___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node504.cluster Date: Tue Aug 22 09:46:36 2023 Arch: x86_64 Pid: 37746 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: 81.72 MiB Calculator: 225.73 MiB Density: 6.13 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 218.31 MiB Arrays psit_nG: 143.44 MiB Eigensolver: 73.81 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 408 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 408 bands from LCAO basis set O Ti O O O Ru Ti O O O O TiO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197615 -0.008556 20.171923 ( 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 -0.007123 0.077586 23.309234 ( 0.0000, 0.0000, 0.0000) 9 O 3.200453 0.008956 22.713861 ( 0.0000, 0.0000, 0.0000) 10 O 1.252834 1.553230 21.375845 ( 0.0000, 0.0000, 0.0000) 11 O 5.142778 1.553090 21.372739 ( 0.0000, 0.0000, 0.0000) 12 O -0.001064 0.019067 25.794257 ( 0.0000, 0.0000, 0.0000) 13 O 4.417305 1.551444 24.663380 ( 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 3.198867 3.113625 20.172343 ( 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 -0.007830 3.026340 23.309310 ( 0.0000, 0.0000, 0.0000) 23 O 3.200870 3.093301 22.710369 ( 0.0000, 0.0000, 0.0000) 24 O 1.240911 4.671861 21.426203 ( 0.0000, 0.0000, 0.0000) 25 O 5.155048 4.672993 21.424672 ( 0.0000, 0.0000, 0.0000) 26 O 0.000161 3.082310 25.795151 ( 0.0000, 0.0000, 0.0000) 27 O 4.419931 4.647379 24.603701 ( 0.0000, 0.0000, 0.0000) 28 O 1.967500 4.647641 24.597955 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197363 6.216258 20.183235 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002929 6.216101 23.418527 ( 0.0000, 0.0000, 0.0000) 38 O 3.198091 6.215468 22.723404 ( 0.0000, 0.0000, 0.0000) 39 O 1.241551 7.760352 21.426522 ( 0.0000, 0.0000, 0.0000) 40 O 5.154773 7.759607 21.425025 ( 0.0000, 0.0000, 0.0000) 41 O 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 42 O 1.969562 7.780127 24.604935 ( 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 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004481 1.550305 24.636028 ( 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 -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.193982 3.108258 24.854402 ( 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 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 68 O 3.184543 6.194846 26.502006 ( 0.0000, 0.0000, 0.0000) 69 O 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 70 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 71 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002060 4.718394 24.866552 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:48:30 +0.46 +inf -720.128418 3 1 iter: 2 09:49:25 +1.69 -1.01 -1810.709460 36 1 iter: 3 09:50:20 +0.17 -0.66 -592.598614 38 1 iter: 4 09:51:14 +1.00 -1.11 -607.886849 36 1 iter: 5 09:52:09 +0.86 -1.15 -604.480024 4 1 iter: 6 09:53:03 +0.57 -1.18 -612.637040 38 1 iter: 7 09:53:58 -0.14 -1.20 -563.001007 37 1 iter: 8 09:54:53 -0.70 -1.31 -628.513863 3 1 iter: 9 09:55:48 -0.69 -1.18 -553.268168 36 1 iter: 10 09:56:43 -1.11 -1.34 -541.308669 36 1 iter: 11 09:57:37 -1.24 -1.45 -540.436276 4 1 iter: 12 09:58:32 -1.35 -1.46 -539.112295 35 1 iter: 13 09:59:26 -1.51 -1.51 -535.002149 4 1 iter: 14 10:00:21 -1.42 -1.56 -554.604599 34 1 iter: 15 10:01:16 -1.66 -1.37 -534.975630 35 1 iter: 16 10:02:11 -1.89 -1.58 -537.520963 3 1 iter: 17 10:03:05 -1.97 -1.56 -534.550707 4 1 iter: 18 10:04:00 -1.95 -1.66 -534.983506 36 1 iter: 19 10:04:54 -1.90 -1.71 -535.154195 4 1 iter: 20 10:05:49 -1.80 -1.85 -542.171586 37 1 iter: 21 10:06:44 -2.03 -1.60 -534.797725 4 1 iter: 22 10:07:38 -2.45 -1.93 -533.730465 3 1 iter: 23 10:08:33 -2.78 -2.06 -533.244682 4 1 iter: 24 10:09:28 -2.76 -2.24 -533.602259 4 1 iter: 25 10:10:22 -2.97 -2.18 -533.042257 4 1 iter: 26 10:11:17 -2.92 -2.41 -533.306629 2 1 iter: 27 10:12:12 -3.54 -2.20 -533.006557 3 1 iter: 28 10:13:07 -3.54 -2.44 -533.012149 3 1 iter: 29 10:14:01 -3.71 -2.44 -532.945198 3 1 iter: 30 10:14:56 -3.59 -2.57 -533.033226 3 1 iter: 31 10:15:50 -3.33 -2.41 -532.912305 3 1 iter: 32 10:16:45 -3.63 -2.79 -532.926421 3 1 iter: 33 10:17:40 -3.93 -2.74 -532.903980 3 1 iter: 34 10:18:34 -4.00 -2.94 -532.895266 3 1 iter: 35 10:19:29 -4.10 -3.16 -532.899782 3 1 iter: 36 10:20:24 -4.48 -3.29 -532.898721 3 1 iter: 37 10:21:19 -4.84 -3.36 -532.896347 2 1 iter: 38 10:22:14 -5.16 -3.32 -532.899346 3 1 iter: 39 10:23:08 -5.25 -3.39 -532.898563 2 1 iter: 40 10:24:03 -5.36 -3.31 -532.896286 3 1 iter: 41 10:24:57 -5.29 -3.55 -532.899017 3 1 iter: 42 10:25:52 -5.46 -3.67 -532.898289 3 1 iter: 43 10:26:47 -5.64 -3.77 -532.898258 2 1 iter: 44 10:27:41 -5.96 -3.95 -532.899140 2 1 iter: 45 10:28:36 -6.33 -3.97 -532.898414 2 1 iter: 46 10:29:31 -6.45 -3.90 -532.898436 2 1 iter: 47 10:30:25 -6.70 -4.02 -532.899136 2 1 iter: 48 10:31:20 -6.66 -4.00 -532.898564 2 1 iter: 49 10:32:14 -6.44 -4.18 -532.898855 2 1 iter: 50 10:33:09 -6.46 -4.11 -532.898631 2 1 iter: 51 10:34:03 -6.64 -4.37 -532.898464 2 1 iter: 52 10:34:58 -6.80 -4.39 -532.898395 2 1 iter: 53 10:35:53 -7.14 -4.41 -532.899033 2 1 iter: 54 10:36:48 -7.19 -4.35 -532.898431 2 1 iter: 55 10:37:42 -7.73 -4.65 -532.898491 2 1 Converged after 55 iterations. Dipole moment: (-55.164072, -54.268900, -0.363394) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +421.289692 Potential: -583.843594 External: +0.000000 XC: -394.212453 Entropy (-ST): -1.769956 Local: +24.752841 -------------------------- Free energy: -533.783470 Extrapolated: -532.898491 Dipole-layer corrected work functions: 5.688181, 6.790687 eV Fermi level: -6.23943 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.32901 0.47339 0 335 -6.30837 0.44388 0 336 -6.25782 0.36390 0 337 -6.16708 0.21775 1 334 -6.31728 0.45689 1 335 -6.30432 0.43784 1 336 -6.24055 0.33520 1 337 -6.18703 0.24794 Gap: 0.053 eV Transition (v -> c): (s=0, k=1, 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 0.00011 0.00750 -0.35505 1 O 0.00012 0.00718 0.46340 2 O -0.45937 -0.00279 -0.66112 3 O 0.45914 -0.00276 -0.66118 4 O 0.00142 0.01784 -0.08713 5 O 0.00441 -0.02839 0.25276 6 O -0.02356 -0.00433 -0.03128 7 O 0.02435 -0.00359 -0.02855 8 O -0.01442 -0.47907 0.89613 9 O -0.00139 -0.07849 -0.05051 10 O 0.03547 -0.01743 0.07552 11 O -0.03585 -0.01751 0.07442 12 O -0.00090 -1.18525 -0.42200 13 O 0.76168 -0.88492 0.02267 14 O 0.00027 0.00205 -0.36278 15 O -0.00058 -0.00085 0.49195 16 O -0.45873 0.00077 -0.66237 17 O 0.45874 0.00077 -0.66253 18 O -0.00375 0.00370 0.16383 19 O 0.00487 0.01473 0.19938 20 O -0.02968 0.00529 -0.03532 21 O 0.02967 0.00449 -0.03433 22 O -0.00337 0.32368 0.91104 23 O 0.00607 -0.04984 -1.97317 24 O -0.05332 -0.00455 0.02592 25 O 0.05493 -0.00777 0.02289 26 O -0.00154 1.04228 -0.44602 27 O 1.59149 1.01704 0.38579 28 O -1.58244 1.00185 0.37947 29 O 0.00015 -0.00919 -0.39070 30 O 0.00044 -0.00084 0.46687 31 O -0.46011 0.00089 -0.66552 32 O 0.46003 0.00088 -0.66561 33 O 0.00077 -0.02726 -0.10157 34 O 0.00523 0.00797 0.51049 35 O -0.01882 -0.00240 -0.04548 36 O 0.01830 -0.00229 -0.04548 37 O -0.00073 0.18405 1.52145 38 O -0.00117 0.06832 -0.04131 39 O -0.03737 0.03371 0.03634 40 O 0.03390 0.03581 0.03294 41 O 0.99827 -0.22071 0.19419 42 O -0.98729 -0.21244 0.19984 43 O -0.00008 -0.00522 1.41751 44 O 0.00021 0.00204 1.40650 45 O -0.00004 0.00185 1.41331 46 Ru 0.00016 -0.00208 1.62912 47 Ru 0.00042 0.01666 -2.37426 48 Ru -0.00054 -0.04274 0.38018 49 Ru -0.00236 -0.00362 -0.40124 50 Ru -0.00156 -0.19421 -0.37549 51 Ru 0.00045 0.18641 0.25413 52 Ru -0.00425 1.88139 0.19446 53 Ru -0.00559 -0.26387 -0.35086 54 Ru 0.00017 0.00105 1.63356 55 Ru -0.00008 -0.00989 -2.36163 56 Ru 0.00221 0.00448 0.33551 57 Ru -0.00185 0.09177 -0.25151 58 Ru -0.00335 0.16314 -0.28324 59 Ru -0.00623 -0.15596 0.29660 60 Ti 0.00154 0.02588 1.57077 61 Ru 0.00013 0.00245 1.65645 62 Ru 0.00008 -0.00478 -2.36452 63 Ru -0.00125 0.01705 0.43151 64 Ru -0.00108 -0.08784 -0.24256 65 Ru -0.00173 -0.00548 -0.47086 66 Ru -0.00580 -0.00743 0.03104 67 Ru -0.00214 -1.11578 -0.55499 68 O -0.01463 0.09801 0.42682 69 O 0.01531 0.00876 0.08498 70 O -0.00750 -0.22100 -0.10629 71 O -0.77988 -0.88972 0.03402 72 Ti 0.00388 2.27984 -1.32225 73 Ti -0.00267 -2.29585 -1.28971 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O TiO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197635 -0.008301 20.170679 ( 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 -0.007329 0.070742 23.322036 ( 0.0000, 0.0000, 0.0000) 9 O 3.200433 0.007835 22.713140 ( 0.0000, 0.0000, 0.0000) 10 O 1.253341 1.552981 21.376924 ( 0.0000, 0.0000, 0.0000) 11 O 5.142265 1.552840 21.373802 ( 0.0000, 0.0000, 0.0000) 12 O -0.001077 0.002135 25.788229 ( 0.0000, 0.0000, 0.0000) 13 O 4.428186 1.538803 24.663704 ( 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 3.198813 3.113678 20.174684 ( 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 -0.007878 3.030964 23.322325 ( 0.0000, 0.0000, 0.0000) 23 O 3.200957 3.092589 22.682181 ( 0.0000, 0.0000, 0.0000) 24 O 1.240149 4.671796 21.426573 ( 0.0000, 0.0000, 0.0000) 25 O 5.155833 4.672882 21.424999 ( 0.0000, 0.0000, 0.0000) 26 O 0.000139 3.097200 25.788779 ( 0.0000, 0.0000, 0.0000) 27 O 4.442667 4.661908 24.609212 ( 0.0000, 0.0000, 0.0000) 28 O 1.944894 4.661953 24.603376 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197374 6.215868 20.181784 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002939 6.218731 23.440262 ( 0.0000, 0.0000, 0.0000) 38 O 3.198074 6.216444 22.722813 ( 0.0000, 0.0000, 0.0000) 39 O 1.241017 7.760834 21.427041 ( 0.0000, 0.0000, 0.0000) 40 O 5.155258 7.760119 21.425495 ( 0.0000, 0.0000, 0.0000) 41 O 4.431515 7.776126 24.612833 ( 0.0000, 0.0000, 0.0000) 42 O 1.955458 7.777092 24.607790 ( 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 -0.000005 0.001798 21.411285 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198376 1.554043 21.448936 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193694 0.020507 24.862906 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004561 1.546535 24.631016 ( 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 -0.000244 3.104061 21.412547 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198531 4.655678 21.460127 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194004 3.108628 24.876842 ( 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 0.000528 6.216388 21.444319 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198642 7.774250 21.458037 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193379 6.197860 24.798773 ( 0.0000, 0.0000, 0.0000) 68 O 3.184334 6.196246 26.508103 ( 0.0000, 0.0000, 0.0000) 69 O 3.192710 3.118197 26.548060 ( 0.0000, 0.0000, 0.0000) 70 O 3.193994 -0.010477 26.550946 ( 0.0000, 0.0000, 0.0000) 71 O 1.959606 1.536350 24.644901 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002887 7.738208 24.848048 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002098 4.685596 24.848127 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:39:52 -1.47 +inf -535.713294 4 1 iter: 2 10:40:47 -1.13 -1.98 -660.667120 37 1 iter: 3 10:41:41 -1.50 -1.10 -534.645240 34 1 iter: 4 10:42:36 -2.13 -2.12 -533.743906 3 1 iter: 5 10:43:31 -2.54 -2.40 -533.708883 4 1 iter: 6 10:44:26 -3.11 -2.53 -533.552475 4 1 iter: 7 10:45:20 -3.44 -2.71 -533.522406 2 1 iter: 8 10:46:15 -3.08 -2.82 -533.517197 3 1 iter: 9 10:47:10 -3.50 -2.72 -533.475213 3 1 iter: 10 10:48:04 -3.84 -3.11 -533.483599 3 1 iter: 11 10:48:59 -3.98 -3.03 -533.486015 3 1 iter: 12 10:49:54 -4.27 -2.94 -533.469113 3 1 iter: 13 10:50:49 -4.41 -3.18 -533.474296 3 1 iter: 14 10:51:44 -4.65 -3.09 -533.480084 3 1 iter: 15 10:52:39 -4.58 -3.13 -533.472610 3 1 iter: 16 10:53:33 -4.70 -3.12 -533.471141 2 1 iter: 17 10:54:28 -4.95 -3.54 -533.470650 2 1 iter: 18 10:55:23 -5.36 -3.55 -533.469423 3 1 iter: 19 10:56:18 -5.83 -3.71 -533.470625 3 1 iter: 20 10:57:13 -5.63 -3.77 -533.471864 2 1 iter: 21 10:58:07 -5.75 -3.76 -533.469692 3 1 iter: 22 10:59:02 -5.60 -3.45 -533.471025 2 1 iter: 23 10:59:56 -5.85 -4.08 -533.470594 2 1 iter: 24 11:00:51 -6.08 -4.22 -533.470238 2 1 iter: 25 11:01:46 -6.45 -4.09 -533.471013 3 1 iter: 26 11:02:41 -6.70 -4.31 -533.470685 2 1 iter: 27 11:03:36 -6.71 -4.53 -533.470339 2 1 iter: 28 11:04:31 -7.03 -4.33 -533.471057 2 1 iter: 29 11:05:26 -7.04 -4.23 -533.470555 2 1 iter: 30 11:06:21 -7.06 -4.52 -533.470581 2 1 iter: 31 11:07:16 -7.18 -4.69 -533.470836 2 1 iter: 32 11:08:11 -7.29 -4.69 -533.470633 2 1 iter: 33 11:09:06 -7.55 -4.96 -533.470695 2 1 Converged after 33 iterations. Dipole moment: (-55.153617, -53.694088, -0.358771) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +424.965764 Potential: -587.057079 External: +0.000000 XC: -395.279058 Entropy (-ST): -1.775066 Local: +24.787210 -------------------------- Free energy: -534.358228 Extrapolated: -533.470695 Dipole-layer corrected work functions: 5.686474, 6.774953 eV Fermi level: -6.23071 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.29913 0.44311 0 335 -6.29329 0.43435 0 336 -6.26645 0.39227 0 337 -6.16191 0.22297 1 334 -6.30737 0.45519 1 335 -6.29093 0.43077 1 336 -6.23457 0.33975 1 337 -6.18198 0.25368 Gap: 0.052 eV Transition (v -> c): (s=0, k=1, n=336, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 0.00673 -0.35686 1 O 0.00009 0.00925 0.47281 2 O -0.45876 -0.00341 -0.65934 3 O 0.45856 -0.00336 -0.65938 4 O 0.00113 0.01577 -0.07377 5 O 0.00450 -0.03927 0.25058 6 O -0.02738 -0.00381 -0.03005 7 O 0.02806 -0.00315 -0.02739 8 O -0.02404 -0.63237 0.71915 9 O -0.00260 -0.08086 0.02515 10 O -0.04157 -0.02069 0.09464 11 O 0.04172 -0.01971 0.09396 12 O 0.00605 -0.90784 -0.15881 13 O 0.52600 -0.53933 -0.01238 14 O 0.00023 0.00307 -0.36487 15 O -0.00055 -0.00107 0.50496 16 O -0.45828 0.00208 -0.66057 17 O 0.45828 0.00204 -0.66072 18 O -0.00328 0.00852 0.15040 19 O 0.00481 0.02472 0.19963 20 O -0.03090 0.00549 -0.03574 21 O 0.03089 0.00470 -0.03485 22 O -0.01760 0.47202 0.75174 23 O -0.00940 0.01302 -1.43033 24 O -0.05153 -0.00004 0.02535 25 O 0.05168 -0.00281 0.02231 26 O -0.00183 0.85577 -0.19211 27 O 0.97549 0.65013 0.36057 28 O -0.98385 0.62230 0.35238 29 O 0.00014 -0.00989 -0.38776 30 O 0.00037 -0.00195 0.47329 31 O -0.45943 0.00007 -0.66437 32 O 0.45935 0.00008 -0.66446 33 O 0.00015 -0.01652 -0.08135 34 O 0.00525 0.01059 0.50839 35 O -0.01741 -0.00254 -0.04924 36 O 0.01689 -0.00237 -0.04926 37 O -0.00076 0.16434 1.05775 38 O -0.00150 0.03894 0.08450 39 O -0.02811 0.02221 0.01683 40 O 0.02447 0.02353 0.01335 41 O 0.57830 -0.19184 0.23753 42 O -0.52092 -0.17687 0.27671 43 O -0.00007 -0.00497 1.41831 44 O 0.00021 0.00274 1.40700 45 O -0.00005 0.00102 1.41391 46 Ru 0.00016 -0.00254 1.63351 47 Ru 0.00036 0.01833 -2.37547 48 Ru -0.00045 -0.04959 0.38601 49 Ru -0.00209 -0.00058 -0.40159 50 Ru -0.00231 -0.11832 -0.26149 51 Ru -0.00056 -0.02362 0.04933 52 Ru -0.00376 0.84259 -0.01054 53 Ru -0.00535 -0.27778 -0.41226 54 Ru 0.00015 0.00099 1.63739 55 Ru -0.00004 -0.01245 -2.36404 56 Ru 0.00214 0.00592 0.33883 57 Ru -0.00173 0.07201 -0.25214 58 Ru -0.00282 0.08300 -0.20372 59 Ru -0.00474 0.01147 0.08138 60 Ti 0.00369 0.18033 1.08447 61 Ru 0.00013 0.00325 1.65687 62 Ru 0.00010 -0.00377 -2.36787 63 Ru -0.00106 0.01777 0.43659 64 Ru -0.00100 -0.07139 -0.24785 65 Ru -0.00249 0.01225 -0.13605 66 Ru -0.00488 0.01518 0.01047 67 Ru -0.00034 -0.29773 -0.03761 68 O -0.02364 0.12523 -0.12848 69 O 0.01300 0.00564 0.28437 70 O -0.00411 -0.24675 0.06246 71 O -0.49447 -0.52354 0.05736 72 Ti 0.00635 2.30610 -1.50272 73 Ti -0.00185 -2.35140 -1.41078 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O TiO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197653 -0.008063 20.169556 ( 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 -0.007652 0.061935 23.333121 ( 0.0000, 0.0000, 0.0000) 9 O 3.200399 0.006656 22.713278 ( 0.0000, 0.0000, 0.0000) 10 O 1.252966 1.552687 21.378254 ( 0.0000, 0.0000, 0.0000) 11 O 5.142641 1.552558 21.375120 ( 0.0000, 0.0000, 0.0000) 12 O -0.001009 -0.012024 25.785098 ( 0.0000, 0.0000, 0.0000) 13 O 4.436618 1.529841 24.663629 ( 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 3.198764 3.113788 20.176930 ( 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 -0.008093 3.037434 23.333835 ( 0.0000, 0.0000, 0.0000) 23 O 3.200866 3.092589 22.659552 ( 0.0000, 0.0000, 0.0000) 24 O 1.239388 4.671781 21.426947 ( 0.0000, 0.0000, 0.0000) 25 O 5.156601 4.672825 21.425328 ( 0.0000, 0.0000, 0.0000) 26 O 0.000113 3.110318 25.785188 ( 0.0000, 0.0000, 0.0000) 27 O 4.458849 4.672560 24.614576 ( 0.0000, 0.0000, 0.0000) 28 O 1.928642 4.672235 24.608626 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197378 6.215593 20.180529 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002950 6.221201 23.457186 ( 0.0000, 0.0000, 0.0000) 38 O 3.198053 6.217105 22.723669 ( 0.0000, 0.0000, 0.0000) 39 O 1.240577 7.761194 21.427347 ( 0.0000, 0.0000, 0.0000) 40 O 5.155645 7.760501 21.425751 ( 0.0000, 0.0000, 0.0000) 41 O 4.441275 7.773224 24.616185 ( 0.0000, 0.0000, 0.0000) 42 O 1.946398 7.774390 24.611614 ( 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 -0.000037 -0.000168 21.407103 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198371 1.554336 21.450283 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193638 0.036028 24.863376 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004640 1.542504 24.625157 ( 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 -0.000287 3.105522 21.409317 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198457 4.655336 21.461976 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194051 3.110802 24.894227 ( 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 0.000493 6.216513 21.441304 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198568 7.774403 21.458253 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193369 6.191002 24.796646 ( 0.0000, 0.0000, 0.0000) 68 O 3.184015 6.197999 26.507911 ( 0.0000, 0.0000, 0.0000) 69 O 3.192907 3.118289 26.551622 ( 0.0000, 0.0000, 0.0000) 70 O 3.193923 -0.014017 26.551348 ( 0.0000, 0.0000, 0.0000) 71 O 1.951485 1.527557 24.645672 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002801 7.771947 24.826561 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002128 4.651283 24.827807 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:11:16 -1.65 +inf -535.495662 3 1 iter: 2 11:12:11 -1.29 -2.05 -628.056590 37 1 iter: 3 11:13:06 -1.63 -1.16 -534.516763 37 1 iter: 4 11:14:01 -2.35 -2.37 -534.052234 3 1 iter: 5 11:14:57 -2.81 -2.63 -534.025375 3 1 iter: 6 11:15:51 -3.35 -2.68 -533.953310 3 1 iter: 7 11:16:46 -3.53 -2.76 -533.912357 2 1 iter: 8 11:17:41 -3.23 -2.98 -533.954630 3 1 iter: 9 11:18:37 -3.47 -2.64 -533.884483 3 1 iter: 10 11:19:31 -3.88 -2.97 -533.883841 3 1 iter: 11 11:20:26 -4.10 -3.16 -533.888246 3 1 iter: 12 11:21:21 -4.39 -3.17 -533.878871 3 1 iter: 13 11:22:16 -4.42 -3.14 -533.878013 3 1 iter: 14 11:23:11 -4.69 -3.44 -533.878580 2 1 iter: 15 11:24:06 -4.77 -3.49 -533.877173 2 1 iter: 16 11:25:01 -5.00 -3.69 -533.878158 2 1 iter: 17 11:25:56 -5.26 -3.53 -533.880402 2 1 iter: 18 11:26:51 -5.91 -3.63 -533.878109 3 1 iter: 19 11:27:46 -6.18 -3.78 -533.878904 3 1 iter: 20 11:28:42 -6.26 -3.86 -533.878767 2 1 iter: 21 11:29:37 -5.89 -3.93 -533.878899 2 1 iter: 22 11:30:31 -6.03 -3.95 -533.878230 2 1 iter: 23 11:31:26 -6.40 -4.17 -533.878731 2 1 iter: 24 11:32:21 -6.40 -4.23 -533.877982 2 1 iter: 25 11:33:16 -6.66 -4.23 -533.878573 2 1 iter: 26 11:34:11 -6.70 -4.33 -533.878099 2 1 iter: 27 11:35:07 -7.18 -4.48 -533.878255 2 1 iter: 28 11:36:02 -7.34 -4.60 -533.878061 2 1 iter: 29 11:36:57 -7.48 -4.55 -533.878181 2 1 Converged after 29 iterations. Dipole moment: (-55.131141, -52.406227, -0.354359) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.595329 Potential: -590.919476 External: +0.000000 XC: -396.468298 Entropy (-ST): -1.777638 Local: +24.803082 -------------------------- Free energy: -534.767000 Extrapolated: -533.878181 Dipole-layer corrected work functions: 5.686061, 6.761156 eV Fermi level: -6.22361 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.28998 0.44007 0 335 -6.27819 0.42211 0 336 -6.26679 0.40420 0 337 -6.15780 0.22744 1 334 -6.29843 0.45253 1 335 -6.27970 0.42445 1 336 -6.22957 0.34327 1 337 -6.17920 0.26051 Gap: 0.050 eV Transition (v -> c): (s=0, k=1, 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 0.00004 0.00585 -0.35652 1 O 0.00008 0.01116 0.47799 2 O -0.45911 -0.00393 -0.65859 3 O 0.45897 -0.00388 -0.65862 4 O 0.00093 0.01407 -0.07220 5 O 0.00461 -0.04984 0.24490 6 O -0.03297 -0.00297 -0.02772 7 O 0.03359 -0.00237 -0.02509 8 O 0.00670 -0.71040 0.53856 9 O -0.00441 -0.08231 0.08778 10 O -0.10174 -0.02154 0.10680 11 O 0.10189 -0.01937 0.10586 12 O 0.00447 -0.56648 0.19834 13 O 0.34448 -0.28813 -0.02364 14 O 0.00019 0.00386 -0.36455 15 O -0.00053 -0.00101 0.51219 16 O -0.45843 0.00309 -0.66002 17 O 0.45842 0.00303 -0.66016 18 O -0.00371 0.00497 0.13669 19 O 0.00480 0.03486 0.19868 20 O -0.03350 0.00520 -0.03507 21 O 0.03348 0.00441 -0.03429 22 O 0.00873 0.56976 0.58045 23 O -0.01040 0.03144 -1.00182 24 O -0.05104 -0.00328 0.02135 25 O 0.04956 -0.00551 0.01834 26 O -0.00171 0.54683 0.12451 27 O 0.55064 0.49910 0.34020 28 O -0.55075 0.46979 0.30816 29 O 0.00015 -0.00998 -0.38144 30 O 0.00034 -0.00310 0.47575 31 O -0.45951 -0.00049 -0.66447 32 O 0.45940 -0.00045 -0.66455 33 O -0.00044 -0.00713 -0.07308 34 O 0.00527 0.01289 0.52057 35 O -0.01724 -0.00280 -0.05125 36 O 0.01675 -0.00254 -0.05129 37 O 0.00322 0.14730 0.79385 38 O -0.00183 0.02006 0.15242 39 O -0.01524 0.01745 0.00112 40 O 0.01128 0.01802 -0.00236 41 O 0.26213 -0.21526 0.29555 42 O -0.23781 -0.19155 0.30703 43 O -0.00006 -0.00463 1.42006 44 O 0.00021 0.00282 1.40726 45 O -0.00005 0.00071 1.41574 46 Ru 0.00015 -0.00270 1.63413 47 Ru 0.00031 0.02053 -2.37997 48 Ru -0.00037 -0.05517 0.38037 49 Ru -0.00191 0.00157 -0.40051 50 Ru -0.00275 -0.07814 -0.22544 51 Ru -0.00135 -0.14303 -0.08781 52 Ru 0.00266 0.28865 -0.05076 53 Ru -0.00122 -0.23084 -0.41024 54 Ru 0.00014 0.00068 1.63741 55 Ru -0.00004 -0.01611 -2.36847 56 Ru 0.00206 0.00658 0.33824 57 Ru -0.00166 0.05771 -0.25361 58 Ru -0.00219 0.03940 -0.17757 59 Ru -0.00383 0.12963 -0.05452 60 Ti 0.00413 0.24409 0.72929 61 Ru 0.00013 0.00385 1.65329 62 Ru 0.00012 -0.00250 -2.37512 63 Ru -0.00098 0.01986 0.43356 64 Ru -0.00097 -0.05946 -0.25287 65 Ru -0.00307 0.02315 0.06298 66 Ru -0.00421 0.00826 0.00041 67 Ru 0.00249 0.10921 0.02038 68 O -0.02223 0.12356 -0.22049 69 O 0.00728 0.00188 0.43184 70 O -0.00242 -0.26474 0.07799 71 O -0.34802 -0.25248 0.06776 72 Ti 0.00072 2.17412 -1.75362 73 Ti -0.00619 -2.23229 -1.63777 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O TiO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197668 -0.007844 20.168443 ( 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 -0.007608 0.052470 23.342275 ( 0.0000, 0.0000, 0.0000) 9 O 3.200345 0.005471 22.714045 ( 0.0000, 0.0000, 0.0000) 10 O 1.251994 1.552390 21.379692 ( 0.0000, 0.0000, 0.0000) 11 O 5.143613 1.552284 21.376544 ( 0.0000, 0.0000, 0.0000) 12 O -0.000969 -0.022503 25.785777 ( 0.0000, 0.0000, 0.0000) 13 O 4.443194 1.523407 24.663468 ( 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 3.198709 3.113851 20.179021 ( 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 -0.007986 3.044810 23.343495 ( 0.0000, 0.0000, 0.0000) 23 O 3.200783 3.092725 22.641337 ( 0.0000, 0.0000, 0.0000) 24 O 1.238635 4.671724 21.427273 ( 0.0000, 0.0000, 0.0000) 25 O 5.157343 4.672732 21.425610 ( 0.0000, 0.0000, 0.0000) 26 O 0.000089 3.120026 25.784955 ( 0.0000, 0.0000, 0.0000) 27 O 4.470786 4.681850 24.619704 ( 0.0000, 0.0000, 0.0000) 28 O 1.916752 4.681156 24.613368 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197376 6.215415 20.179353 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002915 6.223484 23.471529 ( 0.0000, 0.0000, 0.0000) 38 O 3.198029 6.217580 22.725150 ( 0.0000, 0.0000, 0.0000) 39 O 1.240276 7.761512 21.427494 ( 0.0000, 0.0000, 0.0000) 40 O 5.155890 7.760833 21.425848 ( 0.0000, 0.0000, 0.0000) 41 O 4.447844 7.770037 24.620131 ( 0.0000, 0.0000, 0.0000) 42 O 1.940089 7.771493 24.615670 ( 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 -0.000072 -0.001752 21.403224 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198358 1.553507 21.450291 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193655 0.046331 24.863627 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004672 1.539054 24.619431 ( 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 -0.000323 3.106569 21.406312 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198392 4.656154 21.462509 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194101 3.113510 24.908005 ( 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 0.000454 6.216742 21.440194 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198501 7.774450 21.458377 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193389 6.187883 24.794577 ( 0.0000, 0.0000, 0.0000) 68 O 3.183725 6.199690 26.507328 ( 0.0000, 0.0000, 0.0000) 69 O 3.193041 3.118341 26.556620 ( 0.0000, 0.0000, 0.0000) 70 O 3.193868 -0.017711 26.551723 ( 0.0000, 0.0000, 0.0000) 71 O 1.944756 1.521495 24.646529 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002784 7.803929 24.802537 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002208 4.618616 24.805147 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:39:06 -1.75 +inf -536.399565 4 1 iter: 2 11:40:01 -1.15 -1.98 -662.382957 35 1 iter: 3 11:40:56 -1.54 -1.10 -535.869018 35 1 iter: 4 11:41:51 -2.14 -2.02 -534.481147 4 1 iter: 5 11:42:46 -2.59 -2.41 -534.346047 4 1 iter: 6 11:43:42 -3.22 -2.74 -534.280880 3 1 iter: 7 11:44:37 -3.54 -2.87 -534.247629 3 1 iter: 8 11:45:32 -3.22 -2.96 -534.205961 3 1 iter: 9 11:46:27 -3.48 -3.15 -534.210405 3 1 iter: 10 11:47:22 -3.79 -3.22 -534.220025 3 1 iter: 11 11:48:18 -4.19 -3.12 -534.208288 3 1 iter: 12 11:49:13 -4.36 -3.13 -534.208591 2 1 iter: 13 11:50:08 -4.54 -3.30 -534.207762 3 1 iter: 14 11:51:03 -4.95 -3.52 -534.208496 3 1 iter: 15 11:51:58 -5.13 -3.26 -534.207413 3 1 iter: 16 11:52:54 -4.89 -3.37 -534.222237 3 1 iter: 17 11:53:49 -5.20 -3.15 -534.209796 3 1 iter: 18 11:54:44 -5.39 -3.63 -534.208689 2 1 iter: 19 11:55:39 -5.77 -3.91 -534.209099 2 1 iter: 20 11:56:34 -5.85 -3.84 -534.209207 2 1 iter: 21 11:57:30 -6.06 -3.94 -534.208137 2 1 iter: 22 11:58:25 -6.02 -4.07 -534.208358 2 1 iter: 23 11:59:20 -6.41 -4.14 -534.209095 2 1 iter: 24 12:00:15 -6.33 -3.95 -534.208196 2 1 iter: 25 12:01:10 -6.76 -4.24 -534.208412 2 1 iter: 26 12:02:05 -6.80 -4.35 -534.208343 2 1 iter: 27 12:03:01 -6.82 -4.16 -534.207806 2 1 iter: 28 12:03:56 -6.89 -4.22 -534.208291 2 1 iter: 29 12:04:51 -6.97 -4.59 -534.208356 2 1 iter: 30 12:05:46 -7.27 -4.82 -534.208590 2 1 iter: 31 12:06:41 -7.95 -4.58 -534.208419 2 1 Converged after 31 iterations. Dipole moment: (-55.143367, -50.992827, -0.359418) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.978507 Potential: -594.632040 External: +0.000000 XC: -397.479621 Entropy (-ST): -1.776918 Local: +24.813194 -------------------------- Free energy: -535.096878 Extrapolated: -534.208419 Dipole-layer corrected work functions: 5.685495, 6.775939 eV Fermi level: -6.23072 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.30308 0.44893 0 335 -6.29545 0.43761 0 336 -6.25912 0.38035 0 337 -6.16784 0.23186 1 334 -6.30358 0.44968 1 335 -6.28163 0.41641 1 336 -6.23782 0.34517 1 337 -6.19002 0.26643 Gap: 0.048 eV Transition (v -> c): (s=0, k=1, 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 0.00001 0.00563 -0.35295 1 O 0.00006 0.01219 0.48146 2 O -0.45905 -0.00435 -0.65748 3 O 0.45895 -0.00431 -0.65753 4 O 0.00072 0.01229 -0.07160 5 O 0.00460 -0.05881 0.23600 6 O -0.03816 -0.00195 -0.02496 7 O 0.03874 -0.00141 -0.02237 8 O -0.00277 -0.78338 0.36398 9 O -0.00671 -0.08222 0.12706 10 O -0.14499 -0.02498 0.12102 11 O 0.14518 -0.02268 0.12163 12 O 0.00247 -0.27839 0.54423 13 O 0.24271 -0.11035 -0.02786 14 O 0.00016 0.00375 -0.36085 15 O -0.00050 -0.00046 0.51769 16 O -0.45776 0.00427 -0.65932 17 O 0.45774 0.00419 -0.65945 18 O -0.00506 0.00010 0.10506 19 O 0.00472 0.04304 0.19559 20 O -0.03526 0.00463 -0.03408 21 O 0.03525 0.00384 -0.03342 22 O 0.02276 0.57652 0.36993 23 O -0.00416 0.00830 -0.73913 24 O -0.04938 -0.00279 0.01922 25 O 0.04660 -0.00472 0.01630 26 O -0.00204 0.21011 0.46131 27 O 0.27006 0.36176 0.36851 28 O -0.24274 0.34785 0.33635 29 O 0.00018 -0.00986 -0.37328 30 O 0.00031 -0.00399 0.47708 31 O -0.45872 -0.00124 -0.66426 32 O 0.45862 -0.00120 -0.66432 33 O -0.00089 0.00027 -0.07194 34 O 0.00521 0.01403 0.54895 35 O -0.01600 -0.00318 -0.05323 36 O 0.01554 -0.00284 -0.05329 37 O -0.01156 0.14526 0.55334 38 O -0.00191 0.00895 0.18539 39 O 0.00101 0.01496 -0.00979 40 O -0.00538 0.01531 -0.01295 41 O 0.02690 -0.25277 0.30995 42 O -0.00843 -0.22796 0.30098 43 O -0.00007 -0.00485 1.42203 44 O 0.00021 0.00334 1.40751 45 O -0.00005 0.00055 1.41786 46 Ru 0.00014 -0.00328 1.63213 47 Ru 0.00028 0.02255 -2.38104 48 Ru -0.00029 -0.05951 0.36877 49 Ru -0.00180 0.00356 -0.39756 50 Ru -0.00208 -0.04350 -0.19959 51 Ru -0.00216 -0.21599 -0.16175 52 Ru 0.00114 -0.07796 -0.06153 53 Ru 0.00243 -0.16756 -0.29683 54 Ru 0.00013 0.00091 1.63496 55 Ru -0.00005 -0.01941 -2.37038 56 Ru 0.00197 0.00741 0.33898 57 Ru -0.00158 0.04980 -0.25775 58 Ru -0.00081 0.00418 -0.15839 59 Ru -0.00348 0.20468 -0.13485 60 Ti 0.00378 0.29839 0.51339 61 Ru 0.00012 0.00421 1.64737 62 Ru 0.00013 -0.00156 -2.38036 63 Ru -0.00093 0.02167 0.42548 64 Ru -0.00093 -0.05315 -0.26010 65 Ru -0.00314 0.03000 0.21429 66 Ru -0.00402 0.00192 0.00529 67 Ru 0.00199 0.34719 0.11654 68 O -0.01953 0.12491 -0.30743 69 O -0.00233 0.00166 0.50723 70 O 0.00052 -0.28259 0.07365 71 O -0.23246 -0.07388 0.06651 72 Ti 0.00204 1.98417 -2.07607 73 Ti -0.00602 -2.04386 -1.96018 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O TiO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197682 -0.007642 20.167337 ( 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 -0.007709 0.042559 23.349898 ( 0.0000, 0.0000, 0.0000) 9 O 3.200272 0.004303 22.715069 ( 0.0000, 0.0000, 0.0000) 10 O 1.250722 1.552063 21.381233 ( 0.0000, 0.0000, 0.0000) 11 O 5.144884 1.551979 21.378087 ( 0.0000, 0.0000, 0.0000) 12 O -0.000951 -0.030568 25.789339 ( 0.0000, 0.0000, 0.0000) 13 O 4.449067 1.518293 24.663303 ( 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 3.198641 3.113865 20.180789 ( 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 -0.007768 3.051931 23.351218 ( 0.0000, 0.0000, 0.0000) 23 O 3.200777 3.092549 22.625054 ( 0.0000, 0.0000, 0.0000) 24 O 1.237906 4.671676 21.427580 ( 0.0000, 0.0000, 0.0000) 25 O 5.158052 4.672650 21.425875 ( 0.0000, 0.0000, 0.0000) 26 O 0.000062 3.126713 25.787591 ( 0.0000, 0.0000, 0.0000) 27 O 4.480709 4.690065 24.625121 ( 0.0000, 0.0000, 0.0000) 28 O 1.907159 4.689177 24.618442 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197371 6.215295 20.178176 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003042 6.225760 23.483901 ( 0.0000, 0.0000, 0.0000) 38 O 3.198004 6.217981 22.726775 ( 0.0000, 0.0000, 0.0000) 39 O 1.240122 7.761815 21.427562 ( 0.0000, 0.0000, 0.0000) 40 O 5.155985 7.761149 21.425870 ( 0.0000, 0.0000, 0.0000) 41 O 4.452639 7.766511 24.624065 ( 0.0000, 0.0000, 0.0000) 42 O 1.935515 7.768248 24.619525 ( 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 -0.000099 -0.003065 21.399532 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198338 1.552241 21.449868 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193645 0.054198 24.863950 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004672 1.536237 24.614989 ( 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 -0.000346 3.107354 21.403451 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198329 4.657458 21.462543 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194145 3.116563 24.920237 ( 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 0.000415 6.217012 21.440160 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198435 7.774426 21.458579 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193398 6.186145 24.793135 ( 0.0000, 0.0000, 0.0000) 68 O 3.183469 6.201364 26.506321 ( 0.0000, 0.0000, 0.0000) 69 O 3.193083 3.118398 26.561996 ( 0.0000, 0.0000, 0.0000) 70 O 3.193840 -0.021508 26.551923 ( 0.0000, 0.0000, 0.0000) 71 O 1.938902 1.516712 24.647332 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002745 7.833775 24.775906 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002279 4.588116 24.779791 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:08:47 -1.81 +inf -535.744927 3 1 iter: 2 12:09:43 -1.41 -2.10 -612.199385 36 1 iter: 3 12:10:38 -1.72 -1.21 -534.965676 35 1 iter: 4 12:11:33 -2.45 -2.46 -534.604367 2 1 iter: 5 12:12:29 -3.01 -2.79 -534.560648 3 1 iter: 6 12:13:24 -3.53 -2.89 -534.535096 3 1 iter: 7 12:14:20 -3.77 -2.94 -534.521408 3 1 iter: 8 12:15:15 -3.53 -3.06 -534.534305 3 1 iter: 9 12:16:10 -3.81 -2.74 -534.521654 3 1 iter: 10 12:17:05 -3.77 -2.93 -534.503643 2 1 iter: 11 12:18:00 -4.22 -3.34 -534.501070 3 1 iter: 12 12:18:56 -4.36 -3.41 -534.502808 3 1 iter: 13 12:19:51 -4.49 -3.43 -534.507529 3 1 iter: 14 12:20:46 -4.99 -3.31 -534.501621 3 1 iter: 15 12:21:41 -5.31 -3.62 -534.503382 2 1 iter: 16 12:22:36 -5.36 -3.47 -534.501089 3 1 iter: 17 12:23:31 -5.30 -3.41 -534.501083 3 1 iter: 18 12:24:27 -5.60 -3.75 -534.499574 2 1 iter: 19 12:25:22 -6.11 -3.82 -534.500685 2 1 iter: 20 12:26:17 -6.33 -4.05 -534.500165 2 1 iter: 21 12:27:12 -6.28 -4.12 -534.500336 2 1 iter: 22 12:28:07 -6.39 -4.20 -534.500686 2 1 iter: 23 12:29:02 -6.38 -4.25 -534.501241 2 1 iter: 24 12:29:57 -6.84 -4.00 -534.500212 2 1 iter: 25 12:30:52 -6.96 -4.40 -534.500663 2 1 iter: 26 12:31:48 -7.01 -4.49 -534.500749 2 1 iter: 27 12:32:43 -7.07 -4.25 -534.500404 2 1 iter: 28 12:33:38 -7.23 -4.65 -534.500637 2 1 iter: 29 12:34:33 -7.63 -4.54 -534.500457 2 1 Converged after 29 iterations. Dipole moment: (-55.144194, -49.555495, -0.371828) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.703256 Potential: -597.833053 External: +0.000000 XC: -398.299622 Entropy (-ST): -1.774827 Local: +24.816376 -------------------------- Free energy: -535.387871 Extrapolated: -534.500457 Dipole-layer corrected work functions: 5.684508, 6.812603 eV Fermi level: -6.24856 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.33668 0.47139 0 335 -6.31158 0.43503 0 336 -6.26600 0.36233 0 337 -6.18853 0.23619 1 334 -6.31908 0.44623 1 335 -6.29368 0.40729 1 336 -6.25612 0.34593 1 337 -6.21081 0.27116 Gap: 0.045 eV Transition (v -> c): (s=0, k=1, 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 0.00000 0.00620 -0.34874 1 O 0.00004 0.01315 0.48472 2 O -0.45823 -0.00468 -0.65608 3 O 0.45816 -0.00464 -0.65613 4 O 0.00045 0.01030 -0.06894 5 O 0.00468 -0.06461 0.21952 6 O -0.04303 -0.00107 -0.02216 7 O 0.04358 -0.00062 -0.01963 8 O 0.01013 -0.79671 0.16864 9 O -0.00879 -0.07481 0.14823 10 O -0.17033 -0.02685 0.12170 11 O 0.17068 -0.02414 0.12462 12 O 0.00226 0.06562 0.80532 13 O 0.14889 0.05397 -0.01232 14 O 0.00015 0.00264 -0.35662 15 O -0.00046 -0.00010 0.52308 16 O -0.45626 0.00500 -0.65826 17 O 0.45625 0.00491 -0.65837 18 O -0.00610 -0.00445 0.07222 19 O 0.00462 0.04801 0.18785 20 O -0.03675 0.00402 -0.03262 21 O 0.03673 0.00324 -0.03206 22 O 0.00639 0.54650 0.18284 23 O 0.00748 0.03949 -0.47432 24 O -0.04902 -0.00446 0.01686 25 O 0.04514 -0.00621 0.01379 26 O -0.00152 -0.08526 0.71961 27 O -0.02252 0.24887 0.36189 28 O 0.06312 0.25169 0.33875 29 O 0.00020 -0.00952 -0.36489 30 O 0.00030 -0.00462 0.47899 31 O -0.45729 -0.00161 -0.66357 32 O 0.45718 -0.00157 -0.66363 33 O -0.00138 0.00696 -0.07196 34 O 0.00520 0.01421 0.57848 35 O -0.01467 -0.00354 -0.05412 36 O 0.01422 -0.00314 -0.05418 37 O 0.00462 0.11915 0.29789 38 O -0.00166 0.00001 0.19567 39 O 0.01333 0.01366 -0.01992 40 O -0.01821 0.01388 -0.02292 41 O -0.15172 -0.27840 0.32433 42 O 0.17008 -0.25695 0.32192 43 O -0.00008 -0.00481 