 23:02:34 -6.77 -4.59 -536.494745 2 1 iter: 14 23:03:32 -7.21 -4.43 -536.494948 2 1 iter: 15 23:04:30 -7.66 -4.71 -536.494911 2 1 Converged after 15 iterations. Dipole moment: (-54.558240, -55.424943, -0.505870) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.266134 Potential: -595.357328 External: +0.000000 XC: -397.322774 Entropy (-ST): -1.670973 Local: +24.754544 -------------------------- Free energy: -537.330397 Extrapolated: -536.494911 Dipole-layer corrected work functions: 5.685404, 7.220170 eV Fermi level: -6.45279 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54802 0.48106 0 335 -6.47915 0.37702 0 336 -6.45572 0.33821 0 337 -6.39036 0.23254 1 334 -6.54803 0.48107 1 335 -6.49237 0.39846 1 336 -6.45418 0.33566 1 337 -6.42454 0.28657 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 0.01009 -0.34627 1 O 0.00032 -0.00149 0.51812 2 O -0.46366 -0.00124 -0.66059 3 O 0.46394 -0.00117 -0.66053 4 O 0.00003 -0.00629 -0.00167 5 O 0.00182 0.05586 0.21161 6 O 0.00843 0.00543 -0.07705 7 O -0.00829 0.00472 -0.07758 8 O 0.00810 -0.00190 -0.01578 9 O -0.00217 -0.00381 0.00357 10 O 0.00217 0.01165 -0.00144 11 O -0.00487 0.01263 -0.00162 12 O 0.00264 -0.01841 -0.00706 13 O 0.00172 -0.02056 0.01435 14 O 0.00008 0.00560 -0.34545 15 O 0.00066 -0.00609 0.50536 16 O -0.45617 -0.00219 -0.65823 17 O 0.45632 -0.00244 -0.65817 18 O -0.00071 -0.00239 -0.00707 19 O 0.00200 -0.03627 0.37063 20 O -0.04445 -0.00816 -0.02884 21 O 0.04401 -0.00779 -0.03005 22 O 0.00649 0.00470 -0.00591 23 O 0.00134 -0.02311 0.01420 24 O -0.00048 -0.00879 0.00952 25 O 0.00076 -0.00958 0.01219 26 O -0.01416 0.02510 0.03048 27 O 0.00376 0.00496 0.02466 28 O 0.00055 -0.01365 -0.38405 29 O 0.00022 0.00458 0.55571 30 O -0.45436 0.00485 -0.65974 31 O 0.45427 0.00500 -0.65963 32 O -0.00096 -0.00384 0.00332 33 O 0.00526 -0.02826 -0.03360 34 O -0.05861 0.01598 -0.00969 35 O 0.05831 0.01622 -0.01002 36 O -0.00494 -0.01004 -0.01573 37 O -0.00210 -0.01955 0.00073 38 O 0.01368 0.01003 -0.01694 39 O -0.01649 0.01668 -0.01704 40 O -0.00183 0.02078 0.01090 41 O -0.03566 0.00236 0.02653 42 O 0.03105 0.00832 0.01570 43 O 0.00014 0.00801 1.43422 44 O 0.00018 -0.01070 1.43833 45 O 0.00029 -0.00476 1.39658 46 Ru 0.00014 -0.00766 1.63146 47 Ru -0.00051 -0.00553 -2.40895 48 Ru -0.00056 0.09043 0.39078 49 Ru -0.00111 0.04100 -0.27542 50 Ru -0.00175 -0.01436 -0.02575 51 Ru -0.00189 -0.00819 0.00562 52 Ru -0.00365 0.01079 0.01144 53 Ru 0.00003 0.03578 0.03418 54 Ru 0.00018 0.00713 1.63605 55 Ru -0.00072 0.06981 -2.38479 56 Ru -0.00167 -0.04311 0.35736 57 Ru -0.00168 0.00010 -0.31778 58 Ru -0.00086 -0.00282 0.01269 59 Ru -0.00143 -0.00876 0.00008 60 Ru -0.00072 0.00296 0.00175 61 Ru 0.00019 0.00025 1.64510 62 Ru -0.00040 -0.06322 -2.37948 63 Ru -0.00038 0.00008 0.35430 64 Ru -0.00204 -0.01331 -0.43069 65 Ru -0.00101 0.00778 0.03455 66 Ru -0.00195 -0.00129 0.02222 67 O -0.01092 0.00249 0.01275 68 O 0.01769 -0.04194 -0.00404 69 O 0.00177 -0.01930 0.00239 70 O -0.01055 -0.02660 -0.00022 71 Ti -0.00842 -0.00781 0.01976 72 Ti 0.00019 -0.04721 0.03351 73 Ti -0.00720 0.02503 0.01200 