___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node245.cluster Date: Tue Aug 22 07:33:49 2023 Arch: x86_64 Pid: 216406 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: -2860173.913566 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: 81.80 MiB Calculator: 226.92 MiB Density: 6.14 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: 219.50 MiB Arrays psit_nG: 144.14 MiB Eigensolver: 74.30 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: 410 Bands to converge: occupied states only Number of valence electrons: 676 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set O Ti O O O Ru Ti O O O O RuO 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 -0.002243 6.214141 25.957961 ( 0.0000, 0.0000, 0.0000) 42 O 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 43 O 1.969562 7.780127 24.604935 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193410 6.213800 24.806702 ( 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 07:36:08 +0.44 +inf -689.090869 3 1 iter: 2 07:37:17 +1.80 -1.02 -1966.597730 36 1 iter: 3 07:38:29 +0.19 -0.63 -578.354027 36 1 iter: 4 07:39:38 +1.12 -1.12 -662.785077 36 1 iter: 5 07:40:51 +1.11 -1.07 -628.883771 34 1 iter: 6 07:41:57 +0.48 -1.16 -590.015639 38 1 iter: 7 07:43:09 -0.36 -1.26 -555.829683 3 1 iter: 8 07:44:18 -0.91 -1.29 -544.464071 36 1 iter: 9 07:45:30 -0.61 -1.39 -543.640773 37 1 iter: 10 07:46:38 -1.21 -1.40 -545.468488 4 1 iter: 11 07:47:49 -1.06 -1.37 -536.919746 4 1 iter: 12 07:48:58 -1.13 -1.49 -538.612436 3 1 iter: 13 07:50:10 -1.56 -1.50 -535.043783 4 1 iter: 14 07:51:16 -1.77 -1.56 -534.311188 3 1 iter: 15 07:52:27 -1.73 -1.59 -533.667919 3 1 iter: 16 07:53:35 -1.65 -1.65 -533.552726 4 1 iter: 17 07:54:47 -1.75 -1.76 -535.886752 3 1 iter: 18 07:55:54 -2.05 -1.73 -534.949560 3 1 iter: 19 07:57:05 -2.29 -1.80 -534.548967 3 1 iter: 20 07:58:14 -2.31 -1.96 -533.876186 4 1 iter: 21 07:59:25 -2.55 -2.07 -533.603969 3 1 iter: 22 08:00:32 -2.95 -2.22 -533.271796 3 1 iter: 23 08:01:44 -3.21 -2.42 -533.305907 3 1 iter: 24 08:02:53 -3.15 -2.45 -533.552253 3 1 iter: 25 08:04:05 -3.30 -2.23 -533.394923 3 1 iter: 26 08:05:10 -3.33 -2.33 -533.232801 3 1 iter: 27 08:06:21 -3.44 -2.55 -533.184672 3 1 iter: 28 08:07:30 -3.59 -2.80 -533.189594 3 1 iter: 29 08:08:42 -4.15 -2.79 -533.184681 3 1 iter: 30 08:09:50 -4.41 -2.89 -533.177028 3 1 iter: 31 08:11:02 -4.27 -2.95 -533.193029 3 1 iter: 32 08:12:12 -4.64 -2.91 -533.181146 3 1 iter: 33 08:13:25 -4.90 -3.08 -533.185475 3 1 iter: 34 08:14:29 -4.94 -3.03 -533.182296 3 1 iter: 35 08:15:41 -5.00 -3.11 -533.182742 3 1 iter: 36 08:16:50 -4.78 -3.20 -533.185168 3 1 iter: 37 08:18:02 -5.11 -3.25 -533.185554 3 1 iter: 38 08:19:07 -5.20 -3.16 -533.184507 2 1 iter: 39 08:20:20 -5.56 -3.52 -533.182798 2 1 iter: 40 08:21:29 -5.77 -3.71 -533.182690 2 1 iter: 41 08:22:41 -6.14 -3.74 -533.183448 2 1 iter: 42 08:23:51 -5.95 -3.75 -533.183611 3 1 iter: 43 08:25:01 -6.40 -3.88 -533.182762 2 1 iter: 44 08:26:13 -6.35 -3.96 -533.183257 3 1 iter: 45 08:27:25 -6.12 -4.24 -533.183293 2 1 iter: 46 08:28:36 -6.66 -4.23 -533.183164 2 1 iter: 47 08:29:46 -6.95 -4.27 -533.183368 2 1 iter: 48 08:30:58 -7.04 -4.50 -533.183202 2 1 iter: 49 08:32:08 -7.42 -4.61 -533.183199 2 1 Converged after 49 iterations. Dipole moment: (-57.986629, -54.670430, -0.269650) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +411.168031 Potential: -576.417446 External: +0.000000 XC: -391.302859 Entropy (-ST): -1.801250 Local: +24.269700 -------------------------- Free energy: -534.083824 Extrapolated: -533.183199 Dipole-layer corrected work functions: 5.685477, 6.503571 eV Fermi level: -6.09452 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.22789 0.52764 0 337 -6.16344 0.44386 0 338 -6.06179 0.27926 0 339 -6.03247 0.23310 1 336 -6.17767 0.46444 1 337 -6.09708 0.33759 1 338 -6.08407 0.31592 1 339 -6.05144 0.26262 Gap: 0.013 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 0.00583 -0.34828 1 O 0.00018 0.01808 0.45414 2 O -0.46042 -0.00005 -0.66151 3 O 0.46011 -0.00006 -0.66153 4 O 0.00042 -0.17504 0.01666 5 O 0.00482 -0.04648 0.22589 6 O -0.02128 -0.00169 -0.01801 7 O 0.02219 -0.00077 -0.01524 8 O -0.01250 -0.00476 0.00499 9 O -0.00201 -0.00129 -0.13037 10 O 0.03354 0.00042 -0.00488 11 O -0.03325 -0.00103 -0.00896 12 O -0.00155 0.00343 0.07979 13 O 0.01269 0.00510 0.03017 14 O 0.00022 -0.00709 -0.34839 15 O -0.00060 -0.01715 0.45303 16 O -0.45826 -0.00158 -0.66287 17 O 0.45818 -0.00156 -0.66297 18 O -0.00422 0.17760 0.01306 19 O 0.00494 0.03989 0.22500 20 O -0.03236 -0.00004 -0.03271 21 O 0.03245 -0.00083 -0.03131 22 O -0.00586 -0.00922 0.02912 23 O -0.00281 0.00556 -0.12113 24 O -0.00620 -0.03582 0.01405 25 O 0.00686 -0.03833 0.01001 26 O -0.00238 -0.00467 0.07785 27 O -0.04819 -0.06472 0.69057 28 O 0.05260 -0.06705 0.69681 29 O 0.00037 -0.00034 -0.39403 30 O 0.00044 -0.00023 0.50158 31 O -0.45821 0.00163 -0.66290 32 O 0.45823 0.00162 -0.66296 33 O -0.00014 0.00621 -0.03869 34 O 0.00508 -0.00226 0.51890 35 O -0.03161 -0.00214 -0.03341 36 O 0.03130 -0.00219 -0.03343 37 O 0.00068 0.00840 -0.06085 38 O -0.00331 0.01465 0.41350 39 O -0.01106 0.03579 0.01200 40 O 0.00642 0.03738 0.00865 41 O 0.00140 -0.01231 0.25995 42 O -0.02430 0.09562 0.65429 43 O 0.03047 0.09384 0.66562 44 O -0.00008 0.00239 1.42054 45 O 0.00003 -0.00156 1.42003 46 O -0.00015 0.00048 1.41382 47 Ru 0.00021 -0.00326 1.63862 48 Ru 0.00062 0.00026 -2.36261 49 Ru -0.00076 -0.05179 0.31236 50 Ru -0.00276 0.00145 -0.41511 51 Ru -0.00316 0.00480 -0.02510 52 Ru 0.00177 0.00726 0.10660 53 Ru -0.00034 -0.33587 -0.21719 54 Ru -0.00144 0.00370 0.03281 55 Ru 0.00020 0.00323 1.63880 56 Ru 0.00019 0.01716 -2.37462 57 Ru 0.00226 0.04219 0.31588 58 Ru -0.00204 0.11498 -0.31316 59 Ru -0.00372 -0.00001 -0.02571 60 Ru -0.00098 -0.23339 0.46510 61 Ru 0.00159 0.33758 -0.21342 62 Ru 0.00012 -0.00014 1.66583 63 Ru 0.00002 -0.01758 -2.37619 64 Ru -0.00149 -0.00104 0.41276 65 Ru -0.00168 -0.11452 -0.31317 66 Ru -0.00306 0.00017 -0.03389 67 Ru -0.00289 0.21639 0.44968 68 Ru 0.01243 -0.01437 -4.00476 69 O 0.00358 0.01629 0.27786 70 O -0.00591 -0.01640 0.25771 71 O -0.03116 0.00567 0.04758 72 Ti -0.00059 0.16108 -0.16918 73 Ti -0.00837 -0.16665 -0.16801 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O RuO 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 3.197619 -0.010304 20.172090 ( 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 0.077538 23.309284 ( 0.0000, 0.0000, 0.0000) 9 O 3.200433 0.008943 22.712559 ( 0.0000, 0.0000, 0.0000) 10 O 1.253169 1.553234 21.375796 ( 0.0000, 0.0000, 0.0000) 11 O 5.142445 1.553080 21.372649 ( 0.0000, 0.0000, 0.0000) 12 O -0.001079 0.019101 25.795054 ( 0.0000, 0.0000, 0.0000) 13 O 4.417432 1.551495 24.663681 ( 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 3.198824 3.115399 20.172474 ( 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 -0.007888 3.026248 23.309601 ( 0.0000, 0.0000, 0.0000) 23 O 3.200842 3.093357 22.709160 ( 0.0000, 0.0000, 0.0000) 24 O 1.240849 4.671503 21.426343 ( 0.0000, 0.0000, 0.0000) 25 O 5.155117 4.672610 21.424772 ( 0.0000, 0.0000, 0.0000) 26 O 0.000138 3.082263 25.795928 ( 0.0000, 0.0000, 0.0000) 27 O 4.419450 4.646733 24.610598 ( 0.0000, 0.0000, 0.0000) 28 O 1.968025 4.646971 24.604914 ( 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 3.197362 6.216320 20.182848 ( 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 -0.002922 6.216185 23.417919 ( 0.0000, 0.0000, 0.0000) 38 O 3.198058 6.215615 22.727534 ( 0.0000, 0.0000, 0.0000) 39 O 1.241440 7.760710 21.426641 ( 0.0000, 0.0000, 0.0000) 40 O 5.154838 7.759981 21.425111 ( 0.0000, 0.0000, 0.0000) 41 O -0.002229 6.214018 25.960557 ( 0.0000, 0.0000, 0.0000) 42 O 4.417011 7.780234 24.616594 ( 0.0000, 0.0000, 0.0000) 43 O 1.969866 7.781065 24.611584 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000015 0.004620 21.416399 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198387 1.551452 21.446370 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193752 -0.009725 24.857959 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004496 1.550342 24.636356 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000234 3.101730 21.416336 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198610 4.655575 21.460535 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193998 3.111630 24.852271 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000522 6.216468 21.450707 