1.42620 44 O 0.00022 0.00340 1.40981 45 O -0.00005 0.00059 1.42242 46 Ru 0.00013 -0.00335 1.63101 47 Ru 0.00024 0.02453 -2.37879 48 Ru -0.00019 -0.06311 0.35582 49 Ru -0.00177 0.00545 -0.39466 50 Ru -0.00189 -0.02738 -0.20137 51 Ru -0.00251 -0.26246 -0.21612 52 Ru 0.00201 -0.35209 -0.06682 53 Ru 0.00534 -0.12738 -0.09455 54 Ru 0.00013 0.00072 1.63346 55 Ru -0.00007 -0.02312 -2.36838 56 Ru 0.00182 0.00801 0.33840 57 Ru -0.00152 0.04623 -0.26288 58 Ru 0.00041 -0.01467 -0.16731 59 Ru -0.00308 0.24666 -0.19626 60 Ti 0.00743 0.34436 0.33324 61 Ru 0.00011 0.00446 1.64267 62 Ru 0.00014 -0.00019 -2.38133 63 Ru -0.00089 0.02325 0.41627 64 Ru -0.00094 -0.05061 -0.26745 65 Ru -0.00362 0.03823 0.33584 66 Ru -0.00358 -0.00309 0.00825 67 Ru 0.00428 0.50609 0.22610 68 O -0.01492 0.11782 -0.36886 69 O -0.01124 0.00457 0.56712 70 O 0.00151 -0.28594 0.06357 71 O -0.12485 0.06786 0.05874 72 Ti -0.00177 1.66913 -2.20290 73 Ti -0.00835 -1.73614 -2.06682 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O TiO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197693 -0.007449 20.166202 ( 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 -0.007650 0.032232 23.356050 ( 0.0000, 0.0000, 0.0000) 9 O 3.200175 0.003170 22.716248 ( 0.0000, 0.0000, 0.0000) 10 O 1.249236 1.551704 21.382813 ( 0.0000, 0.0000, 0.0000) 11 O 5.146373 1.551647 21.379695 ( 0.0000, 0.0000, 0.0000) 12 O -0.000929 -0.035725 25.795191 ( 0.0000, 0.0000, 0.0000) 13 O 4.454509 1.514283 24.663357 ( 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 3.198560 3.113837 20.182323 ( 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 -0.007811 3.058912 23.357665 ( 0.0000, 0.0000, 0.0000) 23 O 3.200909 3.092803 22.610161 ( 0.0000, 0.0000, 0.0000) 24 O 1.237137 4.671604 21.427882 ( 0.0000, 0.0000, 0.0000) 25 O 5.158791 4.672544 21.426130 ( 0.0000, 0.0000, 0.0000) 26 O 0.000041 3.131133 25.792495 ( 0.0000, 0.0000, 0.0000) 27 O 4.488596 4.697809 24.630691 ( 0.0000, 0.0000, 0.0000) 28 O 1.899715 4.696896 24.623791 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197361 6.215225 20.176923 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002931 6.227843 23.494567 ( 0.0000, 0.0000, 0.0000) 38 O 3.197983 6.218339 22.728452 ( 0.0000, 0.0000, 0.0000) 39 O 1.240064 7.762129 21.427549 ( 0.0000, 0.0000, 0.0000) 40 O 5.155976 7.761477 21.425809 ( 0.0000, 0.0000, 0.0000) 41 O 4.456352 7.762582 24.628297 ( 0.0000, 0.0000, 0.0000) 42 O 1.932076 7.764559 24.623834 ( 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 -0.000127 -0.004380 21.395502 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198317 1.550638 21.449071 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193643 0.060563 24.864315 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004647 1.533580 24.612641 ( 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 -0.000358 3.108082 21.400235 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198266 4.659044 21.462153 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194238 3.120151 24.931760 ( 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 0.000369 6.217373 21.441067 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198369 7.774357 21.458830 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193435 6.185250 24.792660 ( 0.0000, 0.0000, 0.0000) 68 O 3.183252 6.203029 26.504854 ( 0.0000, 0.0000, 0.0000) 69 O 3.193042 3.118501 26.568069 ( 0.0000, 0.0000, 0.0000) 70 O 3.193814 -0.025484 26.551977 ( 0.0000, 0.0000, 0.0000) 71 O 1.933649 1.512735 24.648069 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002752 7.861752 24.747318 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002380 4.559374 24.752778 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:36:38 -1.82 +inf -535.104515 4 1 iter: 2 12:37:33 -2.04 -2.41 -551.703517 37 1 iter: 3 12:38:29 -2.34 -1.54 -535.058899 4 1 iter: 4 12:39:24 -2.87 -2.34 -534.811354 4 1 iter: 5 12:40:20 -3.53 -2.90 -534.803740 3 1 iter: 6 12:41:15 -4.01 -2.80 -534.776564 3 1 iter: 7 12:42:10 -4.37 -2.86 -534.765935 2 1 iter: 8 12:43:05 -4.28 -2.96 -534.766245 2 1 iter: 9 12:44:00 -4.12 -3.15 -534.759892 3 1 iter: 10 12:44:56 -4.14 -3.31 -534.771529 3 1 iter: 11 12:45:50 -4.65 -3.12 -534.764463 3 1 iter: 12 12:46:46 -4.77 -3.23 -534.759178 2 1 iter: 13 12:47:41 -4.98 -3.72 -534.757475 2 1 iter: 14 12:48:36 -5.52 -3.76 -534.758395 2 1 iter: 15 12:49:31 -5.56 -3.83 -534.757424 2 1 iter: 16 12:50:26 -5.72 -3.80 -534.758775 2 1 iter: 17 12:51:21 -6.07 -3.93 -534.757630 2 1 iter: 18 12:52:16 -5.97 -4.02 -534.759369 2 1 iter: 19 12:53:12 -6.21 -3.92 -534.757914 2 1 iter: 20 12:54:07 -6.54 -4.33 -534.758522 2 1 iter: 21 12:55:02 -6.83 -4.22 -534.758533 2 1 iter: 22 12:55:57 -7.15 -4.47 -534.758409 2 1 iter: 23 12:56:53 -7.29 -4.48 -534.758184 2 1 iter: 24 12:57:48 -7.50 -4.70 -534.758449 2 1 Converged after 24 iterations. Dipole moment: (-55.150026, -48.185020, -0.387558) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.806110 Potential: -600.545829 External: +0.000000 XC: -398.960038 Entropy (-ST): -1.771659 Local: +24.827138 -------------------------- Free energy: -535.644279 Extrapolated: -534.758449 Dipole-layer corrected work functions: 5.684240, 6.860057 eV Fermi level: -6.27215 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.37515 0.49129 0 335 -6.33273 0.43133 0 336 -6.28094 0.34797 0 337 -6.21518 0.24087 1 334 -6.33993 0.44217 1 335 -6.31217 0.39916 1 336 -6.27984 0.34615 1 337 -6.23711 0.27552 Gap: 0.043 eV Transition (v -> c): (s=0, k=1, 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 -0.00002 0.00697 -0.34397 1 O 0.00002 0.01333 0.48740 2 O -0.45778 -0.00499 -0.65521 3 O 0.45776 -0.00494 -0.65526 4 O 0.00014 0.00736 -0.06399 5 O 0.00467 -0.06901 0.19811 6 O -0.04739 -0.00017 -0.01980 7 O 0.04792 0.00020 -0.01735 8 O 0.03075 -0.69671 -0.02819 9 O -0.00996 -0.06643 0.16438 10 O -0.18636 -0.03093 0.12450 11 O 0.18603 -0.02763 0.12822 12 O 0.00090 0.35980 0.99011 13 O 0.03879 0.18196 -0.00585 14 O 0.00014 0.00124 -0.35193 15 O -0.00041 0.00063 0.52796 16 O -0.45515 0.00572 -0.65746 17 O 0.45515 0.00563 -0.65756 18 O -0.00626 -0.00870 0.03081 19 O 0.00467 0.05121 0.17637 20 O -0.03800 0.00345 -0.03139 21 O 0.03796 0.00270 -0.03094 22 O 0.00619 0.47519 -0.02397 23 O -0.00154 0.02631 -0.28597 24 O -0.04779 -0.00280 0.01581 25 O 0.04318 -0.00394 0.01232 26 O -0.00072 -0.32789 0.92367 27 O -0.24445 0.15093 0.34991 28 O 0.24543 0.16734 0.34072 29 O 0.00022 -0.00896 -0.35674 30 O 0.00028 -0.00502 0.48052 31 O -0.45622 -0.00199 -0.66308 32 O 0.45612 -0.00196 -0.66312 33 O -0.00190 0.01267 -0.07316 34 O 0.00511 0.01422 0.60807 35 O -0.01316 -0.00408 -0.05541 36 O 0.01271 -0.00362 -0.05547 37 O 0.00667 0.11341 0.08201 38 O -0.00135 -0.00856 0.19059 39 O 0.02609 0.01194 -0.02785 40 O -0.03127 0.01200 -0.03048 41 O -0.28861 -0.27695 0.33198 42 O 0.30131 -0.26754 0.34617 43 O -0.00009 -0.00505 1.42793 44 O 0.00024 0.00365 1.40964 45 O -0.00006 0.00069 1.42452 46 Ru 0.00013 -0.00342 1.62829 47 Ru 0.00018 0.02656 -2.38023 48 Ru -0.00009 -0.06587 0.33921 49 Ru -0.00174 0.00748 -0.39426 50 Ru -0.00133 -0.00699 -0.19992 51 Ru -0.00251 -0.28949 -0.24815 52 Ru 0.00333 -0.57843 -0.07214 53 Ru 0.00864 -0.09350 0.14833 54 Ru 0.00012 0.00061 1.63044 55 Ru -0.00010 -0.02645 -2.37033 56 Ru 0.00165 0.00858 0.33603 57 Ru -0.00149 0.04654 -0.26745 58 Ru 0.00073 -0.03523 -0.17018 59 Ru -0.00251 0.27805 -0.23722 60 Ti 0.00690 0.38401 0.16894 61 Ru 0.00011 0.00460 1.63671 62 Ru 0.00016 0.00078 -2.38605 63 Ru -0.00084 0.02496 0.40332 64 Ru -0.00092 -0.05203 -0.27393 65 Ru -0.00369 0.04470 0.43556 66 Ru -0.00332 -0.01072 0.01643 67 Ru 0.00699 0.62439 0.31753 68 O -0.00921 0.11497 -0.38029 69 O -0.01444 -0.00213 0.62613 70 O 0.00185 -0.28117 0.05479 71 O -0.02851 0.16612 0.04816 72 Ti -0.00074 1.39740 -2.12739 73 Ti -0.00413 -1.48463 -1.98526 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O TiO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197702 -0.007274 20.165035 ( 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 -0.007313 0.022584 23.360558 ( 0.0000, 0.0000, 0.0000) 9 O 3.200061 0.002049 22.717647 ( 0.0000, 0.0000, 0.0000) 10 O 1.247517 1.551265 21.384542 ( 0.0000, 0.0000, 0.0000) 11 O 5.148084 1.551244 21.381461 ( 0.0000, 0.0000, 0.0000) 12 O -0.000920 -0.038224 25.803118 ( 0.0000, 0.0000, 0.0000) 13 O 4.459208 1.511156 24.663493 ( 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 3.198473 3.113762 20.183503 ( 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 -0.007871 3.065490 23.362394 ( 0.0000, 0.0000, 0.0000) 23 O 3.200896 3.092883 22.595740 ( 0.0000, 0.0000, 0.0000) 24 O 1.236317 4.671553 21.428203 ( 0.0000, 0.0000, 0.0000) 25 O 5.159571 4.672463 21.426395 ( 0.0000, 0.0000, 0.0000) 26 O 0.000029 3.133562 25.799700 ( 0.0000, 0.0000, 0.0000) 27 O 4.494993 4.705233 24.636540 ( 0.0000, 0.0000, 0.0000) 28 O 1.893172 4.704437 24.629594 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197344 6.215206 20.175542 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002783 6.230070 23.503901 ( 0.0000, 0.0000, 0.0000) 38 O 3.197964 6.218641 22.730119 ( 0.0000, 0.0000, 0.0000) 39 O 1.240133 7.762453 21.427459 ( 0.0000, 0.0000, 0.0000) 40 O 5.155830 7.761814 21.425671 ( 0.0000, 0.0000, 0.0000) 41 O 4.459160 7.758445 24.632937 ( 0.0000, 0.0000, 0.0000) 42 O 1.929513 7.760512 24.628829 ( 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 -0.000150 -0.005605 21.391105 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198295 1.548725 21.447982 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193659 0.065363 24.864656 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004586 1.530997 24.613051 ( 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 -0.000371 3.108674 21.396684 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198204 4.661000 21.461398 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194327 3.124446 24.942642 ( 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 0.000319 6.217830 21.443003 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198301 7.774197 21.459209 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193510 6.185266 24.793162 ( 0.0000, 0.0000, 0.0000) 68 O 3.183085 6.204808 26.503302 ( 0.0000, 0.0000, 0.0000) 69 O 3.192983 3.118515 26.575253 ( 0.0000, 0.0000, 0.0000) 70 O 3.193783 -0.029696 26.551945 ( 0.0000, 0.0000, 0.0000) 71 O 1.928942 1.509247 24.648730 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002739 7.889093 24.718121 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002426 4.530932 24.725343 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:59:53 -1.84 +inf -535.118811 4 1 iter: 2 13:00:49 -2.59 -2.74 -535.588959 4 1 iter: 3 13:01:44 -2.85 -2.15 -536.275888 3 1 iter: 4 13:02:39 -3.32 -2.07 -535.038961 3 1 iter: 5 13:03:34 -3.83 -2.94 -535.004681 3 1 iter: 6 13:04:29 -3.92 -3.16 -534.998073 3 1 iter: 7 13:05:24 -4.32 -2.93 -534.991928 3 1 iter: 8 13:06:20 -4.67 -3.11 -535.004249 3 1 iter: 9 13:07:15 -4.55 -3.19 -534.995148 3 1 iter: 10 13:08:10 -4.29 -3.17 -535.000505 2 1 iter: 11 13:09:05 -4.49 -3.27 -534.997153 2 1 iter: 12 13:10:01 -4.91 -3.44 -534.992165 2 1 iter: 13 13:10:56 -5.11 -3.52 -534.995662 3 1 iter: 14 13:11:51 -5.57 -3.43 -534.995308 3 1 iter: 15 13:12:46 -5.62 -3.73 -534.992393 3 1 iter: 16 13:13:41 -6.17 -3.88 -534.993482 2 1 iter: 17 13:14:36 -6.02 -3.97 -534.992668 2 1 iter: 18 13:15:31 -5.87 -4.01 -534.992644 2 1 iter: 19 13:16:26 -6.20 -4.12 -534.994098 2 1 iter: 20 13:17:22 -6.26 -3.86 -534.993770 2 1 iter: 21 13:18:17 -6.69 -4.22 -534.992911 2 1 iter: 22 13:19:13 -6.90 -4.45 -534.993168 2 1 iter: 23 13:20:08 -6.90 -4.57 -534.993208 2 1 iter: 24 13:21:03 -7.20 -4.58 -534.993047 2 1 iter: 25 13:21:58 -7.45 -4.86 -534.993220 2 1 Converged after 25 iterations. Dipole moment: (-55.176864, -46.938469, -0.404642) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +443.273956 Potential: -602.724691 External: +0.000000 XC: -399.497174 Entropy (-ST): -1.768411 Local: +24.838894 -------------------------- Free energy: -535.877425 Extrapolated: -534.993220 Dipole-layer corrected work functions: 5.683589, 6.911238 eV Fermi level: -6.29741 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.41481 0.50924 0 335 -6.35513 0.42695 0 336 -6.29857 0.33527 0 337 -6.24366 0.24585 1 334 -6.36246 0.43808 1 335 -6.33335 0.39259 1 336 -6.30537 0.34659 1 337 -6.26507 0.27989 Gap: 0.033 eV Transition (v -> c): (s=0, k=0, n=336, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=337, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00003 0.00822 -0.33906 1 O 0.00000 0.01333 0.49016 2 O -0.45742 -0.00527 -0.65378 3 O 0.45742 -0.00522 -0.65383 4 O -0.00010 0.00493 -0.05837 5 O 0.00454 -0.07211 0.17288 6 O -0.05143 0.00055 -0.01732 7 O 0.05193 0.00086 -0.01499 8 O 0.03555 -0.58975 -0.20494 9 O -0.01006 -0.05637 0.17092 10 O -0.19286 -0.03397 0.11931 11 O 0.19159 -0.03167 0.12321 12 O -0.00259 0.54952 1.10230 13 O -0.06165 0.26344 -0.00337 14 O 0.00015 -0.00085 -0.34701 15 O -0.00036 0.00128 0.53329 16 O -0.45425 0.00621 -0.65597 17 O 0.45425 0.00612 -0.65606 18 O -0.00624 -0.01177 -0.01026 19 O 0.00476 0.05273 0.16255 20 O -0.03911 0.00286 -0.02980 21 O 0.03907 0.00213 -0.02946 22 O 0.01269 0.36933 -0.21107 23 O -0.01645 0.02817 -0.10533 24 O -0.04665 -0.00061 0.01424 25 O 0.04134 -0.00119 0.01033 26 O -0.00053 -0.52296 1.02950 27 O -0.40508 0.06246 0.33445 28 O 0.39862 0.05208 0.30972 29 O 0.00024 -0.00822 -0.34868 30 O 0.00026 -0.00524 0.48285 31 O -0.45542 -0.00217 -0.66185 32 O 0.45533 -0.00214 -0.66188 33 O -0.00232 0.01722 -0.07672 34 O 0.00500 0.01443 0.63669 35 O -0.01149 -0.00450 -0.05626 36 O 0.01105 -0.00398 -0.05632 37 O -0.00536 0.10903 -0.05916 38 O -0.00111 -0.01641 0.17592 39 O 0.03728 0.01103 -0.03526 40 O -0.04254 0.01118 -0.03738 41 O -0.38059 -0.24272 0.32140 42 O 0.39701 -0.23757 0.33637 43 O -0.00009 -0.00529 1.42898 44 O 0.00025 0.00366 1.40879 45 O -0.00006 0.00104 1.42591 46 Ru 0.00013 -0.00322 1.62791 47 Ru 0.00013 0.02874 -2.37870 48 Ru -0.00002 -0.06817 0.32256 49 Ru -0.00172 0.00988 -0.39603 50 Ru -0.00036 0.00876 -0.21369 51 Ru -0.00278 -0.29828 -0.26638 52 Ru 0.00300 -0.74778 -0.07759 53 Ru 0.01014 -0.06849 0.38962 54 Ru 0.00012 0.00025 1.62971 55 Ru -0.00013 -0.03000 -2.36930 56 Ru 0.00145 0.00893 0.33274 57 Ru -0.00146 0.05050 -0.26973 58 Ru 0.00113 -0.04888 -0.18688 59 Ru -0.00218 0.28660 -0.26603 60 Ti -0.00006 0.43593 0.08426 61 Ru 0.00010 0.00470 1.63339 62 Ru 0.00015 0.00184 -2.38770 63 Ru -0.00081 0.02662 0.38947 64 Ru -0.00088 -0.05757 -0.27781 65 Ru -0.00354 0.04973 0.50781 66 Ru -0.00329 -0.01653 0.02139 67 Ru 0.00741 0.70748 0.38491 68 O -0.00349 0.11065 -0.35246 69 O -0.00242 -0.01815 0.62946 70 O 0.00218 -0.26030 0.05243 71 O 0.05596 0.24094 0.03799 72 Ti -0.00289 1.13643 -2.20123 73 Ti -0.00414 -1.17058 -1.96783 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O TiO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197709 -0.007119 20.163897 ( 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 -0.006930 0.014023 23.363475 ( 0.0000, 0.0000, 0.0000) 9 O 3.199948 0.001007 22.719097 ( 0.0000, 0.0000, 0.0000) 10 O 1.245744 1.550781 21.386242 ( 0.0000, 0.0000, 0.0000) 11 O 5.149837 1.550783 21.383195 ( 0.0000, 0.0000, 0.0000) 12 O -0.000951 -0.039284 25.811922 ( 0.0000, 0.0000, 0.0000) 13 O 4.463050 1.508512 24.663644 ( 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 3.198387 3.113660 20.184290 ( 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 -0.007855 3.070984 23.365446 ( 0.0000, 0.0000, 0.0000) 23 O 3.200672 3.093004 22.582471 ( 0.0000, 0.0000, 0.0000) 24 O 1.235481 4.671531 21.428522 ( 0.0000, 0.0000, 0.0000) 25 O 5.160361 4.672416 21.426649 ( 0.0000, 0.0000, 0.0000) 26 O 0.000018 3.134450 25.807676 ( 0.0000, 0.0000, 0.0000) 27 O 4.500297 4.712071 24.642366 ( 0.0000, 0.0000, 0.0000) 28 O 1.887602 4.710991 24.635151 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197323 6.215225 20.174068 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002792 6.232349 23.512399 ( 0.0000, 0.0000, 0.0000) 38 O 3.197947 6.218879 22.731612 ( 0.0000, 0.0000, 0.0000) 39 O 1.240309 7.762780 21.427298 ( 0.0000, 0.0000, 0.0000) 40 O 5.155577 7.762157 21.425468 ( 0.0000, 0.0000, 0.0000) 41 O 4.461425 7.754701 24.637549 ( 0.0000, 0.0000, 0.0000) 42 O 1.927578 7.756817 24.633835 ( 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 -0.000162 -0.006733 21.386361 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198270 1.546777 21.446781 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193669 0.068938 24.864930 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004513 1.528498 24.616091 ( 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 -0.000382 3.109179 21.392789 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198143 4.662980 21.460423 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194325 3.129440 24.953350 ( 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 0.000270 6.218348 21.445583 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198230 7.773980 21.459648 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193589 6.185891 24.794344 ( 0.0000, 0.0000, 0.0000) 68 O 3.182973 6.206604 26.502161 ( 0.0000, 0.0000, 0.0000) 69 O 3.193106 3.118321 26.582524 ( 0.0000, 0.0000, 0.0000) 70 O 3.193752 -0.033755 26.551931 ( 0.0000, 0.0000, 0.0000) 71 O 1.924878 1.506192 24.649299 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002751 7.914739 24.687424 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002474 4.504876 24.697654 ( 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 13:24:04 -1.86 +inf -535.330516 4 1 iter: 2 13:25:00 -2.54 -2.56 -537.886828 3 1 iter: 3 13:25:55 -2.76 -1.91 -535.645688 3 1 iter: 4 13:26:51 -3.33 -2.21 -535.257874 4 1 iter: 5 13:27:46 -3.95 -2.85 -535.232130 3 1 iter: 6 13:28:41 -4.15 -2.95 -535.209327 2 1 iter: 7 13:29:37 -4.43 -3.05 -535.205687 3 1 iter: 8 13:30:32 -4.37 -3.12 -535.206420 2 1 iter: 9 13:31:27 -4.77 -3.13 -535.205962 3 1 iter: 10 13:32:23 -4.46 -3.27 -535.205312 2 1 iter: 11 13:33:18 -4.44 -3.48 -535.206355 3 1 iter: 12 13:34:13 -4.91 -3.40 -535.205113 2 1 iter: 13 13:35:08 -4.95 -3.06 -535.203432 2 1 iter: 14 13:36:04 -5.26 -3.78 -535.205298 2 1 iter: 15 13:36:59 -5.54 -3.68 -535.202459 3 1 iter: 16 13:37:54 -5.88 -3.83 -535.202872 2 1 iter: 17 13:38:50 -5.98 -3.98 -535.203234 2 1 iter: 18 13:39:45 -5.96 -4.02 -535.203145 2 1 iter: 19 13:40:40 -6.00 -4.11 -535.202704 2 1 iter: 20 13:41:35 -6.13 -4.06 -535.204339 2 1 iter: 21 13:42:30 -6.69 -4.03 -535.203341 2 1 iter: 22 13:43:25 -6.69 -4.29 -535.203385 2 1 iter: 23 13:44:21 -6.81 -4.40 -535.203465 2 1 iter: 24 13:45:16 -6.97 -4.45 -535.203557 2 1 iter: 25 13:46:11 -7.16 -4.46 -535.203133 2 1 iter: 26 13:47:07 -7.36 -4.49 -535.203504 2 1 iter: 27 13:48:02 -7.22 -4.52 -535.203396 2 1 iter: 28 13:48:57 -7.60 -4.57 -535.203247 2 1 Converged after 28 iterations. Dipole moment: (-55.198952, -45.818036, -0.421431) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +445.450016 Potential: -604.667021 External: +0.000000 XC: -399.954576 Entropy (-ST): -1.765262 Local: +24.850965 -------------------------- Free energy: -536.085878 Extrapolated: -535.203247 Dipole-layer corrected work functions: 5.684497, 6.963081 eV Fermi level: -6.32379 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.44823 0.51755 0 335 -6.37793 0.42143 0 336 -6.31899 0.32534 0 337 -6.27346 0.25118 1 334 -6.38628 0.43423 1 335 -6.35663 0.38757 1 336 -6.33190 0.34684 1 337 -6.29387 0.28384 No gap Forces in eV/Ang: 0 O -0.00003 0.00943 -0.33631 1 O -0.00000 0.01301 0.49152 2 O -0.45731 -0.00552 -0.65437 3 O 0.45732 -0.00548 -0.65442 4 O -0.00028 0.00280 -0.05190 5 O 0.00443 -0.07515 0.14507 6 O -0.05473 0.00107 -0.01699 7 O 0.05519 0.00133 -0.01478 8 O 0.02026 -0.46976 -0.40854 9 O -0.00946 -0.04784 0.17313 10 O -0.19588 -0.03902 0.11094 11 O 0.19277 -0.03684 0.11546 12 O -0.00291 0.63676 1.13808 13 O -0.13988 0.31283 -0.00007 14 O 0.00015 -0.00309 -0.34438 15 O -0.00032 0.00190 0.53699 16 O -0.45369 0.00653 -0.65645 17 O 0.45369 0.00646 -0.65653 18 O -0.00612 -0.01430 -0.05388 19 O 0.00484 0.05404 0.14684 20 O -0.03979 0.00233 -0.03021 21 O 0.03975 0.00161 -0.03000 22 O 0.01723 0.22298 -0.38935 23 O -0.01835 0.04327 0.03000 24 O -0.04495 0.00375 0.01337 25 O 0.03874 0.00338 0.00899 26 O -0.00089 -0.64096 1.04363 27 O -0.50269 0.04125 0.34840 28 O 0.50464 0.01751 0.31454 29 O 0.00025 -0.00723 -0.34361 30 O 0.00027 -0.00523 0.48398 31 O -0.45496 -0.00222 -0.66255 32 O 0.45489 -0.00219 -0.66256 33 O -0.00256 0.02143 -0.08136 34 O 0.00493 0.01491 0.65970 35 O -0.00976 -0.00478 -0.05901 36 O 0.00935 -0.00421 -0.05909 37 O -0.01090 0.07551 -0.19051 38 O -0.00100 -0.02453 0.15992 39 O 0.04741 0.00955 -0.04155 40 O -0.05262 0.00994 -0.04324 41 O -0.46307 -0.20316 0.29450 42 O 0.47397 -0.19775 0.29155 43 O -0.00009 -0.00559 1.42860 44 O 0.00025 0.00359 1.40659 45 O -0.00005 0.00152 1.42588 46 Ru 0.00012 -0.00281 1.62372 47 Ru 0.00009 0.03097 -2.38700 48 Ru 0.00001 -0.06974 0.30269 49 Ru -0.00169 0.01243 -0.40283 50 Ru 0.00026 0.02956 -0.22611 51 Ru -0.00316 -0.29248 -0.27387 52 Ru 0.00204 -0.87796 -0.07218 53 Ru 0.00961 -0.04756 0.61907 54 Ru 0.00012 -0.00025 1.62511 55 Ru -0.00014 -0.03353 -2.37804 56 Ru 0.00127 0.00906 0.32497 57 Ru -0.00144 0.05711 -0.27279 58 Ru 0.00164 -0.06626 -0.19764 59 Ru -0.00208 0.28225 -0.28638 60 Ti -0.00091 0.46870 -0.00280 61 Ru 0.00011 0.00474 1.62693 62 Ru 0.00012 0.00284 -2.39863 63 Ru -0.00083 0.02818 0.37172 64 Ru -0.00086 -0.06613 -0.28198 65 Ru -0.00356 0.05284 0.54176 66 Ru -0.00305 -0.02179 0.02472 67 Ru 0.00640 0.76947 0.44666 68 O 0.00116 0.10833 -0.31535 69 O 0.01094 -0.03300 0.62803 70 O -0.00080 -0.23445 0.04720 71 O 0.14189 0.30328 0.04030 72 Ti 0.00097 0.79976 -2.05453 73 Ti -0.00344 -0.83719 -1.90097 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.197714 -0.006972 20.162723 ( 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 -0.006757 0.006068 23.364120 ( 0.0000, 0.0000, 0.0000) 9 O 3.199834 -0.000049 22.720735 ( 0.0000, 0.0000, 0.0000) 10 O 1.243739 1.550173 21.388015 ( 0.0000, 0.0000, 0.0000) 11 O 5.151793 1.550201 21.385013 ( 0.0000, 0.0000, 0.0000) 12 O -0.000982 -0.039785 25.821818 ( 0.0000, 0.0000, 0.0000) 13 O 4.466323 1.506122 24.663829 ( 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 3.198295 3.113522 20.184619 ( 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 3.075175 23.366664 ( 0.0000, 0.0000, 0.0000) 23 O 3.200399 3.093394 22.569397 ( 0.0000, 0.0000, 0.0000) 24 O 1.234573 4.671570 21.428867 ( 0.0000, 0.0000, 0.0000) 25 O 5.161205 4.672430 21.426917 ( 0.0000, 0.0000, 0.0000) 26 O -0.000001 3.134302 25.816315 ( 0.0000, 0.0000, 0.0000) 27 O 4.505073 4.719493 24.649060 ( 0.0000, 0.0000, 0.0000) 28 O 1.882665 4.717894 24.641405 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197297 6.215299 20.172374 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002875 6.234398 23.520247 ( 0.0000, 0.0000, 0.0000) 38 O 3.197928 6.219032 22.733098 ( 0.0000, 0.0000, 0.0000) 39 O 1.240623 7.763121 21.427040 ( 0.0000, 0.0000, 0.0000) 40 O 5.155176 7.762518 21.425167 ( 0.0000, 0.0000, 0.0000) 41 O 4.462910 7.751133 24.642298 ( 0.0000, 0.0000, 0.0000) 42 O 1.926394 7.753329 24.638754 ( 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 -0.000169 -0.007697 21.380957 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198237 1.544681 21.445334 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193667 0.071133 24.865238 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004448 1.525921 24.622239 ( 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 -0.000389 3.109498 21.388353 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198077 4.665114 21.459058 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194317 3.135419 24.964125 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000214 6.218961 21.448831 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198154 7.773686 21.460159 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193660 6.187542 24.796555 ( 0.0000, 0.0000, 0.0000) 68 O 3.182899 6.208591 26.501251 ( 0.0000, 0.0000, 0.0000) 69 O 3.193440 3.117902 26.590583 ( 0.0000, 0.0000, 0.0000) 70 O 3.193671 -0.037914 26.551933 ( 0.0000, 0.0000, 0.0000) 71 O 1.921499 1.503596 24.650006 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002702 7.939018 24.655635 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002518 4.480033 24.667916 ( 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 13:51:03 -1.82 +inf -535.844225 3 1 iter: 2 13:51:58 -1.84 -2.30 -567.126265 35 1 iter: 3 13:52:53 -2.14 -1.44 -535.552127 35 1 iter: 4 13:53:48 -2.66 -2.56 -535.465349 3 1 iter: 5 13:54:43 -3.50 -2.75 -535.402487 3 1 iter: 6 13:55:38 -3.99 -2.95 -535.397875 3 1 iter: 7 13:56:33 -4.26 -2.92 -535.389508 3 1 iter: 8 13:57:29 -4.27 -3.05 -535.396023 3 1 iter: 9 13:58:24 -4.43 -3.18 -535.387114 3 1 iter: 10 13:59:19 -4.48 -3.36 -535.387924 3 1 iter: 11 14:00:14 -4.66 -3.50 -535.395717 3 1 iter: 12 14:01:09 -4.83 -3.19 -535.387523 3 1 iter: 13 14:02:04 -5.09 -3.62 -535.384830 3 1 iter: 14 14:03:00 -5.38 -3.58 -535.387982 3 1 iter: 15 14:03:55 -5.84 -3.87 -535.386583 2 1 iter: 16 14:04:50 -6.11 -3.90 -535.387090 2 1 iter: 17 14:05:45 -6.08 -4.02 -535.387996 2 1 iter: 18 14:06:40 -6.18 -3.83 -535.386542 2 1 iter: 19 14:07:35 -6.22 -3.93 -535.387474 2 1 iter: 20 14:08:30 -6.23 -4.15 -535.387293 2 1 iter: 21 14:09:25 -6.38 -4.32 -535.386826 2 1 iter: 22 14:10:20 -6.53 -4.30 -535.387596 2 1 iter: 23 14:11:16 -6.83 -4.41 -535.387400 2 1 iter: 24 14:12:11 -7.12 -4.44 -535.387164 2 1 iter: 25 14:13:06 -7.07 -4.39 -535.387751 2 1 iter: 26 14:14:01 -7.15 -4.32 -535.387311 2 1 iter: 27 14:14:56 -7.55 -4.80 -535.387326 2 1 Converged after 27 iterations. Dipole moment: (-55.209789, -44.688948, -0.438707) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +447.520075 Potential: -606.511076 External: +0.000000 XC: -400.369816 Entropy (-ST): -1.761501 Local: +24.854241 -------------------------- Free energy: -536.268076 Extrapolated: -535.387326 Dipole-layer corrected work functions: 5.683418, 7.014417 eV Fermi level: -6.34892 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.46921 0.51270 0 335 -6.39985 0.41643 0 336 -6.33914 0.31705 0 337 -6.30220 0.25686 1 334 -6.40939 0.43116 1 335 -6.37971 0.38426 1 336 -6.35764 0.34786 1 337 -6.32111 0.28729 No gap Forces in eV/Ang: 0 O -0.00003 0.01004 -0.33110 1 O -0.00001 0.01239 0.49343 2 O -0.45600 -0.00575 -0.65310 3 O 0.45602 -0.00572 -0.65315 4 O -0.00054 -0.00233 -0.04160 5 O 0.00444 -0.07723 0.09789 6 O -0.05755 0.00147 -0.01433 7 O 0.05797 0.00167 -0.01225 8 O 0.00579 -0.20194 -0.66401 9 O -0.00841 -0.03719 0.16275 10 O -0.18378 -0.04230 0.08876 11 O 0.17885 -0.03988 0.09213 12 O -0.00399 0.69755 1.07126 13 O -0.22477 0.35986 0.00931 14 O 0.00016 -0.00438 -0.33928 15 O -0.00026 0.00264 0.54170 16 O -0.45205 0.00679 -0.65501 17 O 0.45204 0.00673 -0.65509 18 O -0.00564 -0.01547 -0.08959 19 O 0.00487 0.05537 0.11674 20 O -0.04062 0.00178 -0.02830 21 O 0.04057 0.00107 -0.02819 22 O 0.02227 -0.02639 -0.61821 23 O -0.00829 0.03358 0.21669 24 O -0.04387 0.00866 0.01434 25 O 0.03678 0.00839 0.00959 26 O -0.00141 -0.71400 0.99962 27 O -0.61046 -0.04311 0.29534 28 O 0.62802 -0.05318 0.28707 29 O 0.00024 -0.00625 -0.33677 30 O 0.00027 -0.00522 0.48597 31 O -0.45350 -0.00221 -0.66134 32 O 0.45344 -0.00219 -0.66134 33 O -0.00241 0.02681 -0.08132 34 O 0.00486 0.01598 0.68598 35 O -0.00785 -0.00496 -0.05912 36 O 0.00747 -0.00434 -0.05923 37 O -0.01373 0.05099 -0.30422 38 O -0.00080 -0.03321 0.13749 39 O 0.05250 0.00494 -0.04328 40 O -0.05750 0.00545 -0.04468 41 O -0.53537 -0.14860 0.25017 42 O 0.52822 -0.13341 0.21875 43 O -0.00008 -0.00609 1.43298 44 O 0.00024 0.00359 1.40896 45 O -0.00004 0.00218 1.43064 46 Ru 0.00012 -0.00236 1.62229 47 Ru 0.00006 0.03321 -2.38319 48 Ru 0.00005 -0.07135 0.28559 49 Ru -0.00167 0.01525 -0.40998 50 Ru 0.00003 0.04783 -0.23684 51 Ru -0.00348 -0.28885 -0.27193 52 Ru 0.00239 -0.96725 -0.06608 53 Ru 0.00978 -0.03344 0.84883 54 Ru 0.00012 -0.00073 1.62344 55 Ru -0.00016 -0.03683 -2.37487 56 Ru 0.00108 0.00903 0.32012 57 Ru -0.00142 0.06622 -0.27142 58 Ru 0.00197 -0.08696 -0.20860 59 Ru -0.00202 0.28167 -0.29469 60 Ti -0.00097 0.47419 -0.08788 61 Ru 0.00011 0.00472 1.62379 62 Ru 0.00010 0.00359 -2.39756 63 Ru -0.00087 0.03049 0.35551 64 Ru -0.00086 -0.07815 -0.28157 65 Ru -0.00380 0.05609 0.55565 66 Ru -0.00267 -0.02497 0.02967 67 Ru 0.00570 0.80797 0.48386 68 O 0.00544 0.10539 -0.24519 69 O 0.01005 -0.02167 0.62797 70 O -0.00505 -0.19560 0.04003 71 O 0.24103 0.37045 0.05663 72 Ti 0.00096 0.49872 -1.68014 73 Ti -0.00692 -0.50356 -1.57489 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197717 -0.006881 20.161504 ( 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 -0.006794 0.000685 23.360799 ( 0.0000, 0.0000, 0.0000) 9 O 3.199715 -0.001145 22.722590 ( 0.0000, 0.0000, 0.0000) 10 O 1.241482 1.549407 21.389777 ( 0.0000, 0.0000, 0.0000) 11 O 5.153967 1.549470 21.386808 ( 0.0000, 0.0000, 0.0000) 12 O -0.001028 -0.039351 25.832639 ( 0.0000, 0.0000, 0.0000) 13 O 4.468684 1.504342 24.664154 ( 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 3.198193 3.113348 20.184488 ( 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 -0.007584 3.076415 23.364469 ( 0.0000, 0.0000, 0.0000) 23 O 3.200254 3.093734 22.557407 ( 0.0000, 0.0000, 0.0000) 24 O 1.233518 4.671694 21.429291 ( 0.0000, 0.0000, 0.0000) 25 O 5.162170 4.672526 21.427245 ( 0.0000, 0.0000, 0.0000) 26 O -0.000032 3.132952 25.826000 ( 0.0000, 0.0000, 0.0000) 27 O 4.508501 4.726618 24.656076 ( 0.0000, 0.0000, 0.0000) 28 O 1.879333 4.724651 24.648320 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197268 6.215480 20.170403 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003013 6.236420 23.527442 ( 0.0000, 0.0000, 0.0000) 38 O 3.197909 6.219050 22.734664 ( 0.0000, 0.0000, 0.0000) 39 O 1.241072 7.763437 21.426696 ( 0.0000, 0.0000, 0.0000) 40 O 5.154630 7.762859 21.424777 ( 0.0000, 0.0000, 0.0000) 41 O 4.463116 7.747765 24.647269 ( 0.0000, 0.0000, 0.0000) 42 O 1.926255 7.750242 24.643447 ( 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 -0.000183 -0.008480 21.374537 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198192 1.542027 21.443436 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193675 0.071401 24.865521 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004368 1.523083 24.632705 ( 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 -0.000391 3.109469 21.383044 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198000 4.667827 21.457102 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194315 3.142644 24.975037 ( 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 0.000144 6.219750 21.453157 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198072 7.773313 21.460811 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193732 6.190890 24.800057 ( 0.0000, 0.0000, 0.0000) 68 O 3.182863 6.210920 26.500792 ( 0.0000, 0.0000, 0.0000) 69 O 3.193793 3.117621 26.600331 ( 0.0000, 0.0000, 0.0000) 70 O 3.193510 -0.042260 26.551969 ( 0.0000, 0.0000, 0.0000) 71 O 1.919287 1.501965 24.651157 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002647 7.963307 24.623854 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002634 4.455552 24.637765 ( 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 14:17:02 -1.79 +inf -535.633694 3 1 iter: 2 14:17:57 -2.47 -2.62 -538.756947 3 1 iter: 3 14:18:53 -2.77 -1.88 -535.678754 3 1 iter: 4 14:19:48 -3.48 -2.42 -535.591268 3 1 iter: 5 14:20:43 -4.00 -2.86 -535.576477 3 1 iter: 6 14:21:38 -4.28 -2.89 -535.552456 3 1 iter: 7 14:22:33 -4.47 -3.16 -535.544267 3 1 iter: 8 14:23:28 -4.40 -3.18 -535.539533 2 1 iter: 9 14:24:23 -4.87 -3.35 -535.544562 3 1 iter: 10 14:25:19 -4.65 -3.32 -535.542884 2 1 iter: 11 14:26:14 -4.77 -3.51 -535.550351 3 1 iter: 12 14:27:10 -4.96 -3.21 -535.541343 2 1 iter: 13 14:28:05 -5.06 -3.15 -535.542839 3 1 iter: 14 14:29:00 -5.20 -3.68 -535.540812 3 1 iter: 15 14:29:55 -5.56 -3.61 -535.543133 3 1 iter: 16 14:30:50 -5.98 -3.95 -535.541846 2 1 iter: 17 14:31:46 -6.04 -3.84 -535.543602 2 1 iter: 18 14:32:41 -6.25 -3.85 -535.542646 2 1 iter: 19 14:33:36 -6.09 -4.12 -535.542722 2 1 iter: 20 14:34:31 -6.22 -4.18 -535.542953 2 1 iter: 21 14:35:26 -6.28 -4.27 -535.543829 2 1 iter: 22 14:36:21 -6.70 -4.10 -535.542842 2 1 iter: 23 14:37:16 -6.74 -4.53 -535.543283 2 1 iter: 24 14:38:11 -6.86 -4.28 -535.543225 2 1 iter: 25 14:39:07 -7.02 -4.52 -535.542836 2 1 iter: 26 14:40:02 -7.42 -4.77 -535.543229 2 1 Converged after 26 iterations. Dipole moment: (-55.206631, -43.706971, -0.454800) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +449.038828 Potential: -607.878906 External: +0.000000 XC: -400.692390 Entropy (-ST): -1.757681 Local: +24.868078 -------------------------- Free energy: -536.422069 Extrapolated: -535.543229 Dipole-layer corrected work functions: 5.682713, 7.062538 eV Fermi level: -6.37263 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.48939 0.50847 0 335 -6.42011 0.41102 0 336 -6.35849 0.30981 0 337 -6.32963 0.26276 1 334 -6.43147 0.42867 1 335 -6.40166 0.38139 1 336 -6.38187 0.34874 1 337 -6.34659 0.29019 No gap Forces in eV/Ang: 0 O -0.00003 0.01084 -0.32662 1 O -0.00003 0.01191 0.49457 2 O -0.45547 -0.00598 -0.65235 3 O 0.45551 -0.00594 -0.65238 4 O -0.00087 -0.00707 -0.03032 5 O 0.00455 -0.07922 0.04583 6 O -0.05962 0.00175 -0.01225 7 O 0.06000 0.00188 -0.01033 8 O 0.01539 0.09468 -0.83449 9 O -0.00787 -0.03027 0.14966 10 O -0.15987 -0.04627 0.06251 11 O 0.15250 -0.04446 0.06190 12 O -0.00607 0.71530 0.97751 13 O -0.29703 0.37875 0.02848 14 O 0.00015 -0.00572 -0.33491 15 O -0.00021 0.00325 0.54479 16 O -0.45129 0.00687 -0.65409 17 O 0.45129 0.00681 -0.65416 18 O -0.00514 -0.01637 -0.12231 19 O 0.00487 0.05691 0.08348 20 O -0.04093 0.00103 -0.02700 21 O 0.04086 0.00035 -0.02703 22 O 0.02479 -0.26179 -0.77938 23 O -0.01662 0.04850 0.35540 24 O -0.04190 0.01554 0.01530 25 O 0.03442 0.01549 0.01001 26 O -0.00219 -0.73362 0.91315 27 O -0.65108 -0.15498 0.25049 28 O 0.67821 -0.14868 0.25139 29 O 0.00025 -0.00526 -0.33138 30 O 0.00028 -0.00527 0.48739 31 O -0.45288 -0.00204 -0.66059 32 O 0.45283 -0.00204 -0.66058 33 O -0.00199 0.03074 -0.07773 34 O 0.00479 0.01787 0.70875 35 O -0.00526 -0.00476 -0.06014 36 O 0.00490 -0.00409 -0.06026 37 O -0.00903 0.05352 -0.35196 38 O -0.00079 -0.04175 0.10990 39 O 0.05702 -0.00083 -0.04457 40 O -0.06183 -0.00040 -0.04578 41 O -0.54117 -0.10263 0.21375 42 O 0.52786 -0.08223 0.17390 43 O -0.00007 -0.00651 1.43671 44 O 0.00024 0.00347 1.41068 45 O -0.00003 0.00293 1.43493 46 Ru 0.00012 -0.00168 1.62007 47 Ru 0.00003 0.03547 -2.38119 48 Ru 0.00012 -0.07259 0.26584 49 Ru -0.00162 0.01843 -0.42409 50 Ru -0.00064 0.07009 -0.23208 51 Ru -0.00333 -0.25163 -0.24185 52 Ru 0.00346 -0.98930 -0.05219 53 Ru 0.01057 0.00357 0.97654 54 Ru 0.00012 -0.00132 1.62092 55 Ru -0.00019 -0.04008 -2.37371 56 Ru 0.00088 0.00850 0.31356 57 Ru -0.00137 0.07978 -0.27078 58 Ru 0.00186 -0.10968 -0.20187 59 Ru -0.00176 0.24953 -0.27665 60 Ti 0.00312 0.44541 -0.13012 61 Ru 0.00012 0.00457 1.62042 62 Ru 0.00008 0.00427 -2.39841 63 Ru -0.00088 0.03312 0.33513 64 Ru -0.00087 -0.09556 -0.28238 65 Ru -0.00402 0.05390 0.53168 66 Ru -0.00216 -0.02701 0.03556 67 Ru 0.00503 0.79835 0.49226 68 O 0.00915 0.10814 -0.14712 69 O -0.00920 -0.02028 0.62117 70 O -0.00997 -0.16411 0.03064 71 O 0.31957 0.40291 0.07769 72 Ti 0.00021 0.04176 -1.27722 73 Ti -0.00630 -0.04845 -1.19065 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197713 -0.006859 20.160192 ( 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 -0.006652 -0.001030 23.353068 ( 0.0000, 0.0000, 0.0000) 9 O 3.199569 -0.002415 22.724881 ( 0.0000, 0.0000, 0.0000) 10 O 1.238884 1.548363 21.391561 ( 0.0000, 0.0000, 0.0000) 11 O 5.156415 1.548465 21.388560 ( 0.0000, 0.0000, 0.0000) 12 O -0.001116 -0.037723 25.845435 ( 0.0000, 