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti Ti O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197274 0.016387 20.172967 ( 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 -0.007580 -0.038052 23.343178 ( 0.0000, 0.0000, 0.0000) 9 O 3.198600 0.002953 22.756174 ( 0.0000, 0.0000, 0.0000) 10 O 1.249638 1.571960 21.424633 ( 0.0000, 0.0000, 0.0000) 11 O 5.144559 1.571836 21.422588 ( 0.0000, 0.0000, 0.0000) 12 O 0.000428 0.055653 25.930997 ( 0.0000, 0.0000, 0.0000) 13 O 4.460755 1.531358 24.674205 ( 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 3.196701 3.112708 20.168450 ( 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 -0.007159 3.047501 23.410132 ( 0.0000, 0.0000, 0.0000) 23 O 3.198163 3.122008 22.778948 ( 0.0000, 0.0000, 0.0000) 24 O 1.224822 4.678284 21.430607 ( 0.0000, 0.0000, 0.0000) 25 O 5.168672 4.678175 21.427252 ( 0.0000, 0.0000, 0.0000) 26 O 4.502420 4.572964 24.790104 ( 0.0000, 0.0000, 0.0000) 27 O 1.883743 4.580914 24.775452 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197067 6.219798 20.185457 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008527 6.315560 23.369500 ( 0.0000, 0.0000, 0.0000) 37 O 3.198693 6.223296 22.558580 ( 0.0000, 0.0000, 0.0000) 38 O 1.239237 7.786471 21.393512 ( 0.0000, 0.0000, 0.0000) 39 O 5.155135 7.786269 21.391092 ( 0.0000, 0.0000, 0.0000) 40 O -0.003477 6.216325 25.911387 ( 0.0000, 0.0000, 0.0000) 41 O 4.419913 7.772914 24.763231 ( 0.0000, 0.0000, 0.0000) 42 O 1.964857 7.771775 24.744583 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000692 0.026084 21.402197 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197062 1.565676 21.484539 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192164 -0.068853 24.936781 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003772 1.452150 24.519554 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001098 3.115593 21.438319 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196855 4.650370 21.473190 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192250 3.081683 24.899520 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000933 6.242045 21.368633 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197551 7.793152 21.466304 ( 0.0000, 0.0000, 0.0000) 67 O 3.178691 6.174049 26.834938 ( 0.0000, 0.0000, 0.0000) 68 O 3.173270 2.975730 26.590695 ( 0.0000, 0.0000, 0.0000) 69 O 3.180854 0.137581 26.603064 ( 0.0000, 0.0000, 0.0000) 70 O 1.929105 1.529720 24.658285 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194730 6.155076 25.200711 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003321 4.964338 24.572401 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002320 7.839596 24.983580 ( 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 23:06:42 -3.94 +inf -536.539239 3 1 iter: 2 23:07:41 -3.00 -2.85 -539.769908 3 1 iter: 3 23:08:39 -3.23 -1.81 -536.523955 3 1 iter: 4 23:09:38 -3.78 -2.93 -536.502453 3 1 iter: 5 23:10:36 -4.38 -3.49 -536.501239 3 1 iter: 6 23:11:34 -5.00 -3.71 -536.499021 3 1 iter: 7 23:12:32 -5.42 -3.88 -536.497294 2 1 iter: 8 23:13:30 -5.71 -4.13 -536.495503 2 1 