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198696 7.776517 21.462084 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193534 6.213657 24.766702 ( 0.0000, 0.0000, 0.0000) 69 O 3.192527 3.118234 26.549621 ( 0.0000, 0.0000, 0.0000) 70 O 3.194042 -0.007483 26.555039 ( 0.0000, 0.0000, 0.0000) 71 O 1.970436 1.549117 24.644891 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002948 7.707248 24.865248 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002143 4.716729 24.864874 ( 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 08:35:00 -2.16 +inf -533.446249 3 1 iter: 2 08:36:10 -2.59 -2.58 -538.126857 3 1 iter: 3 08:37:21 -2.85 -1.77 -533.465941 3 1 iter: 4 08:38:31 -3.48 -2.75 -533.416339 4 1 iter: 5 08:39:43 -4.24 -2.90 -533.377458 3 1 iter: 6 08:40:53 -4.38 -3.17 -533.371549 2 1 iter: 7 08:42:05 -4.87 -3.32 -533.373558 3 1 iter: 8 08:43:11 -4.88 -3.33 -533.373455 2 1 iter: 9 08:44:23 -4.84 -3.19 -533.368796 3 1 iter: 10 08:45:32 -5.39 -3.38 -533.369430 3 1 iter: 11 08:46:44 -5.54 -3.51 -533.366731 3 1 iter: 12 08:47:51 -5.37 -3.65 -533.367848 2 1 iter: 13 08:49:06 -5.24 -3.85 -533.366979 3 1 iter: 14 08:50:15 -5.58 -3.70 -533.367427 2 1 iter: 15 08:51:24 -6.20 -4.16 -533.367452 2 1 iter: 16 08:52:32 -6.49 -4.08 -533.367615 2 1 iter: 17 08:53:45 -6.63 -3.91 -533.367327 2 1 iter: 18 08:54:55 -6.64 -4.22 -533.367735 2 1 iter: 19 08:56:04 -6.96 -4.32 -533.367289 2 1 iter: 20 08:57:14 -7.24 -4.44 -533.367599 2 1 iter: 21 08:58:24 -6.83 -4.50 -533.367566 2 1 iter: 22 08:59:35 -6.82 -4.58 -533.367449 2 1 iter: 23 09:00:43 -6.71 -3.85 -533.367521 2 1 iter: 24 09:01:54 -7.20 -4.61 -533.367548 2 1 iter: 25 09:03:03 -7.51 -4.74 -533.367385 2 1 Converged after 25 iterations. Dipole moment: (-57.968280, -54.292645, -0.283684) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +411.830295 Potential: -577.041495 External: +0.000000 XC: -391.564979 Entropy (-ST): -1.794988 Local: +24.306287 -------------------------- Free energy: -534.264879 Extrapolated: -533.367385 Dipole-layer corrected work functions: 5.685606, 6.546280 eV Fermi level: -6.11594 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24956 0.52790 0 337 -6.18321 0.44141 0 338 -6.08137 0.27628 0 339 -6.05404 0.23334 1 336 -6.19832 0.46336 1 337 -6.11747 0.33588 1 338 -6.10878 0.32140 1 339 -6.07414 0.26465 Gap: 0.009 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 0.00692 -0.34956 1 O 0.00018 0.01847 0.46517 2 O -0.46091 -0.00005 -0.66244 3 O 0.46061 -0.00006 -0.66246 4 O 0.00039 -0.13826 0.05151 5 O 0.00487 -0.04733 0.22501 6 O -0.02093 -0.00171 -0.01627 7 O 0.02183 -0.00082 -0.01357 8 O -0.01214 -0.01118 0.00707 9 O -0.00218 -0.00043 -0.07512 10 O 0.03290 0.00061 -0.00339 11 O -0.03318 -0.00044 -0.00732 12 O -0.00154 0.01723 0.06534 13 O 0.01928 0.00437 0.01556 14 O 0.00022 -0.00806 -0.34972 15 O -0.00057 -0.01754 0.46427 16 O -0.45910 -0.00171 -0.66409 17 O 0.45903 -0.00169 -0.66418 18 O -0.00514 0.14239 0.04968 19 O 0.00495 0.04089 0.22441 20 O -0.03102 0.00127 -0.03621 21 O 0.03108 0.00050 -0.03486 22 O -0.00594 -0.00082 0.02563 23 O -0.00367 0.00558 -0.06517 24 O -0.00252 -0.03322 0.02800 25 O 0.00226 -0.03519 0.02393 26 O -0.00254 -0.01605 0.06361 27 O -0.03961 -0.03491 0.56663 28 O 0.04238 -0.02421 0.57123 29 O 0.00037 -0.00040 -0.39457 30 O 0.00043 -0.00016 0.50493 31 O -0.45907 0.00176 -0.66412 32 O 0.45909 0.00175 -0.66418 33 O -0.00024 0.00405 0.00069 34 O 0.00504 -0.00232 0.51752 35 O -0.03029 -0.00339 -0.03696 36 O 0.02996 -0.00344 -0.03698 37 O 0.00080 0.00674 -0.04628 38 O -0.00324 0.00868 0.44001 39 O -0.00703 0.03288 0.02562 40 O 0.00237 0.03402 0.02210 41 O -0.00215 -0.01421 0.13707 42 O -0.02106 0.05852 0.55442 43 O 0.02643 0.06338 0.54222 44 O -0.00008 0.00261 1.41618 45 O 0.00003 -0.00183 1.41566 46 O -0.00015 0.00048 1.41040 47 Ru 0.00020 -0.00322 1.64069 48 Ru 0.00059 0.00029 -2.36663 49 Ru -0.00074 -0.06238 0.31720 50 Ru -0.00272 0.00132 -0.41876 51 Ru -0.00285 0.00706 -0.03383 52 Ru 0.00097 0.00476 0.03166 53 Ru -0.00161 -0.13017 0.09337 54 Ru -0.00244 0.00077 0.04953 55 Ru 0.00019 0.00319 1.64090 56 Ru 0.00017 0.01590 -2.37607 57 Ru 0.00212 0.05305 0.32007 58 Ru -0.00197 0.11642 -0.31157 59 Ru -0.00282 -0.00384 -0.03317 60 Ru -0.00111 -0.17192 0.26353 61 Ru -0.00071 0.13244 0.10393 62 Ru 0.00011 -0.00014 1.66851 63 Ru 0.00001 -0.01639 -2.37749 64 Ru -0.00145 -0.00093 0.44007 65 Ru -0.00163 -0.11589 -0.31164 66 Ru -0.00257 0.00040 -0.06641 67 Ru -0.00279 0.16203 0.25206 68 Ru 0.01788 0.00351 -3.59271 69 O 0.00128 0.00260 0.06724 70 O -0.01083 -0.01107 0.04085 71 O -0.03439 0.00509 0.03525 72 Ti -0.00096 0.09475 -0.07440 73 Ti -0.00707 -0.10527 -0.07773 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O RuO 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 3.197624 -0.011812 20.172725 ( 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 -0.007385 0.077402 23.309367 ( 0.0000, 0.0000, 0.0000) 9 O 3.200408 0.008939 22.711793 ( 0.0000, 0.0000, 0.0000) 10 O 1.253540 1.553241 21.375760 ( 0.0000, 0.0000, 0.0000) 11 O 5.142070 1.553076 21.372569 ( 0.0000, 0.0000, 0.0000) 12 O -0.001097 0.019317 25.795771 ( 0.0000, 0.0000, 0.0000) 13 O 4.417660 1.551544 24.663835 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198765 3.116956 20.173090 ( 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 -0.007956 3.026251 23.309886 ( 0.0000, 0.0000, 0.0000) 23 O 3.200800 3.093420 22.708507 ( 0.0000, 0.0000, 0.0000) 24 O 1.240826 4.671131 21.426681 ( 0.0000, 0.0000, 0.0000) 25 O 5.155135 4.672217 21.425064 ( 0.0000, 0.0000, 0.0000) 26 O 0.000109 3.082065 25.796626 ( 0.0000, 0.0000, 0.0000) 27 O 4.419015 4.646383 24.616818 ( 0.0000, 0.0000, 0.0000) 28 O 1.968489 4.646762 24.611184 ( 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 3.197359 6.216362 20.182915 ( 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 -0.002913 6.216259 23.417418 ( 0.0000, 0.0000, 0.0000) 38 O 3.198021 6.215704 22.732548 ( 0.0000, 0.0000, 0.0000) 39 O 1.241367 7.761077 21.426952 ( 0.0000, 0.0000, 0.0000) 40 O 5.154858 7.760360 21.425381 ( 0.0000, 0.0000, 0.0000) 41 O -0.002258 6.213854 25.961922 ( 0.0000, 0.0000, 0.0000) 42 O 4.416778 7.780839 24.622712 ( 0.0000, 0.0000, 0.0000) 43 O 1.970159 7.781735 24.617528 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000046 0.004704 21.416003 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198397 1.551502 21.446615 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193732 -0.010887 24.859481 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004525 1.550346 24.636941 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000264 3.101681 21.415950 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198597 4.653723 21.463211 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193986 3.112819 24.853923 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000493 6.216473 21.449908 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198665 7.778267 21.464637 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193745 6.213723 24.726703 ( 0.0000, 0.0000, 0.0000) 69 O 3.192538 3.118243 26.550064 ( 0.0000, 0.0000, 0.0000) 70 O 3.193912 -0.007601 26.555174 ( 0.0000, 0.0000, 0.0000) 71 O 1.970042 1.549173 24.645271 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002959 7.708220 24.864549 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002221 4.715632 24.864130 ( 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 09:05:50 -2.19 +inf -534.189047 4 1 iter: 2 09:07:04 -1.64 -2.22 -589.274383 37 1 iter: 3 09:08:13 -1.92 -1.30 -534.131128 37 1 iter: 4 09:09:23 -2.46 -2.26 -533.661954 4 1 iter: 5 09:10:29 -3.26 -2.63 -533.559623 3 1 iter: 6 09:11:43 -3.61 -3.08 -533.546334 2 1 iter: 7 09:12:52 -4.09 -3.05 -533.533243 3 1 iter: 8 09:14:00 -4.25 -3.32 -533.531766 3 1 iter: 9 09:15:06 -4.50 -3.17 -533.527042 3 1 iter: 10 09:16:19 -4.48 -3.43 -533.524696 2 1 iter: 11 09:17:29 -4.57 -3.44 -533.524261 3 1 iter: 12 09:18:39 -4.75 -3.45 -533.524726 3 1 iter: 13 09:19:47 -5.06 -3.70 -533.523886 3 1 iter: 14 09:20:59 -5.35 -3.52 -533.525995 3 1 iter: 15 09:22:10 -5.08 -3.26 -533.526708 3 1 iter: 16 09:23:20 -5.42 -3.42 -533.523708 2 1 iter: 17 09:24:28 -5.60 -3.82 -533.523535 2 1 iter: 18 09:25:40 -5.91 -3.79 -533.523399 2 1 iter: 19 09:26:51 -6.23 -4.13 -533.522890 2 1 iter: 20 09:28:00 -6.37 -4.14 -533.523027 2 1 iter: 21 09:29:11 -6.44 -4.30 -533.522963 2 1 iter: 22 09:30:21 -6.92 -4.14 -533.522991 2 1 iter: 23 09:31:32 -7.20 -4.23 -533.523093 2 1 iter: 24 09:32:40 -7.28 -4.50 -533.522765 2 1 iter: 25 09:33:53 -7.18 -4.43 -533.523096 2 1 iter: 26 09:35:02 -7.39 -4.19 -533.522898 2 1 iter: 27 09:36:15 -6.99 -4.36 -533.523472 2 1 iter: 28 09:37:22 -7.08 -4.15 -533.523001 2 1 iter: 29 09:38:35 -7.72 -4.89 -533.522969 2 1 Converged after 29 iterations. Dipole moment: (-57.945904, -54.087959, -0.288268) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +413.486349 Potential: -578.469774 External: +0.000000 XC: -391.951504 Entropy (-ST): -1.789608 Local: +24.306763 -------------------------- Free energy: -534.417773 Extrapolated: -533.522969 Dipole-layer corrected work functions: 5.686255, 6.560836 eV Fermi level: -6.12355 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25690 0.52762 0 337 -6.18865 0.43816 0 338 -6.08720 0.27341 0 339 -6.06131 0.23283 1 336 -6.20553 0.46281 1 337 -6.12419 0.33441 1 338 -6.12056 0.32835 1 339 -6.08178 0.26472 Gap: 0.004 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 0.00788 -0.35007 1 O 0.00018 0.01934 0.47052 2 O -0.46075 -0.00005 -0.66277 3 O 0.46047 -0.00006 -0.66278 4 O 0.00029 -0.09927 0.06162 5 O 0.00495 -0.04737 0.22008 6 O -0.02242 -0.00170 -0.01314 7 O 0.02331 -0.00085 -0.01054 8 O -0.01166 -0.01016 0.00392 9 O -0.00229 0.00402 -0.03681 10 O 0.02816 0.00064 -0.00611 11 O -0.02899 0.00010 -0.00987 12 O -0.00151 0.02839 0.05972 13 O 0.01706 0.00370 0.01356 14 O 0.00022 -0.00893 -0.35026 15 O -0.00053 -0.01843 0.46977 16 O -0.45910 -0.00163 -0.66459 17 O 0.45904 -0.00162 -0.66468 18 O -0.00559 0.10272 0.06134 19 O 0.00496 0.04107 0.21964 20 O -0.03048 0.00269 -0.03984 21 O 0.03051 0.00197 -0.03856 22 O -0.00584 0.00033 0.01712 23 O -0.00419 0.00139 -0.02697 24 O -0.00174 -0.02589 0.03530 25 O 0.00052 -0.02723 0.03139 26 O -0.00259 -0.02560 0.05828 27 O -0.02071 -0.01933 0.47119 28 O 0.03431 -0.01413 0.46780 29 O 0.00036 -0.00045 -0.39487 30 O 0.00042 -0.00012 0.50450 31 O -0.45907 0.00169 -0.66462 32 O 0.45910 0.00168 -0.66468 33 O -0.00023 0.00251 0.02992 34 O 0.00500 -0.00239 0.51225 35 O -0.02974 -0.00475 -0.04066 36 O 0.02940 -0.00480 -0.04067 37 O 0.00061 0.00547 -0.02518 38 O -0.00182 0.00429 0.28702 39 O -0.00549 0.02539 0.03243 40 O 0.00082 0.02590 0.02887 41 O -0.00423 -0.01402 0.06248 42 O -0.00766 0.03680 0.48132 43 O 0.01949 0.04764 0.46531 44 O -0.00007 0.00274 1.41420 45 O 0.00003 -0.00200 1.41368 46 O -0.00014 0.00048 1.40883 47 Ru 0.00020 -0.00339 1.64045 48 Ru 0.00056 0.00030 -2.37061 49 Ru -0.00072 -0.07032 0.31789 50 Ru -0.00268 0.00126 -0.42352 51 Ru -0.00263 0.00689 -0.02406 52 Ru 0.00036 0.00384 0.00213 53 Ru -0.00287 0.00430 0.12822 54 Ru -0.00313 -0.00118 0.04640 55 Ru 0.00019 0.00336 1.64069 56 Ru 0.00015 0.01540 -2.37798 57 Ru 0.00197 0.06129 0.32045 58 Ru -0.00192 0.11720 -0.31368 59 Ru -0.00225 -0.00462 -0.02231 60 Ru -0.00120 -0.12378 0.13778 61 Ru -0.00283 0.00017 0.14477 62 Ru 0.00011 -0.00015 1.66900 63 Ru 0.00000 -0.01591 -2.37930 64 Ru -0.00140 -0.00091 0.45298 65 Ru -0.00160 -0.11664 -0.31384 66 Ru -0.00229 0.00031 -0.07720 67 Ru -0.00286 0.11789 0.12859 68 Ru 0.00609 -0.00132 -3.15122 69 O 0.00078 -0.01765 0.08799 70 O -0.01018 0.00845 0.06939 71 O -0.02930 0.00461 0.03362 72 Ti -0.00052 0.05608 -0.02860 73 Ti -0.00563 -0.07040 -0.03412 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O RuO 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 3.197627 -0.012996 20.173583 ( 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 -0.007536 0.077266 23.309413 ( 0.0000, 0.0000, 0.0000) 9 O 3.200378 0.009003 22.711441 ( 0.0000, 0.0000, 0.0000) 10 O 1.253898 1.553250 21.375675 ( 0.0000, 0.0000, 0.0000) 11 O 5.141700 1.553079 21.372435 ( 0.0000, 0.0000, 0.0000) 12 O -0.001116 0.019725 25.796530 ( 0.0000, 0.0000, 0.0000) 13 O 4.417884 1.551590 24.663997 ( 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 3.198690 3.118185 20.173950 ( 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 -0.008032 3.026265 23.310088 ( 0.0000, 0.0000, 0.0000) 23 O 3.200743 3.093429 22.708284 ( 0.0000, 0.0000, 0.0000) 24 O 1.240808 4.670811 21.427171 ( 0.0000, 0.0000, 0.0000) 25 O 5.155135 4.671880 21.425503 ( 0.0000, 0.0000, 0.0000) 