0.0000, 0.0000) 13 O 4.469822 1.503253 24.664855 ( 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 3.198074 3.113114 20.183713 ( 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 -0.007275 3.074021 23.358338 ( 0.0000, 0.0000, 0.0000) 23 O 3.199920 3.094516 22.546139 ( 0.0000, 0.0000, 0.0000) 24 O 1.232228 4.671977 21.429838 ( 0.0000, 0.0000, 0.0000) 25 O 5.163334 4.672779 21.427660 ( 0.0000, 0.0000, 0.0000) 26 O -0.000088 3.130240 25.837443 ( 0.0000, 0.0000, 0.0000) 27 O 4.510712 4.732807 24.664043 ( 0.0000, 0.0000, 0.0000) 28 O 1.877462 4.730709 24.656317 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197239 6.215808 20.168030 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003096 6.238984 23.534703 ( 0.0000, 0.0000, 0.0000) 38 O 3.197883 6.218852 22.736418 ( 0.0000, 0.0000, 0.0000) 39 O 1.241747 7.763704 21.426196 ( 0.0000, 0.0000, 0.0000) 40 O 5.153835 7.763153 21.424221 ( 0.0000, 0.0000, 0.0000) 41 O 4.462257 7.744315 24.653003 ( 0.0000, 0.0000, 0.0000) 42 O 1.927092 7.747277 24.648654 ( 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 -0.000216 -0.008895 21.366772 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198134 1.538904 21.441131 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193713 0.069212 24.865817 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004245 1.520262 24.647942 ( 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 -0.000394 3.108836 21.376655 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197911 4.671066 21.454499 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194400 3.151462 24.986872 ( 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 0.000050 6.220738 21.458870 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197980 7.772828 21.461700 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193815 6.196590 24.805340 ( 0.0000, 0.0000, 0.0000) 68 O 3.182872 6.213946 26.501118 ( 0.0000, 0.0000, 0.0000) 69 O 3.193840 3.117312 26.612981 ( 0.0000, 0.0000, 0.0000) 70 O 3.193225 -0.047244 26.552078 ( 0.0000, 0.0000, 0.0000) 71 O 1.918506 1.501387 24.653062 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002594 7.985468 24.590555 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002775 4.433027 24.606218 ( 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 14:42:08 -1.70 +inf -536.825773 2 1 iter: 2 14:43:04 -1.28 -2.05 -624.797475 35 1 iter: 3 14:44:00 -1.86 -1.17 -547.259757 36 1 iter: 4 14:44:56 -1.87 -1.62 -536.018707 4 1 iter: 5 14:45:51 -2.58 -2.39 -535.843773 3 1 iter: 6 14:46:47 -3.05 -2.52 -535.734715 3 1 iter: 7 14:47:42 -3.13 -2.80 -535.721544 3 1 iter: 8 14:48:38 -3.88 -2.63 -535.695205 3 1 iter: 9 14:49:33 -4.06 -3.06 -535.688895 3 1 iter: 10 14:50:28 -4.24 -3.09 -535.680471 3 1 iter: 11 14:51:24 -4.47 -3.29 -535.683831 3 1 iter: 12 14:52:19 -4.57 -3.20 -535.680468 3 1 iter: 13 14:53:15 -4.61 -3.37 -535.675450 3 1 iter: 14 14:54:10 -4.97 -3.44 -535.680061 3 1 iter: 15 14:55:06 -4.89 -3.54 -535.675076 3 1 iter: 16 14:56:01 -5.24 -3.64 -535.682262 2 1 iter: 17 14:56:57 -5.23 -3.41 -535.674871 2 1 iter: 18 14:57:52 -5.89 -3.49 -535.675324 2 1 iter: 19 14:58:53 -5.87 -3.69 -535.676415 2 1 iter: 20 14:59:49 -5.59 -4.02 -535.677745 2 1 iter: 21 15:00:45 -6.21 -4.11 -535.677329 2 1 iter: 22 15:01:40 -6.23 -4.08 -535.677594 2 1 iter: 23 15:02:36 -6.67 -4.19 -535.676749 2 1 iter: 24 15:03:31 -6.85 -4.25 -535.677745 2 1 iter: 25 15:04:26 -6.73 -4.14 -535.676797 2 1 iter: 26 15:05:22 -6.68 -4.35 -535.676999 2 1 iter: 27 15:06:18 -7.19 -4.60 -535.676957 2 1 iter: 28 15:07:13 -7.48 -4.60 -535.677189 2 1 Converged after 28 iterations. Dipole moment: (-55.218733, -42.932747, -0.469486) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +449.883151 Potential: -608.697491 External: +0.000000 XC: -400.864866 Entropy (-ST): -1.755986 Local: +24.880011 -------------------------- Free energy: -536.555182 Extrapolated: -535.677189 Dipole-layer corrected work functions: 5.683765, 7.108144 eV Fermi level: -6.39595 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.50887 0.50379 0 335 -6.43921 0.40433 0 336 -6.38054 0.30769 0 337 -6.35633 0.26814 1 334 -6.45322 0.42625 1 335 -6.42363 0.37917 1 336 -6.40530 0.34890 1 337 -6.37147 0.29272 No gap Forces in eV/Ang: 0 O -0.00004 0.01055 -0.32411 1 O -0.00004 0.01144 0.49567 2 O -0.45540 -0.00616 -0.65294 3 O 0.45544 -0.00613 -0.65296 4 O -0.00123 -0.01343 -0.01655 5 O 0.00458 -0.08240 -0.02373 6 O -0.06107 0.00190 -0.01255 7 O 0.06138 0.00194 -0.01082 8 O 0.03698 0.39602 -0.90400 9 O -0.00750 -0.02568 0.13449 10 O -0.11491 -0.04639 0.02458 11 O 0.10705 -0.04575 0.02092 12 O -0.00398 0.61155 0.77998 13 O -0.36633 0.38977 0.06037 14 O 0.00013 -0.00571 -0.33258 15 O -0.00015 0.00375 0.54661 16 O -0.45127 0.00664 -0.65442 17 O 0.45129 0.00660 -0.65448 18 O -0.00448 -0.01724 -0.15319 19 O 0.00487 0.05924 0.03784 20 O -0.04108 -0.00013 -0.02830 21 O 0.04098 -0.00078 -0.02848 22 O 0.02262 -0.47601 -0.86639 23 O -0.01110 0.03528 0.42838 24 O -0.03411 0.02434 0.01564 25 O 0.02692 0.02442 0.01022 26 O -0.00317 -0.68526 0.66421 27 O -0.60991 -0.25937 0.21857 28 O 0.64606 -0.23612 0.21973 29 O 0.00025 -0.00455 -0.32976 30 O 0.00030 -0.00537 0.48832 31 O -0.45294 -0.00162 -0.66114 32 O 0.45291 -0.00163 -0.66112 33 O -0.00131 0.03400 -0.06601 34 O 0.00460 0.02033 0.72859 35 O -0.00271 -0.00388 -0.06353 36 O 0.00240 -0.00316 -0.06371 37 O -0.00071 0.05647 -0.39166 38 O -0.00082 -0.05174 0.08269 39 O 0.05946 -0.00974 -0.04530 40 O -0.06403 -0.00933 -0.04591 41 O -0.47713 -0.03477 0.15134 42 O 0.48019 -0.02229 0.13360 43 O -0.00006 -0.00695 1.43616 44 O 0.00022 0.00322 1.40799 45 O -0.00001 0.00383 1.43507 46 Ru 0.00011 -0.00088 1.61645 47 Ru 0.00001 0.03826 -2.38983 48 Ru 0.00016 -0.07356 0.24042 49 Ru -0.00152 0.02195 -0.44920 50 Ru -0.00090 0.09361 -0.20859 51 Ru -0.00359 -0.18517 -0.19200 52 Ru 0.00429 -0.92783 -0.03834 53 Ru 0.01176 0.05264 1.00036 54 Ru 0.00012 -0.00187 1.61693 55 Ru -0.00023 -0.04377 -2.38304 56 Ru 0.00069 0.00707 0.30061 57 Ru -0.00128 0.09704 -0.27299 58 Ru 0.00158 -0.12997 -0.17934 59 Ru -0.00196 0.19501 -0.24112 60 Ti 0.00819 0.36224 -0.11751 61 Ru 0.00013 0.00423 1.61658 62 Ru 0.00004 0.00488 -2.40958 63 Ru -0.00092 0.03691 0.30740 64 Ru -0.00083 -0.11729 -0.28598 65 Ru -0.00354 0.04755 0.44277 66 Ru -0.00173 -0.02795 0.03441 67 Ru 0.00387 0.70608 0.44254 68 O 0.01280 0.10905 -0.00386 69 O -0.01264 -0.04540 0.49879 70 O -0.01412 -0.14252 0.02172 71 O 0.38352 0.41633 0.10153 72 Ti -0.00386 -0.35233 -0.81093 73 Ti 0.00303 0.29318 -0.80857 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197698 -0.006985 20.158809 ( 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 -0.005969 0.002970 23.339916 ( 0.0000, 0.0000, 0.0000) 9 O 3.199374 -0.003973 22.727904 ( 0.0000, 0.0000, 0.0000) 10 O 1.236088 1.546970 21.393151 ( 0.0000, 0.0000, 0.0000) 11 O 5.159002 1.547100 21.390043 ( 0.0000, 0.0000, 0.0000) 12 O -0.001187 -0.035622 25.860068 ( 0.0000, 0.0000, 0.0000) 13 O 4.468664 1.503727 24.666393 ( 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 3.197928 3.112774 20.181844 ( 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 -0.006865 3.066404 23.346917 ( 0.0000, 0.0000, 0.0000) 23 O 3.199590 3.095390 22.535735 ( 0.0000, 0.0000, 0.0000) 24 O 1.230711 4.672546 21.430549 ( 0.0000, 0.0000, 0.0000) 25 O 5.164684 4.673312 21.428196 ( 0.0000, 0.0000, 0.0000) 26 O -0.000183 3.125715 25.849140 ( 0.0000, 0.0000, 0.0000) 27 O 4.511603 4.737222 24.673706 ( 0.0000, 0.0000, 0.0000) 28 O 1.877276 4.735372 24.666018 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197211 6.216373 20.165223 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003035 6.242311 23.541213 ( 0.0000, 0.0000, 0.0000) 38 O 3.197848 6.218248 22.738535 ( 0.0000, 0.0000, 0.0000) 39 O 1.242778 7.763822 21.425425 ( 0.0000, 0.0000, 0.0000) 40 O 5.152649 7.763304 21.423391 ( 0.0000, 0.0000, 0.0000) 41 O 4.460412 7.741190 24.659384 ( 0.0000, 0.0000, 0.0000) 42 O 1.929230 7.744661 24.654747 ( 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 -0.008609 21.357404 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198049 1.535450 21.438360 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193793 0.063645 24.866060 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004038 1.517888 24.669012 ( 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 -0.000398 3.107224 21.368976 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197796 4.674856 21.450982 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.194630 3.161793 25.000389 ( 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 -0.000068 6.221973 21.465880 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197873 7.772175 21.462811 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193908 6.205002 24.812553 ( 0.0000, 0.0000, 0.0000) 68 O 3.182965 6.217977 26.503330 ( 0.0000, 0.0000, 0.0000) 69 O 3.193756 3.116383 26.627864 ( 0.0000, 0.0000, 0.0000) 70 O 3.192771 -0.053393 26.552317 ( 0.0000, 0.0000, 0.0000) 71 O 1.920092 1.502663 24.656149 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002618 8.004662 24.555778 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002775 4.412177 24.572083 ( 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 15:09:18 -1.62 +inf -535.990883 3 1 iter: 2 15:10:14 -2.07 -2.47 -546.346864 4 1 iter: 3 15:11:09 -2.35 -1.63 -536.027660 3 1 iter: 4 15:12:04 -2.93 -2.38 -535.877564 4 1 iter: 5 15:13:00 -3.59 -2.63 -535.818827 3 1 iter: 6 15:13:55 -3.86 -2.91 -535.798373 3 1 iter: 7 15:14:50 -4.37 -3.15 -535.806087 3 1 iter: 8 15:15:44 -4.16 -3.08 -535.791047 2 1 iter: 9 15:16:40 -4.43 -3.23 -535.792417 3 1 iter: 10 15:17:35 -4.71 -3.23 -535.802492 3 1 iter: 11 15:18:30 -4.74 -3.12 -535.793415 3 1 iter: 12 15:19:25 -4.84 -3.50 -535.791128 3 1 iter: 13 15:20:20 -5.11 -3.19 -535.791376 3 1 iter: 14 15:21:15 -5.41 -3.52 -535.791642 2 1 iter: 15 15:22:10 -5.77 -3.74 -535.791003 2 1 iter: 16 15:23:06 -5.91 -3.54 -535.792074 2 1 iter: 17 15:24:01 -6.18 -3.89 -535.792542 2 1 iter: 18 15:24:56 -6.42 -3.98 -535.792317 2 1 iter: 19 15:25:51 -5.94 -4.04 -535.792787 2 1 iter: 20 15:26:46 -5.80 -4.13 -535.794266 2 1 iter: 21 15:27:42 -6.44 -3.95 -535.793307 2 1 iter: 22 15:28:37 -6.62 -4.34 -535.793484 2 1 iter: 23 15:29:32 -6.89 -4.24 -535.793480 2 1 iter: 24 15:30:27 -6.93 -4.30 -535.793233 2 1 iter: 25 15:31:22 -7.37 -4.39 -535.792934 2 1 iter: 26 15:32:18 -7.71 -4.77 -535.793082 2 1 Converged after 26 iterations. Dipole moment: (-55.279524, -42.382931, -0.483661) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +450.073894 Potential: -608.986160 External: +0.000000 XC: -400.890166 Entropy (-ST): -1.754992 Local: +24.886846 -------------------------- Free energy: -536.670578 Extrapolated: -535.793082 Dipole-layer corrected work functions: 5.683029, 7.150414 eV Fermi level: -6.41672 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.52686 0.50035 0 335 -6.45633 0.39849 0 336 -6.40095 0.30710 0 337 -6.37988 0.27261 1 334 -6.47298 0.42469 1 335 -6.44364 0.37794 1 336 -6.42628 0.34924 1 337 -6.39360 0.29497 No gap Forces in eV/Ang: 0 O -0.00004 0.00826 -0.31993 1 O -0.00006 0.01099 0.49549 2 O -0.45468 -0.00643 -0.65211 3 O 0.45471 -0.00641 -0.65212 4 O -0.00167 -0.02422 -0.00202 5 O 0.00436 -0.08602 -0.12333 6 O -0.06184 0.00143 -0.01027 7 O 0.06204 0.00143 -0.00879 8 O 0.01095 0.65480 -0.91033 9 O -0.00584 -0.02629 0.10929 10 O -0.03442 -0.03522 -0.04107 11 O 0.03089 -0.03771 -0.04344 12 O -0.00411 0.46198 0.47246 13 O -0.41181 0.38125 0.10377 14 O 0.00011 -0.00356 -0.32787 15 O -0.00009 0.00420 0.54699 16 O -0.45089 0.00636 -0.65345 17 O 0.45092 0.00633 -0.65349 18 O -0.00375 -0.01494 -0.15627 19 O 0.00492 0.06225 -0.03027 20 O -0.04145 -0.00085 -0.02720 21 O 0.04131 -0.00144 -0.02753 22 O 0.00381 -0.63911 -0.82759 23 O -0.00245 0.03466 0.47199 24 O -0.02887 0.02796 0.01664 25 O 0.02316 0.02792 0.01239 26 O -0.00346 -0.61131 0.39326 27 O -0.51492 -0.32618 0.17428 28 O 0.54120 -0.32563 0.15665 29 O 0.00022 -0.00404 -0.32581 30 O 0.00030 -0.00555 0.48780 31 O -0.45266 -0.00105 -0.66036 32 O 0.45265 -0.00107 -0.66034 33 O -0.00057 0.03520 -0.04457 34 O 0.00427 0.02277 0.75306 35 O 0.00018 -0.00277 -0.06473 36 O -0.00047 -0.00203 -0.06500 37 O 0.00658 0.03737 -0.41467 38 O -0.00049 -0.05556 0.05729 39 O 0.04683 -0.01807 -0.03673 40 O -0.05044 -0.01718 -0.03571 41 O -0.33627 0.07116 0.05437 42 O 0.35513 0.06949 0.05597 43 O -0.00006 -0.00795 1.43913 44 O 0.00020 0.00323 1.40881 45 O 0.00002 0.00514 1.43889 46 Ru 0.00010 -0.00044 1.61532 47 Ru -0.00002 0.04075 -2.38741 48 Ru 0.00021 -0.07516 0.21716 49 Ru -0.00134 0.02612 -0.48089 50 Ru -0.00056 0.10026 -0.15814 51 Ru -0.00382 -0.10157 -0.11729 52 Ru 0.00511 -0.74575 -0.00977 53 Ru 0.01276 0.08126 0.91769 54 Ru 0.00011 -0.00219 1.61551 55 Ru -0.00027 -0.04668 -2.38213 56 Ru 0.00048 0.00438 0.28665 57 Ru -0.00114 0.11954 -0.27163 58 Ru 0.00072 -0.13499 -0.14617 59 Ru -0.00201 0.11697 -0.17202 60 Ti 0.00887 0.23664 -0.07700 61 Ru 0.00013 0.00400 1.61585 62 Ru -0.00001 0.00502 -2.41051 63 Ru -0.00091 0.04241 0.27813 64 Ru -0.00065 -0.14518 -0.28707 65 Ru -0.00260 0.04083 0.29673 66 Ru -0.00154 -0.02472 0.03734 67 Ru 0.00452 0.50074 0.37791 68 O 0.01822 0.11707 0.14943 69 O -0.01226 -0.02182 0.36611 70 O -0.01416 -0.12938 0.00465 71 O 0.41379 0.39248 0.12486 72 Ti 0.00167 -0.71775 -0.19626 73 Ti 0.00510 0.64587 -0.24836 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197656 -0.007573 20.157304 ( 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 -0.005455 0.018368 23.315115 ( 0.0000, 0.0000, 0.0000) 9 O 3.199099 -0.006284 22.732472 ( 0.0000, 0.0000, 0.0000) 10 O 1.233600 1.545089 21.393593 ( 0.0000, 0.0000, 0.0000) 11 O 5.161279 1.545179 21.390342 ( 0.0000, 0.0000, 0.0000) 12 O -0.001296 -0.031862 25.877397 ( 0.0000, 0.0000, 0.0000) 13 O 4.462330 1.508157 24.670074 ( 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 3.197722 3.112267 20.178130 ( 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 -0.006657 3.048496 23.325950 ( 0.0000, 0.0000, 0.0000) 23 O 3.199329 3.096904 22.528221 ( 0.0000, 0.0000, 0.0000) 24 O 1.228608 4.673600 21.431632 ( 0.0000, 0.0000, 0.0000) 25 O 5.166547 4.674318 21.429041 ( 0.0000, 0.0000, 0.0000) 26 O -0.000345 3.116116 25.862555 ( 0.0000, 0.0000, 0.0000) 27 O 4.509150 4.738013 24.686780 ( 0.0000, 0.0000, 0.0000) 28 O 1.880739 4.736117 24.678601 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197187 6.217451 20.161711 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002718 6.246600 23.545041 ( 0.0000, 0.0000, 0.0000) 38 O 3.197802 6.216847 22.741667 ( 0.0000, 0.0000, 0.0000) 39 O 1.244260 7.763616 21.424249 ( 0.0000, 0.0000, 0.0000) 40 O 5.150954 7.763154 21.422177 ( 0.0000, 0.0000, 0.0000) 41 O 4.457122 7.739796 24.666361 ( 0.0000, 0.0000, 0.0000) 42 O 1.933431 7.743680 24.661780 ( 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 -0.000337 -0.007070 21.345281 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197898 1.531276 21.434766 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193969 0.051568 24.866432 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003636 1.516106 24.701234 ( 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 -0.000414 3.103681 21.358732 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197632 4.679643 21.445855 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195050 3.174797 25.017026 ( 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 -0.000226 6.223810 21.475164 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197727 7.771238 21.464549 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194082 6.217909 24.824509 ( 0.0000, 0.0000, 0.0000) 68 O 3.183310 6.224444 26.509404 ( 0.0000, 0.0000, 0.0000) 69 O 3.193468 3.115473 26.648092 ( 0.0000, 0.0000, 0.0000) 70 O 3.192068 -0.062374 26.552686 ( 0.0000, 0.0000, 0.0000) 71 O 1.926768 1.508055 24.661827 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002536 8.016801 24.520806 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002685 4.396761 24.536341 ( 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 15:34:23 -1.41 +inf -538.505690 4 1 iter: 2 15:35:19 -0.84 -1.87 -739.914001 38 1 iter: 3 15:36:14 -1.37 -1.01 -554.101111 35 1 iter: 4 15:37:09 -1.46 -1.53 -536.384868 4 1 iter: 5 15:38:04 -2.13 -2.33 -536.491060 4 1 iter: 6 15:38:59 -2.64 -2.27 -536.177604 3 1 iter: 7 15:39:55 -2.40 -2.47 -536.618940 3 1 iter: 8 15:40:50 -3.08 -2.16 -535.942881 4 1 iter: 9 15:41:45 -3.31 -2.92 -535.905362 3 1 iter: 10 15:42:40 -3.76 -2.99 -535.920595 3 1 iter: 11 15:43:35 -3.82 -3.01 -535.909171 3 1 iter: 12 15:44:30 -4.00 -3.03 -535.916945 3 1 iter: 13 15:45:25 -4.25 -3.07 -535.907318 2 1 iter: 14 15:46:20 -4.43 -3.27 -535.908857 3 1 iter: 15 15:47:16 -4.50 -3.29 -535.907185 3 1 iter: 16 15:48:11 -4.63 -2.98 -535.911177 3 1 iter: 17 15:49:08 -4.64 -3.29 -535.902154 3 1 iter: 18 15:50:03 -4.98 -3.30 -535.902030 3 1 iter: 19 15:50:58 -5.17 -3.48 -535.902450 3 1 iter: 20 15:51:53 -5.49 -3.60 -535.901900 2 1 iter: 21 15:52:48 -5.55 -3.52 -535.903919 2 1 iter: 22 15:53:43 -5.79 -4.06 -535.903873 2 1 iter: 23 15:54:38 -5.83 -4.11 -535.904293 2 1 iter: 24 15:55:33 -6.38 -4.16 -535.904085 2 1 iter: 25 15:56:28 -6.54 -4.16 -535.903826 2 1 iter: 26 15:57:24 -6.80 -4.19 -535.904239 2 1 iter: 27 15:58:19 -6.97 -4.33 -535.904276 2 1 iter: 28 15:59:14 -6.85 -4.38 -535.903399 2 1 iter: 29 16:00:09 -6.86 -4.04 -535.904072 2 1 iter: 30 16:01:04 -6.98 -4.55 -535.903999 2 1 iter: 31 16:01:59 -7.38 -4.56 -535.903956 2 1 iter: 32 16:02:55 -7.51 -4.60 -535.903905 2 1 Converged after 32 iterations. Dipole moment: (-55.349371, -42.220508, -0.491962) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +448.170682 Potential: -607.575047 External: +0.000000 XC: -400.514350 Entropy (-ST): -1.757859 Local: +24.893740 -------------------------- Free energy: -536.782834 Extrapolated: -535.903905 Dipole-layer corrected work functions: 5.684216, 7.176785 eV Fermi level: -6.43050 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53738 0.49625 0 335 -6.46650 0.39270 0 336 -6.41480 0.30721 0 337 -6.39556 0.27569 1 334 -6.48502 0.42201 1 335 -6.45589 0.37543 1 336 -6.43928 0.34795 1 337 -6.40874 0.29721 No gap Forces in eV/Ang: 0 O -0.00006 0.00192 -0.31905 1 O -0.00008 0.01149 0.49611 2 O -0.45416 -0.00666 -0.65292 3 O 0.45421 -0.00664 -0.65291 4 O -0.00199 -0.03395 0.01544 5 O 0.00425 -0.09578 -0.26009 6 O -0.06099 0.00006 -0.01164 7 O 0.06104 -0.00003 -0.01052 8 O -0.02347 0.59417 -0.37381 9 O -0.00358 -0.03375 0.07100 10 O 0.07705 -0.02210 -0.15204 11 O -0.07761 -0.02516 -0.15435 12 O -0.00226 0.25241 0.05873 13 O -0.40602 0.33825 0.17880 14 O 0.00007 0.00370 -0.32642 15 O -0.00001 0.00414 0.54541 16 O -0.45162 0.00533 -0.65380 17 O 0.45167 0.00530 -0.65383 18 O -0.00313 -0.01063 -0.13524 19 O 0.00506 0.07047 -0.12524 20 O -0.04159 -0.00155 -0.02990 21 O 0.04135 -0.00202 -0.03043 22 O -0.00265 -0.57225 -0.39806 23 O 0.00088 0.05497 0.44371 24 O -0.01324 0.02723 0.00948 25 O 0.01068 0.02639 0.01043 26 O -0.00454 -0.42047 -0.02571 27 O -0.30484 -0.31533 0.13186 28 O 0.29548 -0.32759 0.11599 29 O 0.00021 -0.00469 -0.32648 30 O 0.00029 -0.00640 0.48637 31 O -0.45331 0.00023 -0.66098 32 O 0.45334 0.00020 -0.66095 33 O 0.00041 0.02925 -0.00896 34 O 0.00377 0.02598 0.77056 35 O 0.00329 -0.00060 -0.07018 36 O -0.00361 0.00013 -0.07059 37 O 0.00906 -0.00689 -0.31251 38 O 0.00024 -0.05640 0.04929 39 O 0.02415 -0.02618 -0.02560 40 O -0.02619 -0.02471 -0.02192 41 O -0.09982 0.16733 -0.01910 42 O 0.09110 0.15644 -0.04052 43 O -0.00005 -0.00896 1.43729 44 O 0.00020 0.00303 1.40495 45 O 0.00004 0.00677 1.43837 46 Ru 0.00008 0.00006 1.61311 47 Ru -0.00008 0.04400 -2.39575 48 Ru 0.00028 -0.07688 0.18854 49 Ru -0.00110 0.02975 -0.53465 50 Ru -0.00056 0.08831 -0.07018 51 Ru -0.00258 0.03872 0.00457 52 Ru 0.00690 -0.32659 0.02112 53 Ru 0.01189 0.07653 0.58782 54 Ru 0.00010 -0.00226 1.61309 55 Ru -0.00033 -0.05013 -2.39191 56 Ru 0.00019 -0.00090 0.26034 57 Ru -0.00097 0.14742 -0.27616 58 Ru -0.00089 -0.11022 -0.06926 59 Ru -0.00164 -0.01340 -0.04814 60 Ti 0.01002 0.06891 0.13060 61 Ru 0.00012 0.00335 1.61592 62 Ru -0.00007 0.00500 -2.42195 63 Ru -0.00081 0.05063 0.23872 64 Ru -0.00039 -0.17850 -0.29432 65 Ru -0.00099 0.01905 0.02470 66 Ru -0.00132 -0.02062 0.03301 67 Ru 0.00658 0.12302 0.23260 68 O 0.01503 0.11980 0.33701 69 O 0.01125 -0.01149 0.25464 70 O -0.00861 -0.10191 -0.00313 71 O 0.37810 0.32904 0.17034 72 Ti 0.00967 -0.80679 0.11775 73 Ti 0.01283 0.75249 0.25251 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197599 -0.008508 20.156794 ( 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 -0.005745 0.035498 23.299147 ( 0.0000, 0.0000, 0.0000) 9 O 3.198898 -0.008262 22.736104 ( 0.0000, 0.0000, 0.0000) 10 O 1.234020 1.543761 21.390756 ( 0.0000, 0.0000, 0.0000) 11 O 5.160755 1.543779 21.387381 ( 0.0000, 0.0000, 0.0000) 12 O -0.001359 -0.027659 25.885474 ( 0.0000, 0.0000, 0.0000) 13 O 4.452282 1.516027 24.675434 ( 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 3.197559 3.111861 20.174202 ( 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 -0.006624 3.030441 23.311130 ( 0.0000, 0.0000, 0.0000) 23 O 3.199235 3.098850 22.530952 ( 0.0000, 0.0000, 0.0000) 24 O 1.227290 4.674628 21.432364 ( 0.0000, 0.0000, 0.0000) 25 O 5.167708 4.675299 21.429687 ( 0.0000, 0.0000, 0.0000) 26 O -0.000520 3.105859 25.866944 ( 0.0000, 0.0000, 0.0000) 27 O 4.503985 4.733213 24.696081 ( 0.0000, 0.0000, 0.0000) 28 O 1.886135 4.731063 24.687372 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197187 6.218494 20.159852 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002339 6.248725 23.543003 ( 0.0000, 0.0000, 0.0000) 38 O 3.197782 6.215118 22.744531 ( 0.0000, 0.0000, 0.0000) 39 O 1.245303 7.763008 21.423240 ( 0.0000, 0.0000, 0.0000) 40 O 5.149767 7.762602 21.421219 ( 0.0000, 0.0000, 0.0000) 41 O 4.454922 7.742197 24.669743 ( 0.0000, 0.0000, 0.0000) 42 O 1.935890 7.746129 24.664745 ( 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 -0.000392 -0.004795 21.338074 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197777 1.530062 21.433262 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194201 0.041123 24.866837 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003226 1.516151 24.725272 ( 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 -0.000450 3.099971 21.352497 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197515 4.681612 21.442691 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195484 3.182243 25.029584 ( 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 -0.000323 6.225029 21.479336 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197625 7.770465 21.465967 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194301 6.225921 24.834473 ( 0.0000, 0.0000, 0.0000) 68 O 3.183681 6.230155 26.518500 ( 0.0000, 0.0000, 0.0000) 69 O 3.193575 3.114886 26.663321 ( 0.0000, 0.0000, 0.0000) 70 O 3.191570 -0.069139 26.553114 ( 0.0000, 0.0000, 0.0000) 71 O 1.936440 1.516310 24.668204 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002286 8.011945 24.504308 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002381 4.398764 24.522661 ( 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 16:05:00 -1.79 +inf -536.191867 4 1 iter: 2 16:05:56 -2.01 -2.38 -549.499958 36 1 iter: 3 16:06:51 -2.22 -1.59 -536.700213 3 1 iter: 4 16:07:46 -2.77 -2.14 -536.193213 4 1 iter: 5 16:08:42 -3.39 -2.50 -536.042000 3 1 iter: 6 16:09:37 -3.83 -2.76 -536.003962 3 1 iter: 7 16:10:32 -3.91 -2.96 -535.976800 3 1 iter: 8 16:11:27 -4.15 -3.23 -535.986145 3 1 iter: 9 16:12:22 -4.05 -3.15 -535.972003 2 1 iter: 10 16:13:17 -4.44 -3.19 -535.976035 2 1 iter: 11 16:14:13 -4.64 -3.39 -535.972558 3 1 iter: 12 16:15:08 -4.77 -3.59 -535.976433 3 1 iter: 13 16:16:03 -4.99 -3.53 -535.973328 3 1 iter: 14 16:16:58 -5.63 -3.78 -535.972793 2 1 iter: 15 16:17:53 -5.69 -3.85 -535.972198 2 1 iter: 16 16:18:48 -6.05 -3.86 -535.976002 2 1 iter: 17 16:19:43 -5.86 -3.61 -535.971719 2 1 iter: 18 16:20:38 -6.29 -3.81 -535.972837 2 1 iter: 19 16:21:33 -6.44 -4.10 -535.972722 2 1 iter: 20 16:22:28 -6.59 -4.23 -535.972134 2 1 iter: 21 16:23:23 -6.75 -3.99 -535.972886 2 1 iter: 22 16:24:19 -6.81 -4.48 -535.973282 2 1 iter: 23 16:25:14 -7.28 -4.51 -535.972715 2 1 iter: 24 16:26:09 -7.01 -4.41 -535.973245 2 1 iter: 25 16:27:04 -7.44 -4.71 -535.973221 2 1 Converged after 25 iterations. Dipole moment: (-55.393016, -42.520161, -0.490951) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +445.072275 Potential: -605.111405 External: +0.000000 XC: -399.949451 Entropy (-ST): -1.759821 Local: +24.895271 -------------------------- Free energy: -536.853132 Extrapolated: -535.973221 Dipole-layer corrected work functions: 5.682989, 7.172494 eV Fermi level: -6.42774 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.53486 0.49655 0 335 -6.46443 0.39380 0 336 -6.40582 0.29695 0 337 -6.39301 0.27602 1 334 -6.47946 0.41766 1 335 -6.44817 0.36726 1 336 -6.43598 0.34706 1 337 -6.40625 0.29766 No gap Forces in eV/Ang: 0 O -0.00007 -0.00587 -0.31651 1 O -0.00007 0.01231 0.49525 2 O -0.45259 -0.00681 -0.65234 3 O 0.45265 -0.00679 -0.65233 4 O -0.00180 -0.03350 0.02871 5 O 0.00446 -0.10611 -0.34985 6 O -0.05828 -0.00216 -0.00956 7 O 0.05825 -0.00234 -0.00868 8 O -0.00037 0.25285 0.23477 9 O -0.00329 -0.03325 0.03670 10 O 0.13391 -0.01292 -0.21365 11 O -0.13225 -0.01267 -0.21538 12 O -0.00173 0.08955 -0.16291 13 O -0.26939 0.20594 0.21862 14 O 0.00005 0.01176 -0.32299 15 O 0.00006 0.00375 0.54221 16 O -0.45118 0.00448 -0.65291 17 O 0.45123 0.00445 -0.65294 18 O -0.00322 -0.00475 -0.07219 19 O 0.00509 0.07923 -0.18983 20 O -0.04120 -0.00033 -0.02814 21 O 0.04091 -0.00067 -0.02879 22 O -0.01584 -0.20606 0.08917 23 O -0.00049 0.03316 0.29639 24 O -0.00288 0.01045 0.00200 25 O 0.00199 0.00926 0.00740 26 O -0.00644 -0.18783 -0.19314 27 O -0.06245 -0.19741 0.06603 28 O 0.07199 -0.20410 0.08192 29 O 0.00019 -0.00503 -0.32419 30 O 0.00026 -0.00750 0.48268 31 O -0.45287 0.00127 -0.66013 32 O 0.45290 0.00123 -0.66010 33 O 0.00084 0.01790 0.01353 34 O 0.00339 0.02791 0.77589 35 O 0.00475 0.00045 -0.07003 36 O -0.00511 0.00114 -0.07054 37 O 0.00482 -0.05336 -0.14116 38 O 0.00067 -0.04629 0.07204 39 O -0.00688 -0.01993 -0.00545 40 O 0.00597 -0.01851 -0.00034 41 O 0.08035 0.13856 -0.04861 42 O -0.09628 0.13289 -0.08001 43 O -0.00004 -0.00983 1.44156 44 O 0.00021 0.00318 1.40890 45 O 0.00006 0.00780 1.44335 46 Ru 0.00007 -0.00017 1.61149 47 Ru -0.00013 0.04516 -2.38823 48 Ru 0.00029 -0.07845 0.18816 49 Ru -0.00094 0.03180 -0.56640 50 Ru -0.00117 0.05135 0.01172 51 Ru -0.00120 0.11517 0.10401 52 Ru 0.00249 0.09512 0.06480 53 Ru 0.00055 0.03478 0.30718 54 Ru 0.00009 -0.00185 1.61137 55 Ru -0.00037 -0.05038 -2.38542 56 Ru -0.00005 -0.00573 0.24127 57 Ru -0.00079 0.16033 -0.27515 58 Ru -0.00170 -0.05961 0.01032 59 Ru -0.00125 -0.08281 0.07117 60 Ti 0.00429 -0.05571 0.29920 61 Ru 0.00011 0.00304 1.61664 62 Ru -0.00010 0.00418 -2.41602 63 Ru -0.00068 0.05748 0.22669 64 Ru -0.00027 -0.19455 -0.29433 65 Ru -0.00005 -0.00307 -0.21274 66 Ru -0.00144 -0.01945 0.03889 67 Ru 0.00243 -0.14282 0.15674 68 O -0.00444 0.11122 0.36580 69 O -0.01532 0.00186 0.14953 70 O -0.00041 -0.10295 -0.01367 71 O 0.27756 0.21716 0.21380 72 Ti 0.00768 -0.39473 -0.02754 73 Ti 0.00923 0.40395 0.11410 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197531 -0.009701 20.157068 ( 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 -0.005768 0.049028 23.295584 ( 0.0000, 0.0000, 0.0000) 9 O 3.198707 -0.010108 22.739058 ( 0.0000, 0.0000, 0.0000) 10 O 1.236778 1.542724 21.384895 ( 0.0000, 0.0000, 0.0000) 11 O 5.157972 1.542722 21.381413 ( 0.0000, 0.0000, 0.0000) 12 O -0.001423 -0.023426 25.887445 ( 0.0000, 0.0000, 0.0000) 13 O 4.441322 1.524734 24.682877 ( 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 3.197397 3.111546 20.170699 ( 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 -0.006941 3.017349 23.305144 ( 0.0000, 0.0000, 0.0000) 23 O 3.199162 3.100595 22.538402 ( 0.0000, 0.0000, 0.0000) 24 O 1.226454 4.675383 21.432824 ( 0.0000, 0.0000, 0.0000) 25 O 5.168432 4.676002 21.430211 ( 0.0000, 0.0000, 0.0000) 26 O -0.000756 3.096490 25.866300 ( 0.0000, 0.0000, 0.0000) 27 O 4.499559 4.726579 24.702762 ( 0.0000, 0.0000, 0.0000) 28 O 1.891026 4.724222 24.694171 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197203 6.219445 20.159054 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002029 6.248857 23.539129 ( 0.0000, 0.0000, 0.0000) 38 O 3.197782 6.213189 22.747976 ( 0.0000, 0.0000, 0.0000) 39 O 1.245716 7.762280 21.422567 ( 0.0000, 0.0000, 0.0000) 40 O 5.149251 7.761933 21.420676 ( 0.0000, 0.0000, 0.0000) 41 O 4.454917 7.745986 24.670973 ( 0.0000, 0.0000, 0.0000) 42 O 1.935768 7.749899 24.665112 ( 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 -0.000454 -0.002471 21.334300 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197683 1.531315 21.434258 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194375 0.036392 24.868225 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003009 1.516680 24.744664 ( 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 -0.000505 3.096643 21.349255 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197423 4.681412 21.442137 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195815 3.185579 25.042640 ( 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 -0.000383 6.225672 21.477650 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197536 7.769646 21.467570 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194463 6.228617 24.843902 ( 0.0000, 0.0000, 0.0000) 68 O 3.183728 6.235750 26.530179 ( 0.0000, 0.0000, 0.0000) 69 O 3.193167 3.114625 26.675513 ( 0.0000, 0.0000, 0.0000) 70 O 3.191292 -0.075348 26.553266 ( 0.0000, 0.0000, 0.0000) 71 O 1.947568 1.525637 24.676338 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002008 8.003653 24.492248 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002050 4.405640 24.514754 ( 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 16:29:10 -1.95 +inf -537.777593 3 1 iter: 2 16:30:05 -0.99 -1.92 -699.914551 35 1 iter: 3 16:31:01 -1.53 -1.04 -550.808014 36 1 iter: 4 16:31:56 -1.56 -1.58 -536.445135 4 1 iter: 5 16:32:51 -2.30 -2.31 -536.463801 4 1 iter: 6 16:33:47 -2.88 -2.32 -536.227750 3 1 iter: 7 16:34:42 -2.60 -2.53 -536.579067 3 1 iter: 8 16:35:37 -3.27 -2.24 -536.032660 3 1 iter: 9 16:36:32 -3.58 -3.03 -536.013945 3 1 iter: 10 16:37:27 -4.03 -3.17 -536.039750 3 1 iter: 11 16:38:23 -4.08 -3.00 -536.017799 3 1 iter: 12 16:39:18 -4.31 -3.15 -536.021340 3 1 iter: 13 16:40:13 -4.41 -3.23 -536.021012 3 1 iter: 14 16:41:08 -4.66 -3.33 -536.018551 2 1 iter: 15 16:42:04 -4.88 -3.43 -536.012275 3 1 iter: 16 16:42:59 -5.01 -3.42 -536.022166 3 1 iter: 17 16:43:54 -4.94 -3.33 -536.012908 3 1 iter: 18 16:44:49 -5.33 -3.80 -536.013094 2 1 iter: 19 16:45:44 -5.72 -3.89 -536.012487 2 1 iter: 20 16:46:40 -6.02 -3.66 -536.013410 2 1 iter: 21 16:47:34 -6.09 -4.03 -536.013250 2 1 iter: 22 16:48:30 -5.92 -4.08 -536.014527 2 1 iter: 23 16:49:25 -6.61 -4.22 -536.014082 2 1 iter: 24 16:50:20 -6.63 -4.38 -536.013585 2 1 iter: 25 16:51:15 -6.95 -4.37 -536.013600 2 1 iter: 26 16:52:10 -6.90 -4.21 -536.014410 2 1 iter: 27 16:53:05 -7.19 -4.38 -536.014043 2 1 iter: 28 16:54:00 -7.16 -4.75 -536.014094 2 1 iter: 29 16:54:55 -7.12 -4.84 -536.014414 2 1 iter: 30 16:55:50 -7.35 -4.48 -536.014101 2 1 iter: 31 16:56:46 -7.61 -4.87 -536.014109 2 1 Converged after 31 iterations. Dipole moment: (-55.419125, -42.861746, -0.485462) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +442.926077 Potential: -603.386706 External: +0.000000 XC: -399.557946 Entropy (-ST): -1.762039 Local: +24.885486 -------------------------- Free energy: -536.895128 Extrapolated: -536.014109 Dipole-layer corrected work functions: 5.683746, 7.156597 eV Fermi level: -6.42017 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.52768 0.49704 0 335 -6.45869 0.39674 0 336 -6.39194 0.28660 0 337 -6.38659 0.27789 1 334 -6.47017 0.41497 1 335 -6.43462 0.35736 1 336 -6.42450 0.34054 1 337 -6.39788 0.29633 No gap Forces in eV/Ang: 0 O -0.00008 -0.01113 -0.31670 1 O -0.00005 0.01277 0.49604 2 O -0.45206 -0.00687 -0.65402 3 O 0.45211 -0.00685 -0.65399 4 O -0.00135 -0.02444 0.04628 5 O 0.00440 -0.11939 -0.38803 6 O -0.05626 -0.00491 -0.01219 7 O 0.05613 -0.00514 -0.01157 8 O -0.01338 0.07851 0.41974 9 O -0.00351 -0.02236 0.02629 10 O 0.11877 0.00232 -0.21526 11 O -0.11458 0.00827 -0.21151 12 O -0.00156 0.01748 -0.26953 13 O -0.09670 0.07570 0.23118 14 O 0.00002 0.01632 -0.32231 15 O 0.00011 0.00341 0.53961 16 O -0.45147 0.00404 -0.65416 17 O 0.45153 0.00402 -0.65418 18 O -0.00273 -0.00147 0.00118 19 O 0.00517 0.08961 -0.21761 20 O -0.04046 0.00199 -0.03022 21 O 0.04011 0.00179 -0.03102 22 O -0.00146 0.01850 0.40238 23 O -0.00357 0.00614 0.14311 24 O 0.00857 -0.01085 -0.00467 25 O -0.00868 -0.01150 0.00261 26 O -0.00522 -0.04128 -0.24688 27 O 0.11604 -0.05391 0.03943 28 O -0.10488 -0.06060 0.07173 29 O 0.00016 -0.00479 -0.32525 30 O 0.00024 -0.00832 0.48041 31 O -0.45313 0.00175 -0.66136 32 O 0.45317 0.00170 -0.66134 33 O 0.00092 0.00372 0.02866 34 O 0.00301 0.02910 0.75932 35 O 0.00497 0.00086 -0.07309 36 O -0.00537 0.00147 -0.07371 37 O -0.00016 -0.08661 -0.00201 38 O 0.00077 -0.03177 0.08412 39 O -0.02783 -0.00765 0.00845 40 O 0.02669 -0.00659 0.01389 41 O 0.13969 0.08275 -0.03844 42 O -0.14477 0.07803 -0.07165 43 O -0.00003 -0.01065 1.43916 44 O 0.00022 0.00370 1.40713 45 O 0.00009 0.00839 1.44114 46 Ru 0.00006 -0.00058 1.60784 47 Ru -0.00017 0.04576 -2.39440 48 Ru 0.00023 -0.07956 0.19983 49 Ru -0.00080 0.03404 -0.58365 50 Ru -0.00077 0.02267 0.08184 51 Ru -0.00030 0.12447 0.13453 52 Ru 0.00014 0.34888 0.06734 53 Ru -0.00210 0.02737 0.13967 54 Ru 0.00008 -0.00113 1.60737 55 Ru -0.00039 -0.04981 -2.39267 56 Ru -0.00029 -0.00870 0.22250 57 Ru -0.00064 0.15923 -0.27891 58 Ru -0.00195 -0.01089 0.06112 59 Ru -0.00079 -0.09281 0.14840 60 Ti 0.00315 -0.11700 0.25766 61 Ru 0.00010 0.00274 1.61463 62 Ru -0.00014 0.00328 -2.42213 63 Ru -0.00056 0.06072 0.22570 64 Ru -0.00010 -0.19595 -0.29772 65 Ru 0.00049 -0.03078 -0.35154 66 Ru -0.00146 -0.02636 0.04218 67 Ru 0.00044 -0.23423 0.14548 68 O -0.00779 0.12693 0.24934 69 O -0.00537 0.00631 0.25935 70 O 0.00664 -0.12789 0.01931 71 O 0.10677 0.05173 0.25964 72 Ti 0.00164 -0.12121 -0.09879 73 Ti 0.00619 0.11842 -0.05255 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru OTi O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197436 -0.011355 20.158418 ( 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 -0.006182 0.064050 23.299172 ( 0.0000, 0.0000, 0.0000) 9 O 3.198437 -0.012305 22.742739 ( 0.0000, 0.0000, 0.0000) 10 O 1.241573 1.541807 21.374766 ( 0.0000, 0.0000, 0.0000) 11 O 5.153251 1.541935 21.371291 ( 0.0000, 0.0000, 0.0000) 12 O -0.001520 -0.017347 25.884947 ( 0.0000, 0.0000, 0.0000) 13 O 4.428314 1.535587 24.695010 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197181 3.111195 20.167358 ( 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 -0.007143 3.005027 23.307053 ( 0.0000, 0.0000, 0.0000) 23 O 3.199000 3.102381 22.550155 ( 0.0000, 0.0000, 0.0000) 24 O 1.225865 4.675827 21.433149 ( 0.0000, 0.0000, 0.0000) 25 O 5.168902 4.676388 21.430749 ( 0.0000, 0.0000, 0.0000) 26 O -0.001086 3.085171 25.861841 ( 0.0000, 0.0000, 0.0000) 27 O 4.496158 4.718448 24.710076 ( 0.0000, 0.0000, 0.0000) 28 O 1.895100 4.715758 24.702279 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197235 6.220452 20.158941 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001752 6.247003 23.534059 ( 0.0000, 0.0000, 0.0000) 38 O 3.197798 6.210595 22.753327 ( 0.0000, 0.0000, 0.0000) 39 O 1.245566 7.761428 21.422046 ( 0.0000, 0.0000, 0.0000) 40 O 5.149271 7.761157 21.420398 ( 0.0000, 0.0000, 0.0000) 41 O 4.456407 7.751249 24.671540 ( 0.0000, 0.0000, 0.0000) 42 O 1.934122 7.755036 24.664133 ( 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 -0.000526 