iter: 9 23:14:24 -5.73 -4.10 -536.498044 2 1 iter: 10 23:15:20 -6.18 -3.67 -536.495972 2 1 iter: 11 23:16:18 -6.34 -4.36 -536.495791 2 1 iter: 12 23:17:16 -6.65 -4.34 -536.495843 2 1 iter: 13 23:18:15 -6.81 -4.44 -536.495864 2 1 iter: 14 23:19:13 -6.95 -4.46 -536.495518 2 1 iter: 15 23:20:11 -7.21 -4.66 -536.495664 2 1 iter: 16 23:21:09 -7.40 -4.81 -536.495520 2 1 Converged after 16 iterations. Dipole moment: (-54.567642, -55.461938, -0.505104) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.221467 Potential: -595.323749 External: +0.000000 XC: -397.312407 Entropy (-ST): -1.670861 Local: +24.754600 -------------------------- Free energy: -537.330951 Extrapolated: -536.495520 Dipole-layer corrected work functions: 5.685613, 7.218056 eV Fermi level: -6.45183 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.54668 0.48053 0 335 -6.47791 0.37655 0 336 -6.45507 0.33873 0 337 -6.38935 0.23245 1 334 -6.54713 0.48114 1 335 -6.49116 0.39805 1 336 -6.45313 0.33550 1 337 -6.42368 0.28671 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=336, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 0.01039 -0.34583 1 O 0.00031 -0.00174 0.51832 2 O -0.46403 -0.00129 -0.66086 3 O 0.46431 -0.00122 -0.66079 4 O -0.00043 -0.00574 0.00216 5 O 0.00176 0.05628 0.20919 6 O 0.00861 0.00531 -0.07807 7 O -0.00853 0.00456 -0.07862 8 O 0.00770 0.00288 -0.00679 9 O -0.00004 0.00320 0.00531 10 O -0.00433 0.00555 -0.00154 11 O 0.00251 0.00627 -0.00162 12 O 0.00253 -0.01519 0.00269 13 O -0.00146 -0.01835 0.01120 14 O 0.00007 0.00539 -0.34452 15 O 0.00066 -0.00604 0.50549 16 O -0.45656 -0.00213 -0.65839 17 O 0.45672 -0.00236 -0.65833 18 O -0.00061 -0.00227 -0.00339 19 O 0.00178 -0.03674 0.37223 20 O -0.04408 -0.00830 -0.02980 21 O 0.04361 -0.00794 -0.03113 22 O 0.00473 0.01706 -0.00734 23 O 0.00107 -0.02266 0.01486 24 O -0.00098 -0.00680 0.00909 25 O 0.00155 -0.00713 0.01267 26 O -0.01230 0.02092 0.02807 27 O 0.00281 0.00218 0.02899 28 O 0.00052 -0.01414 -0.38452 29 O 0.00026 0.00500 0.55571 30 O -0.45467 0.00484 -0.65989 31 O 0.45459 0.00499 -0.65979 32 O -0.00061 -0.00350 0.00728 33 O 0.00502 -0.02906 -0.02926 34 O -0.05899 0.01595 -0.01039 35 O 0.05865 0.01624 -0.01079 36 O -0.00427 -0.03826 0.01906 37 O -0.00300 -0.01886 0.00559 38 O 0.01385 0.00647 -0.01792 39 O -0.01627 0.01185 -0.01785 40 O -0.00028 0.01090 0.00178 41 O -0.03138 -0.00181 0.01653 42 O 0.01951 0.00367 0.01050 43 O 0.00014 0.00811 1.43384 44 O 0.00017 -0.01066 1.43837 45 O 0.00029 -0.00483 1.39633 46 Ru 0.00013 -0.00769 1.63195 47 Ru -0.00050 -0.00601 -2.41053 48 Ru -0.00060 0.09138 0.38936 49 Ru -0.00090 0.04378 -0.27549 50 Ru -0.00062 -0.00737 -0.01201 51 Ru -0.00200 -0.00893 0.00143 52 Ru -0.00250 0.00854 0.01539 53 Ru -0.00161 0.02051 0.01719 54 Ru 0.00018 0.00720 1.63658 55 Ru -0.00074 0.07027 -2.38666 56 Ru -0.00174 -0.04343 0.35541 57 Ru -0.00161 -0.00155 -0.31546 58 Ru 0.00011 -0.00086 0.00129 59 Ru -0.00088 -0.00579 -0.00394 60 Ru -0.00344 -0.01200 -0.00663 61 Ru 0.00018 0.00022 1.64552 62 Ru -0.00042 -0.06318 -2.38062 63 Ru -0.00052 -0.00156 0.35442 64 Ru -0.00192 -0.01357 -0.43176 65 Ru -0.00113 0.00945 0.02586 66 Ru -0.00246 -0.00377 0.02371 67 O -0.00938 0.00272 0.01951 68 O 0.02184 -0.03668 -0.00201 69 O 0.00300 -0.01103 0.01418 70 O -0.00487 -0.02309 -0.00181 71 Ti -0.00779 0.00149 0.01765 72 Ti -0.00132 -0.01243 0.01976 73 Ti -0.00525 0.00999 -0.00173 Writing to Ti-ABC3-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.027 3.026 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 344.726 344.726 1.0% | Hamiltonian: 14.657 0.004 0.0% | Atomic: 1.979 0.023 0.0% | XC Correction: 1.956 1.956 0.0% | Calculate atomic Hamiltonians: 0.229 0.229 0.0% | Communicate: 6.240 6.240 0.0% | Hartree integrate/restrict: 0.098 0.098 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.667 1.420 0.0% | Communicate bwd 0: 0.414 0.414 0.0% | Communicate bwd 1: 0.439 0.439 0.0% | Communicate fwd 0: 0.397 0.397 0.0% | Communicate fwd 1: 0.474 0.474 0.0% | fft: 0.240 0.240 0.0% | fft2: 0.284 0.284 0.0% | XC 3D grid: 2.421 2.421 0.0% | vbar: 0.017 0.017 0.0% | LCAO initialization: 49.207 4.207 0.0% | LCAO eigensolver: 21.555 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.684 7.684 0.0% | Orbital Layouts: 13.777 13.777 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.071 0.071 0.0% | LCAO to grid: 20.147 20.147 0.1% | Set positions (LCAO WFS): 3.298 2.690 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.313 0.313 0.0% | mktci: 0.291 0.291 0.0% | Redistribute: 0.033 0.033 0.0% | SCF-cycle: 34026.731 21.989 0.1% | Davidson: 33435.479 5436.571 15.2% |-----| Apply hamiltonian: 727.389 727.389 2.0% || Subspace diag: 5135.757 0.348 0.0% | calc_h_matrix: 1912.762 1311.270 3.7% || Apply hamiltonian: 601.491 601.491 1.7% || diagonalize: 266.915 266.915 0.7% | rotate_psi: 2955.732 2955.732 8.3% |--| calc. matrices: 13514.851 9526.862 26.7% |----------| Apply hamiltonian: 3987.989 3987.989 11.2% |---| diagonalize: 2702.491 2702.491 7.6% |--| rotate_psi: 5918.420 5918.420 16.6% |------| Density: 73.423 0.019 0.0% | Atomic density matrices: 8.451 8.451 0.0% | Mix: 2.594 2.594 0.0% | Multipole moments: 0.728 0.728 0.0% | Pseudo density: 61.630 61.616 0.2% | Symmetrize density: 0.015 0.015 0.0% | Hamiltonian: 346.873 0.094 0.0% | Atomic: 46.121 0.537 0.0% | XC Correction: 45.583 45.583 0.1% | Calculate atomic Hamiltonians: 5.395 5.395 0.0% | Communicate: 148.112 148.112 0.4% | Hartree integrate/restrict: 2.260 2.260 0.0% | Poisson: 86.965 33.640 0.1% | Communicate bwd 0: 10.016 10.016 0.0% | Communicate bwd 1: 10.539 10.539 0.0% | Communicate fwd 0: 9.376 9.376 0.0% | Communicate fwd 1: 11.233 11.233 0.0% | fft: 5.729 5.729 0.0% | fft2: 6.433 6.433 0.0% | XC 3D grid: 57.526 57.526 0.2% | vbar: 0.401 0.401 0.0% | Orthonormalize: 148.968 0.022 0.0% | calc_s_matrix: 25.797 25.797 0.1% | inverse-cholesky: 63.460 63.460 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 59.685 59.685 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1239.894 1239.894 3.5% || ------------------------------------------------------------------- Total: 35678.276 100.0% Memory usage: 501.70 MiB Date: Sun Jan 30 23:21:27 2022