0.000441 21.332708 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197583 1.534599 21.437524 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194553 0.036965 24.870679 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002811 1.518087 24.767101 ( 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 -0.000594 3.093065 21.347575 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197321 4.679777 21.444340 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196217 3.186652 25.058694 ( 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 -0.000433 6.225601 21.469271 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197421 7.768234 21.470028 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194637 6.228176 24.857169 ( 0.0000, 0.0000, 0.0000) 68 O 3.183656 6.244036 26.545544 ( 0.0000, 0.0000, 0.0000) 69 O 3.192748 3.114484 26.694267 ( 0.0000, 0.0000, 0.0000) 70 O 3.191182 -0.084284 26.554163 ( 0.0000, 0.0000, 0.0000) 71 O 1.960892 1.536350 24.689968 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001732 7.991932 24.478080 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001604 4.415629 24.505071 ( 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 16:58:51 -1.78 +inf -536.834687 3 1 iter: 2 16:59:46 -1.40 -2.08 -613.920590 30 1 iter: 3 17:00:42 -1.85 -1.20 -544.763776 37 1 iter: 4 17:01:37 -1.78 -1.69 -536.641357 3 1 iter: 5 17:02:32 -2.63 -2.19 -536.403790 4 1 iter: 6 17:03:27 -3.28 -2.37 -536.224791 3 1 iter: 7 17:04:22 -3.07 -2.55 -536.161122 3 1 iter: 8 17:05:17 -3.57 -2.55 -536.077588 3 1 iter: 9 17:06:12 -4.01 -2.88 -536.108310 2 1 iter: 10 17:07:08 -3.85 -2.81 -536.056996 3 1 iter: 11 17:08:03 -3.91 -3.24 -536.062612 3 1 iter: 12 17:08:58 -4.20 -3.24 -536.064810 3 1 iter: 13 17:09:53 -4.49 -3.21 -536.054291 3 1 iter: 14 17:10:49 -4.86 -3.37 -536.052912 3 1 iter: 15 17:11:44 -4.92 -3.28 -536.060328 3 1 iter: 16 17:12:39 -4.71 -3.32 -536.052139 2 1 iter: 17 17:13:34 -4.91 -3.74 -536.051238 2 1 iter: 18 17:14:29 -5.27 -3.64 -536.052781 2 1 iter: 19 17:15:24 -5.74 -3.88 -536.051887 2 1 iter: 20 17:16:19 -5.86 -3.80 -536.052544 3 1 iter: 21 17:17:15 -5.84 -3.79 -536.054638 2 1 iter: 22 17:18:10 -6.09 -3.89 -536.054140 2 1 iter: 23 17:19:05 -6.27 -4.13 -536.053502 2 1 iter: 24 17:20:00 -6.50 -4.32 -536.054397 2 1 iter: 25 17:20:55 -6.65 -4.18 -536.054023 2 1 iter: 26 17:21:50 -7.06 -4.21 -536.054031 2 1 iter: 27 17:22:45 -6.99 -4.38 -536.054016 2 1 iter: 28 17:23:41 -6.64 -4.41 -536.054563 2 1 iter: 29 17:24:36 -6.91 -4.19 -536.053419 2 1 iter: 30 17:25:31 -7.10 -4.49 -536.053802 2 1 iter: 31 17:26:26 -7.32 -4.79 -536.053994 2 1 iter: 32 17:27:21 -7.67 -4.48 -536.053822 2 1 Converged after 32 iterations. Dipole moment: (-55.427479, -43.414277, -0.478002) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.781453 Potential: -601.651565 External: +0.000000 XC: -399.166441 Entropy (-ST): -1.761987 Local: +24.863724 -------------------------- Free energy: -536.934816 Extrapolated: -536.053822 Dipole-layer corrected work functions: 5.683342, 7.133557 eV Fermi level: -6.40845 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.51781 0.49937 0 335 -6.45039 0.40222 0 336 -6.37789 0.28279 0 337 -6.37226 0.27367 1 334 -6.45961 0.41679 1 335 -6.42115 0.35448 1 336 -6.40499 0.32756 1 337 -6.37937 0.28520 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00008 -0.01555 -0.31446 1 O 0.00000 0.01322 0.49860 2 O -0.45153 -0.00702 -0.65389 3 O 0.45158 -0.00700 -0.65384 4 O -0.00040 -0.01303 0.06586 5 O 0.00437 -0.13821 -0.39935 6 O -0.05487 -0.00855 -0.01334 7 O 0.05464 -0.00887 -0.01305 8 O 0.01266 -0.08762 0.50780 9 O -0.00348 0.00789 0.01233 10 O 0.04900 0.03753 -0.15685 11 O -0.05528 0.03715 -0.16582 12 O 0.00161 -0.04651 -0.32646 13 O 0.15112 -0.02328 0.21836 14 O 0.00000 0.02013 -0.31878 15 O 0.00018 0.00262 0.53897 16 O -0.45159 0.00385 -0.65370 17 O 0.45166 0.00383 -0.65372 18 O -0.00079 0.00775 0.11196 19 O 0.00499 0.10452 -0.22813 20 O -0.03998 0.00519 -0.03065 21 O 0.03957 0.00521 -0.03162 22 O 0.00236 0.20549 0.49373 23 O -0.01153 -0.00049 0.03803 24 O 0.01910 -0.04019 -0.01043 25 O -0.01899 -0.04043 -0.00295 26 O -0.00252 0.10209 -0.21039 27 O 0.24250 0.05818 0.08693 28 O -0.25564 0.07041 0.08118 29 O 0.00012 -0.00524 -0.32542 30 O 0.00021 -0.00852 0.48018 31 O -0.45310 0.00207 -0.66068 32 O 0.45315 0.00201 -0.66066 33 O 0.00077 -0.01460 0.04870 34 O 0.00258 0.02821 0.72488 35 O 0.00420 0.00118 -0.07412 36 O -0.00461 0.00168 -0.07485 37 O -0.00389 -0.10741 0.13298 38 O 0.00061 -0.00692 0.06347 39 O -0.04496 0.01227 0.02232 40 O 0.04339 0.01239 0.02655 41 O 0.15519 -0.00211 -0.01721 42 O -0.13252 -0.01608 -0.04170 43 O -0.00001 -0.01112 1.44072 44 O 0.00021 0.00403 1.41070 45 O 0.00012 0.00901 1.44282 46 Ru 0.00005 -0.00087 1.60490 47 Ru -0.00021 0.04557 -2.39333 48 Ru 0.00008 -0.08117 0.23341 49 Ru -0.00059 0.03476 -0.58536 50 Ru -0.00066 -0.00537 0.12351 51 Ru 0.00082 0.07763 0.11550 52 Ru -0.00106 0.46860 0.07342 53 Ru -0.00322 0.00436 0.00968 54 Ru 0.00008 -0.00061 1.60415 55 Ru -0.00042 -0.04831 -2.39283 56 Ru -0.00065 -0.01185 0.21143 57 Ru -0.00036 0.14280 -0.28273 58 Ru -0.00072 0.03109 0.08461 59 Ru -0.00033 -0.05156 0.20141 60 Ti -0.00019 -0.15061 0.27775 61 Ru 0.00009 0.00259 1.61334 62 Ru -0.00017 0.00226 -2.42015 63 Ru -0.00046 0.06200 0.23944 64 Ru -0.00001 -0.17936 -0.30064 65 Ru 0.00045 -0.04925 -0.42051 66 Ru -0.00128 -0.03756 0.05210 67 Ru 0.00031 -0.20143 0.07256 68 O 0.03491 0.13714 0.15803 69 O 0.00540 0.03698 0.23255 70 O 0.01075 -0.15940 0.05499 71 O -0.12396 -0.05114 0.20583 72 Ti -0.00872 0.08886 -0.16225 73 Ti 0.00200 -0.10608 -0.19405 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197337 -0.013211 20.161174 ( 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 -0.006153 0.076970 23.311366 ( 0.0000, 0.0000, 0.0000) 9 O 3.198109 -0.014033 22.746568 ( 0.0000, 0.0000, 0.0000) 10 O 1.246806 1.541839 21.362105 ( 0.0000, 0.0000, 0.0000) 11 O 5.147898 1.542021 21.358372 ( 0.0000, 0.0000, 0.0000) 12 O -0.001570 -0.010488 25.877084 ( 0.0000, 0.0000, 0.0000) 13 O 4.418395 1.546885 24.710912 ( 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 3.111035 20.166430 ( 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 -0.007311 2.997007 23.316685 ( 0.0000, 0.0000, 0.0000) 23 O 3.198585 3.104194 22.565030 ( 0.0000, 0.0000, 0.0000) 24 O 1.225769 4.675379 21.433206 ( 0.0000, 0.0000, 0.0000) 25 O 5.168883 4.675884 21.431161 ( 0.0000, 0.0000, 0.0000) 26 O -0.001441 3.074601 25.854741 ( 0.0000, 0.0000, 0.0000) 27 O 4.495426 4.710469 24.718773 ( 0.0000, 0.0000, 0.0000) 28 O 1.896024 4.707804 24.711319 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197279 6.221126 20.159993 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001584 6.242839 23.529791 ( 0.0000, 0.0000, 0.0000) 38 O 3.197827 6.207953 22.759596 ( 0.0000, 0.0000, 0.0000) 39 O 1.244582 7.760870 21.421954 ( 0.0000, 0.0000, 0.0000) 40 O 5.150101 7.760668 21.420622 ( 0.0000, 0.0000, 0.0000) 41 O 4.459386 7.756306 24.671547 ( 0.0000, 0.0000, 0.0000) 42 O 1.931492 7.759597 24.662177 ( 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 -0.000604 0.003347 21.334079 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197505 1.538800 21.442411 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194713 0.044055 24.874361 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002662 1.519868 24.789417 ( 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 -0.000681 3.090073 21.347936 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197226 4.677635 21.450066 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196576 3.184694 25.077868 ( 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 -0.000470 6.224573 21.453673 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197293 7.766083 21.473444 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194826 6.225533 24.871568 ( 0.0000, 0.0000, 0.0000) 68 O 3.184574 6.254574 26.563102 ( 0.0000, 0.0000, 0.0000) 69 O 3.192490 3.115238 26.716171 ( 0.0000, 0.0000, 0.0000) 70 O 3.191306 -0.095832 26.556216 ( 0.0000, 0.0000, 0.0000) 71 O 1.971693 1.547010 24.706581 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001669 7.979103 24.462427 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001136 4.426493 24.493287 ( 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 17:29:26 -1.68 +inf -536.912697 3 1 iter: 2 17:30:22 -1.41 -2.09 -606.823474 36 1 iter: 3 17:31:17 -1.88 -1.22 -543.557775 36 1 iter: 4 17:32:13 -1.80 -1.71 -537.060697 3 1 iter: 5 17:33:08 -2.85 -2.08 -536.373297 3 1 iter: 6 17:34:03 -3.31 -2.45 -536.242245 3 1 iter: 7 17:34:58 -3.31 -2.57 -536.157914 3 1 iter: 8 17:35:53 -3.87 -2.60 -536.122967 3 1 iter: 9 17:36:49 -3.73 -2.94 -536.186951 3 1 iter: 10 17:37:44 -3.84 -2.69 -536.093154 3 1 iter: 11 17:38:39 -4.13 -3.14 -536.101042 2 1 iter: 12 17:39:35 -4.29 -3.22 -536.105656 3 1 iter: 13 17:40:30 -4.60 -3.14 -536.092712 2 1 iter: 14 17:41:26 -4.68 -3.18 -536.095123 3 1 iter: 15 17:42:21 -4.80 -3.33 -536.095155 3 1 iter: 16 17:43:16 -4.66 -3.52 -536.089858 3 1 iter: 17 17:44:12 -5.10 -3.70 -536.088781 2 1 iter: 18 17:45:07 -5.34 -3.55 -536.090893 2 1 iter: 19 17:46:02 -5.66 -3.84 -536.089212 2 1 iter: 20 17:46:57 -5.97 -3.61 -536.090052 2 1 iter: 21 17:47:52 -6.02 -3.81 -536.090131 3 1 iter: 22 17:48:48 -6.00 -3.78 -536.090764 2 1 iter: 23 17:49:43 -6.05 -3.99 -536.089548 2 1 iter: 24 17:50:38 -6.03 -3.74 -536.091725 2 1 iter: 25 17:51:33 -6.30 -4.11 -536.091535 2 1 iter: 26 17:52:29 -6.09 -4.18 -536.092108 2 1 iter: 27 17:53:24 -6.35 -4.08 -536.091646 2 1 iter: 28 17:54:19 -6.49 -4.30 -536.092572 2 1 iter: 29 17:55:15 -6.93 -4.29 -536.091784 2 1 iter: 30 17:56:10 -7.11 -4.66 -536.092058 2 1 iter: 31 17:57:05 -6.79 -4.73 -536.092507 2 1 iter: 32 17:58:01 -7.08 -4.37 -536.091972 2 1 iter: 33 17:58:56 -7.39 -4.87 -536.092003 2 1 iter: 34 17:59:51 -7.85 -4.92 -536.091969 2 1 Converged after 34 iterations. Dipole moment: (-55.449468, -44.021148, -0.469654) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.216331 Potential: -600.366268 External: +0.000000 XC: -398.892630 Entropy (-ST): -1.760874 Local: +24.831036 -------------------------- Free energy: -536.972406 Extrapolated: -536.091969 Dipole-layer corrected work functions: 5.683213, 7.108104 eV Fermi level: -6.39566 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.50747 0.50243 0 335 -6.44136 0.40821 0 336 -6.37033 0.29134 0 337 -6.35281 0.26300 1 334 -6.44958 0.42109 1 335 -6.40845 0.35462 1 336 -6.39023 0.32429 1 337 -6.36319 0.27969 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00008 -0.01790 -0.31222 1 O 0.00007 0.01398 0.50301 2 O -0.45216 -0.00704 -0.65265 3 O 0.45220 -0.00703 -0.65258 4 O 0.00001 -0.01092 0.07575 5 O 0.00410 -0.16171 -0.37539 6 O -0.05600 -0.01196 -0.01525 7 O 0.05563 -0.01232 -0.01535 8 O -0.01149 -0.17952 0.30727 9 O -0.00028 0.04833 0.01390 10 O -0.00913 0.03092 -0.06208 11 O 0.00006 0.01671 -0.04652 12 O 0.00166 -0.12874 -0.26363 13 O 0.30771 -0.14638 0.16846 14 O -0.00002 0.02141 -0.31552 15 O 0.00024 0.00149 0.54088 16 O -0.45246 0.00393 -0.65231 17 O 0.45251 0.00393 -0.65232 18 O 0.00067 0.02443 0.19463 19 O 0.00476 0.12347 -0.21956 20 O -0.04071 0.00844 -0.03064 21 O 0.04029 0.00870 -0.03181 22 O -0.00820 0.27132 0.34366 23 O -0.00134 -0.02521 -0.15540 24 O 0.02607 -0.06138 -0.01209 25 O -0.02720 -0.06181 -0.00683 26 O -0.00100 0.25040 -0.09801 27 O 0.28599 0.14712 0.13251 28 O -0.28797 0.14111 0.14164 29 O 0.00006 -0.00590 -0.32648 30 O 0.00017 -0.00810 0.48352 31 O -0.45365 0.00198 -0.65887 32 O 0.45370 0.00193 -0.65886 33 O 0.00010 -0.02835 0.06291 34 O 0.00198 0.02448 0.66843 35 O 0.00203 0.00101 -0.07458 36 O -0.00240 0.00136 -0.07543 37 O -0.00894 -0.12211 0.19528 38 O 0.00088 -0.00429 0.03555 39 O -0.04662 0.03080 0.03206 40 O 0.04536 0.03007 0.03450 41 O 0.10931 -0.08521 0.01745 42 O -0.07337 -0.10074 0.01146 43 O 0.00002 -0.01059 1.43782 44 O 0.00016 0.00407 1.41068 45 O 0.00014 0.00914 1.44008 46 Ru 0.00005 -0.00059 1.60251 47 Ru -0.00023 0.04471 -2.39509 48 Ru -0.00010 -0.08290 0.27838 49 Ru -0.00049 0.03392 -0.57436 50 Ru -0.00053 -0.01943 0.12968 51 Ru -0.00006 0.02296 0.06540 52 Ru 0.00206 0.38806 0.06936 53 Ru 0.00039 -0.02474 -0.08667 54 Ru 0.00008 -0.00047 1.60162 55 Ru -0.00038 -0.04639 -2.39620 56 Ru -0.00091 -0.01280 0.21695 57 Ru -0.00011 0.11023 -0.29160 58 Ru -0.00026 0.06065 0.07463 59 Ru 0.00048 -0.00221 0.20561 60 Ti -0.00353 -0.09285 0.24853 61 Ru 0.00007 0.00230 1.61206 62 Ru -0.00022 0.00129 -2.42022 63 Ru -0.00038 0.05890 0.26204 64 Ru 0.00012 -0.14346 -0.30775 65 Ru 0.00004 -0.05300 -0.35285 66 Ru -0.00055 -0.03700 0.06147 67 Ru 0.00183 -0.08939 0.04696 68 O 0.01769 0.08827 -0.00823 69 O -0.00146 0.02801 0.19515 70 O 0.01086 -0.12284 0.05070 71 O -0.31323 -0.13870 0.17102 72 Ti -0.00787 0.19634 -0.14652 73 Ti -0.00621 -0.19229 -0.22856 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197285 -0.014391 20.164010 ( 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 -0.006458 0.080147 23.322324 ( 0.0000, 0.0000, 0.0000) 9 O 3.197948 -0.013897 22.748787 ( 0.0000, 0.0000, 0.0000) 10 O 1.249354 1.542349 21.354536 ( 0.0000, 0.0000, 0.0000) 11 O 5.145146 1.542276 21.351060 ( 0.0000, 0.0000, 0.0000) 12 O -0.001582 -0.007835 25.869264 ( 0.0000, 0.0000, 0.0000) 13 O 4.418113 1.550735 24.721937 ( 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 3.196877 3.111412 20.169292 ( 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 -0.007590 2.997798 23.326708 ( 0.0000, 0.0000, 0.0000) 23 O 3.198396 3.104593 22.571439 ( 0.0000, 0.0000, 0.0000) 24 O 1.226263 4.674031 21.432977 ( 0.0000, 0.0000, 0.0000) 25 O 5.168308 4.674501 21.431211 ( 0.0000, 0.0000, 0.0000) 26 O -0.001638 3.072428 25.850316 ( 0.0000, 0.0000, 0.0000) 27 O 4.498554 4.708232 24.725158 ( 0.0000, 0.0000, 0.0000) 28 O 1.893006 4.705363 24.718178 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197299 6.220975 20.161788 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001698 6.238256 23.529441 ( 0.0000, 0.0000, 0.0000) 38 O 3.197862 6.206441 22.763365 ( 0.0000, 0.0000, 0.0000) 39 O 1.243301 7.761127 21.422461 ( 0.0000, 0.0000, 0.0000) 40 O 5.151290 7.760947 21.421339 ( 0.0000, 0.0000, 0.0000) 41 O 4.461866 7.757460 24.671652 ( 0.0000, 0.0000, 0.0000) 42 O 1.929716 7.760198 24.661147 ( 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 -0.000647 0.004618 21.337484 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197461 1.541289 21.445880 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194841 0.052948 24.877447 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002566 1.520600 24.799430 ( 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 -0.000728 3.089574 21.349741 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197195 4.676565 21.456442 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196666 3.182073 25.090599 ( 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 -0.000484 6.223113 21.439978 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197226 7.764339 21.476277 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194963 6.223213 24.879982 ( 0.0000, 0.0000, 0.0000) 68 O 3.185223 6.261148 26.571532 ( 0.0000, 0.0000, 0.0000) 69 O 3.192284 3.116037 26.730320 ( 0.0000, 0.0000, 0.0000) 70 O 3.191586 -0.103429 26.557998 ( 0.0000, 0.0000, 0.0000) 71 O 1.972164 1.550732 24.717987 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001748 7.973675 24.452594 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001023 4.431323 24.484370 ( 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 18:01:56 -2.09 +inf -536.223210 2 1 iter: 2 18:02:52 -2.67 -2.64 -536.411439 4 1 iter: 3 18:03:48 -3.19 -2.35 -536.320807 3 1 iter: 4 18:04:43 -3.38 -2.39 -536.392962 2 1 iter: 5 18:05:38 -4.03 -2.46 -536.131869 3 1 iter: 6 18:06:33 -4.65 -3.21 -536.132907 2 1 iter: 7 18:07:29 -4.70 -3.16 -536.121672 2 1 iter: 8 18:08:24 -4.53 -3.37 -536.122670 2 1 iter: 9 18:09:19 -4.96 -3.45 -536.117489 2 1 iter: 10 18:10:14 -5.08 -3.34 -536.118581 3 1 iter: 11 18:11:09 -5.25 -3.53 -536.119266 3 1 iter: 12 18:12:04 -5.10 -3.70 -536.121765 2 1 iter: 13 18:13:00 -5.39 -3.64 -536.117538 2 1 iter: 14 18:13:55 -5.72 -3.86 -536.117897 2 1 iter: 15 18:14:50 -6.18 -3.87 -536.119792 2 1 iter: 16 18:15:46 -6.57 -3.99 -536.118599 2 1 iter: 17 18:16:41 -6.44 -4.07 -536.118338 2 1 iter: 18 18:17:36 -6.36 -4.12 -536.119037 2 1 iter: 19 18:18:31 -6.60 -4.27 -536.119131 2 1 iter: 20 18:19:26 -6.74 -4.40 -536.118632 2 1 iter: 21 18:20:21 -6.70 -4.23 -536.119506 2 1 iter: 22 18:21:16 -6.71 -4.46 -536.119887 2 1 iter: 23 18:22:12 -6.98 -4.32 -536.119276 2 1 iter: 24 18:23:07 -7.40 -4.66 -536.119350 2 1 iter: 25 18:24:02 -7.69 -4.75 -536.119531 2 1 Converged after 25 iterations. Dipole moment: (-55.408175, -44.299274, -0.466184) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.149157 Potential: -600.288764 External: +0.000000 XC: -398.907886 Entropy (-ST): -1.759353 Local: +24.807638 -------------------------- Free energy: -536.999207 Extrapolated: -536.119531 Dipole-layer corrected work functions: 5.682403, 7.096764 eV Fermi level: -6.38958 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.50274 0.50408 0 335 -6.43684 0.41066 0 336 -6.36839 0.29814 0 337 -6.34391 0.25851 1 334 -6.44508 0.42353 1 335 -6.40280 0.35532 1 336 -6.38407 0.32415 1 337 -6.35586 0.27765 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00008 -0.01678 -0.30896 1 O 0.00011 0.01447 0.50704 2 O -0.45243 -0.00700 -0.65146 3 O 0.45247 -0.00699 -0.65139 4 O 0.00008 -0.00767 0.05919 5 O 0.00398 -0.17385 -0.32835 6 O -0.05880 -0.01251 -0.01275 7 O 0.05840 -0.01287 -0.01301 8 O -0.01853 -0.09611 0.08391 9 O 0.00085 0.06650 0.02775 10 O -0.04999 0.00386 0.05320 11 O 0.03994 -0.00454 0.05751 12 O -0.00089 -0.19747 -0.14520 13 O 0.29653 -0.12560 0.15899 14 O -0.00004 0.01955 -0.31188 15 O 0.00028 0.00098 0.54568 16 O -0.45249 0.00434 -0.65104 17 O 0.45252 0.00433 -0.65105 18 O -0.00030 0.03562 0.17101 19 O 0.00440 0.13329 -0.19708 20 O -0.04163 0.00878 -0.02848 21 O 0.04123 0.00910 -0.02966 22 O -0.00640 0.16005 0.12957 23 O 0.00174 -0.04653 -0.15084 24 O 0.02082 -0.05475 -0.01168 25 O -0.02309 -0.05456 -0.00978 26 O -0.00112 0.28145 -0.01781 27 O 0.19497 0.16772 0.13735 28 O -0.20154 0.16526 0.14617 29 O 0.00005 -0.00622 -0.32711 30 O 0.00016 -0.00711 0.48947 31 O -0.45345 0.00150 -0.65737 32 O 0.45349 0.00145 -0.65737 33 O -0.00067 -0.03220 0.05711 34 O 0.00179 0.02076 0.60304 35 O -0.00010 0.00095 -0.07211 36 O -0.00026 0.00121 -0.07297 37 O -0.00858 -0.10985 0.12223 38 O 0.00069 -0.01248 0.03718 39 O -0.03073 0.03008 0.02534 40 O 0.03025 0.02846 0.02564 41 O 0.03820 -0.11235 0.03904 42 O -0.01167 -0.11809 0.04465 43 O 0.00003 -0.00969 1.43838 44 O 0.00013 0.00399 1.41289 45 O 0.00014 0.00888 1.44079 46 Ru 0.00005 -0.00052 1.60177 47 Ru -0.00023 0.04371 -2.39090 48 Ru -0.00025 -0.08571 0.31424 49 Ru -0.00037 0.03119 -0.55441 50 Ru -0.00116 -0.01820 0.06921 51 Ru -0.00099 -0.02120 0.01146 52 Ru 0.00237 0.17310 0.05663 53 Ru -0.00105 0.01972 -0.03946 54 Ru 0.00008 -0.00035 1.60095 55 Ru -0.00033 -0.04522 -2.39358 56 Ru -0.00117 -0.01098 0.24483 57 Ru -0.00004 0.08091 -0.29902 58 Ru -0.00146 0.04797 0.02881 59 Ru 0.00078 0.03593 0.14869 60 Ti -0.00373 -0.01918 0.27677 61 Ru 0.00007 0.00226 1.61174 62 Ru -0.00022 0.00078 -2.41570 63 Ru -0.00040 0.05404 0.28497 64 Ru 0.00012 -0.10928 -0.31230 65 Ru -0.00093 -0.03918 -0.21049 66 Ru -0.00019 -0.02843 0.05906 67 Ru 0.00404 0.01360 0.02013 68 O 0.00339 0.05227 -0.05081 69 O -0.00228 0.04796 0.10190 70 O 0.00173 -0.05982 0.03575 71 O -0.30777 -0.12466 0.14522 72 Ti -0.00424 0.11787 -0.04016 73 Ti -0.01064 -0.08824 -0.14057 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ru OTi O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197239 -0.015624 20.167768 ( 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 -0.007134 0.081062 23.332804 ( 0.0000, 0.0000, 0.0000) 9 O 3.197814 -0.012243 22.751654 ( 0.0000, 0.0000, 0.0000) 10 O 1.250261 1.542693 21.349466 ( 0.0000, 0.0000, 0.0000) 11 O 5.143829 1.542271 21.346215 ( 0.0000, 0.0000, 0.0000) 12 O -0.001641 -0.009024 25.860812 ( 0.0000, 0.0000, 0.0000) 13 O 4.423856 1.552245 24.735618 ( 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 3.196769 3.112582 20.175313 ( 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 -0.007935 3.001539 23.337212 ( 0.0000, 0.0000, 0.0000) 23 O 3.198250 3.103805 22.574778 ( 0.0000, 0.0000, 0.0000) 24 O 1.227116 4.671651 21.432505 ( 0.0000, 0.0000, 0.0000) 25 O 5.167320 4.672099 21.431019 ( 0.0000, 0.0000, 0.0000) 26 O -0.001848 3.075638 25.847431 ( 0.0000, 0.0000, 0.0000) 27 O 4.504302 4.709839 24.734135 ( 0.0000, 0.0000, 0.0000) 28 O 1.887164 4.706764 24.727780 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197296 6.220135 20.164596 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002010 6.231698 23.530694 ( 0.0000, 0.0000, 0.0000) 38 O 3.197908 6.204691 22.767812 ( 0.0000, 0.0000, 0.0000) 39 O 1.241601 7.762005 21.423391 ( 0.0000, 0.0000, 0.0000) 40 O 5.152897 7.761803 21.422457 ( 0.0000, 0.0000, 0.0000) 41 O 4.464006 7.755795 24.672889 ( 0.0000, 0.0000, 0.0000) 42 O 1.928672 7.757969 24.661477 ( 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 -0.000716 0.005430 21.341619 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197392 1.542690 21.448829 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195007 0.062827 24.881458 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002513 1.522122 24.808934 ( 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 -0.000809 3.090015 21.351650 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197185 4.676763 21.464974 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196655 3.179990 25.108361 ( 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 -0.000525 6.221039 21.424075 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197160 7.762136 21.480182 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195197 6.222412 24.888325 ( 0.0000, 0.0000, 0.0000) 68 O 3.185807 6.268176 26.577927 ( 0.0000, 0.0000, 0.0000) 69 O 3.192053 3.117963 26.745391 ( 0.0000, 0.0000, 0.0000) 70 O 3.191830 -0.111429 26.560280 ( 0.0000, 0.0000, 0.0000) 71 O 1.966341 1.551986 24.731558 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001892 7.970761 24.441556 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001180 4.434612 24.472212 ( 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 18:26:08 -1.98 +inf -536.304950 3 1 iter: 2 18:27:03 -2.27 -2.42 -544.769611 4 1 iter: 3 18:27:58 -2.52 -1.66 -536.351136 4 1 iter: 4 18:28:53 -3.21 -2.48 -536.294435 3 1 iter: 5 18:29:48 -3.79 -2.63 -536.182352 3 1 iter: 6 18:30:43 -4.15 -2.94 -536.151116 3 1 iter: 7 18:31:38 -4.61 -3.27 -536.151574 2 1 iter: 8 18:32:34 -4.40 -3.31 -536.145058 2 1 iter: 9 18:33:29 -4.51 -3.41 -536.150533 2 1 iter: 10 18:34:24 -4.90 -3.39 -536.145389 3 1 iter: 11 18:35:19 -4.87 -3.30 -536.151572 2 1 iter: 12 18:36:15 -5.18 -3.50 -536.142691 3 1 iter: 13 18:37:10 -5.39 -3.52 -536.147821 3 1 iter: 14 18:38:05 -5.79 -3.84 -536.147578 2 1 iter: 15 18:39:00 -6.00 -3.91 -536.147227 2 1 iter: 16 18:39:55 -5.92 -4.01 -536.145176 2 1 iter: 17 18:40:50 -6.40 -3.74 -536.147153 2 1 iter: 18 18:41:45 -6.56 -4.14 -536.145901 2 1 iter: 19 18:42:41 -6.71 -4.15 -536.146596 2 1 iter: 20 18:43:36 -6.44 -4.27 -536.147233 2 1 iter: 21 18:44:31 -6.37 -4.30 -536.146742 2 1 iter: 22 18:45:26 -6.70 -4.58 -536.146515 2 1 iter: 23 18:46:21 -6.99 -4.48 -536.147236 2 1 iter: 24 18:47:16 -7.18 -4.35 -536.146642 2 1 iter: 25 18:48:11 -7.32 -4.40 -536.146592 2 1 iter: 26 18:49:07 -7.46 -4.72 -536.146873 2 1 Converged after 26 iterations. Dipole moment: (-55.304764, -44.269961, -0.462596) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.785185 Potential: -600.774541 External: +0.000000 XC: -399.059637 Entropy (-ST): -1.758220 Local: +24.781229 -------------------------- Free energy: -537.025983 Extrapolated: -536.146873 Dipole-layer corrected work functions: 5.682723, 7.086200 eV Fermi level: -6.38446 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49750 0.50394 0 335 -6.43151 0.41033 0 336 -6.36808 0.30610 0 337 -6.33769 0.25677 1 334 -6.44013 0.42379 1 335 -6.39769 0.35535 1 336 -6.37919 0.32455 1 337 -6.34774 0.27280 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00009 -0.01484 -0.30595 1 O 0.00014 0.01573 0.51313 2 O -0.45298 -0.00689 -0.65152 3 O 0.45301 -0.00687 -0.65143 4 O -0.00017 -0.01282 0.02543 5 O 0.00399 -0.18393 -0.27802 6 O -0.06324 -0.01159 -0.00834 7 O 0.06286 -0.01197 -0.00876 8 O -0.00249 0.04272 -0.15911 9 O 0.00182 0.06673 0.05545 10 O -0.07510 -0.00427 0.12892 11 O 0.07219 0.00147 0.13057 12 O 0.00471 -0.20241 -0.04938 13 O 0.18589 -0.06401 0.09935 14 O -0.00006 0.01688 -0.30879 15 O 0.00034 0.00017 0.55381 16 O -0.45251 0.00475 -0.65135 17 O 0.45254 0.00474 -0.65137 18 O -0.00213 0.03795 0.11821 19 O 0.00381 0.14105 -0.17401 20 O -0.04389 0.00763 -0.02528 21 O 0.04351 0.00800 -0.02657 22 O 0.01656 -0.03655 -0.17129 23 O 0.00033 -0.04825 -0.09527 24 O 0.01217 -0.03438 -0.00935 25 O -0.01564 -0.03325 -0.01084 26 O 0.00125 0.19802 0.02699 27 O 0.05612 0.13489 0.15428 28 O -0.04961 0.13197 0.15396 29 O 0.00005 -0.00653 -0.32815 30 O 0.00017 -0.00539 0.50013 31 O -0.45326 0.00091 -0.65741 32 O 0.45328 0.00087 -0.65741 33 O -0.00130 -0.01751 0.03821 34 O 0.00157 0.01575 0.53833 35 O -0.00256 0.00085 -0.06867 36 O 0.00225 0.00103 -0.06957 37 O -0.00680 -0.07885 0.00401 38 O 0.00105 -0.01858 0.05239 39 O -0.00289 0.01557 0.01692 40 O 0.00225 0.01342 0.01389 41 O -0.00284 -0.09429 0.04737 42 O 0.01274 -0.08786 0.05434 43 O 0.00004 -0.00814 1.43525 44 O 0.00011 0.00361 1.41097 45 O 0.00014 0.00842 1.43844 46 Ru 0.00006 0.00004 1.59900 47 Ru -0.00024 0.04278 -2.39152 48 Ru -0.00034 -0.09160 0.34428 49 Ru -0.00030 0.02666 -0.53672 50 Ru -0.00252 -0.01665 -0.02058 51 Ru -0.00268 -0.04271 -0.03292 52 Ru 0.00123 -0.07607 0.01651 53 Ru -0.00379 0.07901 0.04003 54 Ru 0.00008 -0.00081 1.59821 55 Ru -0.00031 -0.04530 -2.39642 56 Ru -0.00147 -0.00526 0.28573 57 Ru 0.00003 0.04800 -0.31309 58 Ru -0.00289 0.01094 -0.02677 59 Ru 0.00030 0.04133 0.05236 60 Ti -0.00450 0.04681 0.21306 61 Ru 0.00008 0.00236 1.60886 62 Ru -0.00023 0.00101 -2.41724 63 Ru -0.00047 0.04601 0.30849 64 Ru 0.00005 -0.06949 -0.32337 65 Ru -0.00143 -0.01378 -0.03315 66 Ru 0.00001 -0.00788 0.05130 67 Ru 0.00306 0.07582 -0.02878 68 O -0.00846 0.05059 -0.00714 69 O 0.02706 0.04252 0.20879 70 O -0.00471 -0.04518 0.04699 71 O -0.16965 -0.05810 0.13509 72 Ti 0.00167 -0.05698 0.10509 73 Ti -0.00951 0.14269 0.02810 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O O Ti O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197166 -0.017476 20.171863 ( 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 -0.007676 0.086762 23.338676 ( 0.0000, 0.0000, 0.0000) 9 O 3.197628 -0.010200 22.756825 ( 0.0000, 0.0000, 0.0000) 10 O 1.250366 1.542695 21.344901 ( 0.0000, 0.0000, 0.0000) 11 O 5.143295 1.542113 21.341882 ( 0.0000, 0.0000, 0.0000) 12 O -0.001594 -0.011911 25.853378 ( 0.0000, 0.0000, 0.0000) 13 O 4.429360 1.555450 24.753283 ( 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 3.196553 3.114257 20.182253 ( 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 -0.007847 3.000355 23.342323 ( 0.0000, 0.0000, 0.0000) 23 O 3.198006 3.102804 22.577859 ( 0.0000, 0.0000, 0.0000) 24 O 1.227795 4.668954 21.432059 ( 0.0000, 0.0000, 0.0000) 25 O 5.166397 4.669386 21.430835 ( 0.0000, 0.0000, 0.0000) 26 O -0.002095 3.078529 25.845947 ( 0.0000, 0.0000, 0.0000) 27 O 4.509732 4.712330 24.748868 ( 0.0000, 0.0000, 0.0000) 28 O 1.882016 4.708940 24.743076 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197272 6.219394 20.167550 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002349 6.224104 23.531369 ( 0.0000, 0.0000, 0.0000) 38 O 3.197973 6.202025 22.774682 ( 0.0000, 0.0000, 0.0000) 39 O 1.240086 7.762900 21.424364 ( 0.0000, 0.0000, 0.0000) 40 O 5.154254 7.762658 21.423590 ( 0.0000, 0.0000, 0.0000) 41 O 4.466094 7.753345 24.675972 ( 0.0000, 0.0000, 0.0000) 42 O 1.927848 7.755122 24.663435 ( 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 -0.000855 0.006594 21.343400 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197237 1.543410 21.451258 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195235 0.069567 24.886001 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002459 1.525165 24.826648 ( 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 -0.000963 3.089463 21.351467 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197139 4.677891 21.473827 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196677 3.180538 25.134396 ( 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 -0.000617 6.219026 21.407676 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197055 7.759528 21.485571 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195523 6.224312 24.899601 ( 0.0000, 0.0000, 0.0000) 68 O 3.186311 6.278522 26.587991 ( 0.0000, 0.0000, 0.0000) 69 O 3.192423 3.120432 26.771023 ( 0.0000, 0.0000, 0.0000) 70 O 3.191904 -0.123188 26.563792 ( 0.0000, 0.0000, 0.0000) 71 O 1.961369 1.555144 24.750546 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001932 7.966587 24.424834 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001384 4.440234 24.454359 ( 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 18:51:12 -1.77 +inf -536.383018 3 1 iter: 2 18:52:07 -1.85 -2.33 -560.905947 3 1 iter: 3 18:53:03 -2.15 -1.45 -536.499894 3 1 iter: 4 18:53:58 -2.73 -2.42 -536.192453 3 1 iter: 5 18:54:54 -3.47 -2.96 -536.213450 3 1 iter: 6 18:55:49 -3.80 -2.91 -536.179220 3 1 iter: 7 18:56:44 -4.12 -3.10 -536.170792 3 1 iter: 8 18:57:39 -4.26 -3.13 -536.312015 2 1 iter: 9 18:58:34 -4.20 -2.56 -536.169185 2 1 iter: 10 18:59:30 -4.45 -3.31 -536.166102 2 1 iter: 11 19:00:25 -4.82 -3.40 -536.169850 3 1 iter: 12 19:01:20 -4.89 -3.45 -536.165738 3 1 iter: 13 19:02:15 -4.88 -3.48 -536.166160 3 1 iter: 14 19:03:10 -4.97 -3.65 -536.179051 2 1 iter: 15 19:04:05 -5.32 -3.29 -536.164984 2 1 iter: 16 19:05:01 -5.83 -3.56 -536.167906 2 1 iter: 17 19:05:56 -5.80 -3.98 -536.166710 2 1 iter: 18 19:06:51 -6.14 -3.82 -536.168984 2 1 iter: 19 19:07:46 -6.02 -3.87 -536.168251 2 1 iter: 20 19:08:41 -6.04 -4.18 -536.168193 2 1 iter: 21 19:09:36 -6.26 -4.34 -536.167874 2 1 iter: 22 19:10:31 -6.24 -4.36 -536.169020 2 1 iter: 23 19:11:26 -6.60 -4.30 -536.168341 2 1 iter: 24 19:12:21 -6.95 -4.61 -536.168933 2 1 iter: 25 19:13:16 -7.23 -4.26 -536.168369 2 1 iter: 26 19:14:12 -7.11 -4.63 -536.168185 2 1 iter: 27 19:15:07 -6.98 -4.85 -536.168293 2 1 iter: 28 19:16:02 -7.46 -4.84 -536.168150 2 1 Converged after 28 iterations. Dipole moment: (-55.234720, -43.866145, -0.460037) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.479138 Potential: -600.510235 External: +0.000000 XC: -399.020290 Entropy (-ST): -1.754862 Local: +24.760669 -------------------------- Free energy: -537.045581 Extrapolated: -536.168150 Dipole-layer corrected work functions: 5.683023, 7.078734 eV Fermi level: -6.38088 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49331 0.50319 0 335 -6.42718 0.40916 0 336 -6.37041 0.31590 0 337 -6.33366 0.25607 1 334 -6.43617 0.42320 1 335 -6.39414 0.35540 1 336 -6.37676 0.32646 1 337 -6.34180 0.26902 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=335, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00012 -0.01541 -0.30394 1 O 0.00017 0.01722 0.52064 2 O -0.45390 -0.00688 -0.65115 3 O 0.45394 -0.00685 -0.65105 4 O -0.00079 -0.01535 0.00576 5 O 0.00371 -0.19993 -0.25911 6 O -0.06871 -0.01033 -0.00051 7 O 0.06828 -0.01081 -0.00125 8 O 0.01919 0.13324 -0.26878 9 O 0.00284 0.05811 0.06570 10 O -0.08435 -0.00178 0.17231 11 O 0.08211 0.00875 0.17033 12 O 0.01034 -0.21884 0.03375 13 O 0.01453 -0.03559 0.09921 14 O -0.00009 0.01660 -0.30605 15 O 0.00045 -0.00045 0.56360 16 O -0.45314 0.00528 -0.65131 17 O 0.45316 0.00526 -0.65132 18 O 0.00319 0.01823 0.04406 19 O 0.00278 0.15212 -0.17560 20 O -0.04749 0.00619 -0.02046 21 O 0.04708 0.00669 -0.02204 22 O 0.02801 -0.13284 -0.28320 23 O -0.00136 -0.04364 -0.06341 24 O 0.00698 -0.01871 -0.01005 25 O -0.01077 -0.01676 -0.01453 26 O 0.00191 0.15371 0.06243 27 O -0.04835 0.11820 0.15962 28 O 0.04838 0.11598 0.15461 29 O 0.00002 -0.00721 -0.32891 30 O 0.00019 -0.00365 0.51251 31 O -0.45356 0.00030 -0.65711 32 O 0.45358 0.00028 -0.65711 33 O -0.00201 -0.00176 0.03051 34 O 0.00118 0.01147 0.46496 35 O -0.00560 0.00063 -0.06444 36 O 0.00533 0.00072 -0.06547 37 O -0.00098 -0.04998 -0.09473 38 O 0.00090 -0.02303 0.07237 39 O 0.02001 0.00041 0.01512 40 O -0.02196 -0.00164 0.00929 41 O -0.00324 -0.07391 0.03374 42 O -0.00796 -0.06179 0.04408 43 O 0.00005 -0.00711 1.43346 44 O 0.00008 0.00385 1.41019 45 O 0.00015 0.00804 1.43786 46 Ru 0.00005 0.00015 1.59593 47 Ru -0.00027 0.04201 -2.38954 48 Ru -0.00043 -0.10096 0.37384 49 Ru -0.00006 0.02323 -0.53034 50 Ru -0.00261 -0.01324 -0.06602 51 Ru -0.00350 -0.03975 -0.03715 52 Ru 0.00317 -0.20118 0.00365 53 Ru -0.00107 0.07678 -0.01706 54 Ru 0.00008 -0.00086 1.59497 55 Ru -0.00032 -0.04552 -2.39793 56 Ru -0.00192 0.00160 0.32882 57 Ru 0.00026 0.01689 -0.33319 58 Ru -0.00215 -0.02266 -0.04978 59 Ru -0.00108 0.02060 -0.02414 60 Ti -0.00378 0.06998 0.33398 61 Ru 0.00007 0.00251 1.60584 62 Ru -0.00025 0.00100 -2.41841 63 Ru -0.00058 0.03924 0.33196 64 Ru 0.00005 -0.03197 -0.34096 65 Ru -0.00102 0.00402 0.11595 66 Ru -0.00015 0.01419 0.03792 67 Ru 0.00113 0.06779 -0.04141 68 O -0.00530 0.04770 -0.00083 69 O 0.00299 0.05235 0.13670 70 O -0.00802 -0.08341 0.03851 71 O -0.00759 -0.02594 0.08763 72 Ti 0.00577 -0.12869 0.21693 73 Ti -0.00088 0.27566 0.18000 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O O Ti O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.197055 -0.020081 20.176858 ( 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 -0.007838 0.096796 23.341170 ( 0.0000, 0.0000, 0.0000) 9 O 3.197416 -0.007197 22.764618 ( 0.0000, 0.0000, 0.0000) 10 O 1.249244 1.542649 21.341517 ( 0.0000, 0.0000, 0.0000) 11 O 5.143834 1.542029 21.338739 ( 0.0000, 0.0000, 0.0000) 12 O -0.001342 -0.018240 25.846271 ( 0.0000, 0.0000, 0.0000) 13 O 4.434325 1.559592 24.777299 ( 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 3.196372 3.116322 20.190679 ( 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 -0.007257 2.995877 23.343886 ( 0.0000, 0.0000, 0.0000) 23 O 3.197638 3.101196 22.580628 ( 0.0000, 0.0000, 0.0000) 24 O 1.228563 4.665501 21.431421 ( 0.0000, 0.0000, 0.0000) 25 O 5.165256 4.665941 21.430435 ( 0.0000, 0.0000, 0.0000) 26 O -0.002392 3.083165 25.846033 ( 0.0000, 0.0000, 0.0000) 27 O 4.515010 4.716939 24.770518 ( 0.0000, 0.0000, 0.0000) 28 O 1.877065 4.713121 24.765298 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197209 6.218672 20.171407 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002703 6.214414 23.530555 ( 0.0000, 0.0000, 0.0000) 38 O 3.198061 6.198236 22.784852 ( 0.0000, 0.0000, 0.0000) 39 O 1.238703 7.763867 21.425716 ( 0.0000, 0.0000, 0.0000) 40 O 5.155381 7.763556 21.425046 ( 0.0000, 0.0000, 0.0000) 41 O 4.468687 7.749387 24.680655 ( 0.0000, 0.0000, 0.0000) 42 O 1.926552 7.750881 24.666831 ( 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 -0.001069 0.008016 21.343777 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196981 1.543628 21.453694 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195602 0.074035 24.891705 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002341 1.529633 24.849602 ( 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 -0.001173 3.087937 21.349873 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197039 4.679625 21.483709 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196697 3.183026 25.174318 ( 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 -0.000749 6.216789 21.390215 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196907 7.756568 21.492840 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195938 6.228141 24.914150 ( 0.0000, 0.0000, 0.0000) 68 O 3.186970 6.292741 26.601018 ( 0.0000, 0.0000, 0.0000) 69 O 3.192587 3.124267 26.805927 ( 0.0000, 0.0000, 0.0000) 70 O 3.191846 -0.140438 26.568729 ( 0.0000, 0.0000, 0.0000) 71 O 1.957048 1.559450 24.775652 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001870 7.960888 24.404154 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001537 4.450012 24.432393 ( 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 19:18:08 -1.54 +inf -536.246479 3 1 iter: 2 19:19:04 -2.16 -2.54 -542.692794 3 1 iter: 3 19:19:59 -2.56 -1.72 -536.214498 3 1 iter: 4 19:20:54 -3.38 -2.81 -536.236144 3 1 iter: 5 19:21:49 -3.80 -2.87 -536.198237 3 1 iter: 6 19:22:44 -4.00 -3.08 -536.187218 2 1 iter: 7 19:23:40 -4.41 -3.01 -536.190495 3 1 iter: 8 19:24:35 -4.36 -3.13 -536.250239 3 1 iter: 9 19:25:30 -4.28 -2.75 -536.183440 3 1 iter: 10 19:26:25 -4.64 -3.30 -536.184503 3 1 iter: 11 19:27:20 -4.79 -3.19 -536.188094 3 1 iter: 12 19:28:15 -4.73 -3.35 -536.189887 2 1 iter: 13 19:29:11 -4.93 -3.52 -536.183530 3 1 iter: 14 19:30:06 -5.33 -3.69 -536.189441 2 1 iter: 15 19:31:01 -5.91 -3.63 -536.187098 2 1 iter: 16 19:31:56 -5.65 -3.83 -536.183937 2 1 iter: 17 19:32:51 -6.06 -3.66 -536.187431 2 1 iter: 18 19:33:46 -6.01 -3.78 -536.186113 2 1 iter: 19 19:34:42 -5.95 -4.12 -536.184957 2 1 iter: 20 19:35:37 -6.08 -4.06 -536.185763 2 1 iter: 21 19:36:32 -6.08 -4.21 -536.187198 2 1 iter: 22 19:37:27 -6.33 -4.11 -536.185639 2 1 iter: 23 19:38:22 -6.76 -4.39 -536.186093 2 1 iter: 24 19:39:18 -6.99 -4.43 -536.186227 2 1 iter: 25 19:40:13 -7.31 -4.61 -536.186116 2 1 iter: 26 19:41:08 -7.43 -4.61 -536.185877 2 1 Converged after 26 iterations. Dipole moment: (-55.226399, -42.906900, -0.456844) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.383942 Potential: -599.587497 External: +0.000000 XC: -398.865869 Entropy (-ST): -1.748027 Local: +24.757561 -------------------------- Free energy: -537.059890 Extrapolated: -536.185877 Dipole-layer corrected work functions: 5.683091, 7.069115 eV Fermi level: -6.37610 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.48744 0.50183 0 335 -6.42103 0.40697 0 336 -6.37262 0.32752 0 337 -6.32877 0.25588 1 334 -6.43027 0.42147 1 335 -6.38958 0.35577 1 336 -6.37363 0.32921 1 337 -6.33462 0.26516 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=335, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00013 -0.01670 -0.30194 1 O 0.00021 0.01936 0.52970 2 O -0.45437 -0.00689 -0.65047 3 O 0.45441 -0.00686 -0.65036 4 O -0.00045 -0.00693 -0.02532 5 O 0.00307 -0.22057 -0.25327 6 O -0.07494 -0.00910 0.00953 7 O 0.07443 -0.00959 0.00849 8 O 0.03743 0.14244 -0.24768 9 O 0.00345 0.01520 0.03465 10 O -0.06504 0.00075 0.18451 11 O 0.06506 0.01307 0.18265 12 O 0.00840 -0.23772 0.05897 13 O -0.17802 -0.03012 0.07994 14 O -0.00011 0.01694 -0.30319 15 O 0.00050 -0.00103 0.57474 16 O -0.45351 0.00580 -0.65077 17 O 0.45356 0.00579 -0.65077 18 O 0.01023 -0.00564 -0.10259 19 O 0.00155 0.16416 -0.19288 20 O -0.05132 0.00431 -0.01452 21 O 0.05082 0.00488 -0.01634 22 O 0.02265 -0.16424 -0.28774 23 O -0.00073 -0.03196 -0.06293 24 O -0.00490 -0.00208 -0.01479 25 O 0.00248 0.00030 -0.02222 26 O 0.00120 0.11531 0.09226 27 O -0.13451 0.08176 0.13419 28 O 0.14061 0.08439 0.11345 29 O -0.00005 -0.00843 -0.33143 30 O 0.00022 -0.00188 0.52681 31 O -0.45354 -0.00030 -0.65639 32 O 0.45357 -0.00031 -0.65638 33 O -0.00361 0.01393 0.02111 34 O 0.00076 0.00890 0.35263 35 O -0.00861 0.00050 -0.05931 36 O 0.00834 0.00049 -0.06055 37 O 0.00438 0.03917 -0.20356 38 O -0.00062 -0.00699 0.04674 39 O 0.04035 -0.02149 0.01090 40 O -0.04328 -0.02266 0.00298 41 O 0.01757 -0.02391 -0.01196 42 O -0.04946 -0.01838 0.01946 43 O 0.00007 -0.00610 1.43078 44 O 0.00005 0.00434 1.40827 45 O 0.00016 0.00764 1.43699 46 Ru 0.00004 -0.00001 1.59403 47 Ru -0.00029 0.04130 -2.38511 48 Ru -0.00057 -0.11463 0.40497 49 Ru 0.00034 0.02001 -0.52992 50 Ru -0.00204 -0.01338 -0.07860 51 Ru -0.00392 -0.01377 -0.00869 52 Ru 0.00210 -0.23217 0.03476 53 Ru 0.00184 0.04158 -0.12581 54 Ru 0.00006 -0.00053 1.59289 55 Ru -0.00034 -0.04629 -2.39782 56 Ru -0.00223 0.01014 0.37430 57 Ru 0.00064 -0.01539 -0.35695 58 Ru -0.00075 -0.04216 -0.04103 59 Ru -0.00258 -0.02278 -0.08227 60 Ti -0.00406 0.11414 0.02510 61 Ru 0.00006 0.00253 1.60462 62 Ru -0.00028 0.00116 -2.41833 63 Ru -0.00075 0.03310 0.35868 64 Ru 0.00019 0.00780 -0.36285 65 Ru -0.00018 0.01698 0.29172 66 Ru -0.00050 0.02913 0.02046 67 Ru -0.00150 0.01659 -0.00378 68 O -0.01518 0.01010 -0.00466 69 O -0.01005 0.04852 0.24094 70 O -0.01888 -0.07277 0.01155 71 O 0.16912 -0.02948 0.06948 72 Ti 0.01007 -0.09059 0.35433 73 Ti 0.00571 0.28589 0.33620 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O O Ti O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197055 -0.020155 20.176690 ( 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 -0.007248 0.096775 23.336333 ( 0.0000, 0.0000, 0.0000) 9 O 3.197503 -0.006068 22.765456 ( 0.0000, 0.0000, 0.0000) 10 O 1.246925 1.542755 21.346446 ( 0.0000, 0.0000, 0.0000) 11 O 5.146103 1.542337 21.343692 ( 0.0000, 0.0000, 0.0000) 12 O -0.001152 -0.024213 25.847317 ( 0.0000, 0.0000, 0.0000) 13 O 4.435306 1.557264 24.778511 ( 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 3.196525 3.116645 20.191047 ( 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 -0.006728 2.995419 23.338682 ( 0.0000, 0.0000, 0.0000) 23 O 3.197636 3.100044 22.577093 ( 0.0000, 0.0000, 0.0000) 24 O 1.228688 4.664987 21.431071 ( 0.0000, 0.0000, 0.0000) 25 O 5.165069 4.665477 21.429949 ( 0.0000, 0.0000, 0.0000) 26 O -0.002331 3.088094 25.848642 ( 0.0000, 0.0000, 0.0000) 27 O 4.514268 4.720691 24.773655 ( 0.0000, 0.0000, 0.0000) 28 O 1.877902 4.716897 24.768090 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197140 6.218574 20.172151 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002749 6.214242 23.528603 ( 0.0000, 0.0000, 0.0000) 38 O 3.198062 6.198191 22.785781 ( 0.0000, 0.0000, 0.0000) 39 O 1.239219 7.763852 21.426136 ( 0.0000, 0.0000, 0.0000) 40 O 5.154822 7.763495 21.425298 ( 0.0000, 0.0000, 0.0000) 41 O 4.468768 7.747201 24.681170 ( 0.0000, 0.0000, 0.0000) 42 O 1.926173 7.748851 24.667998 ( 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 -0.001117 0.007318 21.342694 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196907 1.542520 21.452867 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195636 0.070177 24.892153 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002362 1.530706 24.845603 ( 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 -0.001201 3.087867 21.349216 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197013 4.680035 21.482942 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196550 3.185086 25.176214 ( 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 -0.000762 6.216850 21.394687 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196908 7.757011 21.493481 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195930 6.229396 24.912762 ( 0.0000, 0.0000, 0.0000) 68 O 3.186700 6.292793 26.598929 ( 0.0000, 0.0000, 0.0000) 69 O 3.192655 3.125444 26.810035 ( 0.0000, 0.0000, 0.0000) 70 O 3.191574 -0.141565 26.569389 ( 0.0000, 0.0000, 0.0000) 71 O 1.956036 1.557225 24.776851 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001755 7.961848 24.409542 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001595 4.452934 24.436362 ( 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 19:43:14 -2.87 +inf -536.268609 3 1 iter: 2 19:44:09 -2.63 -2.67 -540.484367 3 1 iter: 3 19:45:04 -2.65 -1.86 -536.909906 3 1 iter: 4 19:45:59 -3.34 -2.13 -536.238481 3 1 iter: 5 19:46:55 -3.91 -2.93 -536.226712 3 1 iter: 6 19:47:50 -4.42 -3.11 -536.204173 3 1 iter: 7 19:48:45 -5.11 -3.49 -536.205197 3 1 iter: 8 19:49:41 -5.18 -3.61 -536.204089 2 1 iter: 9 19:50:36 -5.32 -3.57 -536.204015 2 1 iter: 10 19:51:31 -5.34 -3.68 -536.199729 2 1 iter: 11 19:52:26 -5.76 -3.79 -536.203214 2 1 iter: 12 19:53:21 -5.73 -3.83 -536.200474 2 1 iter: 13 19:54:16 -5.85 -3.90 -536.200453 2 1 iter: 14 19:55:11 -6.12 -3.99 -536.200175 2 1 iter: 15 19:56:07 -6.36 -4.14 -536.201123 2 1 iter: 16 19:57:02 -6.78 -4.40 -536.200404 2 1 iter: 17 19:57:57 -7.10 -4.21 -536.201386 2 1 iter: 18 19:58:52 -7.31 -4.46 -536.201239 2 1 iter: 19 19:59:48 -7.37 -4.50 -536.200927 2 1 iter: 20 20:00:43 -7.36 -4.33 -536.200979 2 1 iter: 21 20:01:38 -7.21 -4.54 -536.201550 2 1 iter: 22 20:02:33 -7.37 -4.64 -536.201213 2 1 iter: 23 20:03:28 -7.43 -4.82 -536.201252 2 1 Converged after 23 iterations. Dipole moment: (-55.298210, -42.145037, -0.460011) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.367776 Potential: -598.779775 External: +0.000000 XC: -398.682563 Entropy (-ST): -1.746677 Local: +24.766648 -------------------------- Free energy: -537.074591 Extrapolated: -536.201252 Dipole-layer corrected work functions: 5.683038, 7.078673 eV Fermi level: -6.38086 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49148 0.50095 0 335 -6.42468 0.40523 0 336 -6.37581 0.32492 0 337 -6.33374 0.25623 1 334 -6.43441 0.42051 1 335 -6.39420 0.35554 1 336 -6.37871 0.32976 1 337 -6.33941 0.26523 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=335, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00013 -0.01772 -0.30272 1 O 0.00018 0.01987 0.53011 2 O -0.45423 -0.00691 -0.65017 3 O 0.45426 -0.00688 -0.65006 4 O -0.00043 -0.00164 -0.02742 5 O 0.00256 -0.21608 -0.26503 6 O -0.07484 -0.00853 0.01192 7 O 0.07438 -0.00894 0.01093 8 O 0.02689 0.06722 -0.11936 9 O 0.00245 -0.00194 0.03382 10 O -0.02552 -0.00714 0.13292 11 O 0.02217 -0.00082 0.13124 12 O 0.00636 -0.15221 -0.01407 13 O -0.21242 -0.00769 0.06998 14 O -0.00012 0.01803 -0.30381 15 O 0.00040 -0.00106 0.57512 16 O -0.45358 0.00553 -0.65077 17 O 0.45364 0.00552 -0.65076 18 O 0.00817 -0.01916 -0.12298 19 O 0.00128 0.15780 -0.20135 20 O -0.05208 0.00413 -0.01370 21 O 0.05161 0.00459 -0.01554 22 O 0.00800 -0.06060 -0.10219 23 O -0.00081 -0.02175 -0.01304 24 O -0.00729 0.00599 -0.00951 25 O 0.00507 0.00783 -0.01660 26 O 0.00221 0.05432 0.02135 27 O -0.09721 0.02802 0.11472 28 O 0.10660 0.05293 0.10620 29 O -0.00008 -0.00863 -0.32912 30 O 0.00026 -0.00203 0.52762 31 O -0.45360 -0.00004 -0.65641 32 O 0.45365 -0.00006 -0.65639 33 O -0.00399 0.01818 0.01287 34 O 0.00077 0.00973 0.39219 35 O -0.00861 0.00010 -0.05887 36 O 0.00832 0.00014 -0.06023 37 O 0.00520 0.03710 -0.14682 38 O -0.00089 -0.01144 0.02892 39 O 0.03735 -0.02571 0.01458 40 O -0.04011 -0.02624 0.00783 41 O 0.02020 0.00026 -0.02931 42 O -0.05046 -0.00374 0.00329 43 O 0.00007 -0.00631 1.43138 44 O 0.00006 0.00451 1.40825 45 O 0.00016 0.00762 1.43805 46 Ru 0.00003 0.00019 1.59503 47 Ru -0.00028 0.04159 -2.38313 48 Ru -0.00048 -0.11675 0.39717 49 Ru 0.00038 0.02109 -0.53966 50 Ru -0.00132 -0.01324 -0.04071 51 Ru -0.00279 -0.00881 0.01879 52 Ru -0.00005 -0.14244 0.03068 53 Ru 0.00413 0.00778 -0.08640 54 Ru 0.00005 -0.00076 1.59367 55 Ru -0.00037 -0.04739 -2.39539 56 Ru -0.00175 0.01137 0.37335 57 Ru 0.00063 -0.00354 -0.35406 58 Ru -0.00005 -0.02922 -0.01218 59 Ru -0.00257 -0.03335 -0.07103 60 Ti -0.00253 0.06778 0.11439 61 Ru 0.00005 0.00257 1.60538 62 Ru -0.00030 0.00185 -2.41676 63 Ru -0.00082 0.03395 0.36191 64 Ru 0.00027 -0.00504 -0.36175 65 Ru -0.00019 0.01367 0.21334 66 Ru -0.00101 0.02962 0.01895 67 Ru -0.00276 -0.00609 -0.00102 68 O -0.00897 0.02191 0.04739 69 O -0.01667 0.05086 0.11388 70 O -0.01660 -0.08642 0.01953 71 O 0.20524 -0.00663 0.05906 72 Ti 0.01097 0.02581 0.26664 73 Ti 0.00695 0.13084 0.25364 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O O Ti O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197026 -0.020736 20.176900 ( 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 -0.006036 0.098889 23.329786 ( 0.0000, 0.0000, 0.0000) 9 O 3.197622 -0.004157 22.768831 ( 0.0000, 0.0000, 0.0000) 10 O 1.243554 1.542667 21.354645 ( 0.0000, 0.0000, 0.0000) 11 O 5.149174 1.542574 21.351951 ( 0.0000, 0.0000, 0.0000) 12 O -0.000741 -0.035572 25.845776 ( 0.0000, 0.0000, 0.0000) 13 O 4.432563 1.555185 24.786442 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196851 3.116925 20.190283 ( 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 -0.005924 2.994362 23.332459 ( 0.0000, 0.0000, 0.0000) 23 O 3.197551 3.097763 22.573801 ( 0.0000, 0.0000, 0.0000) 24 O 1.228871 4.663778 21.430289 ( 0.0000, 0.0000, 0.0000) 25 O 5.164683 4.664374 21.428883 ( 0.0000, 0.0000, 0.0000) 26 O -0.002245 3.095977 25.851724 ( 0.0000, 0.0000, 0.0000) 27 O 4.512430 4.726390 24.784354 ( 0.0000, 0.0000, 0.0000) 28 O 1.880228 4.723409 24.778393 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196938 6.218728 20.174229 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002774 6.212745 23.522871 ( 0.0000, 0.0000, 0.0000) 38 O 3.198057 6.197076 22.789435 ( 0.0000, 0.0000, 0.0000) 39 O 1.240391 7.763405 21.427372 ( 0.0000, 0.0000, 0.0000) 40 O 5.153484 7.762966 21.426196 ( 0.0000, 0.0000, 0.0000) 41 O 4.469702 7.743786 24.681761 ( 0.0000, 0.0000, 0.0000) 42 O 1.924449 7.745341 24.669966 ( 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 -0.001243 0.006376 21.341291 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196709 1.540973 21.453069 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195718 0.063862 24.894613 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002252 1.532930 24.842995 ( 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 -0.001273 3.087053 21.348424 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196904 4.680023 21.482617 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196308 3.189051 25.189326 ( 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 -0.000807 6.216676 21.400742 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196853 7.757650 21.496233 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195924 6.231432 24.913814 ( 0.0000, 0.0000, 0.0000) 68 O 3.186332 6.296269 26.600339 ( 0.0000, 0.0000, 0.0000) 69 O 3.192367 3.128987 26.823679 ( 0.0000, 0.0000, 0.0000) 70 O 3.190861 -0.148481 26.571834 ( 0.0000, 0.0000, 0.0000) 71 O 1.958742 1.555304 24.784830 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001339 7.963463 24.418030 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001547 4.460417 24.442339 ( 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 20:05:33 -2.31 +inf -536.706782 3 1 iter: 2 20:06:29 -1.74 -2.26 -575.150453 3 1 iter: 3 20:07:24 -2.21 -1.33 -540.763139 3 1 iter: 4 20:08:20 -2.13 -1.88 -536.526975 3 1 iter: 5 20:09:15 -2.93 -2.35 -536.317489 3 1 iter: 6 20:10:10 -3.57 -2.69 -536.245555 3 1 iter: 7 20:11:05 -3.69 -3.09 -536.219615 3 1 iter: 8 20:12:00 -4.41 -2.96 -536.245071 3 1 iter: 9 20:12:55 -4.44 -3.09 -536.227748 3 1 iter: 10 20:13:50 -4.50 -3.40 -536.220853 2 1 iter: 11 20:14:46 -4.85 -3.58 -536.230358 3 1 iter: 12 20:15:41 -5.03 -3.26 -536.221849 2 1 iter: 13 20:16:37 -4.98 -3.72 -536.217924 3 1 iter: 14 20:17:32 -5.42 -3.75 -536.225190 3 1 iter: 15 20:18:27 -5.38 -3.61 -536.219742 2 1 iter: 16 20:19:22 -5.47 -4.02 -536.218555 2 1 iter: 17 20:20:18 -6.01 -3.90 -536.222035 2 1 iter: 18 20:21:13 -6.04 -3.78 -536.219583 2 1 iter: 19 20:22:08 -6.41 -4.11 -536.219116 2 1 iter: 20 20:23:03 -6.48 -4.08 -536.220226 2 1 iter: 21 20:23:59 -6.60 -4.20 -536.220104 2 1 iter: 22 20:24:54 -6.55 -4.46 -536.219668 2 1 iter: 23 20:25:50 -6.58 -4.36 -536.220707 2 1 iter: 24 20:26:44 -7.07 -4.34 -536.220341 2 1 iter: 25 20:27:40 -7.20 -4.64 -536.220111 2 1 iter: 26 20:28:35 -7.42 -4.75 -536.220214 2 1 Converged after 26 iterations. Dipole moment: (-55.452605, -40.483607, -0.463559) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.516774 Potential: -597.299705 External: +0.000000 XC: -398.354578 Entropy (-ST): -1.742795 Local: +24.788693 -------------------------- Free energy: -537.091611 Extrapolated: -536.220214 Dipole-layer corrected work functions: 5.683232, 7.089631 eV Fermi level: -6.38643 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49588 0.49948 0 335 -6.42877 0.40287 0 336 -6.38052 0.32348 0 337 -6.33830 0.25462 1 334 -6.43912 0.41917 1 335 -6.39969 0.35540 1 336 -6.38488 0.33075 1 337 -6.34672 0.26801 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00011 -0.01871 -0.30393 1 O 0.00016 0.02044 0.53152 2 O -0.45396 -0.00705 -0.65087 3 O 0.45398 -0.00705 -0.65077 4 O -0.00045 0.00863 -0.02615 5 O 0.00161 -0.21274 -0.27331 6 O -0.07395 -0.00916 0.01377 7 O 0.07352 -0.00932 0.01297 8 O 0.01779 -0.05006 0.08600 9 O 0.00082 -0.03115 0.02716 10 O 0.03855 -0.00526 0.04124 11 O -0.03335 -0.01092 0.04415 12 O 0.00267 0.01324 -0.03262 13 O -0.16790 0.00955 0.06566 14 O -0.00011 0.01914 -0.30433 15 O 0.00018 -0.00067 0.57513 16 O -0.45386 0.00534 -0.65158 17 O 0.45394 0.00535 -0.65156 18 O 0.00268 -0.03637 -0.10735 19 O 0.00107 0.14694 -0.20789 20 O -0.05256 0.00529 -0.01354 21 O 0.05204 0.00542 -0.01530 22 O -0.00626 0.12130 0.17367 23 O -0.00112 0.00805 0.00574 24 O -0.01467 0.01309 -0.00548 25 O 0.01276 0.01437 -0.01284 26 O 0.00515 -0.01039 -0.04416 27 O -0.00962 -0.06080 0.05367 28 O 0.00462 -0.04196 0.06144 29 O -0.00014 -0.00957 -0.32822 30 O 0.00035 -0.00242 0.52909 31 O -0.45380 0.00020 -0.65731 32 O 0.45388 0.00018 -0.65728 33 O -0.00506 0.01951 0.00566 34 O 0.00091 0.01221 0.43106 35 O -0.00814 -0.00083 -0.05888 36 O 0.00772 -0.00070 -0.06049 37 O 0.00388 0.03816 -0.04957 38 O -0.00108 -0.01791 -0.00450 39 O 0.01676 -0.02806 0.01127 40 O -0.01915 -0.02746 0.00727 41 O 0.01424 0.01967 -0.04994 42 O -0.03362 0.01314 -0.01756 43 O 0.00005 -0.00755 1.43021 44 O 0.00009 0.00523 1.40635 45 O 0.00015 0.00804 1.43715 46 Ru 0.00000 -0.00004 1.59598 47 Ru -0.00027 0.04236 -2.38378 48 Ru -0.00040 -0.12181 0.39386 49 Ru 0.00058 0.02308 -0.55373 50 Ru -0.00054 -0.01600 0.02523 51 Ru -0.00109 -0.00165 0.05194 52 Ru -0.00360 -0.00415 0.06297 53 Ru 0.00442 -0.03677 -0.08013 54 Ru 0.00002 -0.00040 1.59423 55 Ru -0.00042 -0.04889 -2.39554 56 Ru -0.00078 0.01284 0.36757 57 Ru 0.00070 0.01236 -0.35081 58 Ru -0.00041 -0.00565 0.04342 59 Ru -0.00195 -0.05164 -0.05367 60 Ti 0.00073 0.00485 0.09743 61 Ru 0.00004 0.00245 1.60632 62 Ru -0.00034 0.00250 -2.41797 63 Ru -0.00114 0.03676 0.37585 64 Ru 0.00059 -0.02148 -0.36127 65 Ru -0.00097 0.00513 0.10055 66 Ru -0.00122 0.02181 0.00488 67 Ru -0.00099 -0.02623 0.07903 68 O -0.01418 0.03401 0.03612 69 O -0.02196 0.06193 0.08220 70 O -0.00711 -0.10539 0.01742 71 O 0.16768 0.01424 0.03733 72 Ti 0.00252 0.19332 0.11839 73 Ti 0.00841 -0.09956 0.13379 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O O Ti O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196993 -0.021113 20.177130 ( 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 -0.005189 0.100158 23.329269 ( 0.0000, 0.0000, 0.0000) 9 O 3.197671 -0.003547 22.771437 ( 0.0000, 0.0000, 0.0000) 10 O 1.242878 1.542614 21.358341 ( 0.0000, 0.0000, 0.0000) 11 O 5.149787 1.542561 21.355755 ( 0.0000, 0.0000, 0.0000) 12 O -0.000497 -0.040607 25.843406 ( 0.0000, 0.0000, 0.0000) 13 O 4.428663 1.555106 24.793715 ( 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 3.197029 3.116612 20.188817 ( 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 -0.005620 2.995588 23.333248 ( 0.0000, 0.0000, 0.0000) 23 O 3.197466 3.096746 22.573674 ( 0.0000, 0.0000, 0.0000) 24 O 1.228829 4.663103 21.429729 ( 0.0000, 0.0000, 0.0000) 25 O 5.164572 4.663771 21.428102 ( 0.0000, 0.0000, 0.0000) 26 O -0.002147 3.099456 25.851950 ( 0.0000, 0.0000, 0.0000) 27 O 4.511652 4.727793 24.791728 ( 0.0000, 0.0000, 0.0000) 28 O 1.881136 4.725385 24.785776 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196753 6.219059 20.175783 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002765 6.211640 23.518629 ( 0.0000, 0.0000, 0.0000) 38 O 3.198046 6.195885 22.791896 ( 0.0000, 0.0000, 0.0000) 39 O 1.241009 7.762779 21.428249 ( 0.0000, 0.0000, 0.0000) 40 O 5.152731 7.762308 21.426874 ( 0.0000, 0.0000, 0.0000) 41 O 4.470592 7.742496 24.681229 ( 0.0000, 0.0000, 0.0000) 42 O 1.922959 7.743854 24.670452 ( 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 -0.001328 0.005879 21.341613 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196579 1.540577 21.454548 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195721 0.061649 24.897605 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.002126 1.533934 24.842297 ( 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 -0.001334 3.086438 21.349080 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196817 4.679005 21.482717 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196208 3.190715 25.199506 ( 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 -0.000853 6.216394 21.403111 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196797 7.757991 21.498236 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195948 6.231797 24.917233 ( 0.0000, 0.0000, 0.0000) 68 O 3.185952 6.299706 26.603040 ( 0.0000, 0.0000, 0.0000) 69 O 3.191874 3.132063 26.834778 ( 0.0000, 0.0000, 0.0000) 70 O 3.190433 -0.154889 26.573609 ( 0.0000, 0.0000, 0.0000) 71 O 1.962680 1.555337 24.791636 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001121 7.965201 24.423391 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001382 4.464885 24.446814 ( 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 20:30:41 -2.68 +inf -536.292059 3 1 iter: 2 20:31:36 -2.42 -2.61 -543.826448 4 1 iter: 3 20:32:31 -2.57 -1.71 -536.464131 3 1 iter: 4 20:33:27 -3.21 -2.41 -536.278563 3 1 iter: 5 20:34:22 -4.01 -2.87 -536.253782 3 1 iter: 6 20:35:17 -4.36 -3.13 -536.236091 3 1 iter: 7 20:36:13 -4.73 -3.48 -536.231513 2 1 iter: 8 20:37:08 -4.97 -3.66 -536.231279 2 1 iter: 9 20:38:03 -5.08 -3.73 -536.227474 2 1 iter: 10 20:38:58 -5.49 -3.72 -536.231419 2 1 iter: 11 20:39:54 -5.68 -3.62 -536.231558 3 1 iter: 12 20:40:49 -5.53 -3.80 -536.226903 3 1 iter: 13 20:41:44 -5.73 -3.87 -536.229443 2 1 iter: 14 20:42:39 -6.13 -4.19 -536.228130 2 1 iter: 15 20:43:35 -6.55 -4.20 -536.229264 2 1 iter: 16 20:44:30 -6.85 -4.40 -536.228742 2 1 iter: 17 20:45:25 -6.82 -4.50 -536.228664 2 1 iter: 18 20:46:20 -6.93 -4.37 -536.229120 2 1 iter: 19 20:47:16 -6.94 -4.60 -536.229067 2 1 iter: 20 20:48:11 -7.25 -4.83 -536.228794 2 1 iter: 21 20:49:06 -7.41 -4.73 -536.229261 2 1 Converged after 21 iterations. Dipole moment: (-55.550559, -39.557316, -0.463834) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.707164 Potential: -596.666584 External: +0.000000 XC: -398.203956 Entropy (-ST): -1.740077 Local: +24.804153 -------------------------- Free energy: -537.099299 Extrapolated: -536.229261 Dipole-layer corrected work functions: 5.682935, 7.090168 eV Fermi level: -6.38655 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49582 0.49926 0 335 -6.42878 0.40268 0 336 -6.38093 0.32396 0 337 -6.33656 0.25171 1 334 -6.43928 0.41923 1 335 -6.40011 0.35590 1 336 -6.38506 0.33085 1 337 -6.34850 0.27067 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00010 -0.01792 -0.30560 1 O 0.00015 0.02045 0.53299 2 O -0.45383 -0.00716 -0.65012 3 O 0.45384 -0.00717 -0.65003 4 O -0.00039 0.01555 -0.01856 5 O 0.00096 -0.21149 -0.26129 6 O -0.07319 -0.01026 0.01373 7 O 0.07276 -0.01027 0.01302 8 O 0.01309 -0.07590 0.11729 9 O 0.00024 -0.03459 0.03885 10 O 0.05106 0.00011 0.01099 11 O -0.04318 -0.00570 0.01943 12 O 0.00012 0.06254 0.01629 13 O -0.06993 0.01298 0.06789 14 O -0.00012 0.01833 -0.30536 15 O 0.00005 -0.00026 0.57470 16 O -0.45395 0.00532 -0.65079 17 O 0.45405 0.00533 -0.65076 18 O -0.00033 -0.04062 -0.07029 19 O 0.00095 0.13837 -0.19607 20 O -0.05304 0.00693 -0.01327 21 O 0.05247 0.00680 -0.01503 22 O -0.00408 0.16510 0.20848 23 O -0.00106 0.01890 -0.00033 24 O -0.01594 0.01030 -0.00258 25 O 0.01311 0.01117 -0.01109 26 O 0.00638 -0.04210 -0.03816 27 O 0.01118 -0.05917 0.04139 28 O -0.01500 -0.06105 0.04392 29 O -0.00019 -0.01060 -0.32884 30 O 0.00045 -0.00279 0.53010 31 O -0.45385 0.00029 -0.65658 32 O 0.45397 0.00026 -0.65653 33 O -0.00519 0.01198 0.01052 34 O 0.00098 0.01353 0.43782 35 O -0.00836 -0.00172 -0.05862 36 O 0.00782 -0.00151 -0.06049 37 O 0.00179 0.03150 -0.01005 38 O -0.00110 -0.02895 -0.01604 39 O 0.00308 -0.02462 0.01129 40 O -0.00579 -0.02338 0.00881 41 O -0.00464 0.00815 -0.04690 42 O -0.00662 0.00379 -0.01721 43 O 0.00005 -0.00830 1.43290 44 O 0.00011 0.00550 1.40888 45 O 0.00014 0.00842 1.43950 46 Ru -0.00001 0.00004 1.59604 47 Ru -0.00026 0.04295 -2.38198 48 Ru -0.00038 -0.12367 0.40023 49 Ru 0.00076 0.02443 -0.55374 50 Ru 0.00136 -0.01448 0.04625 51 Ru 0.00072 -0.01686 0.05185 52 Ru -0.00469 0.03918 0.05239 53 Ru 0.00340 -0.02828 -0.06312 54 Ru -0.00000 -0.00034 1.59408 55 Ru -0.00047 -0.04937 -2.39245 56 Ru -0.00020 0.01171 0.36318 57 Ru 0.00076 0.01866 -0.34597 58 Ru -0.00024 0.00822 0.06177 59 Ru -0.00150 -0.03087 -0.04018 60 Ti 0.00139 -0.00804 0.14295 61 Ru 0.00003 0.00228 1.60628 62 Ru -0.00040 0.00251 -2.41505 63 Ru -0.00148 0.03968 0.38999 64 Ru 0.00087 -0.02774 -0.35791 65 Ru -0.00130 0.00158 0.06339 66 Ru -0.00135 0.01075 -0.00354 67 Ru -0.00104 -0.02445 0.06313 68 O -0.01972 0.04797 0.05399 69 O -0.00532 0.06834 0.02444 70 O 0.00226 -0.10669 0.03138 71 O 0.09085 0.01835 0.04976 72 Ti -0.00127 0.22038 0.04867 73 Ti 0.00652 -0.18276 0.07803 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O Ti O ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196873 -0.022400 20.178916 ( 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 -0.002923 0.105386 23.331040 ( 0.0000, 0.0000, 0.0000) 9 O 3.197721 -0.002054 22.781009 ( 0.0000, 0.0000, 0.0000) 10 O 1.242230 1.542604 21.365856 ( 0.0000, 0.0000, 0.0000) 11 O 5.150330 1.542553 21.363875 ( 0.0000, 0.0000, 0.0000) 12 O 0.000109 -0.052653 25.837097 ( 0.0000, 0.0000, 0.0000) 13 O 4.420225 1.556704 24.820264 ( 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 3.115536 20.186444 ( 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 -0.004707 3.000027 23.339323 ( 0.0000, 0.0000, 0.0000) 23 O 3.197127 3.094423 22.574356 ( 0.0000, 0.0000, 0.0000) 24 O 1.228574 4.660621 21.428148 ( 0.0000, 0.0000, 0.0000) 25 O 5.164270 4.661477 21.425860 ( 0.0000, 0.0000, 0.0000) 26 O -0.001868 3.107395 25.852167 ( 0.0000, 0.0000, 0.0000) 27 O 4.511338 4.731300 24.816819 ( 0.0000, 0.0000, 0.0000) 28 O 1.881856 4.729617 24.810885 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196176 6.219800 20.181012 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002840 6.206839 23.507702 ( 0.0000, 0.0000, 0.0000) 38 O 3.198018 6.191091 22.800367 ( 0.0000, 0.0000, 0.0000) 39 O 1.241983 7.761045 21.430956 ( 0.0000, 0.0000, 0.0000) 40 O 5.151284 7.760517 21.429104 ( 0.0000, 0.0000, 0.0000) 41 O 4.473184 7.738438 24.680280 ( 0.0000, 0.0000, 0.0000) 42 O 1.919132 7.739178 24.672135 ( 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 -0.001532 0.004942 21.343557 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196229 1.539328 21.460056 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195735 0.058954 24.907685 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001730 1.537438 24.847037 ( 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 -0.001546 3.084699 21.351616 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196545 4.676618 21.485267 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196010 3.195463 25.238560 ( 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 -0.001033 6.215059 21.404888 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196585 7.757913 21.505054 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196105 6.233004 24.931188 ( 0.0000, 0.0000, 0.0000) 68 O 3.184687 6.313506 26.615423 ( 0.0000, 0.0000, 0.0000) 69 O 3.190941 3.142094 26.872773 ( 0.0000, 0.0000, 0.0000) 70 O 3.189548 -0.177750 26.580088 ( 0.0000, 0.0000, 0.0000) 71 O 1.972161 1.557306 24.817230 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000652 7.971064 24.430785 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000903 4.475243 24.452659 ( 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 20:51:12 -1.67 +inf -537.601047 3 1 iter: 2 20:52:07 -1.11 -1.98 -663.379196 31 1 iter: 3 20:53:02 -1.59 -1.09 -547.442382 37 1 iter: 4 20:53:57 -1.62 -1.64 -536.746580 3 1 iter: 5 20:54:52 -2.39 -2.26 -536.559936 4 1 iter: 6 20:55:48 -3.02 -2.39 -536.387516 3 1 iter: 7 20:56:43 -2.83 -2.64 -536.492729 3 1 iter: 8 20:57:38 -3.51 -2.38 -536.269168 3 1 iter: 9 20:58:33 -3.93 -3.09 -536.284445 3 1 iter: 10 20:59:29 -3.82 -2.93 -536.248378 3 1 iter: 11 21:00:24 -3.84 -3.00 -536.251608 2 1 iter: 12 21:01:19 -4.18 -3.30 -536.254640 3 1 iter: 13 21:02:15 -4.47 -3.33 -536.250600 3 1 iter: 14 21:03:10 -4.79 -3.35 -536.246919 2 1 iter: 15 21:04:05 -4.52 -3.51 -536.253942 2 1 iter: 16 21:05:00 -4.51 -3.36 -536.244085 2 1 iter: 17 21:05:55 -5.02 -3.65 -536.245633 2 1 iter: 18 21:06:51 -5.39 -3.83 -536.247093 3 1 iter: 19 21:07:46 -5.55 -3.69 -536.245131 3 1 iter: 20 21:08:41 -5.58 -3.89 -536.244065 2 1 iter: 21 21:09:36 -5.76 -3.72 -536.247179 2 1 iter: 22 21:10:31 -5.80 -4.10 -536.245754 2 1 iter: 23 21:11:26 -5.81 -4.11 -536.245341 2 1 iter: 24 21:12:21 -5.97 -4.06 -536.246454 2 1 iter: 25 21:13:17 -6.11 -4.37 -536.246933 2 1 iter: 26 21:14:12 -6.42 -4.16 -536.246140 2 1 iter: 27 21:15:07 -6.75 -4.40 -536.246934 2 1 iter: 28 21:16:02 -7.04 -4.54 -536.246896 2 1 iter: 29 21:16:57 -7.25 -4.53 -536.246555 2 1 iter: 30 21:17:52 -7.44 -4.79 -536.246949 2 1 Converged after 30 iterations. Dipole moment: (-55.808025, -37.253898, -0.463001) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.483497 Potential: -594.895700 External: +0.000000 XC: -397.823205 Entropy (-ST): -1.734655 Local: +24.855787 -------------------------- Free energy: -537.114277 Extrapolated: -536.246949 Dipole-layer corrected work functions: 5.682827, 7.087533 eV Fermi level: -6.38518 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49324 0.49774 0 335 -6.42645 0.40115 0 336 -6.38267 0.32916 0 337 -6.33107 0.24528 1 334 -6.43733 0.41833 1 335 -6.39948 0.35713 1 336 -6.38424 0.33177 1 337 -6.35062 0.27630 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=335, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00009 -0.01475 -0.30665 1 O 0.00015 0.02071 0.54016 2 O -0.45308 -0.00738 -0.65094 3 O 0.45307 -0.00742 -0.65084 4 O 0.00043 0.02549 -0.00841 5 O -0.00083 -0.21324 -0.21794 6 O -0.07170 -0.01309 0.01296 7 O 0.07128 -0.01278 0.01223 8 O -0.00489 -0.08106 0.15459 9 O -0.00137 -0.03287 0.04004 10 O 0.05771 0.00929 -0.04294 11 O -0.05629 0.00708 -0.04239 12 O -0.00206 0.14152 0.13052 13 O 0.04867 0.03112 -0.03526 14 O -0.00011 0.01516 -0.30459 15 O -0.00022 0.00092 0.57670 16 O -0.45363 0.00534 -0.65158 17 O 0.45377 0.00537 -0.65150 18 O -0.00593 -0.05007 0.01384 19 O 0.00014 0.11882 -0.15705 20 O -0.05532 0.01077 -0.01134 21 O 0.05458 0.01004 -0.01334 22 O 0.00765 0.21120 0.20775 23 O 0.00066 0.04364 -0.00935 24 O -0.01788 0.00557 0.00459 25 O 0.01366 0.00420 -0.00548 26 O 0.00749 -0.15678 0.01401 27 O 0.07561 -0.06901 -0.00115 28 O -0.06651 -0.07831 -0.02808 29 O -0.00029 -0.01396 -0.32813 30 O 0.00076 -0.00352 0.53649 31 O -0.45333 0.00034 -0.65747 32 O 0.45353 0.00032 -0.65736 33 O 0.00062 -0.00328 -0.00994 34 O 0.00098 0.01601 0.44183 35 O -0.00882 -0.00419 -0.05782 36 O 0.00795 -0.00373 -0.06043 37 O -0.00481 0.01538 0.10118 38 O -0.00191 -0.02076 -0.06888 39 O -0.02764 -0.01330 0.00977 40 O 0.02290 -0.01034 0.01030 41 O -0.03298 -0.00110 -0.03058 42 O 0.03936 0.00659 -0.01919 43 O 0.00005 -0.01004 1.43263 44 O 0.00015 0.00624 1.40810 45 O 0.00015 0.00940 1.43829 46 Ru -0.00006 0.00059 1.59708 47 Ru -0.00026 0.04489 -2.38285 48 Ru -0.00044 -0.12887 0.42343 49 Ru 0.00130 0.02830 -0.54949 50 Ru 0.00547 -0.00755 0.05845 51 Ru 0.00456 -0.04577 0.02913 52 Ru -0.00089 0.07806 0.04574 53 Ru 0.00525 -0.02383 -0.04204 54 Ru -0.00006 -0.00030 1.59455 55 Ru -0.00060 -0.05103 -2.39048 56 Ru 0.00097 0.00753 0.36146 57 Ru 0.00094 0.02592 -0.33798 58 Ru 0.00107 0.03539 0.06830 59 Ru -0.00151 0.00721 -0.02334 60 Ti 0.00712 0.05049 0.32714 61 Ru 0.00001 0.00164 1.60619 62 Ru -0.00058 0.00230 -2.41301 63 Ru -0.00262 0.04635 0.43002 64 Ru 0.00160 -0.03320 -0.35362 65 Ru -0.00209 -0.00403 0.02136 66 Ru -0.00188 -0.00985 -0.00763 67 Ru -0.00220 -0.02203 0.05546 68 O 0.02821 0.08221 0.08423 69 O 0.00199 0.05414 0.03603 70 O 0.03305 -0.08726 0.02704 71 O -0.07146 0.04214 -0.06155 72 Ti -0.00656 0.17347 -0.07302 73 Ti -0.00081 -0.28218 -0.00756 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O Ti O ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196767 -0.023633 20.180940 ( 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 -0.001352 0.111839 23.333786 ( 0.0000, 0.0000, 0.0000) 9 O 3.197676 -0.001130 22.789897 ( 0.0000, 0.0000, 0.0000) 10 O 1.242410 1.542586 21.369580 ( 0.0000, 0.0000, 0.0000) 11 O 5.149953 1.542515 21.368012 ( 0.0000, 0.0000, 0.0000) 12 O 0.000556 -0.060555 25.833255 ( 0.0000, 0.0000, 0.0000) 13 O 4.413795 1.559728 24.843871 ( 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 3.197531 3.114483 20.185641 ( 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 -0.003868 3.002916 23.345329 ( 0.0000, 0.0000, 0.0000) 23 O 3.196807 3.093171 22.575534 ( 0.0000, 0.0000, 0.0000) 24 O 1.228184 4.658383 21.426988 ( 0.0000, 0.0000, 0.0000) 25 O 5.164138 4.659353 21.424160 ( 0.0000, 0.0000, 0.0000) 26 O -0.001676 3.110984 25.852899 ( 0.0000, 0.0000, 0.0000) 27 O 4.512569 4.733359 24.839590 ( 0.0000, 0.0000, 0.0000) 28 O 1.881158 4.732086 24.833383 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195771 6.220311 20.185098 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002977 6.202132 23.500479 ( 0.0000, 0.0000, 0.0000) 38 O 3.197986 6.186694 22.807766 ( 0.0000, 0.0000, 0.0000) 39 O 1.242221 7.759727 21.433147 ( 0.0000, 0.0000, 0.0000) 40 O 5.150585 7.759188 21.430986 ( 0.0000, 0.0000, 0.0000) 41 O 4.475344 7.735283 24.680282 ( 0.0000, 0.0000, 0.0000) 42 O 1.916353 7.735617 24.673835 ( 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 -0.001664 0.004682 21.344934 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195968 1.538196 21.464921 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195834 0.058318 24.916893 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001318 1.540334 24.856462 ( 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 -0.001724 3.083153 21.353300 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196295 4.675155 21.488454 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196001 3.200825 25.278199 ( 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 -0.001215 6.213749 21.403618 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196371 7.757119 21.511397 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196282 6.234417 24.945962 ( 0.0000, 0.0000, 0.0000) 68 O 3.184380 6.327518 26.628794 ( 0.0000, 0.0000, 0.0000) 69 O 3.190165 3.150438 26.909588 ( 0.0000, 0.0000, 0.0000) 70 O 3.189222 -0.199015 26.585737 ( 0.0000, 0.0000, 0.0000) 71 O 1.978892 1.560748 24.840050 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000342 7.975539 24.429858 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000552 4.481832 24.451473 ( 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 21:19:58 -1.73 +inf -537.972445 3 1 iter: 2 21:20:53 -0.99 -1.92 -702.186524 36 1 iter: 3 21:21:48 -1.51 -1.04 -550.758823 35 1 iter: 4 21:22:43 -1.54 -1.58 -536.809384 3 1 iter: 5 21:23:39 -2.27 -2.26 -536.644418 4 1 iter: 6 21:24:34 -2.89 -2.35 -536.435118 3 1 iter: 7 21:25:29 -2.66 -2.61 -536.727025 3 1 iter: 8 21:26:25 -3.33 -2.23 -536.280568 3 1 iter: 9 21:27:20 -3.74 -3.09 -536.284746 3 1 iter: 10 21:28:15 -3.88 -3.03 -536.262230 3 1 iter: 11 21:29:11 -3.90 -3.18 -536.268529 2 1 iter: 12 21:30:06 -4.07 -3.19 -536.268311 3 1 iter: 13 21:31:01 -4.36 -3.29 -536.261962 3 1 iter: 14 21:31:56 -4.80 -3.40 -536.260901 2 1 iter: 15 21:32:51 -4.76 -3.50 -536.271671 2 1 iter: 16 21:33:46 -4.45 -3.20 -536.254899 3 1 iter: 17 21:34:42 -4.89 -3.63 -536.256136 2 1 iter: 18 21:35:37 -5.30 -3.76 -536.258062 3 1 iter: 19 21:36:32 -5.46 -3.62 -536.256180 3 1 iter: 20 21:37:27 -5.72 -3.86 -536.255799 2 1 iter: 21 21:38:25 -5.80 -3.77 -536.260874 2 1 iter: 22 21:39:24 -5.84 -3.78 -536.257598 2 1 iter: 23 21:40:19 -5.85 -4.18 -536.256764 2 1 iter: 24 21:41:14 -6.10 -4.03 -536.257705 2 1 iter: 25 21:42:10 -6.30 -4.31 -536.258107 2 1 iter: 26 21:43:05 -6.51 -4.15 -536.257639 2 1 iter: 27 21:44:00 -6.91 -4.39 -536.258316 2 1 iter: 28 21:44:55 -7.15 -4.61 -536.258262 2 1 iter: 29 21:45:51 -7.27 -4.66 -536.257575 2 1 iter: 30 21:46:46 -7.25 -4.44 -536.258365 2 1 iter: 31 21:47:41 -7.45 -4.81 -536.258365 2 1 Converged after 31 iterations. Dipole moment: (-55.998778, -35.800508, -0.461021) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.797044 Potential: -593.555480 External: +0.000000 XC: -397.522214 Entropy (-ST): -1.731451 Local: +24.888010 -------------------------- Free energy: -537.124091 Extrapolated: -536.258365 Dipole-layer corrected work functions: 5.682667, 7.081365 eV Fermi level: -6.38202 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.48897 0.49635 0 335 -6.42213 0.39930 0 336 -6.38367 0.33609 0 337 -6.32550 0.24157 1 334 -6.43326 0.41691 1 335 -6.39705 0.35834 1 336 -6.38155 0.33255 1 337 -6.34973 0.27999 No gap Forces in eV/Ang: 0 O -0.00011 -0.01248 -0.30795 1 O 0.00016 0.02093 0.54697 2 O -0.45321 -0.00755 -0.65039 3 O 0.45321 -0.00760 -0.65028 4 O 0.00166 0.03170 -0.00336 5 O -0.00204 -0.21905 -0.18831 6 O -0.07199 -0.01524 0.01292 7 O 0.07152 -0.01475 0.01199 8 O -0.01079 -0.04183 0.15766 9 O -0.00201 -0.03755 -0.01689 10 O 0.04964 0.00788 -0.04866 11 O -0.05216 0.00980 -0.05026 12 O -0.00330 0.19044 0.19006 13 O 0.15584 0.02787 -0.06611 14 O -0.00012 0.01277 -0.30436 15 O -0.00036 0.00194 0.57923 16 O -0.45396 0.00545 -0.65097 17 O 0.45413 0.00549 -0.65086 18 O -0.00849 -0.05280 0.05439 19 O -0.00060 0.10604 -0.13295 20 O -0.05809 0.01322 -0.00911 21 O 0.05723 0.01208 -0.01132 22 O 0.01762 0.21377 0.18937 23 O 0.00256 0.05116 -0.03611 24 O -0.01548 0.00219 0.00825 25 O 0.01195 -0.00087 -0.00066 26 O 0.00653 -0.20449 0.06102 27 O 0.05874 -0.03921 -0.01428 28 O -0.06443 -0.05978 0.00373 29 O -0.00038 -0.01692 -0.32877 30 O 0.00095 -0.00389 0.54324 31 O -0.45343 0.00032 -0.65691 32 O 0.45369 0.00029 -0.65677 33 O 0.00643 -0.01522 -0.03649 34 O 0.00083 0.01730 0.42672 35 O -0.00978 -0.00587 -0.05650 36 O 0.00871 -0.00524 -0.05966 37 O -0.00045 -0.00327 0.13420 38 O -0.00220 0.00252 -0.12809 39 O -0.04276 -0.00347 0.01645 40 O 0.03606 0.00050 0.01692 41 O -0.04191 -0.00579 -0.01813 42 O 0.05319 0.00283 -0.01773 43 O 0.00005 -0.01111 1.43407 44 O 0.00018 0.00678 1.40934 45 O 0.00015 0.01014 1.43906 46 Ru -0.00009 0.00108 1.59780 47 Ru -0.00028 0.04642 -2.38242 48 Ru -0.00050 -0.13319 0.44610 49 Ru 0.00173 0.03114 -0.54390 50 Ru 0.00688 0.00239 0.05708 51 Ru 0.00685 -0.05536 0.01258 52 Ru -0.00278 0.11002 0.02086 53 Ru 0.00156 -0.04284 -0.06085 54 Ru -0.00009 -0.00026 1.59494 55 Ru -0.00069 -0.05216 -2.38859 56 Ru 0.00163 0.00333 0.36753 57 Ru 0.00114 0.02599 -0.33463 58 Ru 0.00178 0.04799 0.05654 59 Ru -0.00122 0.02928 -0.01377 60 Ti 0.00669 0.03896 0.00751 61 Ru 0.00000 0.00106 1.60624 62 Ru -0.00070 0.00176 -2.41097 63 Ru -0.00337 0.05127 0.45854 64 Ru 0.00211 -0.03130 -0.35251 65 Ru -0.00281 -0.00551 0.00862 66 Ru -0.00142 -0.02067 -0.00948 67 Ru -0.00267 -0.03978 0.00230 68 O -0.00890 0.10014 0.09339 69 O -0.01431 0.01434 0.14656 70 O 0.04068 -0.08383 0.03348 71 O -0.17611 0.03861 -0.09217 72 Ti -0.00925 0.09704 -0.09711 73 Ti -0.00522 -0.26271 0.00029 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O Ti O ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196788 -0.023095 20.180589 ( 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 -0.001512 0.111729 23.336436 ( 0.0000, 0.0000, 0.0000) 9 O 3.197634 -0.002229 22.789489 ( 0.0000, 0.0000, 0.0000) 10 O 1.243838 1.542602 21.368091 ( 0.0000, 0.0000, 0.0000) 11 O 5.148558 1.542495 21.366485 ( 0.0000, 0.0000, 0.0000) 12 O 0.000472 -0.056403 25.836266 ( 0.0000, 0.0000, 0.0000) 13 O 4.414296 1.560684 24.842472 ( 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 3.197398 3.113415 20.185271 ( 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 -0.003758 3.005565 23.348875 ( 0.0000, 0.0000, 0.0000) 23 O 3.196839 3.094301 22.575502 ( 0.0000, 0.0000, 0.0000) 24 O 1.227768 4.658756 21.427194 ( 0.0000, 0.0000, 0.0000) 25 O 5.164514 4.659678 21.424218 ( 0.0000, 0.0000, 0.0000) 26 O -0.001573 3.106578 25.853215 ( 0.0000, 0.0000, 0.0000) 27 O 4.513282 4.731539 24.838647 ( 0.0000, 0.0000, 0.0000) 28 O 1.880319 4.729999 24.832712 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195851 6.220291 20.184229 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002939 6.202792 23.502481 ( 0.0000, 0.0000, 0.0000) 38 O 3.197946 6.186714 22.805536 ( 0.0000, 0.0000, 0.0000) 39 O 1.241699 7.759483 21.433227 ( 0.0000, 0.0000, 0.0000) 40 O 5.151014 7.759018 21.431087 ( 0.0000, 0.0000, 0.0000) 41 O 4.474806 7.736007 24.679650 ( 0.0000, 0.0000, 0.0000) 42 O 1.916964 7.736446 24.673235 ( 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 -0.001557 0.004810 21.345561 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196074 1.537709 21.465444 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195772 0.060237 24.917384 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001262 1.539206 24.856537 ( 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 -0.001691 3.083675 21.354097 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196271 4.675139 21.487700 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196145 3.201354 25.277836 ( 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 -0.001256 6.213828 21.404181 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196346 7.756908 21.510964 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196238 6.233398 24.946711 ( 0.0000, 0.0000, 0.0000) 68 O 3.184258 6.328790 26.630726 ( 0.0000, 0.0000, 0.0000) 69 O 3.189833 3.150544 26.910859 ( 0.0000, 0.0000, 0.0000) 70 O 3.189788 -0.200126 26.585864 ( 0.0000, 0.0000, 0.0000) 71 O 1.978043 1.561874 24.838066 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000481 7.977404 24.428063 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000548 4.477178 24.451580 ( 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 21:49:47 -3.26 +inf -536.473956 3 1 iter: 2 21:50:43 -1.99 -2.34 -562.360177 3 1 iter: 3 21:51:38 -2.29 -1.43 -536.929487 3 1 iter: 4 21:52:33 -2.83 -2.30 -536.342507 3 1 iter: 5 21:53:28 -3.36 -2.76 -536.295590 3 1 iter: 6 21:54:23 -3.85 -3.11 -536.277776 3 1 iter: 7 21:55:18 -4.14 -3.34 -536.263852 2 1 iter: 8 21:56:14 -4.87 -3.72 -536.276190 2 1 iter: 9 21:57:09 -4.98 -3.32 -536.266241 2 1 iter: 10 21:58:04 -5.26 -3.85 -536.264838 2 1 iter: 11 21:59:01 -5.50 -3.96 -536.265390 2 1 iter: 12 21:59:56 -5.77 -3.93 -536.264171 2 1 iter: 13 22:00:51 -5.82 -4.14 -536.263148 2 1 iter: 14 22:01:46 -6.28 -4.22 -536.265372 2 1 iter: 15 22:02:41 -6.10 -4.03 -536.263726 2 1 iter: 16 22:03:36 -6.40 -4.48 -536.263051 2 1 iter: 17 22:04:31 -6.84 -4.30 -536.263263 2 1 iter: 18 22:05:26 -7.20 -4.36 -536.263705 2 1 iter: 19 22:06:22 -7.33 -4.64 -536.263335 2 1 iter: 20 22:07:17 -6.95 -4.40 -536.263997 2 1 iter: 21 22:08:12 -7.26 -4.91 -536.264169 1 1 iter: 22 22:09:07 -7.77 -4.76 -536.263865 2 1 Converged after 22 iterations. Dipole moment: (-55.999501, -36.193292, -0.461939) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.858016 Potential: -593.620686 External: +0.000000 XC: -397.518957 Entropy (-ST): -1.734427 Local: +24.884975 -------------------------- Free energy: -537.131078 Extrapolated: -536.263865 Dipole-layer corrected work functions: 5.683121, 7.084604 eV Fermi level: -6.38386 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49057 0.49602 0 335 -6.42377 0.39897 0 336 -6.38613 0.33711 0 337 -6.32783 0.24231 1 334 -6.43476 0.41638 1 335 -6.39894 0.35841 1 336 -6.38313 0.33212 1 337 -6.35114 0.27927 No gap Forces in eV/Ang: 0 O -0.00013 -0.01141 -0.30864 1 O 0.00015 0.02009 0.54596 2 O -0.45423 -0.00761 -0.64988 3 O 0.45424 -0.00768 -0.64978 4 O 0.00106 0.02125 0.00184 5 O -0.00166 -0.21795 -0.18127 6 O -0.07204 -0.01528 0.01036 7 O 0.07153 -0.01492 0.00929 8 O -0.00887 0.00700 0.07596 9 O -0.00149 -0.02426 -0.00745 10 O 0.01844 0.01193 -0.02318 11 O -0.02186 0.01131 -0.02271 12 O -0.00233 0.13504 0.16670 13 O 0.14673 0.02797 -0.06417 14 O -0.00012 0.01191 -0.30508 15 O -0.00028 0.00235 0.57718 16 O -0.45482 0.00562 -0.65030 17 O 0.45499 0.00566 -0.65022 18 O -0.00744 -0.04232 0.05796 19 O -0.00054 0.10483 -0.12497 20 O -0.05859 0.01265 -0.00955 21 O 0.05772 0.01162 -0.01176 22 O 0.02320 0.13127 0.08627 23 O 0.00243 0.04059 -0.03762 24 O -0.00984 -0.00001 0.01077 25 O 0.00629 -0.00353 0.00206 26 O 0.00477 -0.14688 0.08800 27 O 0.02773 -0.02390 0.00549 28 O -0.03036 -0.04288 0.01863 29 O -0.00035 -0.01696 -0.32954 30 O 0.00088 -0.00393 0.54128 31 O -0.45420 0.00027 -0.65629 32 O 0.45446 0.00022 -0.65616 33 O 0.00440 -0.01432 -0.02585 34 O 0.00074 0.01733 0.42985 35 O -0.00966 -0.00553 -0.05722 36 O 0.00866 -0.00487 -0.06025 37 O -0.00180 -0.00773 0.11882 38 O -0.00249 0.00110 -0.10433 39 O -0.03623 0.00254 0.02190 40 O 0.03078 0.00582 0.02115 41 O -0.03582 -0.00842 -0.01343 42 O 0.04402 -0.00114 -0.01240 43 O 0.00005 -0.01107 1.43324 44 O 0.00018 0.00664 1.40845 45 O 0.00016 0.01025 1.43761 46 Ru -0.00009 0.00095 1.59749 47 Ru -0.00029 0.04663 -2.38609 48 Ru -0.00049 -0.12969 0.44474 49 Ru 0.00170 0.03161 -0.53861 50 Ru 0.00400 0.01014 0.03499 51 Ru 0.00529 -0.03795 -0.00325 52 Ru -0.00407 0.06584 0.00730 53 Ru -0.00259 -0.03615 -0.04437 54 Ru -0.00008 -0.00025 1.59484 55 Ru -0.00069 -0.05149 -2.39197 56 Ru 0.00129 -0.00029 0.36640 57 Ru 0.00115 0.02587 -0.33221 58 Ru 0.00124 0.03185 0.02881 59 Ru -0.00110 0.02381 -0.01672 60 Ti 0.00481 0.03472 0.06993 61 Ru 0.00001 0.00110 1.60566 62 Ru -0.00067 0.00105 -2.41462 63 Ru -0.00312 0.05223 0.45089 64 Ru 0.00199 -0.03220 -0.34982 65 Ru -0.00294 -0.00569 0.01859 66 Ru -0.00100 -0.01437 -0.01478 67 Ru -0.00386 -0.01418 0.02266 68 O -0.00880 0.09410 0.02965 69 O -0.01416 0.01952 0.08885 70 O 0.03788 -0.07233 0.02446 71 O -0.15752 0.03552 -0.07920 72 Ti -0.00684 0.00252 -0.02843 73 Ti -0.00476 -0.11583 0.06612 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O Ti O ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196812 -0.022108 20.180552 ( 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 -0.001370 0.113543 23.342445 ( 0.0000, 0.0000, 0.0000) 9 O 3.197550 -0.004110 22.791299 ( 0.0000, 0.0000, 0.0000) 10 O 1.246112 1.542960 21.367607 ( 0.0000, 0.0000, 0.0000) 11 O 5.146202 1.542736 21.366121 ( 0.0000, 0.0000, 0.0000) 12 O 0.000458 -0.050320 25.843345 ( 0.0000, 0.0000, 0.0000) 13 O 4.416442 1.563157 24.845676 ( 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 3.197097 3.110345 20.185494 ( 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 -0.002662 3.013899 23.357744 ( 0.0000, 0.0000, 0.0000) 23 O 3.196864 3.096432 22.574219 ( 0.0000, 0.0000, 0.0000) 24 O 1.226805 4.658671 21.427400 ( 0.0000, 0.0000, 0.0000) 25 O 5.165165 4.659469 21.423765 ( 0.0000, 0.0000, 0.0000) 26 O -0.001215 3.098682 25.856263 ( 0.0000, 0.0000, 0.0000) 27 O 4.515078 4.729199 24.844399 ( 0.0000, 0.0000, 0.0000) 28 O 1.878392 4.727018 24.839229 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195916 6.220109 20.183638 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002967 6.202353 23.505970 ( 0.0000, 0.0000, 0.0000) 38 O 3.197802 6.185496 22.801629 ( 0.0000, 0.0000, 0.0000) 39 O 1.240252 7.758729 21.434770 ( 0.0000, 0.0000, 0.0000) 40 O 5.152045 7.758446 21.432489 ( 0.0000, 0.0000, 0.0000) 41 O 4.473929 7.735804 24.678005 ( 0.0000, 0.0000, 0.0000) 42 O 1.917785 7.736428 24.672445 ( 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 -0.001369 0.005043 21.347755 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196271 1.535783 21.467606 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195549 0.064055 24.921127 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001174 1.537290 24.856674 ( 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 -0.001671 3.084758 21.356531 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196125 4.674910 21.486647 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196431 3.204484 25.290734 ( 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 -0.001454 6.213441 21.406329 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196223 7.756287 21.511696 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196092 6.231842 24.952641 ( 0.0000, 0.0000, 0.0000) 68 O 3.183509 6.337038 26.637201 ( 0.0000, 0.0000, 0.0000) 69 O 3.188584 3.154091 26.925197 ( 0.0000, 0.0000, 0.0000) 70 O 3.191426 -0.210031 26.588350 ( 0.0000, 0.0000, 0.0000) 71 O 1.975318 1.564923 24.839691 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000727 7.981653 24.427470 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000530 4.470622 24.456031 ( 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 22:11:12 -2.42 +inf -536.456398 3 1 iter: 2 22:12:08 -1.95 -2.36 -561.227875 3 1 iter: 3 22:13:03 -2.20 -1.44 -536.797214 3 1 iter: 4 22:13:58 -2.73 -2.39 -536.328022 3 1 iter: 5 22:14:53 -3.38 -2.84 -536.300363 3 1 iter: 6 22:15:49 -3.82 -3.06 -536.285277 3 1 iter: 7 22:16:44 -4.04 -3.23 -536.265879 2 1 iter: 8 22:17:39 -4.49 -3.20 -536.347785 3 1 iter: 9 22:18:34 -4.56 -2.74 -536.278166 2 1 iter: 10 22:19:29 -4.60 -3.39 -536.274687 2 1 iter: 11 22:20:24 -4.89 -3.44 -536.272023 2 1 iter: 12 22:21:20 -5.14 -3.61 -536.271621 2 1 iter: 13 22:22:15 -5.17 -3.62 -536.268145 2 1 iter: 14 22:23:10 -5.62 -3.66 -536.273130 2 1 iter: 15 22:24:05 -5.26 -3.59 -536.265696 2 1 iter: 16 22:25:00 -5.85 -3.71 -536.266888 2 1 iter: 17 22:25:55 -6.24 -3.87 -536.267644 2 1 iter: 18 22:26:50 -6.02 -4.06 -536.269399 2 1 iter: 19 22:27:46 -6.08 -4.36 -536.270620 2 1 iter: 20 22:28:41 -6.63 -4.01 -536.268670 2 1 iter: 21 22:29:36 -6.73 -4.37 -536.267712 2 1 iter: 22 22:30:31 -6.89 -4.23 -536.268882 2 1 iter: 23 22:31:26 -7.37 -4.71 -536.268750 2 1 iter: 24 22:32:21 -7.51 -4.78 -536.268794 2 1 Converged after 24 iterations. Dipole moment: (-56.080663, -36.619615, -0.463641) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.261492 Potential: -593.156719 External: +0.000000 XC: -397.388069 Entropy (-ST): -1.739609 Local: +24.884306 -------------------------- Free energy: -537.138598 Extrapolated: -536.268794 Dipole-layer corrected work functions: 5.683084, 7.089730 eV Fermi level: -6.38641 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49250 0.49524 0 335 -6.42520 0.39719 0 336 -6.38982 0.33902 0 337 -6.33046 0.24244 1 334 -6.43635 0.41489 1 335 -6.40198 0.35924 1 336 -6.38548 0.33179 1 337 -6.35235 0.27711 No gap Forces in eV/Ang: 0 O -0.00018 -0.00854 -0.30713 1 O 0.00013 0.01883 0.54832 2 O -0.45406 -0.00760 -0.65040 3 O 0.45410 -0.00764 -0.65026 4 O 0.00003 -0.00393 0.00722 5 O -0.00118 -0.21408 -0.14758 6 O -0.07089 -0.01516 0.00615 7 O 0.07022 -0.01509 0.00465 8 O -0.00793 0.05830 -0.10176 9 O -0.00124 0.00305 0.00637 10 O -0.03844 0.01769 0.01800 11 O 0.04116 0.01660 0.01765 12 O -0.00179 0.06426 0.12226 13 O 0.07514 0.02240 -0.04751 14 O -0.00013 0.00974 -0.30360 15 O -0.00009 0.00344 0.57681 16 O -0.45440 0.00556 -0.65056 17 O 0.45459 0.00560 -0.65048 18 O -0.00486 -0.01047 0.05006 19 O -0.00088 0.09683 -0.09639 20 O -0.05996 0.01060 -0.00821 21 O 0.05905 0.00972 -0.01054 22 O 0.00521 -0.10995 -0.20383 23 O 0.00163 0.00722 -0.02379 24 O 0.00367 0.00205 0.01596 25 O -0.00574 -0.00315 0.01026 26 O -0.00295 -0.05551 0.12204 27 O -0.03935 -0.00150 0.01986 28 O 0.04563 -0.00557 0.01074 29 O -0.00030 -0.01783 -0.32762 30 O 0.00078 -0.00441 0.54166 31 O -0.45363 0.00036 -0.65665 32 O 0.45388 0.00032 -0.65652 33 O 0.00201 -0.01149 -0.01415 34 O 0.00043 0.01804 0.44797 35 O -0.00871 -0.00514 -0.05792 36 O 0.00781 -0.00435 -0.06081 37 O -0.00446 -0.00315 0.09358 38 O -0.00237 0.00574 -0.04530 39 O -0.01870 0.01686 0.02900 40 O 0.01738 0.01879 0.02632 41 O -0.02195 -0.00142 0.00703 42 O 0.02372 0.00408 0.00136 43 O 0.00002 -0.01030 1.43291 44 O 0.00017 0.00607 1.40729 45 O 0.00017 0.01023 1.43584 46 Ru -0.00011 0.00144 1.59879 47 Ru -0.00034 0.04780 -2.38876 48 Ru -0.00047 -0.12232 0.44798 49 Ru 0.00183 0.03326 -0.52472 50 Ru -0.00169 0.02197 -0.00766 51 Ru 0.00077 0.00107 -0.02530 52 Ru -0.00448 -0.01142 -0.00288 53 Ru -0.00733 -0.01441 0.05122 54 Ru -0.00007 -0.00061 1.59658 55 Ru -0.00073 -0.05084 -2.39288 56 Ru 0.00057 -0.01132 0.37247 57 Ru 0.00125 0.02730 -0.32227 58 Ru 0.00062 0.00756 -0.02562 59 Ru -0.00157 0.00553 -0.02022 60 Ti 0.00027 -0.01161 0.05149 61 Ru -0.00000 0.00075 1.60611 62 Ru -0.00065 -0.00050 -2.41590 63 Ru -0.00269 0.05566 0.44475 64 Ru 0.00187 -0.03544 -0.34002 65 Ru -0.00330 -0.00428 0.02690 66 Ru -0.00057 -0.00324 -0.01918 67 Ru -0.00488 0.03461 0.02606 68 O 0.01685 0.05863 -0.06355 69 O -0.00349 0.03464 -0.00754 70 O 0.01943 -0.04048 0.00103 71 O -0.07027 0.01763 -0.06224 72 Ti -0.00253 -0.16041 0.08372 73 Ti -0.00185 0.15574 0.17931 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O Ti O ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196843 -0.021569 20.179907 ( 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 -0.001719 0.112478 23.341360 ( 0.0000, 0.0000, 0.0000) 9 O 3.197539 -0.004753 22.789860 ( 0.0000, 0.0000, 0.0000) 10 O 1.245934 1.543249 21.367589 ( 0.0000, 0.0000, 0.0000) 11 O 5.146474 1.542999 21.366036 ( 0.0000, 0.0000, 0.0000) 12 O 0.000345 -0.046842 25.847666 ( 0.0000, 0.0000, 0.0000) 13 O 4.418880 1.562937 24.839844 ( 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 3.196954 3.109679 20.185917 ( 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 -0.002574 3.014045 23.355454 ( 0.0000, 0.0000, 0.0000) 23 O 3.196969 3.097224 22.572768 ( 0.0000, 0.0000, 0.0000) 24 O 1.226662 4.659297 21.427912 ( 0.0000, 0.0000, 0.0000) 25 O 5.165328 4.659983 21.424140 ( 0.0000, 0.0000, 0.0000) 26 O -0.001193 3.095818 25.858459 ( 0.0000, 0.0000, 0.0000) 27 O 4.514591 4.728327 24.840592 ( 0.0000, 0.0000, 0.0000) 28 O 1.878887 4.725959 24.835360 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196023 6.219874 20.182361 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002997 6.203754 23.509611 ( 0.0000, 0.0000, 0.0000) 38 O 3.197742 6.186317 22.798425 ( 0.0000, 0.0000, 0.0000) 39 O 1.239794 7.758985 21.434991 ( 0.0000, 0.0000, 0.0000) 40 O 5.152502 7.758768 21.432688 ( 0.0000, 0.0000, 0.0000) 41 O 4.472881 7.736341 24.677652 ( 0.0000, 0.0000, 0.0000) 42 O 1.918899 7.737190 24.672010 ( 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 -0.001318 0.005260 21.347682 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196379 1.535389 21.466545 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195409 0.064242 24.919753 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001326 1.535921 24.854160 ( 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 -0.001615 3.085483 21.356382 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196124 4.675239 21.484855 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196493 3.204041 25.285406 ( 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 -0.001499 6.213706 21.408672 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196236 7.756485 21.510009 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195939 6.231849 24.950494 ( 0.0000, 0.0000, 0.0000) 68 O 3.183681 6.336065 26.634224 ( 0.0000, 0.0000, 0.0000) 69 O 3.188492 3.153627 26.918986 ( 0.0000, 0.0000, 0.0000) 70 O 3.192058 -0.207736 26.587638 ( 0.0000, 0.0000, 0.0000) 71 O 1.972756 1.564712 24.833503 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000863 7.981082 24.429374 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000613 4.468477 24.460185 ( 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 22:34:26 -3.04 +inf -536.306125 2 1 iter: 2 22:35:22 -3.11 -2.93 -538.251977 3 1 iter: 3 22:36:17 -3.38 -1.90 -536.280215 3 1 iter: 4 22:37:12 -4.00 -3.11 -536.274335 3 1 iter: 5 22:38:08 -4.56 -3.50 -536.274960 3 1 iter: 6 22:39:03 -5.19 -3.65 -536.268573 3 1 iter: 7 22:39:58 -5.41 -3.66 -536.266498 2 1 iter: 8 22:40:53 -5.60 -3.52 -536.272701 2 1 iter: 9 22:41:48 -5.78 -3.75 -536.269727 2 1 iter: 10 22:42:44 -5.71 -3.80 -536.271531 2 1 iter: 11 22:43:39 -5.90 -4.00 -536.270407 2 1 iter: 12 22:44:33 -6.02 -4.09 -536.271843 2 1 iter: 13 22:45:29 -6.04 -4.08 -536.270243 2 1 iter: 14 22:46:24 -6.51 -4.41 -536.271226 2 1 iter: 15 22:47:19 -6.78 -4.43 -536.270664 1 1 iter: 16 22:48:15 -7.05 -4.48 -536.271311 2 1 iter: 17 22:49:10 -7.29 -4.31 -536.270399 2 1 iter: 18 22:50:05 -7.36 -4.52 -536.271030 2 1 iter: 19 22:51:00 -7.38 -4.56 -536.270741 2 1 iter: 20 22:51:55 -7.57 -4.77 -536.270513 2 1 Converged after 20 iterations. Dipole moment: (-56.046012, -36.982132, -0.462806) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +430.449108 Potential: -593.313984 External: +0.000000 XC: -397.410950 Entropy (-ST): -1.741942 Local: +24.876284 -------------------------- Free energy: -537.141484 Extrapolated: -536.270513 Dipole-layer corrected work functions: 5.683458, 7.087570 eV Fermi level: -6.38551 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49149 0.49510 0 335 -6.42391 0.39655 0 336 -6.38747 0.33659 0 337 -6.33040 0.24373 1 334 -6.43523 0.41453 1 335 -6.40080 0.35876 1 336 -6.38452 0.33168 1 337 -6.35091 0.27622 No gap Forces in eV/Ang: 0 O -0.00020 -0.00980 -0.30854 1 O 0.00011 0.01847 0.54662 2 O -0.45450 -0.00761 -0.65047 3 O 0.45455 -0.00762 -0.65032 4 O -0.00064 -0.00869 0.00553 5 O -0.00077 -0.21036 -0.15219 6 O -0.07031 -0.01438 0.00450 7 O 0.06958 -0.01449 0.00286 8 O -0.00552 0.02845 -0.04726 9 O -0.00111 0.01197 0.01217 10 O -0.03102 0.01550 0.01502 11 O 0.03420 0.01571 0.01491 12 O -0.00178 0.03701 0.07424 13 O 0.02750 0.02441 -0.03822 14 O -0.00014 0.01109 -0.30539 15 O 0.00002 0.00345 0.57552 16 O -0.45483 0.00546 -0.65058 17 O 0.45502 0.00548 -0.65051 18 O -0.00317 -0.00150 0.02278 19 O -0.00071 0.09878 -0.10122 20 O -0.05993 0.00893 -0.00855 21 O 0.05899 0.00826 -0.01088 22 O 0.00809 -0.06386 -0.11374 23 O 0.00094 -0.00293 -0.02666 24 O 0.00503 0.00359 0.01256 25 O -0.00749 -0.00129 0.00725 26 O -0.00338 -0.03013 0.08828 27 O -0.04186 0.01060 0.04448 28 O 0.04270 0.00450 0.04172 29 O -0.00026 -0.01678 -0.32947 30 O 0.00070 -0.00457 0.53927 31 O -0.45411 0.00052 -0.65674 32 O 0.45436 0.00048 -0.65662 33 O -0.00040 -0.00478 -0.00599 34 O 0.00039 0.01844 0.46759 35 O -0.00860 -0.00448 -0.05878 36 O 0.00776 -0.00372 -0.06146 37 O -0.00650 -0.00080 0.08342 38 O -0.00222 -0.00728 -0.02834 39 O -0.01074 0.01389 0.02692 40 O 0.00964 0.01508 0.02370 41 O 0.00352 0.00285 0.00898 42 O -0.00512 0.00628 0.00525 43 O 0.00002 -0.00998 1.43361 44 O 0.00017 0.00579 1.40771 45 O 0.00016 0.01021 1.43641 46 Ru -0.00010 0.00121 1.59835 47 Ru -0.00036 0.04769 -2.39009 48 Ru -0.00046 -0.11968 0.43876 49 Ru 0.00181 0.03272 -0.52654 50 Ru -0.00205 0.01635 -0.01359 51 Ru -0.00028 0.01741 -0.01456 52 Ru -0.00117 0.00621 -0.01162 53 Ru -0.00484 0.00370 0.04700 54 Ru -0.00006 -0.00067 1.59620 55 Ru -0.00072 -0.05029 -2.39408 56 Ru 0.00021 -0.01342 0.37161 57 Ru 0.00125 0.02843 -0.32072 58 Ru 0.00064 0.00637 -0.02937 59 Ru -0.00128 -0.00847 -0.01100 60 Ti -0.00012 -0.02690 0.02484 61 Ru 0.00001 0.00100 1.60590 62 Ru -0.00060 -0.00080 -2.41788 63 Ru -0.00244 0.05602 0.43157 64 Ru 0.00178 -0.03821 -0.33727 65 Ru -0.00247 -0.00223 0.00871 66 Ru -0.00028 0.00262 -0.01853 67 Ru -0.00191 0.02313 -0.02442 68 O 0.00746 0.06349 -0.00244 69 O -0.00866 0.02920 0.05324 70 O 0.01910 -0.02458 -0.01579 71 O -0.00188 0.01650 -0.00386 72 Ti -0.00155 -0.11577 0.08577 73 Ti -0.00036 0.11750 0.12552 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O Ti O ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196842 -0.021289 20.179903 ( 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 -0.001764 0.114032 23.341257 ( 0.0000, 0.0000, 0.0000) 9 O 3.197468 -0.005327 22.791445 ( 0.0000, 0.0000, 0.0000) 10 O 1.245448 1.543994 21.369127 ( 0.0000, 0.0000, 0.0000) 11 O 5.147057 1.543731 21.367627 ( 0.0000, 0.0000, 0.0000) 12 O 0.000310 -0.043244 25.854868 ( 0.0000, 0.0000, 0.0000) 13 O 4.421234 1.564584 24.840114 ( 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 3.196692 3.107906 20.186941 ( 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 -0.001819 3.015544 23.353787 ( 0.0000, 0.0000, 0.0000) 23 O 3.197028 3.098104 22.570296 ( 0.0000, 0.0000, 0.0000) 24 O 1.226307 4.659381 21.428494 ( 0.0000, 0.0000, 0.0000) 25 O 5.165425 4.659822 21.424134 ( 0.0000, 0.0000, 0.0000) 26 O -0.001121 3.091337 25.863996 ( 0.0000, 0.0000, 0.0000) 27 O 4.513787 4.727957 24.845536 ( 0.0000, 0.0000, 0.0000) 28 O 1.879843 4.725234 24.840389 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196054 6.219548 20.181778 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003211 6.203753 23.514549 ( 0.0000, 0.0000, 0.0000) 38 O 3.197579 6.185574 22.795369 ( 0.0000, 0.0000, 0.0000) 39 O 1.238729 7.759075 21.436942 ( 0.0000, 0.0000, 0.0000) 40 O 5.153303 7.759002 21.434405 ( 0.0000, 0.0000, 0.0000) 41 O 4.472210 7.735916 24.677226 ( 0.0000, 0.0000, 0.0000) 42 O 1.919431 7.737032 24.672090 ( 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 -0.001302 0.005862 21.348224 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196464 1.534408 21.466847 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195200 0.065206 24.921384 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001475 1.534835 24.854854 ( 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 -0.001582 3.086323 21.356572 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195981 4.675077 21.483279 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196614 3.205128 25.293540 ( 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 -0.001711 6.213470 21.411701 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196151 7.756382 21.509771 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195736 6.232608 24.952839 ( 0.0000, 0.0000, 0.0000) 68 O 3.183695 6.342598 26.636235 ( 0.0000, 0.0000, 0.0000) 69 O 3.187641 3.157035 26.927943 ( 0.0000, 0.0000, 0.0000) 70 O 3.193482 -0.214436 26.588892 ( 0.0000, 0.0000, 0.0000) 71 O 1.970855 1.566455 24.833586 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001015 7.980460 24.433022 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000624 4.468756 24.468458 ( 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 22:54:00 -2.79 +inf -536.325456 3 1 iter: 2 22:54:56 -2.55 -2.60 -541.467670 4 1 iter: 3 22:55:51 -2.63 -1.81 -536.829649 3 1 iter: 4 22:56:46 -3.24 -2.21 -536.311441 3 1 iter: 5 22:57:42 -3.89 -2.95 -536.301507 3 1 iter: 6 22:58:37 -4.42 -3.09 -536.281656 3 1 iter: 7 22:59:32 -4.84 -3.46 -536.275845 2 1 iter: 8 23:00:27 -5.28 -3.68 -536.277699 2 1 iter: 9 23:01:22 -5.17 -3.62 -536.271471 2 1 iter: 10 23:02:18 -5.49 -3.54 -536.273483 2 1 iter: 11 23:03:13 -5.77 -3.88 -536.276198 2 1 iter: 12 23:04:08 -5.85 -3.77 -536.272187 2 1 iter: 13 23:05:03 -5.78 -3.91 -536.271631 2 1 iter: 14 23:05:58 -5.67 -3.88 -536.273558 2 1 iter: 15 23:06:54 -6.13 -4.30 -536.272409 2 1 iter: 16 23:07:49 -6.62 -4.14 -536.272633 2 1 iter: 17 23:08:44 -6.80 -4.28 -536.273384 2 1 iter: 18 23:09:39 -7.11 -4.25 -536.272740 2 1 iter: 19 23:10:34 -6.91 -4.30 -536.272458 2 1 iter: 20 23:11:30 -6.87 -4.20 -536.273410 2 1 iter: 21 23:12:25 -7.04 -4.69 -536.273178 2 1 iter: 22 23:13:20 -7.07 -4.61 -536.273280 2 1 iter: 23 23:14:16 -7.17 -4.81 -536.273584 2 1 iter: 24 23:15:11 -7.63 -5.01 -536.273671 2 1 Converged after 24 iterations. Dipole moment: (-56.058661, -37.223971, -0.463306) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.387841 Potential: -592.482160 External: +0.000000 XC: -397.189337 Entropy (-ST): -1.743374 Local: +24.881672 -------------------------- Free energy: -537.145358 Extrapolated: -536.273671 Dipole-layer corrected work functions: 5.682718, 7.088349 eV Fermi level: -6.38553 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49145 0.49502 0 335 -6.42296 0.39500 0 336 -6.38655 0.33504 0 337 -6.33040 0.24370 1 334 -6.43483 0.41387 1 335 -6.40086 0.35884 1 336 -6.38477 0.33206 1 337 -6.35033 0.27526 No gap Forces in eV/Ang: 0 O -0.00023 -0.01119 -0.30846 1 O 0.00010 0.01773 0.54712 2 O -0.45350 -0.00758 -0.65006 3 O 0.45359 -0.00759 -0.64989 4 O -0.00087 -0.01000 0.00164 5 O -0.00061 -0.20683 -0.14128 6 O -0.06927 -0.01403 0.00470 7 O 0.06840 -0.01433 0.00268 8 O -0.00677 -0.03262 0.01030 9 O -0.00078 0.01408 0.00776 10 O -0.01991 0.01178 0.00743 11 O 0.02486 0.01486 0.00719 12 O -0.00267 0.00016 0.00305 13 O -0.03280 0.01276 -0.02870 14 O -0.00016 0.01264 -0.30547 15 O 0.00018 0.00420 0.57649 16 O -0.45390 0.00535 -0.65005 17 O 0.45411 0.00537 -0.64997 18 O -0.00071 0.01348 -0.01119 19 O -0.00068 0.09859 -0.10109 20 O -0.06048 0.00737 -0.00596 21 O 0.05946 0.00682 -0.00844 22 O 0.00234 -0.00015 -0.00114 23 O 0.00064 -0.01154 -0.01026 24 O 0.00837 0.01008 0.01144 25 O -0.01009 0.00471 0.00824 26 O -0.00537 0.01503 0.05921 27 O -0.02536 0.00976 0.03770 28 O 0.02300 0.01346 0.02544 29 O -0.00023 -0.01591 -0.32834 30 O 0.00063 -0.00501 0.53789 31 O -0.45318 0.00067 -0.65629 32 O 0.45342 0.00063 -0.65616 33 O -0.00200 -0.00071 -0.00229 34 O 0.00010 0.01977 0.48797 35 O -0.00779 -0.00443 -0.05803 36 O 0.00697 -0.00359 -0.06067 37 O -0.00753 0.00804 0.08522 38 O -0.00143 -0.00254 -0.00650 39 O -0.00360 0.01316 0.02395 40 O 0.00375 0.01249 0.02133 41 O 0.02238 0.01652 0.01195 42 O -0.02640 0.01909 0.00578 43 O 0.00001 -0.00965 1.43600 44 O 0.00018 0.00573 1.40937 45 O 0.00015 0.01023 1.43811 46 Ru -0.00011 0.00092 1.59836 47 Ru -0.00042 0.04818 -2.38553 48 Ru -0.00043 -0.11603 0.43829 49 Ru 0.00200 0.03259 -0.52533 50 Ru -0.00299 0.00824 -0.00020 51 Ru -0.00150 0.02700 0.00274 52 Ru 0.00746 0.00571 -0.02137 53 Ru 0.00126 0.01624 0.02576 54 Ru -0.00006 -0.00050 1.59628 55 Ru -0.00077 -0.04943 -2.38904 56 Ru -0.00044 -0.02051 0.37471 57 Ru 0.00134 0.03188 -0.31629 58 Ru 0.00063 -0.00432 -0.01043 59 Ru -0.00106 -0.02002 0.00976 60 Ti -0.00106 -0.05378 0.03214 61 Ru 0.00001 0.00099 1.60615 62 Ru -0.00056 -0.00198 -2.41382 63 Ru -0.00210 0.05778 0.42638 64 Ru 0.00178 -0.04335 -0.33055 65 Ru -0.00132 0.00855 -0.01637 66 Ru -0.00006 0.01312 -0.00142 67 Ru 0.00297 0.01461 -0.02801 68 O 0.02327 0.04534 -0.01901 69 O -0.00506 0.03823 -0.01173 70 O 0.00332 -0.02052 -0.03487 71 O 0.05235 -0.00159 0.00947 72 Ti -0.00249 -0.04457 0.05722 73 Ti 0.00091 0.02218 0.03615 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O O Ti O Ti O ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196828 -0.021245 20.179924 ( 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 -0.001829 0.113778 23.341875 ( 0.0000, 0.0000, 0.0000) 9 O 3.197428 -0.005354 22.792639 ( 0.0000, 0.0000, 0.0000) 10 O 1.244853 1.544654 21.370617 ( 0.0000, 0.0000, 0.0000) 11 O 5.147805 1.544455 21.369163 ( 0.0000, 0.0000, 0.0000) 12 O 0.000265 -0.041647 25.858697 ( 0.0000, 0.0000, 0.0000) 13 O 4.421862 1.565517 24.840311 ( 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 3.196552 3.107059 20.187205 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001330 3.017461 23.353670 ( 0.0000, 0.0000, 0.0000) 23 O 3.197073 3.098302 22.568780 ( 0.0000, 0.0000, 0.0000) 24 O 1.226264 4.659540 21.428944 ( 0.0000, 0.0000, 0.0000) 25 O 5.165277 4.659755 21.424162 ( 0.0000, 0.0000, 0.0000) 26 O -0.001148 3.089510 25.868091 ( 0.0000, 0.0000, 0.0000) 27 O 4.512962 4.728006 24.849344 ( 0.0000, 0.0000, 0.0000) 28 O 1.880714 4.725212 24.843969 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196020 6.219345 20.181603 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003473 6.203789 23.518423 ( 0.0000, 0.0000, 0.0000) 38 O 3.197462 6.185061 22.793555 ( 0.0000, 0.0000, 0.0000) 39 O 1.238073 7.759275 21.438588 ( 0.0000, 0.0000, 0.0000) 40 O 5.153796 7.759264 21.435854 ( 0.0000, 0.0000, 0.0000) 41 O 4.472206 7.735803 24.676953 ( 0.0000, 0.0000, 0.0000) 42 O 1.919217 7.737109 24.672141 ( 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 -0.001342 0.006196 21.348967 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196483 1.534167 21.467315 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195228 0.065739 24.922271 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001507 1.534618 24.854625 ( 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 -0.001556 3.086786 21.356993 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195875 4.674508 21.482596 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196647 3.204791 25.299448 ( 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 -0.001857 6.213465 21.413467 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196098 7.756629 21.509823 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195679 6.233133 24.953848 ( 0.0000, 0.0000, 0.0000) 68 O 3.184131 6.347268 26.636942 ( 0.0000, 0.0000, 0.0000) 69 O 3.187068 3.160109 26.933192 ( 0.0000, 0.0000, 0.0000) 70 O 3.194295 -0.219180 26.589218 ( 0.0000, 0.0000, 0.0000) 71 O 1.970731 1.567194 24.834081 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001146 7.979850 24.437309 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000607 4.469229 24.474844 ( 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 23:17:16 -3.05 +inf -536.669860 3 1 iter: 2 23:18:12 -1.73 -2.23 -580.644670 3 1 iter: 3 23:19:07 -2.32 -1.31 -542.673543 4 1 iter: 4 23:20:02 -2.17 -1.77 -536.454079 3 1 iter: 5 23:20:57 -2.95 -2.64 -536.398743 3 1 iter: 6 23:21:53 -3.51 -2.63 -536.311914 3 1 iter: 7 23:22:48 -3.52 -3.03 -536.276354 3 1 iter: 8 23:23:43 -4.36 -2.87 -536.283548 3 1 iter: 9 23:24:38 -4.72 -3.48 -536.284437 2 1 iter: 10 23:25:33 -4.83 -3.40 -536.274834 2 1 iter: 11 23:26:28 -5.07 -3.84 -536.276660 2 1 iter: 12 23:27:23 -5.33 -3.80 -536.276459 2 1 iter: 13 23:28:19 -5.53 -3.90 -536.274906 2 1 iter: 14 23:29:14 -5.81 -3.98 -536.274856 2 1 iter: 15 23:30:09 -5.88 -4.15 -536.276182 2 1 iter: 16 23:31:04 -5.87 -3.95 -536.273548 2 1 iter: 17 23:31:59 -6.32 -4.23 -536.274070 2 1 iter: 18 23:32:54 -6.56 -4.45 -536.274187 2 1 iter: 19 23:33:50 -6.87 -4.47 -536.273886 2 1 iter: 20 23:34:45 -7.00 -4.46 -536.273608 2 1 iter: 21 23:35:40 -7.30 -4.28 -536.274538 2 1 iter: 22 23:36:35 -7.15 -4.68 -536.274244 2 1 iter: 23 23:37:30 -6.95 -4.79 -536.274291 2 1 iter: 24 23:38:25 -7.38 -4.99 -536.274501 2 1 iter: 25 23:39:20 -7.69 -5.02 -536.274480 2 1 Converged after 25 iterations. Dipole moment: (-56.051996, -37.293456, -0.463023) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.848536 Potential: -592.055266 External: +0.000000 XC: -397.077822 Entropy (-ST): -1.744849 Local: +24.882497 -------------------------- Free energy: -537.146904 Extrapolated: -536.274480 Dipole-layer corrected work functions: 5.682956, 7.087728 eV Fermi level: -6.38534 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49090 0.49457 0 335 -6.42212 0.39395 0 336 -6.38590 0.33426 0 337 -6.33019 0.24368 1 334 -6.43423 0.41323 1 335 -6.40056 0.35864 1 336 -6.38460 0.33210 1 337 -6.35011 0.27521 No gap Forces in eV/Ang: 0 O -0.00024 -0.01194 -0.30823 1 O 0.00010 0.01736 0.54773 2 O -0.45356 -0.00761 -0.65055 3 O 0.45367 -0.00763 -0.65036 4 O -0.00082 -0.00779 0.00012 5 O -0.00060 -0.20345 -0.12918 6 O -0.06858 -0.01404 0.00449 7 O 0.06763 -0.01447 0.00220 8 O -0.00635 -0.06269 0.03776 9 O -0.00038 0.01419 0.00674 10 O -0.00821 0.00509 0.00206 11 O 0.01158 0.00993 0.00148 12 O -0.00315 -0.00842 -0.03071 13 O -0.04644 0.00588 -0.01592 14 O -0.00018 0.01383 -0.30532 15 O 0.00025 0.00446 0.57702 16 O -0.45407 0.00521 -0.65047 17 O 0.45428 0.00524 -0.65037 18 O 0.00028 0.01955 -0.02443 19 O -0.00055 0.09696 -0.09658 20 O -0.06097 0.00668 -0.00499 21 O 0.05985 0.00621 -0.00757 22 O -0.00310 0.02284 0.04535 23 O 0.00083 -0.01287 0.00007 24 O 0.00690 0.01287 0.00918 25 O -0.00810 0.00785 0.00744 26 O -0.00554 0.02463 0.03933 27 O -0.01649 0.00567 0.03356 28 O 0.01025 0.01358 0.02423 29 O -0.00021 -0.01568 -0.32783 30 O 0.00062 -0.00516 0.53757 31 O -0.45334 0.00089 -0.65675 32 O 0.45357 0.00085 -0.65660 33 O -0.00260 0.00383 0.00321 34 O -0.00001 0.02157 0.50249 35 O -0.00761 -0.00446 -0.05795 36 O 0.00678 -0.00358 -0.06060 37 O -0.00647 0.00222 0.08808 38 O -0.00063 0.00102 0.00794 39 O 0.00251 0.01161 0.01674 40 O -0.00095 0.00957 0.01541 41 O 0.02150 0.01854 0.01501 42 O -0.02354 0.01812 0.00881 43 O 0.00000 -0.00936 1.43499 44 O 0.00020 0.00546 1.40783 45 O 0.00015 0.01034 1.43664 46 Ru -0.00011 0.00088 1.59868 47 Ru -0.00047 0.04866 -2.38725 48 Ru -0.00046 -0.11443 0.43786 49 Ru 0.00217 0.03205 -0.52472 50 Ru -0.00186 0.00140 0.00776 51 Ru -0.00103 0.01894 0.00241 52 Ru 0.01056 -0.00226 -0.02928 53 Ru 0.00565 0.01895 0.02685 54 Ru -0.00007 -0.00056 1.59663 55 Ru -0.00081 -0.04923 -2.39002 56 Ru -0.00071 -0.02422 0.37338 57 Ru 0.00141 0.03294 -0.31402 58 Ru 0.00099 0.00403 -0.00027 59 Ru -0.00061 -0.01360 0.01093 60 Ti -0.00072 -0.04671 -0.00169 61 Ru 0.00001 0.00103 1.60666 62 Ru -0.00054 -0.00252 -2.41516 63 Ru -0.00203 0.05887 0.42466 64 Ru 0.00183 -0.04493 -0.32723 65 Ru -0.00056 0.01077 -0.01842 66 Ru -0.00028 0.01574 0.00325 67 Ru 0.00341 0.01012 -0.03046 68 O 0.02002 0.03654 -0.01064 69 O -0.00706 0.03742 0.00943 70 O 0.00028 -0.00507 -0.04533 71 O 0.05691 -0.00875 0.01816 72 Ti -0.00202 0.00266 0.02947 73 Ti 0.00040 -0.02907 -0.01958 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ru O O Ti O Ti O ORu O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196794 -0.021424 20.180138 ( 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 -0.001916 0.112790 23.343281 ( 0.0000, 0.0000, 0.0000) 9 O 3.197380 -0.005009 22.794522 ( 0.0000, 0.0000, 0.0000) 10 O 1.244109 1.545373 21.372396 ( 0.0000, 0.0000, 0.0000) 11 O 5.148733 1.545340 21.371003 ( 0.0000, 0.0000, 0.0000) 12 O 0.000189 -0.040809 25.861550 ( 0.0000, 0.0000, 0.0000) 13 O 4.421463 1.566660 24.842011 ( 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 3.196429 3.106571 20.187105 ( 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 -0.000886 3.019842 23.354605 ( 0.0000, 0.0000, 0.0000) 23 O 3.197115 3.098150 22.567409 ( 0.0000, 0.0000, 0.0000) 24 O 1.226335 4.659757 21.429471 ( 0.0000, 0.0000, 0.0000) 25 O 5.164962 4.659663 21.424214 ( 0.0000, 0.0000, 0.0000) 26 O -0.001270 3.088500 25.872981 ( 0.0000, 0.0000, 0.0000) 27 O 4.512000 4.728369 24.855297 ( 0.0000, 0.0000, 0.0000) 28 O 1.881617 4.725697 24.849533 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195918 6.219233 20.181815 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003854 6.203377 23.523464 ( 0.0000, 0.0000, 0.0000) 38 O 3.197339 6.184343 22.792489 ( 0.0000, 0.0000, 0.0000) 39 O 1.237484 7.759634 21.440659 ( 0.0000, 0.0000, 0.0000) 40 O 5.154232 7.759639 21.437692 ( 0.0000, 0.0000, 0.0000) 41 O 4.472675 7.735755 24.677023 ( 0.0000, 0.0000, 0.0000) 42 O 1.918490 7.737197 24.672505 ( 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 -0.001418 0.006516 21.350018 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196470 1.534109 21.468096 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195471 0.066119 24.923221 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001390 1.534974 24.855683 ( 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 -0.001522 3.087298 21.357566 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195744 4.673709 21.482427 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196662 3.204018 25.307725 ( 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 -0.002023 6.213552 21.414688 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196023 7.757085 21.510439 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195692 6.233937 24.955396 ( 0.0000, 0.0000, 0.0000) 68 O 3.184904 6.353510 26.638224 ( 0.0000, 0.0000, 0.0000) 69 O 3.186317 3.164434 26.941279 ( 0.0000, 0.0000, 0.0000) 70 O 3.195068 -0.225389 26.589071 ( 0.0000, 0.0000, 0.0000) 71 O 1.971725 1.567898 24.836463 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001295 7.979447 24.441910 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000576 4.469782 24.480570 ( 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 23:41:26 -2.91 +inf -536.477545 3 1 iter: 2 23:42:21 -2.00 -2.36 -561.074696 3 1 iter: 3 23:43:16 -2.26 -1.45 -536.980932 3 1 iter: 4 23:44:12 -2.78 -2.33 -536.359889 3 1 iter: 5 23:45:07 -3.33 -2.74 -536.294648 3 1 iter: 6 23:46:02 -3.77 -3.20 -536.279928 3 1 iter: 7 23:46:57 -4.25 -3.57 -536.276498 2 1 iter: 8 23:47:52 -4.79 -3.68 -536.291296 3 1 iter: 9 23:48:47 -4.87 -3.22 -536.276986 2 1 iter: 10 23:49:43 -5.18 -3.85 -536.277488 2 1 iter: 11 23:50:38 -5.39 -3.84 -536.276460 2 1 iter: 12 23:51:33 -5.63 -3.94 -536.275627 2 1 iter: 13 23:52:28 -5.75 -4.03 -536.273886 2 1 iter: 14 23:53:23 -6.09 -4.02 -536.278627 2 1 iter: 15 23:54:18 -5.94 -3.76 -536.274656 2 1 iter: 16 23:55:13 -6.12 -4.26 -536.274239 2 1 iter: 17 23:56:08 -6.51 -4.15 -536.274814 2 1 iter: 18 23:57:03 -6.81 -4.44 -536.274420 2 1 iter: 19 23:57:58 -7.08 -4.18 -536.274807 2 1 iter: 20 23:58:53 -6.88 -4.50 -536.275635 2 1 iter: 21 23:59:49 -7.36 -4.65 -536.275315 2 1 iter: 22 00:00:44 -7.37 -4.83 -536.275079 2 1 iter: 23 00:01:39 -7.30 -4.71 -536.275541 2 1 iter: 24 00:02:35 -7.75 -4.88 -536.275435 2 1 Converged after 24 iterations. Dipole moment: (-56.032060, -37.259891, -0.463335) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.281202 Potential: -591.610305 External: +0.000000 XC: -396.958735 Entropy (-ST): -1.745780 Local: +24.885293 -------------------------- Free energy: -537.148324 Extrapolated: -536.275435 Dipole-layer corrected work functions: 5.683141, 7.088861 eV Fermi level: -6.38600 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49116 0.49405 0 335 -6.42216 0.39295 0 336 -6.38652 0.33420 0 337 -6.33081 0.24362 1 334 -6.43446 0.41255 1 335 -6.40121 0.35863 1 336 -6.38531 0.33218 1 337 -6.35081 0.27527 No gap Forces in eV/Ang: 0 O -0.00025 -0.01242 -0.30857 1 O 0.00012 0.01698 0.54841 2 O -0.45370 -0.00764 -0.65087 3 O 0.45382 -0.00767 -0.65068 4 O -0.00039 -0.00223 -0.00247 5 O -0.00073 -0.20048 -0.11233 6 O -0.06802 -0.01436 0.00388 7 O 0.06699 -0.01488 0.00130 8 O -0.00513 -0.07167 0.04974 9 O 0.00017 0.01083 0.00599 10 O 0.00537 -0.00344 -0.00153 11 O -0.00522 0.00138 -0.00365 12 O -0.00327 -0.00510 -0.03763 13 O -0.03288 -0.00000 -0.00561 14 O -0.00021 0.01508 -0.30567 15 O 0.00031 0.00486 0.57734 16 O -0.45431 0.00519 -0.65071 17 O 0.45452 0.00522 -0.65060 18 O 0.00066 0.02080 -0.02529 19 O -0.00029 0.09530 -0.08930 20 O -0.06151 0.00670 -0.00495 21 O 0.06026 0.00625 -0.00767 22 O -0.00772 0.02345 0.06529 23 O 0.00077 -0.00925 0.01530 24 O 0.00375 0.01539 0.00740 25 O -0.00388 0.01148 0.00721 26 O -0.00350 0.02214 0.01439 27 O -0.00566 -0.00782 0.01982 28 O 0.00195 0.00234 0.01209 29 O -0.00021 -0.01575 -0.32795 30 O 0.00065 -0.00533 0.53741 31 O -0.45357 0.00099 -0.65703 32 O 0.45380 0.00096 -0.65688 33 O -0.00226 0.00819 0.00936 34 O -0.00010 0.02411 0.51501 35 O -0.00749 -0.00477 -0.05852 36 O 0.00662 -0.00382 -0.06128 37 O -0.00659 -0.01477 0.07500 38 O 0.00042 0.00922 0.02021 39 O 0.00927 0.00685 0.00575 40 O -0.00453 0.00539 0.00803 41 O 0.01000 0.01662 0.01355 42 O -0.00723 0.01336 0.00849 43 O 0.00001 -0.00934 1.43445 44 O 0.00021 0.00536 1.40690 45 O 0.00014 0.01053 1.43554 46 Ru -0.00012 0.00082 1.59877 47 Ru -0.00053 0.04935 -2.38924 48 Ru -0.00053 -0.11384 0.43907 49 Ru 0.00237 0.03117 -0.52341 50 Ru -0.00010 -0.00412 0.01530 51 Ru 0.00015 0.00304 -0.00277 52 Ru 0.01014 -0.01123 -0.03802 53 Ru 0.00757 0.02114 0.02769 54 Ru -0.00007 -0.00045 1.59676 55 Ru -0.00086 -0.04909 -2.39135 56 Ru -0.00089 -0.02722 0.37031 57 Ru 0.00148 0.03278 -0.31202 58 Ru 0.00120 0.01368 0.01029 59 Ru 0.00005 0.00143 0.00694 60 Ti -0.00178 -0.02249 0.01654 61 Ru 0.00002 0.00095 1.60696 62 Ru -0.00053 -0.00325 -2.41660 63 Ru -0.00211 0.06004 0.42614 64 Ru 0.00190 -0.04488 -0.32438 65 Ru 0.00012 0.01207 -0.00744 66 Ru -0.00041 0.01413 0.00697 67 Ru 0.00176 0.00031 -0.01521 68 O 0.00158 0.01455 -0.00362 69 O 0.00511 0.01032 -0.00242 70 O -0.00013 0.03125 -0.04711 71 O 0.03115 -0.01228 0.01053 72 Ti -0.00032 0.02695 0.00551 73 Ti -0.00092 -0.05258 -0.05815 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru O O O Ti O Ti O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196767 -0.021650 20.180328 ( 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 -0.002067 0.111375 23.344724 ( 0.0000, 0.0000, 0.0000) 9 O 3.197357 -0.004543 22.795578 ( 0.0000, 0.0000, 0.0000) 10 O 1.243799 1.545647 21.373008 ( 0.0000, 0.0000, 0.0000) 11 O 5.149125 1.545775 21.371604 ( 0.0000, 0.0000, 0.0000) 12 O 0.000094 -0.040706 25.861811 ( 0.0000, 0.0000, 0.0000) 13 O 4.420689 1.567276 24.843163 ( 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 3.196388 3.106873 20.186772 ( 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 -0.000841 3.020834 23.355943 ( 0.0000, 0.0000, 0.0000) 23 O 3.197138 3.097830 22.567281 ( 0.0000, 0.0000, 0.0000) 24 O 1.226494 4.660072 21.429841 ( 0.0000, 0.0000, 0.0000) 25 O 5.164692 4.659762 21.424391 ( 0.0000, 0.0000, 0.0000) 26 O -0.001414 3.088679 25.875442 ( 0.0000, 0.0000, 0.0000) 27 O 4.511480 4.728478 24.858671 ( 0.0000, 0.0000, 0.0000) 28 O 1.882049 4.726042 24.852567 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195828 6.219317 20.182181 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004164 6.202691 23.527008 ( 0.0000, 0.0000, 0.0000) 38 O 3.197295 6.184155 22.792690 ( 0.0000, 0.0000, 0.0000) 39 O 1.237378 7.759980 21.441708 ( 0.0000, 0.0000, 0.0000) 40 O 5.154364 7.759962 21.438689 ( 0.0000, 0.0000, 0.0000) 41 O 4.473185 7.736034 24.677430 ( 0.0000, 0.0000, 0.0000) 42 O 1.917945 7.737466 24.672872 ( 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 -0.001469 0.006654 21.350742 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196455 1.534295 21.468435 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195785 0.066181 24.923005 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001203 1.535692 24.857360 ( 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 -0.001491 3.087679 21.357905 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195687 4.673362 21.482796 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196625 3.203143 25.312287 ( 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 -0.002095 6.213777 21.414544 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195982 7.757490 21.511000 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195747 6.234359 24.956132 ( 0.0000, 0.0000, 0.0000) 68 O 3.185328 6.356732 26.638833 ( 0.0000, 0.0000, 0.0000) 69 O 3.186122 3.166551 26.945266 ( 0.0000, 0.0000, 0.0000) 70 O 3.195370 -0.227748 26.588122 ( 0.0000, 0.0000, 0.0000) 71 O 1.972763 1.568047 24.838262 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001366 7.979068 24.443758 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000579 4.469876 24.481646 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:04:40 -3.50 +inf -536.272699 3 1 iter: 2 00:05:36 -3.33 -3.07 -537.567175 3 1 iter: 3 00:06:31 -3.46 -2.10 -536.288815 3 1 iter: 4 00:07:26 -4.19 -2.95 -536.277945 3 1 iter: 5 00:08:21 -4.95 -3.74 -536.277211 2 1 iter: 6 00:09:16 -5.32 -3.98 -536.275092 2 1 iter: 7 00:10:12 -5.85 -3.90 -536.277521 2 1 iter: 8 00:11:07 -5.94 -4.08 -536.276682 2 1 iter: 9 00:12:02 -6.16 -4.22 -536.276566 2 1 iter: 10 00:12:57 -6.40 -4.33 -536.276423 2 1 iter: 11 00:13:52 -6.48 -4.22 -536.276397 2 1 iter: 12 00:14:47 -6.61 -4.46 -536.275375 2 1 iter: 13 00:15:42 -7.07 -4.30 -536.276920 2 1 iter: 14 00:16:37 -7.20 -4.36 -536.275797 2 1 iter: 15 00:17:32 -7.44 -4.48 -536.276447 2 1 Converged after 15 iterations. Dipole moment: (-55.996715, -37.216551, -0.463596) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +428.254286 Potential: -591.605262 External: +0.000000 XC: -396.939904 Entropy (-ST): -1.745679 Local: +24.887273 -------------------------- Free energy: -537.149286 Extrapolated: -536.276447 Dipole-layer corrected work functions: 5.682633, 7.089142 eV Fermi level: -6.38589 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49110 0.49412 0 335 -6.42196 0.39281 0 336 -6.38653 0.33440 0 337 -6.33066 0.24356 1 334 -6.43430 0.41248 1 335 -6.40128 0.35894 1 336 -6.38528 0.33233 1 337 -6.35058 0.27509 No gap Forces in eV/Ang: 0 O -0.00027 -0.01247 -0.30928 1 O 0.00013 0.01694 0.54885 2 O -0.45371 -0.00765 -0.64986 3 O 0.45384 -0.00768 -0.64965 4 O 0.00030 0.00405 -0.00328 5 O -0.00093 -0.19978 -0.10131 6 O -0.06833 -0.01479 0.00474 7 O 0.06726 -0.01528 0.00203 8 O -0.00220 -0.05923 0.04160 9 O 0.00084 0.00625 0.00743 10 O 0.00832 -0.00596 0.00190 11 O -0.00934 -0.00294 -0.00071 12 O -0.00315 0.00512 -0.01687 13 O -0.00669 0.00040 0.00175 14 O -0.00023 0.01598 -0.30616 15 O 0.00031 0.00503 0.57801 16 O -0.45438 0.00521 -0.64969 17 O 0.45460 0.00525 -0.64957 18 O -0.00005 0.01543 -0.01634 19 O 0.00024 0.09612 -0.08391 20 O -0.06158 0.00758 -0.00508 21 O 0.06024 0.00703 -0.00788 22 O -0.00697 0.00975 0.04613 23 O 0.00013 -0.00248 0.01469 24 O -0.00065 0.01653 0.00999 25 O 0.00101 0.01399 0.00984 26 O -0.00078 0.01540 0.00446 27 O -0.00088 -0.01843 0.01786 28 O 0.00178 -0.00912 0.01024 29 O -0.00022 -0.01591 -0.32830 30 O 0.00069 -0.00541 0.53783 31 O -0.45362 0.00100 -0.65602 32 O 0.45384 0.00097 -0.65586 33 O -0.00127 0.00805 0.01151 34 O -0.00022 0.02663 0.51635 35 O -0.00736 -0.00521 -0.05780 36 O 0.00649 -0.00422 -0.06077 37 O -0.00590 -0.02867 0.05591 38 O 0.00123 0.01112 0.01868 39 O 0.00929 0.00237 0.00323 40 O -0.00525 0.00212 0.00688 41 O -0.00537 0.00995 0.00444 42 O 0.01060 0.00692 0.00201 43 O 0.00003 -0.00944 1.43646 44 O 0.00023 0.00535 1.40885 45 O 0.00014 0.01063 1.43730 46 Ru -0.00013 0.00090 1.59884 47 Ru -0.00057 0.04966 -2.38722 48 Ru -0.00052 -0.11403 0.44255 49 Ru 0.00245 0.03029 -0.52009 50 Ru 0.00104 -0.00349 0.01304 51 Ru 0.00092 -0.00905 -0.00694 52 Ru 0.00602 -0.01334 -0.04559 53 Ru 0.00506 0.01542 0.01931 54 Ru -0.00006 -0.00040 1.59688 55 Ru -0.00089 -0.04913 -2.38902 56 Ru -0.00097 -0.02787 0.36906 57 Ru 0.00152 0.03133 -0.31038 58 Ru 0.00143 0.01345 0.01529 59 Ru 0.00054 0.01499 0.00951 60 Ti -0.00293 -0.00164 0.01174 61 Ru 0.00002 0.00085 1.60724 62 Ru -0.00054 -0.00351 -2.41422 63 Ru -0.00217 0.06057 0.43107 64 Ru 0.00188 -0.04312 -0.32170 65 Ru 0.00047 0.01016 0.01466 66 Ru 0.00047 0.00921 0.00782 67 Ru -0.00031 -0.01052 -0.00473 68 O -0.00997 0.01378 -0.00052 69 O 0.00407 -0.00636 0.01970 70 O 0.00030 0.04127 -0.03244 71 O 0.00177 -0.00614 0.00730 72 Ti 0.00168 0.02104 0.00028 73 Ti -0.00145 -0.03959 -0.04786 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO Ru O O O O TiO Ti O O O Ru O Ru ORu O Ru O O O Ru O RuO O ORu Ru O O Ru O Ru Ru O O O O RuORu O Ru O O Ru RuO O O Ru O Ru 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 3.196710 -0.022071 20.180910 ( 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 -0.002488 0.107082 23.349875 ( 0.0000, 0.0000, 0.0000) 9 O 3.197296 -0.003314 22.799449 ( 0.0000, 0.0000, 0.0000) 10 O 1.243123 1.546426 21.375072 ( 0.0000, 0.0000, 0.0000) 11 O 5.150006 1.547037 21.373595 ( 0.0000, 0.0000, 0.0000) 12 O -0.000252 -0.039343 25.864142 ( 0.0000, 0.0000, 0.0000) 13 O 4.419273 1.569629 24.847706 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196187 3.107536 20.185929 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.000640 3.024029 23.360536 ( 0.0000, 0.0000, 0.0000) 23 O 3.197193 3.097223 22.566640 ( 0.0000, 0.0000, 0.0000) 24 O 1.226741 4.661315 21.431318 ( 0.0000, 0.0000, 0.0000) 25 O 5.164064 4.660298 21.425163 ( 0.0000, 0.0000, 0.0000) 26 O -0.001776 3.088331 25.883767 ( 0.0000, 0.0000, 0.0000) 27 O 4.510191 4.728115 24.870814 ( 0.0000, 0.0000, 0.0000) 28 O 1.883230 4.726469 24.863588 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195566 6.219648 20.183462 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005226 6.199584 23.539270 ( 0.0000, 0.0000, 0.0000) 38 O 3.197176 6.183589 22.793158 ( 0.0000, 0.0000, 0.0000) 39 O 1.236963 7.760947 21.445296 ( 0.0000, 0.0000, 0.0000) 40 O 5.154839 7.760916 21.442176 ( 0.0000, 0.0000, 0.0000) 41 O 4.474234 7.736785 24.678483 ( 0.0000, 0.0000, 0.0000) 42 O 1.916942 7.738185 24.673914 ( 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 -0.001573 0.007180 21.353200 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196457 1.534188 21.469511 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196714 0.066600 24.921958 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000621 1.537756 24.863484 ( 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 -0.001361 3.089134 21.359383 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195501 4.672891 21.484114 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196467 3.201418 25.329174 ( 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 -0.002342 6.214518 21.415143 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195867 7.758645 21.513083 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195832 6.235229 24.959739 ( 0.0000, 0.0000, 0.0000) 68 O 3.186176 6.368535 26.641698 ( 0.0000, 0.0000, 0.0000) 69 O 3.185350 3.173250 26.961228 ( 0.0000, 0.0000, 0.0000) 70 O 3.196550 -0.236004 26.585447 ( 0.0000, 0.0000, 0.0000) 71 O 1.974820 1.569063 24.844442 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001533 7.978265 24.449007 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000623 4.469528 24.485062 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:19:37 -2.39 +inf -536.668097 3 1 iter: 2 00:20:32 -1.71 -2.23 -578.992483 3 1 iter: 3 00:21:27 -2.18 -1.32 -540.719522 4 1 iter: 4 00:22:23 -2.21 -1.86 -536.399847 3 1 iter: 5 00:23:18 -2.95 -2.71 -536.346638 3 1 iter: 6 00:24:13 -3.45 -2.74 -536.287124 3 1 iter: 7 00:25:08 -3.72 -3.35 -536.275748 3 1 iter: 8 00:26:03 -4.46 -3.03 -536.303470 3 1 iter: 9 00:26:58 -4.52 -3.09 -536.289396 3 1 iter: 10 00:27:54 -4.57 -3.31 -536.286462 2 1 iter: 11 00:28:49 -4.78 -3.38 -536.285725 2 1 iter: 12 00:29:44 -5.10 -3.35 -536.282077 3 1 iter: 13 00:30:39 -4.91 -3.61 -536.271195 3 1 iter: 14 00:31:34 -5.23 -3.27 -536.280992 3 1 iter: 15 00:32:29 -5.53 -3.65 -536.279112 2 1 iter: 16 00:33:24 -5.37 -3.84 -536.275308 2 1 iter: 17 00:34:19 -5.58 -3.83 -536.276911 2 1 iter: 18 00:35:15 -5.94 -4.19 -536.276413 2 1 iter: 19 00:36:10 -6.33 -3.96 -536.276536 2 1 iter: 20 00:37:05 -6.64 -4.16 -536.277438 2 1 iter: 21 00:38:00 -6.62 -4.35 -536.277865 2 1 iter: 22 00:38:55 -6.84 -4.47 -536.276766 2 1 iter: 23 00:39:50 -6.63 -4.31 -536.277802 2 1 iter: 24 00:40:45 -7.01 -4.64 -536.277800 2 1 iter: 25 00:41:40 -7.12 -4.69 -536.277742 2 1 iter: 26 00:42:36 -7.63 -4.61 -536.277517 2 1 Converged after 26 iterations. Dipole moment: (-55.892683, -37.198321, -0.464749) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.647151 Potential: -591.121827 External: +0.000000 XC: -396.817145 Entropy (-ST): -1.747168 Local: +24.887887 -------------------------- Free energy: -537.151102 Extrapolated: -536.277517 Dipole-layer corrected work functions: 5.682931, 7.092940 eV Fermi level: -6.38794 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49248 0.49327 0 335 -6.42324 0.39157 0 336 -6.38922 0.33547 0 337 -6.33313 0.24422 1 334 -6.43556 0.41125 1 335 -6.40377 0.35968 1 336 -6.38762 0.33281 1 337 -6.35244 0.27478 No gap Forces in eV/Ang: 0 O -0.00028 -0.01254 -0.30764 1 O 0.00018 0.01684 0.55139 2 O -0.45335 -0.00770 -0.65085 3 O 0.45350 -0.00775 -0.65062 4 O 0.00123 0.01065 -0.01141 5 O -0.00098 -0.19705 -0.06784 6 O -0.06761 -0.01534 0.00436 7 O 0.06644 -0.01600 0.00128 8 O 0.00944 -0.01030 0.00038 9 O 0.00165 -0.00268 0.02109 10 O 0.01183 -0.01267 0.00723 11 O -0.01626 -0.01520 0.00378 12 O -0.00174 0.01063 0.01642 13 O 0.03023 -0.01460 0.02411 14 O -0.00028 0.01867 -0.30483 15 O 0.00039 0.00539 0.57935 16 O -0.45410 0.00521 -0.65053 17 O 0.45430 0.00526 -0.65038 18 O -0.00006 0.00534 0.01052 19 O 0.00108 0.09858 -0.06317 20 O -0.06229 0.00904 -0.00486 21 O 0.06073 0.00852 -0.00794 22 O -0.00811 -0.04481 -0.02283 23 O -0.00085 0.00326 0.00915 24 O -0.00656 0.01747 0.00795 25 O 0.01039 0.01803 0.01211 26 O 0.00481 -0.00485 -0.02652 27 O 0.01282 -0.03014 -0.00304 28 O -0.01325 -0.02650 -0.01123 29 O -0.00018 -0.01610 -0.32733 30 O 0.00081 -0.00554 0.54066 31 O -0.45333 0.00113 -0.65686 32 O 0.45355 0.00112 -0.65669 33 O 0.00183 0.01247 0.01382 34 O -0.00020 0.03260 0.53286 35 O -0.00699 -0.00584 -0.05841 36 O 0.00609 -0.00471 -0.06159 37 O 0.01434 -0.05870 -0.05263 38 O 0.00279 0.02187 0.02896 39 O 0.01444 -0.00898 -0.00868 40 O -0.00831 -0.00641 -0.00133 41 O -0.02999 -0.01216 -0.00772 42 O 0.04000 -0.01276 -0.00593 43 O 0.00006 -0.00975 1.43531 44 O 0.00024 0.00507 1.40733 45 O 0.00016 0.01115 1.43536 46 Ru -0.00013 0.00113 1.59849 47 Ru -0.00067 0.05088 -2.39041 48 Ru -0.00080 -0.11533 0.44483 49 Ru 0.00265 0.02721 -0.51351 50 Ru 0.00366 -0.00644 0.00941 51 Ru 0.00202 -0.00488 -0.01170 52 Ru -0.00440 -0.02013 -0.03150 53 Ru -0.00318 -0.00525 0.00969 54 Ru -0.00006 -0.00035 1.59652 55 Ru -0.00097 -0.04942 -2.39111 56 Ru -0.00112 -0.02860 0.36582 57 Ru 0.00152 0.02491 -0.30533 58 Ru -0.00140 0.00400 0.01190 59 Ru 0.00148 0.02232 -0.00754 60 Ti -0.00380 0.03945 0.08778 61 Ru 0.00004 0.00067 1.60726 62 Ru -0.00055 -0.00446 -2.41599 63 Ru -0.00271 0.06197 0.43984 64 Ru 0.00203 -0.03675 -0.31698 65 Ru 0.00182 0.00821 0.03616 66 Ru 0.00107 -0.00092 0.00652 67 Ru -0.00171 -0.02015 0.03307 68 O -0.01590 0.02262 -0.01110 69 O 0.00529 -0.04322 0.03366 70 O -0.00728 0.08950 -0.01801 71 O -0.04151 -0.00400 0.01145 72 Ti 0.00604 -0.01062 0.00957 73 Ti -0.00354 0.04507 0.00631 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO Ru O O O O TiO Ti O O O Ru O Ru ORu O Ru O O O Ru O RuO O ORu Ru O O Ru O Ru Ru OO O O O RuORu O Ru O O Ru RuO O O Ru O Ru 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 3.196674 -0.022527 20.181604 ( 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 -0.002445 0.105296 23.353601 ( 0.0000, 0.0000, 0.0000) 9 O 3.197270 -0.002235 22.803392 ( 0.0000, 0.0000, 0.0000) 10 O 1.242805 1.546671 21.376631 ( 0.0000, 0.0000, 0.0000) 11 O 5.150330 1.547573 21.375101 ( 0.0000, 0.0000, 0.0000) 12 O -0.000436 -0.040027 25.864197 ( 0.0000, 0.0000, 0.0000) 13 O 4.417986 1.571253 24.854927 ( 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 3.196100 3.108265 20.185761 ( 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 -0.000626 3.025102 23.363815 ( 0.0000, 0.0000, 0.0000) 23 O 3.197163 3.096499 22.566921 ( 0.0000, 0.0000, 0.0000) 24 O 1.226879 4.661942 21.432161 ( 0.0000, 0.0000, 0.0000) 25 O 5.163693 4.660502 21.425638 ( 0.0000, 0.0000, 0.0000) 26 O -0.001965 3.089230 25.888367 ( 0.0000, 0.0000, 0.0000) 27 O 4.509908 4.728032 24.881766 ( 0.0000, 0.0000, 0.0000) 28 O 1.883459 4.727047 24.873723 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195382 6.220094 20.185177 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005668 6.195685 23.544997 ( 0.0000, 0.0000, 0.0000) 38 O 3.197156 6.183042 22.795565 ( 0.0000, 0.0000, 0.0000) 39 O 1.236981 7.761367 21.447640 ( 0.0000, 0.0000, 0.0000) 40 O 5.154925 7.761343 21.444555 ( 0.0000, 0.0000, 0.0000) 41 O 4.475005 7.736630 24.679385 ( 0.0000, 0.0000, 0.0000) 42 O 1.916344 7.737904 24.674876 ( 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 -0.001620 0.007428 21.355097 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196433 1.534148 21.470691 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197313 0.066620 24.922016 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000226 1.539646 24.869693 ( 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 -0.001337 3.089772 21.360571 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195380 4.672777 21.485875 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196292 3.201315 25.346364 ( 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 -0.002482 6.214897 21.414629 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195781 7.759167 21.515671 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195931 6.235776 24.964719 ( 0.0000, 0.0000, 0.0000) 68 O 3.186524 6.378165 26.645170 ( 0.0000, 0.0000, 0.0000) 69 O 3.184928 3.177753 26.977138 ( 0.0000, 0.0000, 0.0000) 70 O 3.196963 -0.242630 26.584141 ( 0.0000, 0.0000, 0.0000) 71 O 1.976350 1.569991 24.852465 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001501 7.977571 24.451307 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000673 4.471572 24.485609 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:44:41 -2.47 +inf -536.313396 3 1 iter: 2 00:45:36 -2.48 -2.64 -543.348793 3 1 iter: 3 00:46:31 -2.68 -1.71 -536.342561 3 1 iter: 4 00:47:27 -3.38 -2.84 -536.303214 3 1 iter: 5 00:48:22 -4.08 -3.02 -536.290742 3 1 iter: 6 00:49:17 -4.38 -3.34 -536.281137 3 1 iter: 7 00:50:12 -4.87 -3.59 -536.282083 2 1 iter: 8 00:51:07 -4.95 -3.63 -536.282948 2 1 iter: 9 00:52:02 -5.07 -3.67 -536.279252 2 1 iter: 10 00:52:57 -5.45 -3.83 -536.280339 2 1 iter: 11 00:53:52 -5.67 -3.82 -536.281301 3 1 iter: 12 00:54:46 -5.61 -3.76 -536.278850 3 1 iter: 13 00:55:41 -5.76 -4.02 -536.277933 2 1 iter: 14 00:56:36 -6.07 -3.87 -536.280554 2 1 iter: 15 00:57:31 -6.35 -4.13 -536.279076 2 1 iter: 16 00:58:26 -6.64 -4.16 -536.279347 2 1 iter: 17 00:59:21 -6.83 -4.32 -536.279969 2 1 iter: 18 01:00:16 -7.08 -4.27 -536.280081 2 1 iter: 19 01:01:12 -7.12 -4.55 -536.279484 2 1 iter: 20 01:02:07 -6.79 -4.36 -536.280425 2 1 iter: 21 01:03:02 -7.12 -4.53 -536.280209 2 1 iter: 22 01:03:57 -6.91 -4.70 -536.280081 2 1 iter: 23 01:04:52 -7.06 -4.87 -536.280242 2 1 iter: 24 01:05:48 -7.19 -4.82 -536.280486 2 1 iter: 25 01:06:43 -7.49 -4.43 -536.279895 2 1 Converged after 25 iterations. Dipole moment: (-55.861206, -37.066897, -0.464042) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.112150 Potential: -590.697506 External: +0.000000 XC: -396.711857 Entropy (-ST): -1.746964 Local: +24.890800 -------------------------- Free energy: -537.153377 Extrapolated: -536.279895 Dipole-layer corrected work functions: 5.683090, 7.090955 eV Fermi level: -6.38702 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49112 0.49270 0 335 -6.42170 0.39055 0 336 -6.38931 0.33715 0 337 -6.33199 0.24386 1 334 -6.43407 0.41033 1 335 -6.40334 0.36047 1 336 -6.38704 0.33336 1 337 -6.35168 0.27504 No gap Forces in eV/Ang: 0 O -0.00030 -0.01257 -0.30879 1 O 0.00020 0.01701 0.55368 2 O -0.45325 -0.00772 -0.65074 3 O 0.45340 -0.00777 -0.65050 4 O 0.00214 0.01635 -0.01421 5 O -0.00122 -0.19726 -0.04320 6 O -0.06782 -0.01576 0.00430 7 O 0.06658 -0.01645 0.00102 8 O 0.00970 0.01854 -0.04034 9 O 0.00206 -0.00339 0.03820 10 O 0.01081 -0.01663 0.00895 11 O -0.01544 -0.02308 0.00559 12 O -0.00094 0.02285 0.05360 13 O 0.03857 -0.01545 0.05236 14 O -0.00030 0.02039 -0.30588 15 O 0.00040 0.00576 0.58095 16 O -0.45410 0.00530 -0.65034 17 O 0.45429 0.00536 -0.65017 18 O -0.00045 -0.00405 0.02244 19 O 0.00161 0.10042 -0.04716 20 O -0.06329 0.01050 -0.00499 21 O 0.06160 0.00990 -0.00823 22 O -0.00694 -0.05546 -0.04451 23 O -0.00141 0.01112 -0.00360 24 O -0.01046 0.01656 0.00861 25 O 0.01573 0.01952 0.01604 26 O 0.00514 -0.02975 -0.01714 27 O 0.00920 -0.03559 -0.00537 28 O -0.01555 -0.04367 -0.00810 29 O -0.00018 -0.01638 -0.32915 30 O 0.00090 -0.00569 0.54393 31 O -0.45325 0.00107 -0.65671 32 O 0.45348 0.00106 -0.65652 33 O 0.00565 0.01091 0.00352 34 O -0.00039 0.03763 0.53547 35 O -0.00708 -0.00656 -0.05879 36 O 0.00617 -0.00534 -0.06219 37 O 0.02554 -0.04191 -0.08493 38 O 0.00323 0.02723 0.01826 39 O 0.01474 -0.01266 -0.00683 40 O -0.01167 -0.01046 0.00023 41 O -0.03454 -0.02476 -0.01550 42 O 0.04657 -0.02260 -0.01330 43 O 0.00007 -0.01026 1.43601 44 O 0.00025 0.00528 1.40800 45 O 0.00017 0.01136 1.43558 46 Ru -0.00014 0.00120 1.59800 47 Ru -0.00072 0.05161 -2.39118 48 Ru -0.00090 -0.11735 0.45026 49 Ru 0.00277 0.02541 -0.50750 50 Ru 0.00498 -0.00567 -0.00157 51 Ru 0.00216 -0.00359 -0.01305 52 Ru -0.01265 -0.00767 -0.02444 53 Ru -0.00963 -0.01901 -0.01115 54 Ru -0.00005 -0.00011 1.59589 55 Ru -0.00102 -0.04962 -2.39163 56 Ru -0.00117 -0.02834 0.36746 57 Ru 0.00155 0.01918 -0.30225 58 Ru -0.00251 -0.00496 0.00819 59 Ru 0.00204 0.02779 -0.01184 60 Ti -0.00086 0.05854 0.07354 61 Ru 0.00004 0.00048 1.60699 62 Ru -0.00058 -0.00509 -2.41640 63 Ru -0.00309 0.06327 0.45072 64 Ru 0.00216 -0.03061 -0.31386 65 Ru 0.00311 0.00125 0.04168 66 Ru 0.00219 -0.00858 0.00435 67 Ru -0.00284 -0.03018 0.01086 68 O 0.00600 -0.00316 0.00035 69 O 0.00567 -0.05745 0.08707 70 O -0.00704 0.08619 0.00886 71 O -0.04766 -0.00130 0.04225 72 Ti 0.00779 -0.02357 0.01179 73 Ti -0.00433 0.05123 0.03524 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO Ru O O O O TiO Ti O O O Ru O Ru ORu O Ru O O O Ru O RuO O ORu Ru O O RuO Ru Ru OO O O O RuORu O Ru O O Ru RuO O O Ru O Ru 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 3.196594 -0.023537 20.183176 ( 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 -0.002315 0.101562 23.361886 ( 0.0000, 0.0000, 0.0000) 9 O 3.197208 0.000171 22.812631 ( 0.0000, 0.0000, 0.0000) 10 O 1.242087 1.547222 21.380321 ( 0.0000, 0.0000, 0.0000) 11 O 5.151063 1.548769 21.378679 ( 0.0000, 0.0000, 0.0000) 12 O -0.000842 -0.041524 25.864742 ( 0.0000, 0.0000, 0.0000) 13 O 4.415003 1.575042 24.871876 ( 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 3.195896 3.109766 20.185399 ( 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 -0.000547 3.027646 23.371252 ( 0.0000, 0.0000, 0.0000) 23 O 3.197087 3.094919 22.567394 ( 0.0000, 0.0000, 0.0000) 24 O 1.227140 4.663330 21.434070 ( 0.0000, 0.0000, 0.0000) 25 O 5.162892 4.660935 21.426694 ( 0.0000, 0.0000, 0.0000) 26 O -0.002385 3.090999 25.899083 ( 0.0000, 0.0000, 0.0000) 27 O 4.509252 4.727834 24.907203 ( 0.0000, 0.0000, 0.0000) 28 O 1.883974 4.728294 24.897336 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.194978 6.221101 20.189042 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006618 6.186887 23.557887 ( 0.0000, 0.0000, 0.0000) 38 O 3.197104 6.181723 22.800972 ( 0.0000, 0.0000, 0.0000) 39 O 1.236994 7.762268 21.453072 ( 0.0000, 0.0000, 0.0000) 40 O 5.155112 7.762263 21.450047 ( 0.0000, 0.0000, 0.0000) 41 O 4.476745 7.736153 24.681384 ( 0.0000, 0.0000, 0.0000) 42 O 1.914986 7.737160 24.677070 ( 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 -0.001721 0.008001 21.359381 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196379 1.533978 21.473476 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198632 0.066707 24.922447 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000650 1.543846 24.883874 ( 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 -0.001290 3.091175 21.363287 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195097 4.672508 21.489793 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195916 3.201359 25.386362 ( 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 -0.002806 6.215708 21.413661 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195582 7.760307 21.521646 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196147 6.237036 24.976320 ( 0.0000, 0.0000, 0.0000) 68 O 3.187415 6.400391 26.653427 ( 0.0000, 0.0000, 0.0000) 69 O 3.183923 3.188202 27.014468 ( 0.0000, 0.0000, 0.0000) 70 O 3.197938 -0.258381 26.581462 ( 0.0000, 0.0000, 0.0000) 71 O 1.979893 1.572232 24.871182 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001421 7.976169 24.456574 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000782 4.476172 24.487210 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:08:48 -1.75 +inf -536.363654 3 1 iter: 2 01:09:43 -2.09 -2.48 -549.557656 3 1 iter: 3 01:10:38 -2.38 -1.58 -536.448043 3 1 iter: 4 01:11:33 -3.00 -2.63 -536.310784 3 1 iter: 5 01:12:29 -3.61 -2.86 -536.290253 3 1 iter: 6 01:13:24 -3.95 -3.17 -536.277638 3 1 iter: 7 01:14:19 -4.49 -3.24 -536.285058 3 1 iter: 8 01:15:14 -4.32 -3.25 -536.281645 3 1 iter: 9 01:16:09 -4.49 -3.39 -536.275466 2 1 iter: 10 01:17:04 -4.79 -3.51 -536.283902 2 1 iter: 11 01:18:00 -4.96 -3.31 -536.276574 3 1 iter: 12 01:18:55 -4.96 -3.42 -536.272159 3 1 iter: 13 01:19:50 -5.33 -3.49 -536.275238 2 1 iter: 14 01:20:45 -5.43 -3.82 -536.275658 2 1 iter: 15 01:21:40 -5.74 -3.91 -536.274619 2 1 iter: 16 01:22:35 -5.95 -3.79 -536.278939 2 1 iter: 17 01:23:30 -6.27 -3.76 -536.277154 2 1 iter: 18 01:24:25 -6.52 -4.13 -536.276801 2 1 iter: 19 01:25:20 -6.06 -4.10 -536.277419 2 1 iter: 20 01:26:15 -5.98 -4.22 -536.278435 2 1 iter: 21 01:27:10 -6.08 -4.04 -536.277252 2 1 iter: 22 01:28:05 -6.42 -4.40 -536.277721 2 1 iter: 23 01:29:00 -6.73 -4.23 -536.277178 2 1 iter: 24 01:29:56 -6.61 -4.46 -536.276921 2 1 iter: 25 01:30:51 -7.02 -4.33 -536.276753 2 1 iter: 26 01:31:46 -7.34 -4.82 -536.277219 2 1 iter: 27 01:32:41 -7.50 -4.47 -536.276734 1 1 Converged after 27 iterations. Dipole moment: (-55.797198, -36.851886, -0.463232) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.735722 Potential: -589.594133 External: +0.000000 XC: -396.444635 Entropy (-ST): -1.745702 Local: +24.899163 -------------------------- Free energy: -537.149585 Extrapolated: -536.276734 Dipole-layer corrected work functions: 5.682738, 7.088146 eV Fermi level: -6.38544 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.48887 0.49183 0 335 -6.41877 0.38837 0 336 -6.39016 0.34120 0 337 -6.32966 0.24271 1 334 -6.43135 0.40853 1 335 -6.40296 0.36246 1 336 -6.38609 0.33441 1 337 -6.35020 0.27520 Gap: 0.035 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 -0.00035 -0.01263 -0.30811 1 O 0.00026 0.01754 0.55926 2 O -0.45286 -0.00782 -0.65047 3 O 0.45304 -0.00791 -0.65018 4 O 0.00380 0.02889 -0.01734 5 O -0.00177 -0.19764 0.01248 6 O -0.06799 -0.01670 0.00579 7 O 0.06657 -0.01748 0.00204 8 O 0.00149 0.11213 -0.14339 9 O 0.00434 -0.01356 0.02891 10 O 0.00982 -0.02922 0.00870 11 O -0.01390 -0.04416 0.00555 12 O 0.00086 0.05053 0.13014 13 O 0.07960 -0.01377 0.03392 14 O -0.00035 0.02412 -0.30483 15 O 0.00044 0.00636 0.58496 16 O -0.45389 0.00539 -0.64988 17 O 0.45406 0.00550 -0.64967 18 O -0.00144 -0.02316 0.05147 19 O 0.00274 0.10403 -0.01067 20 O -0.06536 0.01374 -0.00329 21 O 0.06337 0.01301 -0.00689 22 O -0.00499 -0.08005 -0.06254 23 O -0.00265 0.02556 -0.02968 24 O -0.01902 0.01466 0.00698 25 O 0.02822 0.02317 0.02476 26 O 0.00776 -0.08555 -0.00132 27 O 0.02670 -0.04268 -0.06395 28 O -0.01118 -0.05807 -0.01110 29 O -0.00018 -0.01698 -0.32943 30 O 0.00110 -0.00593 0.55204 31 O -0.45291 0.00112 -0.65629 32 O 0.45317 0.00111 -0.65608 33 O 0.01537 0.00950 -0.02026 34 O -0.00084 0.04887 0.54610 35 O -0.00702 -0.00822 -0.05801 36 O 0.00610 -0.00680 -0.06189 37 O 0.03544 0.00889 -0.14532 38 O 0.00357 0.04563 0.00093 39 O 0.01910 -0.01777 -0.00174 40 O -0.02364 -0.01598 0.00679 41 O -0.04576 -0.05546 -0.03134 42 O 0.06348 -0.04806 -0.02912 43 O 0.00011 -0.01114 1.43773 44 O 0.00027 0.00533 1.40959 45 O 0.00019 0.01201 1.43634 46 Ru -0.00016 0.00158 1.59721 47 Ru -0.00085 0.05301 -2.39045 48 Ru -0.00113 -0.12163 0.46440 49 Ru 0.00305 0.02146 -0.49315 50 Ru 0.00781 -0.00351 -0.02542 51 Ru 0.00279 -0.00356 -0.01600 52 Ru -0.03048 0.02153 0.00358 53 Ru -0.02357 -0.05493 -0.05270 54 Ru -0.00004 0.00001 1.59479 55 Ru -0.00113 -0.05012 -2.38962 56 Ru -0.00125 -0.02849 0.37224 57 Ru 0.00161 0.00650 -0.29385 58 Ru -0.00456 -0.02526 -0.00019 59 Ru 0.00352 0.04121 -0.02162 60 Ti 0.00175 0.10399 -0.25594 61 Ru 0.00005 0.00023 1.60673 62 Ru -0.00063 -0.00624 -2.41431 63 Ru -0.00387 0.06660 0.47618 64 Ru 0.00245 -0.01721 -0.30571 65 Ru 0.00594 -0.01342 0.05560 66 Ru 0.00486 -0.02308 0.00253 67 Ru -0.00666 -0.04784 -0.02745 68 O 0.02389 0.02876 0.06659 69 O -0.01950 -0.08818 0.16119 70 O -0.00331 0.09622 0.07769 71 O -0.06751 -0.00107 0.02700 72 Ti 0.01165 -0.04360 0.01668 73 Ti -0.00660 0.06603 0.11147 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO Ru O O O O TiO Ti O O O Ru O Ru ORu O Ru O O O Ru O RuO O ORu Ru O O RuO Ru Ru OO O O O RuORu O Ru O O Ru RuO O O Ru O Ru 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 3.196681 -0.022681 20.181914 ( 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 -0.002194 0.105260 23.354982 ( 0.0000, 0.0000, 0.0000) 9 O 3.197300 -0.001698 22.805561 ( 0.0000, 0.0000, 0.0000) 10 O 1.243054 1.546280 21.376932 ( 0.0000, 0.0000, 0.0000) 11 O 5.149934 1.547224 21.375321 ( 0.0000, 0.0000, 0.0000) 12 O -0.000498 -0.041333 25.862695 ( 0.0000, 0.0000, 0.0000) 13 O 4.417481 1.571597 24.860102 ( 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 3.196122 3.108995 20.185989 ( 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 -0.000913 3.023894 23.365164 ( 0.0000, 0.0000, 0.0000) 23 O 3.197091 3.096057 22.567913 ( 0.0000, 0.0000, 0.0000) 24 O 1.226854 4.662275 21.432424 ( 0.0000, 0.0000, 0.0000) 25 O 5.163741 4.660760 21.425997 ( 0.0000, 0.0000, 0.0000) 26 O -0.001961 3.090477 25.888378 ( 0.0000, 0.0000, 0.0000) 27 O 4.510493 4.727661 24.886458 ( 0.0000, 0.0000, 0.0000) 28 O 1.882915 4.727071 24.878166 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195358 6.220587 20.186443 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005478 6.192640 23.544520 ( 0.0000, 0.0000, 0.0000) 38 O 3.197241 6.183179 22.798408 ( 0.0000, 0.0000, 0.0000) 39 O 1.237487 7.761283 21.448067 ( 0.0000, 0.0000, 0.0000) 40 O 5.154590 7.761279 21.445192 ( 0.0000, 0.0000, 0.0000) 41 O 4.475066 7.736129 24.679833 ( 0.0000, 0.0000, 0.0000) 42 O 1.916624 7.737252 24.675276 ( 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 -0.001573 0.007349 21.355855 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196429 1.534222 21.471153 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197462 0.066295 24.921799 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000119 1.540620 24.873475 ( 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 -0.001384 3.089720 21.361148 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195382 4.673257 21.487188 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196138 3.202322 25.354801 ( 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 -0.002459 6.215066 21.413756 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195776 7.759156 21.517394 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195983 6.235545 24.967978 ( 0.0000, 0.0000, 0.0000) 68 O 3.186333 6.382111 26.647305 ( 0.0000, 0.0000, 0.0000) 69 O 3.184957 3.178191 26.985325 ( 0.0000, 0.0000, 0.0000) 70 O 3.196656 -0.243536 26.583669 ( 0.0000, 0.0000, 0.0000) 71 O 1.976692 1.570277 24.857692 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001303 7.977133 24.450535 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000753 4.473883 24.483345 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:34:47 -1.94 +inf -536.945392 3 1 iter: 2 01:35:42 -1.71 -2.26 -577.771263 35 1 iter: 3 01:36:37 -1.97 -1.37 -536.693031 37 1 iter: 4 01:37:32 -2.58 -2.35 -536.345613 4 1 iter: 5 01:38:27 -3.42 -2.86 -536.301767 3 1 iter: 6 01:39:22 -3.86 -3.08 -536.283909 2 1 iter: 7 01:40:18 -4.17 -3.10 -536.279257 3 1 iter: 8 01:41:13 -4.09 -3.09 -536.323347 3 1 iter: 9 01:42:08 -4.50 -2.92 -536.279381 3 1 iter: 10 01:43:03 -4.40 -3.03 -536.301685 2 1 iter: 11 01:43:58 -4.56 -3.11 -536.283684 2 1 iter: 12 01:44:53 -4.77 -3.45 -536.297803 3 1 iter: 13 01:45:48 -4.95 -3.15 -536.286736 2 1 iter: 14 01:46:43 -5.06 -3.58 -536.286911 2 1 iter: 15 01:47:38 -5.13 -3.57 -536.279551 3 1 iter: 16 01:48:33 -5.64 -3.74 -536.283301 3 1 iter: 17 01:49:28 -5.80 -3.97 -536.282239 2 1 iter: 18 01:50:23 -5.78 -4.08 -536.285289 2 1 iter: 19 01:51:19 -5.92 -3.69 -536.280787 2 1 iter: 20 01:52:14 -6.11 -3.97 -536.282865 2 1 iter: 21 01:53:09 -6.08 -4.19 -536.281651 2 1 iter: 22 01:54:04 -6.57 -4.39 -536.281382 2 1 iter: 23 01:54:59 -6.18 -4.14 -536.281919 2 1 iter: 24 01:55:54 -6.47 -4.60 -536.281895 2 1 iter: 25 01:56:49 -6.88 -4.67 -536.282151 2 1 iter: 26 01:57:44 -7.36 -4.84 -536.282204 2 1 iter: 27 01:58:40 -7.70 -4.85 -536.281823 2 1 Converged after 27 iterations. Dipole moment: (-55.878393, -36.951787, -0.463079) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.848433 Potential: -590.475850 External: +0.000000 XC: -396.666764 Entropy (-ST): -1.746294 Local: +24.885505 -------------------------- Free energy: -537.154970 Extrapolated: -536.281823 Dipole-layer corrected work functions: 5.683480, 7.088421 eV Fermi level: -6.38595 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.48968 0.49222 0 335 -6.42042 0.39021 0 336 -6.38902 0.33845 0 337 -6.33068 0.24349 1 334 -6.43267 0.40981 1 335 -6.40253 0.36090 1 336 -6.38618 0.33372 1 337 -6.35094 0.27557 Gap: 0.035 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 -0.01242 -0.30967 1 O 0.00020 0.01740 0.55447 2 O -0.45382 -0.00780 -0.65078 3 O 0.45397 -0.00785 -0.65053 4 O 0.00242 0.01625 -0.01025 5 O -0.00139 -0.19964 -0.03614 6 O -0.06844 -0.01587 0.00522 7 O 0.06718 -0.01649 0.00200 8 O 0.00656 0.02075 -0.05961 9 O 0.00195 -0.00419 0.04114 10 O 0.00223 -0.01216 0.01287 11 O -0.00443 -0.01935 0.00992 12 O -0.00050 0.02364 0.07198 13 O 0.02993 -0.01340 0.05124 14 O -0.00028 0.02078 -0.30637 15 O 0.00037 0.00568 0.58165 16 O -0.45472 0.00536 -0.65040 17 O 0.45490 0.00544 -0.65023 18 O -0.00075 -0.01017 0.02374 19 O 0.00180 0.10189 -0.04034 20 O -0.06392 0.01171 -0.00449 21 O 0.06224 0.01100 -0.00773 22 O -0.00563 -0.04262 -0.04398 23 O -0.00170 0.01722 -0.02077 24 O -0.00945 0.01223 0.01197 25 O 0.01488 0.01657 0.02058 26 O 0.00630 -0.03942 -0.00687 27 O 0.00210 -0.02781 0.00030 28 O -0.00947 -0.04403 0.00150 29 O -0.00020 -0.01648 -0.32996 30 O 0.00092 -0.00567 0.54624 31 O -0.45378 0.00105 -0.65677 32 O 0.45403 0.00103 -0.65658 33 O 0.00821 0.00671 -0.01021 34 O -0.00071 0.04052 0.53113 35 O -0.00729 -0.00699 -0.05803 36 O 0.00642 -0.00575 -0.06155 37 O 0.02409 -0.01540 -0.07688 38 O 0.00315 0.02438 0.00350 39 O 0.00518 -0.01109 0.00231 40 O -0.00577 -0.00935 0.00835 41 O -0.02071 -0.02935 -0.01903 42 O 0.03139 -0.02431 -0.01797 43 O 0.00008 -0.01062 1.43485 44 O 0.00024 0.00540 1.40711 45 O 0.00017 0.01142 1.43452 46 Ru -0.00015 0.00131 1.59806 47 Ru -0.00071 0.05154 -2.39397 48 Ru -0.00084 -0.11892 0.45256 49 Ru 0.00272 0.02489 -0.50504 50 Ru 0.00408 -0.00238 -0.01270 51 Ru 0.00118 0.00449 -0.00886 52 Ru -0.01529 0.01143 -0.01827 53 Ru -0.01269 -0.02316 -0.03459 54 Ru -0.00004 -0.00016 1.59569 55 Ru -0.00101 -0.04982 -2.39433 56 Ru -0.00115 -0.02676 0.37015 57 Ru 0.00154 0.01619 -0.30187 58 Ru -0.00233 -0.01408 0.00425 59 Ru 0.00202 0.02056 -0.00689 60 Ti 0.00024 0.05108 0.01617 61 Ru 0.00004 0.00054 1.60693 62 Ru -0.00059 -0.00494 -2.41932 63 Ru -0.00317 0.06403 0.45602 64 Ru 0.00216 -0.02729 -0.31360 65 Ru 0.00359 -0.00566 0.03329 66 Ru 0.00341 -0.00998 0.00154 67 Ru -0.00158 -0.02585 -0.03081 68 O 0.01367 -0.01110 0.02959 69 O 0.01566 -0.05426 0.09647 70 O -0.00710 0.07073 0.02564 71 O -0.03313 0.00119 0.04940 72 Ti 0.00623 -0.02614 0.02006 73 Ti -0.00336 0.01637 0.04418 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO Ru O O O O TiO Ti O O O Ru O Ru ORu O Ru O O O Ru O RuO O ORu Ru O O Ru O Ru Ru OO O O O RuORu O Ru O O Ru RuO O O Ru O Ru 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 3.196700 -0.022592 20.181870 ( 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 -0.002038 0.105017 23.355015 ( 0.0000, 0.0000, 0.0000) 9 O 3.197332 -0.001607 22.806229 ( 0.0000, 0.0000, 0.0000) 10 O 1.243151 1.546049 21.377202 ( 0.0000, 0.0000, 0.0000) 11 O 5.149772 1.546968 21.375535 ( 0.0000, 0.0000, 0.0000) 12 O -0.000518 -0.041818 25.862402 ( 0.0000, 0.0000, 0.0000) 13 O 4.417488 1.571349 24.861462 ( 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 3.196142 3.109211 20.186083 ( 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 -0.001095 3.023288 23.365319 ( 0.0000, 0.0000, 0.0000) 23 O 3.197059 3.096010 22.568055 ( 0.0000, 0.0000, 0.0000) 24 O 1.226792 4.662489 21.432566 ( 0.0000, 0.0000, 0.0000) 25 O 5.163868 4.660998 21.426251 ( 0.0000, 0.0000, 0.0000) 26 O -0.001877 3.090904 25.887862 ( 0.0000, 0.0000, 0.0000) 27 O 4.510769 4.727413 24.887294 ( 0.0000, 0.0000, 0.0000) 28 O 1.882652 4.726902 24.878924 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195402 6.220825 20.186764 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005278 6.191606 23.543534 ( 0.0000, 0.0000, 0.0000) 38 O 3.197300 6.183472 22.799380 ( 0.0000, 0.0000, 0.0000) 39 O 1.237731 7.761147 21.448065 ( 0.0000, 0.0000, 0.0000) 40 O 5.154430 7.761168 21.445325 ( 0.0000, 0.0000, 0.0000) 41 O 4.474928 7.735775 24.679805 ( 0.0000, 0.0000, 0.0000) 42 O 1.916935 7.736876 24.675261 ( 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 -0.001529 0.007220 21.355970 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196435 1.534277 21.471157 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197419 0.066080 24.921434 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000157 1.540761 24.873924 ( 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 -0.001411 3.089619 21.361378 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195406 4.673539 21.487444 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.196058 3.202954 25.356537 ( 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 -0.002415 6.215134 21.413913 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195805 7.759156 21.517842 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195998 6.235301 24.968456 ( 0.0000, 0.0000, 0.0000) 68 O 3.186107 6.382894 26.647942 ( 0.0000, 0.0000, 0.0000) 69 O 3.185198 3.177665 26.987151 ( 0.0000, 0.0000, 0.0000) 70 O 3.196415 -0.242514 26.583520 ( 0.0000, 0.0000, 0.0000) 71 O 1.976555 1.570163 24.858975 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001195 7.977192 24.450532 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000799 4.474346 24.482701 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:00:45 -3.83 +inf -536.670442 3 1 iter: 2 02:01:40 -2.05 -2.36 -565.797620 35 1 iter: 3 02:02:35 -2.35 -1.45 -536.585951 4 1 iter: 4 02:03:30 -2.91 -2.43 -536.302702 3 1 iter: 5 02:04:26 -3.55 -3.00 -536.285051 3 1 iter: 6 02:05:21 -3.99 -3.32 -536.284013 3 1 iter: 7 02:06:16 -4.40 -3.67 -536.281562 2 1 iter: 8 02:07:11 -4.72 -3.73 -536.284073 2 1 iter: 9 02:08:06 -5.13 -4.12 -536.282356 2 1 iter: 10 02:09:01 -5.34 -4.04 -536.283679 2 1 iter: 11 02:09:56 -5.62 -4.31 -536.284186 2 1 iter: 12 02:10:51 -5.95 -4.09 -536.284200 2 1 iter: 13 02:11:46 -6.25 -4.19 -536.283297 2 1 iter: 14 02:12:42 -6.44 -4.43 -536.283599 2 1 iter: 15 02:13:37 -6.61 -4.38 -536.282468 2 1 iter: 16 02:14:32 -7.02 -4.60 -536.282542 2 1 iter: 17 02:15:27 -7.19 -4.57 -536.282736 2 1 iter: 18 02:16:22 -7.38 -4.80 -536.282752 2 1 iter: 19 02:17:18 -7.58 -4.79 -536.282605 2 1 Converged after 19 iterations. Dipole moment: (-55.895515, -36.907793, -0.463275) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.744917 Potential: -590.402604 External: +0.000000 XC: -396.646449 Entropy (-ST): -1.745880 Local: +24.894471 -------------------------- Free energy: -537.155545 Extrapolated: -536.282605 Dipole-layer corrected work functions: 5.683083, 7.088619 eV Fermi level: -6.38585 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.48966 0.49232 0 335 -6.42032 0.39022 0 336 -6.38882 0.33828 0 337 -6.33041 0.24322 1 334 -6.43259 0.40984 1 335 -6.40260 0.36119 1 336 -6.38625 0.33400 1 337 -6.35075 0.27543 Gap: 0.035 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 -0.01225 -0.30932 1 O 0.00019 0.01764 0.55448 2 O -0.45445 -0.00782 -0.65017 3 O 0.45460 -0.00786 -0.64993 4 O 0.00216 0.01536 -0.00502 5 O -0.00135 -0.20029 -0.03314 6 O -0.06862 -0.01567 0.00506 7 O 0.06737 -0.01631 0.00194 8 O 0.00564 0.02423 -0.05329 9 O 0.00165 -0.00319 0.03698 10 O -0.00119 -0.00960 0.01146 11 O 0.00010 -0.01628 0.00897 12 O -0.00045 0.02397 0.07249 13 O 0.02512 -0.01060 0.04520 14 O -0.00027 0.02064 -0.30595 15 O 0.00036 0.00558 0.58197 16 O -0.45538 0.00532 -0.64979 17 O 0.45556 0.00540 -0.64963 18 O -0.00069 -0.01107 0.02637 19 O 0.00173 0.10199 -0.03577 20 O -0.06419 0.01197 -0.00425 21 O 0.06254 0.01132 -0.00744 22 O -0.00537 -0.03823 -0.04062 23 O -0.00165 0.01872 -0.01889 24 O -0.00863 0.00997 0.01092 25 O 0.01409 0.01460 0.02061 26 O 0.00671 -0.03959 -0.00353 27 O -0.00203 -0.02418 0.00360 28 O -0.00515 -0.04208 0.00568 29 O -0.00019 -0.01646 -0.32954 30 O 0.00091 -0.00572 0.54688 31 O -0.45439 0.00110 -0.65617 32 O 0.45464 0.00105 -0.65599 33 O 0.00856 0.00380 -0.01225 34 O -0.00077 0.04105 0.53145 35 O -0.00731 -0.00705 -0.05839 36 O 0.00646 -0.00583 -0.06185 37 O 0.02222 -0.00196 -0.07116 38 O 0.00276 0.02077 0.00082 39 O 0.00070 -0.00978 0.00446 40 O -0.00230 -0.00838 0.01015 41 O -0.01194 -0.02875 -0.01705 42 O 0.02169 -0.02188 -0.01722 43 O 0.00008 -0.01059 1.43731 44 O 0.00023 0.00538 1.40952 45 O 0.00018 0.01130 1.43700 46 Ru -0.00015 0.00143 1.59977 47 Ru -0.00069 0.05148 -2.39210 48 Ru -0.00083 -0.11905 0.45364 49 Ru 0.00267 0.02513 -0.50315 50 Ru 0.00328 -0.00075 -0.01881 51 Ru 0.00072 0.00252 -0.00619 52 Ru -0.01503 0.02033 -0.00943 53 Ru -0.01331 -0.02804 -0.04092 54 Ru -0.00004 -0.00023 1.59732 55 Ru -0.00099 -0.04997 -2.39236 56 Ru -0.00108 -0.02634 0.37152 57 Ru 0.00151 0.01604 -0.30000 58 Ru -0.00160 -0.01558 0.00039 59 Ru 0.00198 0.01875 -0.00261 60 Ti 0.00059 0.04056 -0.00006 61 Ru 0.00003 0.00052 1.60861 62 Ru -0.00059 -0.00476 -2.41734 63 Ru -0.00311 0.06430 0.45981 64 Ru 0.00217 -0.02739 -0.31222 65 Ru 0.00348 -0.00647 0.02808 66 Ru 0.00384 -0.00701 0.00108 67 Ru -0.00061 -0.02559 -0.02701 68 O 0.01487 -0.01149 0.02347 69 O 0.01683 -0.05168 0.09685 70 O -0.00732 0.06245 0.02866 71 O -0.02693 0.00370 0.04486 72 Ti 0.00538 -0.03268 0.02267 73 Ti -0.00266 0.00343 0.04535 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti OO Ru O O O O TiO Ti O O O Ru O Ru ORu O Ru O O O Ru O RuO O ORu Ru O O Ru O Ru Ru O O O O RuORu O Ru O O Ru RuO O O Ru O Ru 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 3.196814 -0.021811 20.181662 ( 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 -0.001229 0.103068 23.355728 ( 0.0000, 0.0000, 0.0000) 9 O 3.197503 -0.001345 22.809560 ( 0.0000, 0.0000, 0.0000) 10 O 1.243511 1.545060 21.378943 ( 0.0000, 0.0000, 0.0000) 11 O 5.149170 1.545832 21.376952 ( 0.0000, 0.0000, 0.0000) 12 O -0.000677 -0.042939 25.862922 ( 0.0000, 0.0000, 0.0000) 13 O 4.417976 1.570040 24.866816 ( 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 3.196201 3.109911 20.186861 ( 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 -0.002069 3.020863 23.366202 ( 0.0000, 0.0000, 0.0000) 23 O 3.196910 3.096287 22.568382 ( 0.0000, 0.0000, 0.0000) 24 O 1.226382 4.663897 21.433597 ( 0.0000, 0.0000, 0.0000) 25 O 5.164678 4.662537 21.427936 ( 0.0000, 0.0000, 0.0000) 26 O -0.001261 3.091812 25.885866 ( 0.0000, 0.0000, 0.0000) 27 O 4.511759 4.725602 24.891200 ( 0.0000, 0.0000, 0.0000) 28 O 1.881684 4.725255 24.882347 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195742 6.221961 20.187978 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004181 6.187017 23.539251 ( 0.0000, 0.0000, 0.0000) 38 O 3.197600 6.185192 22.803331 ( 0.0000, 0.0000, 0.0000) 39 O 1.238562 7.760425 21.448472 ( 0.0000, 0.0000, 0.0000) 40 O 5.153992 7.760612 21.446495 ( 0.0000, 0.0000, 0.0000) 41 O 4.474316 7.733882 24.679276 ( 0.0000, 0.0000, 0.0000) 42 O 1.918480 7.735111 24.674807 ( 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 -0.001297 0.006626 21.356394 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196490 1.534381 21.471149 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197074 0.065776 24.919520 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000527 1.540595 24.874233 ( 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 -0.001502 3.089228 21.362702 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195541 4.674992 21.488365 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195631 3.205759 25.364281 ( 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 -0.002184 6.215546 21.415857 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196025 7.759504 21.519698 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196106 6.233644 24.970436 ( 0.0000, 0.0000, 0.0000) 68 O 3.184842 6.387533 26.650600 ( 0.0000, 0.0000, 0.0000) 69 O 3.186748 3.174738 26.996053 ( 0.0000, 0.0000, 0.0000) 70 O 3.195278 -0.236225 26.582657 ( 0.0000, 0.0000, 0.0000) 71 O 1.975408 1.569732 24.863891 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000675 7.976877 24.452798 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001045 4.475159 24.482117 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:19:23 -2.93 +inf -536.390524 3 1 iter: 2 02:20:18 -2.60 -2.69 -544.362947 3 1 iter: 3 02:21:14 -2.88 -1.64 -536.384043 4 1 iter: 4 02:22:09 -3.34 -2.57 -536.286622 2 1 iter: 5 02:23:04 -3.86 -3.29 -536.287899 3 1 iter: 6 02:23:59 -4.43 -3.41 -536.287845 3 1 iter: 7 02:24:54 -4.86 -3.70 -536.286414 2 1 iter: 8 02:25:49 -5.06 -3.81 -536.284118 2 1 iter: 9 02:26:44 -5.20 -3.84 -536.289551 2 1 iter: 10 02:27:39 -5.59 -3.61 -536.285077 2 1 iter: 11 02:28:34 -5.64 -4.04 -536.286193 2 1 iter: 12 02:29:30 -5.94 -3.80 -536.285227 2 1 iter: 13 02:30:25 -5.91 -4.02 -536.283029 2 1 iter: 14 02:31:20 -6.01 -3.91 -536.283779 2 1 iter: 15 02:32:15 -6.44 -4.13 -536.284221 2 1 iter: 16 02:33:10 -6.76 -4.23 -536.284526 2 1 iter: 17 02:34:04 -6.69 -4.41 -536.285920 2 1 iter: 18 02:35:00 -7.12 -4.18 -536.284573 2 1 iter: 19 02:35:55 -7.41 -4.43 -536.284679 2 1 Converged after 19 iterations. Dipole moment: (-55.984203, -36.865646, -0.464806) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +426.084834 Potential: -589.868575 External: +0.000000 XC: -396.532282 Entropy (-ST): -1.744915 Local: +24.903802 -------------------------- Free energy: -537.157136 Extrapolated: -536.284679 Dipole-layer corrected work functions: 5.683134, 7.093317 eV Fermi level: -6.38823 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49184 0.49207 0 335 -6.42233 0.38962 0 336 -6.39031 0.33681 0 337 -6.33172 0.24159 1 334 -6.43472 0.40946 1 335 -6.40572 0.36241 1 336 -6.38929 0.33510 1 337 -6.35342 0.27590 Gap: 0.035 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 -0.01140 -0.30927 1 O 0.00014 0.01821 0.55626 2 O -0.45385 -0.00784 -0.65015 3 O 0.45397 -0.00789 -0.64994 4 O 0.00106 0.00528 0.00678 5 O -0.00127 -0.20058 -0.02611 6 O -0.06864 -0.01487 0.00526 7 O 0.06740 -0.01555 0.00256 8 O -0.00045 0.02869 -0.04661 9 O 0.00047 0.00115 0.01320 10 O -0.01171 -0.00274 0.00472 11 O 0.01616 -0.00656 0.00493 12 O -0.00043 0.01638 0.06960 13 O -0.00553 0.01170 0.00155 14 O -0.00021 0.02031 -0.30569 15 O 0.00033 0.00550 0.58469 16 O -0.45479 0.00519 -0.64972 17 O 0.45496 0.00527 -0.64960 18 O 0.00031 -0.01104 0.01789 19 O 0.00167 0.10098 -0.01744 20 O -0.06467 0.01276 -0.00294 21 O 0.06323 0.01236 -0.00580 22 O -0.00500 -0.01441 -0.04092 23 O -0.00093 0.02203 -0.03023 24 O 0.00040 -0.00521 0.00651 25 O 0.00763 0.00246 0.02538 26 O 0.00572 -0.04722 0.02247 27 O -0.01500 -0.00105 0.00860 28 O 0.01272 -0.02457 0.01668 29 O -0.00018 -0.01637 -0.32933 30 O 0.00076 -0.00611 0.55079 31 O -0.45372 0.00118 -0.65619 32 O 0.45397 0.00112 -0.65603 33 O 0.00852 -0.00470 -0.03016 34 O -0.00128 0.04464 0.53922 35 O -0.00663 -0.00676 -0.05815 36 O 0.00592 -0.00572 -0.06123 37 O 0.01204 0.06258 -0.02595 38 O 0.00147 -0.00519 -0.02086 39 O -0.00750 -0.00004 0.01194 40 O 0.00539 -0.00156 0.01576 41 O 0.02469 -0.01988 -0.00310 42 O -0.02338 -0.00908 -0.01052 43 O 0.00005 -0.01055 1.43548 44 O 0.00019 0.00535 1.40790 45 O 0.00019 0.01072 1.43522 46 Ru -0.00014 0.00181 1.59980 47 Ru -0.00059 0.05140 -2.39046 48 Ru -0.00066 -0.11897 0.45307 49 Ru 0.00229 0.02685 -0.49965 50 Ru -0.00004 0.00186 -0.02228 51 Ru -0.00149 0.01503 0.01220 52 Ru -0.01097 0.03107 0.02143 53 Ru -0.01095 -0.03714 -0.02415 54 Ru -0.00001 -0.00033 1.59693 55 Ru -0.00088 -0.05031 -2.39045 56 Ru -0.00097 -0.02464 0.37670 57 Ru 0.00134 0.01758 -0.29410 58 Ru 0.00023 -0.01386 -0.01355 59 Ru 0.00192 0.00327 0.01348 60 Ti 0.00432 -0.01342 0.00521 61 Ru 0.00000 0.00041 1.60843 62 Ru -0.00056 -0.00442 -2.41547 63 Ru -0.00267 0.06661 0.46667 64 Ru 0.00216 -0.03134 -0.30866 65 Ru 0.00341 -0.01321 -0.00956 66 Ru 0.00332 -0.00139 -0.00013 67 Ru 0.00132 0.00341 0.00149 68 O 0.01923 -0.02082 -0.01402 69 O 0.01511 -0.02904 0.03519 70 O -0.00543 0.02112 0.04082 71 O 0.00850 0.01994 0.00789 72 Ti 0.00140 -0.04212 0.01665 73 Ti 0.00117 -0.03681 0.02445 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru O O O Ti O Ti O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196844 -0.021514 20.181479 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001160 0.102390 23.355564 ( 0.0000, 0.0000, 0.0000) 9 O 3.197526 -0.001526 22.810127 ( 0.0000, 0.0000, 0.0000) 10 O 1.243409 1.545000 21.379495 ( 0.0000, 0.0000, 0.0000) 11 O 5.149339 1.545751 21.377427 ( 0.0000, 0.0000, 0.0000) 12 O -0.000771 -0.041782 25.865407 ( 0.0000, 0.0000, 0.0000) 13 O 4.418153 1.570191 24.866163 ( 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 3.196163 3.109691 20.186917 ( 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 -0.002248 3.020676 23.365744 ( 0.0000, 0.0000, 0.0000) 23 O 3.196905 3.096828 22.567472 ( 0.0000, 0.0000, 0.0000) 24 O 1.226264 4.664387 21.434123 ( 0.0000, 0.0000, 0.0000) 25 O 5.164942 4.663058 21.428699 ( 0.0000, 0.0000, 0.0000) 26 O -0.001066 3.090316 25.886964 ( 0.0000, 0.0000, 0.0000) 27 O 4.511471 4.724963 24.892011 ( 0.0000, 0.0000, 0.0000) 28 O 1.881990 4.724406 24.883058 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195891 6.222136 20.187508 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003971 6.187193 23.540122 ( 0.0000, 0.0000, 0.0000) 38 O 3.197642 6.185476 22.802877 ( 0.0000, 0.0000, 0.0000) 39 O 1.238471 7.760387 21.448997 ( 0.0000, 0.0000, 0.0000) 40 O 5.154152 7.760617 21.447192 ( 0.0000, 0.0000, 0.0000) 41 O 4.474338 7.733610 24.679144 ( 0.0000, 0.0000, 0.0000) 42 O 1.918603 7.735052 24.674627 ( 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 -0.001255 0.006626 21.356305 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196509 1.534517 21.471172 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196950 0.065990 24.919063 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000680 1.539848 24.874072 ( 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 -0.001488 3.089301 21.362774 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195567 4.675206 21.488065 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195602 3.205899 25.365967 ( 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 -0.002141 6.215661 21.417101 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196087 7.759752 21.519670 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196121 6.233672 24.970773 ( 0.0000, 0.0000, 0.0000) 68 O 3.184653 6.389192 26.650602 ( 0.0000, 0.0000, 0.0000) 69 O 3.187116 3.174335 26.997420 ( 0.0000, 0.0000, 0.0000) 70 O 3.195268 -0.234890 26.582431 ( 0.0000, 0.0000, 0.0000) 71 O 1.975199 1.570096 24.863327 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000627 7.976673 24.454099 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001075 4.473707 24.483405 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:38:00 -3.86 +inf -536.424344 3 1 iter: 2 02:38:56 -2.53 -2.61 -547.503804 3 1 iter: 3 02:39:51 -2.79 -1.59 -536.388112 4 1 iter: 4 02:40:46 -3.29 -2.58 -536.290262 3 1 iter: 5 02:41:41 -3.83 -3.31 -536.290491 3 1 iter: 6 02:42:36 -4.38 -3.43 -536.288828 3 1 iter: 7 02:43:31 -4.91 -3.84 -536.285472 2 1 iter: 8 02:44:27 -5.20 -3.85 -536.283891 2 1 iter: 9 02:45:21 -5.40 -3.91 -536.286226 2 1 iter: 10 02:46:16 -5.86 -4.20 -536.285009 2 1 iter: 11 02:47:11 -6.04 -4.27 -536.285728 2 1 iter: 12 02:48:06 -6.29 -4.42 -536.284157 2 1 iter: 13 02:49:01 -6.42 -4.19 -536.286241 2 1 iter: 14 02:49:56 -6.71 -4.23 -536.284905 2 1 iter: 15 02:50:51 -7.01 -4.45 -536.284808 2 1 iter: 16 02:51:46 -7.22 -4.59 -536.285354 2 1 iter: 17 02:52:41 -7.50 -4.86 -536.285059 2 1 Converged after 17 iterations. Dipole moment: (-55.993547, -36.988063, -0.465224) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.954416 Potential: -589.764115 External: +0.000000 XC: -396.505446 Entropy (-ST): -1.745303 Local: +24.902737 -------------------------- Free energy: -537.157711 Extrapolated: -536.285059 Dipole-layer corrected work functions: 5.682917, 7.094366 eV Fermi level: -6.38864 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49216 0.49194 0 335 -6.42240 0.38906 0 336 -6.39041 0.33628 0 337 -6.33225 0.24176 1 334 -6.43494 0.40914 1 335 -6.40621 0.36255 1 336 -6.38974 0.33517 1 337 -6.35368 0.27566 Gap: 0.036 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 -0.01162 -0.30984 1 O 0.00012 0.01780 0.55498 2 O -0.45419 -0.00798 -0.65011 3 O 0.45430 -0.00802 -0.64990 4 O 0.00079 0.00406 0.00988 5 O -0.00120 -0.19953 -0.02649 6 O -0.06819 -0.01480 0.00485 7 O 0.06693 -0.01554 0.00217 8 O -0.00083 0.02650 -0.02716 9 O 0.00018 0.00410 0.00519 10 O -0.00938 -0.00299 -0.00041 11 O 0.01338 -0.00571 0.00040 12 O -0.00041 0.00652 0.04663 13 O -0.00853 0.01302 0.00366 14 O -0.00020 0.02061 -0.30598 15 O 0.00036 0.00549 0.58395 16 O -0.45517 0.00521 -0.64964 17 O 0.45534 0.00529 -0.64952 18 O 0.00115 -0.00725 0.01160 19 O 0.00170 0.10148 -0.01636 20 O -0.06454 0.01212 -0.00291 21 O 0.06315 0.01189 -0.00572 22 O -0.00399 -0.00898 -0.02638 23 O -0.00025 0.01863 -0.02605 24 O 0.00240 -0.00775 0.00113 25 O 0.00642 0.00051 0.02402 26 O 0.00344 -0.04346 0.02296 27 O -0.00939 0.00746 0.00637 28 O 0.00858 -0.01462 0.01551 29 O -0.00017 -0.01613 -0.33008 30 O 0.00068 -0.00601 0.54937 31 O -0.45408 0.00130 -0.65616 32 O 0.45432 0.00124 -0.65601 33 O 0.00665 -0.00623 -0.02264 34 O -0.00141 0.04526 0.54813 35 O -0.00600 -0.00615 -0.05891 36 O 0.00533 -0.00517 -0.06182 37 O 0.01170 0.05359 -0.01579 38 O 0.00097 -0.00978 -0.01977 39 O -0.00306 0.00162 0.00727 40 O 0.00180 -0.00072 0.01047 41 O 0.02579 -0.01180 0.00236 42 O -0.02703 -0.00237 -0.00598 43 O 0.00004 -0.01062 1.43727 44 O 0.00019 0.00519 1.40949 45 O 0.00019 0.01090 1.43689 46 Ru -0.00014 0.00159 1.60033 47 Ru -0.00058 0.05141 -2.39102 48 Ru -0.00059 -0.11743 0.45161 49 Ru 0.00218 0.02732 -0.50102 50 Ru 0.00038 -0.00053 -0.01464 51 Ru -0.00068 0.01043 0.01083 52 Ru -0.00954 0.03748 0.02400 53 Ru -0.00771 -0.03328 -0.02200 54 Ru -0.00001 -0.00034 1.59742 55 Ru -0.00086 -0.05003 -2.39101 56 Ru -0.00103 -0.02579 0.37515 57 Ru 0.00131 0.01882 -0.29313 58 Ru 0.00035 -0.01054 -0.01134 59 Ru 0.00241 0.00778 0.01053 60 Ti 0.00658 -0.02572 -0.01134 61 Ru -0.00000 0.00063 1.60896 62 Ru -0.00053 -0.00459 -2.41634 63 Ru -0.00236 0.06745 0.46109 64 Ru 0.00214 -0.03356 -0.30764 65 Ru 0.00413 -0.01392 -0.00885 66 Ru 0.00281 -0.00308 -0.00017 67 Ru -0.00051 -0.00175 -0.01261 68 O 0.02076 -0.02171 -0.00276 69 O 0.01272 -0.02529 0.03925 70 O -0.00323 0.01326 0.04012 71 O 0.00849 0.01952 0.00900 72 Ti 0.00133 -0.02300 0.01753 73 Ti 0.00197 -0.02444 0.01902 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru O O O Ti O Ti O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196902 -0.020862 20.181295 ( 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 -0.001176 0.100997 23.355634 ( 0.0000, 0.0000, 0.0000) 9 O 3.197543 -0.001917 22.810748 ( 0.0000, 0.0000, 0.0000) 10 O 1.243050 1.545058 21.380415 ( 0.0000, 0.0000, 0.0000) 11 O 5.149965 1.545784 21.378236 ( 0.0000, 0.0000, 0.0000) 12 O -0.001003 -0.038505 25.871790 ( 0.0000, 0.0000, 0.0000) 13 O 4.418508 1.571133 24.863316 ( 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 3.196082 3.108974 20.186945 ( 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 -0.002539 3.020981 23.364672 ( 0.0000, 0.0000, 0.0000) 23 O 3.196945 3.098359 22.564973 ( 0.0000, 0.0000, 0.0000) 24 O 1.226150 4.665235 21.435193 ( 0.0000, 0.0000, 0.0000) 25 O 5.165490 4.664070 21.430659 ( 0.0000, 0.0000, 0.0000) 26 O -0.000688 3.085643 25.890602 ( 0.0000, 0.0000, 0.0000) 27 O 4.510538 4.723863 24.893338 ( 0.0000, 0.0000, 0.0000) 28 O 1.883021 4.722499 24.884319 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196236 6.222231 20.186012 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003541 6.188794 23.543584 ( 0.0000, 0.0000, 0.0000) 38 O 3.197687 6.185610 22.800572 ( 0.0000, 0.0000, 0.0000) 39 O 1.238088 7.760522 21.450321 ( 0.0000, 0.0000, 0.0000) 40 O 5.154659 7.760788 21.448850 ( 0.0000, 0.0000, 0.0000) 41 O 4.474805 7.733419 24.679016 ( 0.0000, 0.0000, 0.0000) 42 O 1.918243 7.735476 24.674220 ( 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 -0.001174 0.006689 21.356288 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196572 1.534863 21.471356 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196630 0.067340 24.918573 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001000 1.537639 24.873199 ( 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 -0.001421 3.089631 21.362804 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195652 4.675687 21.487169 ( 0.0000, 0.0000, 0.0000) 60 Ti 3.195749 3.204837 25.368510 ( 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 -0.002006 6.215679 21.419851 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196228 7.760261 21.519200 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196071 6.233896 24.970783 ( 0.0000, 0.0000, 0.0000) 68 O 3.184637 6.392604 26.650292 ( 0.0000, 0.0000, 0.0000) 69 O 3.187882 3.173767 26.999583 ( 0.0000, 0.0000, 0.0000) 70 O 3.195546 -0.232667 26.582424 ( 0.0000, 0.0000, 0.0000) 71 O 1.974775 1.571452 24.860767 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000604 7.976207 24.457754 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001060 4.469988 24.487486 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:54:47 -3.18 +inf -536.291899 3 1 iter: 2 02:55:42 -3.63 -3.05 -536.394791 3 1 iter: 3 02:56:37 -3.76 -2.54 -536.544019 3 1 iter: 4 02:57:32 -4.12 -2.48 -536.282644 3 1 iter: 5 02:58:27 -5.05 -3.51 -536.285299 2 1 iter: 6 02:59:22 -5.22 -3.83 -536.283060 2 1 iter: 7 03:00:18 -5.80 -3.80 -536.287257 2 1 iter: 8 03:01:13 -6.04 -3.84 -536.285891 2 1 iter: 9 03:02:08 -6.18 -3.96 -536.284518 2 1 iter: 10 03:03:02 -6.11 -3.83 -536.284032 2 1 iter: 11 03:03:57 -6.04 -4.08 -536.285389 2 1 iter: 12 03:04:52 -6.30 -4.37 -536.284401 2 1 iter: 13 03:05:48 -7.00 -4.37 -536.284930 2 1 iter: 14 03:06:43 -7.18 -4.55 -536.285026 2 1 iter: 15 03:07:38 -7.53 -4.65 -536.284427 2 1 Converged after 15 iterations. Dipole moment: (-56.007295, -37.369255, -0.465396) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.623870 Potential: -589.505675 External: +0.000000 XC: -396.431639 Entropy (-ST): -1.748013 Local: +24.903023 -------------------------- Free energy: -537.158434 Extrapolated: -536.284427 Dipole-layer corrected work functions: 5.683883, 7.095853 eV Fermi level: -6.38987 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.49253 0.49084 0 335 -6.42244 0.38714 0 336 -6.39113 0.33543 0 337 -6.33405 0.24265 1 334 -6.43534 0.40784 1 335 -6.40739 0.36246 1 336 -6.39078 0.33486 1 337 -6.35530 0.27629 Gap: 0.035 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 -0.01244 -0.31108 1 O 0.00010 0.01689 0.55526 2 O -0.45391 -0.00801 -0.65088 3 O 0.45402 -0.00803 -0.65067 4 O 0.00068 0.00138 0.01270 5 O -0.00102 -0.19698 -0.02436 6 O -0.06749 -0.01465 0.00319 7 O 0.06621 -0.01554 0.00054 8 O -0.00030 0.01014 0.00607 9 O -0.00014 0.01353 0.00009 10 O 0.00001 -0.00545 -0.00845 11 O 0.00160 -0.00671 -0.00622 12 O -0.00083 -0.03462 -0.00553 13 O -0.00766 0.01647 0.02274 14 O -0.00020 0.02144 -0.30739 15 O 0.00043 0.00569 0.58456 16 O -0.45491 0.00518 -0.65028 17 O 0.45508 0.00524 -0.65019 18 O 0.00359 0.00573 -0.00197 19 O 0.00135 0.10281 -0.01465 20 O -0.06450 0.01043 -0.00324 21 O 0.06329 0.01068 -0.00606 22 O -0.00243 0.00028 0.01219 23 O 0.00057 0.00808 -0.00389 24 O 0.00664 -0.01144 -0.01181 25 O 0.00204 -0.00362 0.01466 26 O -0.00036 -0.01846 0.01191 27 O 0.00770 0.01811 0.00412 28 O -0.00618 0.00288 0.01305 29 O -0.00014 -0.01566 -0.33211 30 O 0.00050 -0.00601 0.54868 31 O -0.45387 0.00140 -0.65691 32 O 0.45408 0.00135 -0.65677 33 O 0.00269 -0.00094 0.00292 34 O -0.00177 0.04538 0.57112 35 O -0.00516 -0.00462 -0.06036 36 O 0.00456 -0.00390 -0.06279 37 O 0.01295 0.00259 -0.00949 38 O -0.00022 -0.00899 0.00584 39 O 0.01221 0.00068 -0.00585 40 O -0.00929 -0.00247 -0.00259 41 O 0.01548 0.00008 0.01518 42 O -0.01778 0.00313 0.00792 43 O 0.00001 -0.01050 1.43309 44 O 0.00019 0.00495 1.40490 45 O 0.00017 0.01101 1.43240 46 Ru -0.00012 0.00130 1.59934 47 Ru -0.00056 0.05223 -2.39674 48 Ru -0.00054 -0.11449 0.44824 49 Ru 0.00189 0.02801 -0.50346 50 Ru 0.00096 -0.00942 0.00005 51 Ru 0.00058 -0.00220 0.00347 52 Ru -0.00410 0.01260 0.02461 53 Ru -0.00131 -0.01960 -0.03167 54 Ru 0.00000 -0.00013 1.59644 55 Ru -0.00080 -0.04981 -2.39699 56 Ru -0.00121 -0.02847 0.37167 57 Ru 0.00121 0.02139 -0.29137 58 Ru 0.00148 -0.00266 -0.01211 59 Ru 0.00399 0.01115 -0.00427 60 Ti 0.00724 -0.02196 -0.03347 61 Ru -0.00001 0.00064 1.60826 62 Ru -0.00044 -0.00540 -2.42230 63 Ru -0.00182 0.06868 0.44810 64 Ru 0.00202 -0.03786 -0.30504 65 Ru 0.00508 0.00080 -0.01474 66 Ru 0.00140 -0.00211 -0.00487 67 Ru -0.00180 -0.01375 -0.02296 68 O 0.02244 -0.01740 0.00546 69 O 0.00922 -0.02606 0.04116 70 O -0.00191 0.00844 0.02129 71 O -0.00000 0.01912 0.02166 72 Ti 0.00003 0.00910 0.00633 73 Ti 0.00233 0.01379 0.00315 Writing to Ti-ACD1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.079 5.078 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 620.778 620.778 1.0% | Hamiltonian: 23.977 0.006 0.0% | Atomic: 3.099 0.038 0.0% | XC Correction: 3.062 3.062 0.0% | Calculate atomic Hamiltonians: 0.409 0.409 0.0% | Communicate: 10.050 10.050 0.0% | Hartree integrate/restrict: 0.193 0.193 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.433 2.382 0.0% | Communicate bwd 0: 0.722 0.722 0.0% | Communicate bwd 1: 0.804 0.804 0.0% | Communicate fwd 0: 0.711 0.711 0.0% | Communicate fwd 1: 0.869 0.869 0.0% | fft: 0.432 0.432 0.0% | fft2: 0.512 0.512 0.0% | XC 3D grid: 3.761 3.761 0.0% | vbar: 0.024 0.024 0.0% | LCAO initialization: 48.757 4.380 0.0% | LCAO eigensolver: 23.279 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.572 6.572 0.0% | Orbital Layouts: 16.615 16.615 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.070 0.070 0.0% | LCAO to grid: 17.306 17.306 0.0% | Set positions (LCAO WFS): 3.792 3.096 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.375 0.375 0.0% | mktci: 0.316 0.316 0.0% | Redistribute: 0.059 0.059 0.0% | SCF-cycle: 59802.825 2.793 0.0% | Davidson: 58821.092 10373.068 16.6% |------| Apply hamiltonian: 1473.311 1473.311 2.4% || Subspace diag: 8432.780 0.676 0.0% | calc_h_matrix: 3422.395 2223.190 3.6% || Apply hamiltonian: 1199.205 1199.205 1.9% || diagonalize: 515.489 515.489 0.8% | rotate_psi: 4494.220 4494.220 7.2% |--| calc. matrices: 24028.001 16353.390 26.2% |---------| Apply hamiltonian: 7674.611 7674.611 12.3% |----| diagonalize: 5570.751 5570.751 8.9% |---| rotate_psi: 8943.181 8943.181 14.3% |-----| Density: 132.576 0.036 0.0% | Atomic density matrices: 15.823 15.823 0.0% | Mix: 5.159 5.159 0.0% | Multipole moments: 1.482 1.482 0.0% | Pseudo density: 110.077 110.054 0.2% | Symmetrize density: 0.023 0.023 0.0% | Hamiltonian: 606.450 0.161 0.0% | Atomic: 78.513 0.994 0.0% | XC Correction: 77.519 77.519 0.1% | Calculate atomic Hamiltonians: 9.860 9.860 0.0% | Communicate: 255.388 255.388 0.4% | Hartree integrate/restrict: 4.954 4.954 0.0% | Poisson: 161.934 60.092 0.1% | Communicate bwd 0: 18.046 18.046 0.0% | Communicate bwd 1: 20.457 20.457 0.0% | Communicate fwd 0: 17.642 17.642 0.0% | Communicate fwd 1: 21.985 21.985 0.0% | fft: 10.715 10.715 0.0% | fft2: 12.997 12.997 0.0% | XC 3D grid: 95.048 95.048 0.2% | vbar: 0.591 0.591 0.0% | Orthonormalize: 239.913 0.056 0.0% | calc_s_matrix: 41.573 41.573 0.1% | inverse-cholesky: 110.505 110.505 0.2% | projections: 0.006 0.006 0.0% | rotate_psi_s: 87.772 87.772 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 1975.464 1975.464 3.2% || ------------------------------------------------------------------- Total: 62476.941 100.0% Memory usage: 499.89 MiB Date: Wed Aug 23 03:07:53 2023