26 O 0.000074 3.081698 25.797367 ( 0.0000, 0.0000, 0.0000) 27 O 4.418793 4.646188 24.622683 ( 0.0000, 0.0000, 0.0000) 28 O 1.968912 4.646633 24.616985 ( 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 3.197356 6.216390 20.183405 ( 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 -0.002905 6.216326 23.417147 ( 0.0000, 0.0000, 0.0000) 38 O 3.198000 6.215746 22.735984 ( 0.0000, 0.0000, 0.0000) 39 O 1.241302 7.761391 21.427403 ( 0.0000, 0.0000, 0.0000) 40 O 5.154862 7.760679 21.425786 ( 0.0000, 0.0000, 0.0000) 41 O -0.002321 6.213669 25.962475 ( 0.0000, 0.0000, 0.0000) 42 O 4.416711 7.781244 24.628780 ( 0.0000, 0.0000, 0.0000) 43 O 1.970396 7.782301 24.623359 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000080 0.004795 21.415703 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198400 1.551549 21.446518 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193690 -0.010364 24.861484 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004568 1.550324 24.637555 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000292 3.101616 21.415677 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198581 4.652258 21.464574 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193942 3.112360 24.856162 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000464 6.216477 21.448845 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198627 7.779670 21.465888 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193802 6.213709 24.686703 ( 0.0000, 0.0000, 0.0000) 69 O 3.192545 3.117955 26.551102 ( 0.0000, 0.0000, 0.0000) 70 O 3.193776 -0.007441 26.555981 ( 0.0000, 0.0000, 0.0000) 71 O 1.969667 1.549232 24.645698 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002965 7.708815 24.864353 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002291 4.714836 24.863853 ( 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 09:41:24 -2.18 +inf -534.767675 3 1 iter: 2 09:42:33 -1.43 -2.10 -624.889106 36 1 iter: 3 09:43:45 -1.71 -1.18 -534.376614 37 1 iter: 4 09:44:55 -2.38 -2.30 -533.791311 3 1 iter: 5 09:46:04 -2.92 -2.82 -533.701443 3 1 iter: 6 09:47:14 -3.30 -3.06 -533.691471 3 1 iter: 7 09:48:24 -3.64 -3.10 -533.676204 3 1 iter: 8 09:49:35 -3.93 -3.06 -533.784018 3 1 iter: 9 09:50:43 -4.13 -2.54 -533.668769 3 1 iter: 10 09:51:54 -4.04 -3.12 -533.668879 2 1 iter: 11 09:53:03 -4.17 -2.99 -533.656734 2 1 iter: 12 09:54:14 -4.39 -3.40 -533.660307 2 1 iter: 13 09:55:22 -4.64 -3.46 -533.657004 3 1 iter: 14 09:56:35 -4.98 -3.76 -533.658655 3 1 iter: 15 09:57:45 -5.32 -3.59 -533.657196 3 1 iter: 16 09:58:57 -5.56 -3.77 -533.657144 3 1 iter: 17 10:00:05 -5.88 -3.63 -533.657022 2 1 iter: 18 10:01:17 -5.96 -4.10 -533.656246 2 1 iter: 19 10:02:26 -6.11 -4.20 -533.656744 2 1 iter: 20 10:03:39 -6.45 -3.85 -533.656783 2 1 iter: 21 10:04:44 -6.88 -4.20 -533.656398 2 1 iter: 22 10:05:59 -7.02 -4.14 -533.656560 2 1 iter: 23 10:07:08 -6.97 -4.34 -533.656422 2 1 iter: 24 10:08:19 -6.82 -4.31 -533.656533 2 1 iter: 25 10:09:25 -7.37 -4.36 -533.656500 2 1 iter: 26 10:10:39 -7.27 -4.64 -533.656691 2 1 iter: 27 10:11:47 -7.43 -4.61 -533.656302 2 1 Converged after 27 iterations. Dipole moment: (-57.920210, -54.060843, -0.292855) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.264427 Potential: -579.999393 External: +0.000000 XC: -392.332712 Entropy (-ST): -1.785533 Local: +24.304142 -------------------------- Free energy: -534.549069 Extrapolated: -533.656302 Dipole-layer corrected work functions: 5.685329, 6.573827 eV Fermi level: -6.12958 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26231 0.52693 0 337 -6.19261 0.43504 0 338 -6.09162 0.27081 0 339 -6.06632 0.23128 1 336 -6.21212 0.46359 1 337 -6.13191 0.33722 1 338 -6.12977 0.33365 1 339 -6.08689 0.26325 No gap Forces in eV/Ang: 0 O 0.00014 0.00901 -0.34838 1 O 0.00017 0.02070 0.47512 2 O -0.46026 -0.00006 -0.66184 3 O 0.45999 -0.00006 -0.66184 4 O 0.00016 -0.06610 0.05949 5 O 0.00501 -0.04799 0.21669 6 O -0.02375 -0.00166 -0.00845 7 O 0.02464 -0.00088 -0.00595 8 O -0.01104 -0.00880 0.00297 9 O -0.00221 0.00294 -0.00964 10 O 0.02230 0.00062 -0.00921 11 O -0.02362 0.00048 -0.01286 12 O -0.00135 0.03511 0.05152 13 O 0.02061 0.00321 0.00935 14 O 0.00021 -0.00999 -0.34861 15 O -0.00049 -0.01981 0.47449 16 O -0.45871 -0.00145 -0.66380 17 O 0.45866 -0.00144 -0.66388 18 O -0.00539 0.06709 0.05981 19 O 0.00498 0.04182 0.21646 20 O -0.03071 0.00414 -0.03982 21 O 0.03070 0.00348 -0.03864 22 O -0.00554 0.00043 0.01256 23 O -0.00427 0.00212 -0.00080 24 O -0.00454 -0.01936 0.03673 25 O 0.00251 -0.02033 0.03320 26 O -0.00233 -0.03030 0.05071 27 O -0.02320 0.00327 0.40233 28 O 0.03332 -0.00360 0.39017 29 O 0.00034 -0.00049 -0.39313 30 O 0.00042 -0.00009 0.50410 31 O -0.45868 0.00150 -0.66382 32 O 0.45871 0.00150 -0.66388 33 O -0.00020 0.00169 0.03800 34 O 0.00496 -0.00247 0.50805 35 O -0.02996 -0.00617 -0.04070 36 O 0.02961 -0.00623 -0.04071 37 O 0.00075 0.00468 -0.01107 38 O -0.00120 0.00317 0.07750 39 O -0.00743 0.01880 0.03358 40 O 0.00272 0.01885 0.03009 41 O -0.00439 -0.01382 0.01727 42 O -0.00312 0.00940 0.38451 43 O 0.02764 0.01903 0.39663 44 O -0.00006 0.00278 1.41883 45 O 0.00002 -0.00206 1.41831 46 O -0.00013 0.00047 1.41323 47 Ru 0.00020 -0.00362 1.64282 48 Ru 0.00054 0.00030 -2.36385 49 Ru -0.00069 -0.07713 0.32258 50 Ru -0.00264 0.00126 -0.42551 51 Ru -0.00258 0.00590 -0.00979 52 Ru -0.00010 0.00339 -0.00675 53 Ru -0.00216 0.07542 0.15451 54 Ru -0.00382 -0.00235 0.03907 55 Ru 0.00020 0.00360 1.64309 56 Ru 0.00013 0.01567 -2.36959 57 Ru 0.00179 0.06832 0.32502 58 Ru -0.00185 0.11709 -0.31326 59 Ru -0.00192 -0.00443 -0.00779 60 Ru -0.00123 -0.10241 0.04235 61 Ru -0.00277 -0.06985 0.16872 62 Ru 0.00011 -0.00014 1.67217 63 Ru -0.00001 -0.01619 -2.37084 64 Ru -0.00136 -0.00087 0.46485 65 Ru -0.00156 -0.11656 -0.31353 66 Ru -0.00214 0.00031 -0.07340 67 Ru -0.00270 0.09896 0.03484 68 Ru 0.00324 0.00338 -2.68428 69 O -0.00065 -0.03576 0.10862 70 O -0.01093 0.02557 0.08965 71 O -0.03103 0.00452 0.02965 72 Ti -0.00066 0.03528 0.00186 73 Ti -0.00482 -0.05229 -0.00424 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O RuO 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 3.197629 -0.013910 20.174524 ( 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 -0.007704 0.077131 23.309453 ( 0.0000, 0.0000, 0.0000) 9 O 3.200344 0.009055 22.711395 ( 0.0000, 0.0000, 0.0000) 10 O 1.254228 1.553259 21.375528 ( 0.0000, 0.0000, 0.0000) 11 O 5.141348 1.553087 21.372232 ( 0.0000, 0.0000, 0.0000) 12 O -0.001137 0.020293 25.797301 ( 0.0000, 0.0000, 0.0000) 13 O 4.418201 1.551638 24.664130 ( 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 3.198606 3.119112 20.174900 ( 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 -0.008117 3.026276 23.310262 ( 0.0000, 0.0000, 0.0000) 23 O 3.200676 3.093455 22.708374 ( 0.0000, 0.0000, 0.0000) 24 O 1.240739 4.670531 21.427753 ( 0.0000, 0.0000, 0.0000) 25 O 5.155170 4.671587 21.426032 ( 0.0000, 0.0000, 0.0000) 26 O 0.000039 3.081210 25.798127 ( 0.0000, 0.0000, 0.0000) 27 O 4.418471 4.646290 24.628608 ( 0.0000, 0.0000, 0.0000) 28 O 1.969406 4.646616 24.622703 ( 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 3.197353 6.216412 20.184058 ( 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 -0.002894 6.216395 23.417028 ( 0.0000, 0.0000, 0.0000) 38 O 3.197985 6.215784 22.736784 ( 0.0000, 0.0000, 0.0000) 39 O 1.241190 7.761661 21.427936 ( 0.0000, 0.0000, 0.0000) 40 O 5.154901 7.760949 21.426265 ( 0.0000, 0.0000, 0.0000) 41 O -0.002394 6.213457 25.962541 ( 0.0000, 0.0000, 0.0000) 42 O 4.416690 7.781320 24.634460 ( 0.0000, 0.0000, 0.0000) 43 O 1.970812 7.782537 24.629228 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000119 0.004886 21.415576 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198397 1.551598 21.446332 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193655 -0.008858 24.864040 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004629 1.550283 24.638151 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000320 3.101545 21.415583 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198562 4.650804 21.464877 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193895 3.110944 24.858947 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000432 6.216481 21.447691 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198586 7.781083 21.466082 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193831 6.213762 24.646703 ( 0.0000, 0.0000, 0.0000) 69 O 3.192533 3.117354 26.552746 ( 0.0000, 0.0000, 0.0000) 70 O 3.193607 -0.007002 26.557344 ( 0.0000, 0.0000, 0.0000) 71 O 1.969197 1.549300 24.646144 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002975 7.709254 24.864512 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002361 4.714126 24.863913 ( 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 10:14:33 -2.14 +inf -533.993851 4 1 iter: 2 10:15:32 -2.28 -2.47 -543.420276 36 1 iter: 3 10:16:33 -2.55 -1.62 -534.405438 4 1 iter: 4 10:17:35 -2.92 -2.19 -533.931452 4 1 iter: 5 10:18:36 -3.47 -2.54 -533.804389 3 1 iter: 6 10:19:38 -4.08 -2.97 -533.788412 3 1 iter: 7 10:20:39 -4.62 -3.02 -533.777468 3 1 iter: 8 10:21:40 -4.40 -3.25 -533.772811 3 1 iter: 9 10:22:42 -4.82 -3.06 -533.768035 3 1 iter: 10 10:23:43 -5.06 -3.43 -533.766805 3 1 iter: 11 10:24:44 -5.15 -3.31 -533.767513 3 1 iter: 12 10:25:45 -5.16 -3.34 -533.766405 2 1 iter: 13 10:26:47 -5.34 -3.45 -533.766248 2 1 iter: 14 10:27:48 -5.85 -3.75 -533.764859 2 1 iter: 15 10:28:49 -5.58 -3.76 -533.765699 2 1 iter: 16 10:29:50 -5.51 -3.87 -533.764427 3 1 iter: 17 10:30:52 -5.85 -3.97 -533.765107 3 1 iter: 18 10:31:53 -6.32 -3.76 -533.764941 2 1 iter: 19 10:32:53 -6.73 -4.05 -533.764767 2 1 iter: 20 10:33:54 -6.66 -4.22 -533.764521 2 1 iter: 21 10:34:55 -7.19 -4.41 -533.764836 2 1 iter: 22 10:35:57 -7.16 -4.38 -533.764555 2 1 iter: 23 10:36:58 -6.99 -4.47 -533.764807 2 1 iter: 24 10:38:00 -7.17 -4.50 -533.764922 2 1 iter: 25 10:39:01 -7.14 -4.29 -533.764664 2 1 iter: 26 10:40:02 -7.44 -4.75 -533.764691 2 1 Converged after 26 iterations. Dipole moment: (-57.891836, -54.152248, -0.297036) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.321731 Potential: -581.771725 External: +0.000000 XC: -392.724872 Entropy (-ST): -1.781077 Local: +24.300712 -------------------------- Free energy: -534.655230 Extrapolated: -533.764691 Dipole-layer corrected work functions: 5.686144, 6.587325 eV Fermi level: -6.13673 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26822 0.52555 0 337 -6.19601 0.42933 0 338 -6.09761 0.26895 0 339 -6.07306 0.23066 1 336 -6.21896 0.46314 1 337 -6.14425 0.34586 1 338 -6.13652 0.33297 1 339 -6.09264 0.26101 Gap: 0.008 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00013 0.01012 -0.34874 1 O 0.00017 0.02225 0.47995 2 O -0.45995 -0.00006 -0.66271 3 O 0.45970 -0.00006 -0.66271 4 O -0.00002 -0.03844 0.04963 5 O 0.00509 -0.04983 0.21474 6 O -0.02315 -0.00163 -0.00630 7 O 0.02402 -0.00090 -0.00390 8 O -0.01029 -0.00418 0.00232 9 O -0.00221 -0.00203 0.01022 10 O 0.01826 0.00057 -0.00912 11 O -0.02004 0.00066 -0.01256 12 O -0.00132 0.04612 0.04992 13 O 0.02220 0.00269 0.01290 14 O 0.00020 -0.01104 -0.34900 15 O -0.00044 -0.02140 0.47944 16 O -0.45854 -0.00140 -0.66484 17 O 0.45849 -0.00139 -0.66492 18 O -0.00523 0.03781 0.05090 19 O 0.00504 0.04379 0.21473 20 O -0.03038 0.00535 -0.03964 21 O 0.03034 0.00473 -0.03855 22 O -0.00544 -0.00299 0.00952 23 O -0.00398 0.00695 0.01824 24 O -0.00602 -0.01733 0.03467 25 O 0.00328 -0.01812 0.03170 26 O -0.00218 -0.03988 0.05024 27 O -0.04075 0.03399 0.31015 28 O 0.05305 0.02123 0.32128 29 O 0.00034 -0.00055 -0.39400 30 O 0.00041 -0.00007 0.50415 31 O -0.45852 0.00146 -0.66486 32 O 0.45854 0.00146 -0.66492 33 O -0.00021 0.00128 0.02506 34 O 0.00492 -0.00257 0.50588 35 O -0.02964 -0.00737 -0.04057 36 O 0.02928 -0.00743 -0.04057 37 O 0.00118 0.00405 -0.00538 38 O -0.00101 0.00257 -0.13783 39 O -0.00824 0.01672 0.03153 40 O 0.00354 0.01657 0.02805 41 O -0.00381 -0.01291 -0.00064 42 O -0.01246 -0.02594 0.28389 43 O 0.04174 -0.01792 0.32086 44 O -0.00005 0.00293 1.41430 45 O 0.00002 -0.00222 1.41379 46 O -0.00012 0.00047 1.40774 47 Ru 0.00020 -0.00363 1.64024 48 Ru 0.00050 0.00030 -2.36721 49 Ru -0.00067 -0.08348 0.32068 50 Ru -0.00258 0.00129 -0.42941 51 Ru -0.00272 0.00324 0.00038 52 Ru -0.00051 0.00299 -0.00686 53 Ru -0.00020 0.10531 0.17615 54 Ru -0.00420 -0.00294 0.04062 55 Ru 0.00019 0.00361 1.64054 56 Ru 0.00011 0.01584 -2.37098 57 Ru 0.00157 0.07479 0.32307 58 Ru -0.00177 0.11535 -0.31485 59 Ru -0.00173 -0.00240 0.00201 60 Ru -0.00142 -0.11252 -0.04138 61 Ru -0.00279 -0.09960 0.19086 62 Ru 0.00010 -0.00014 1.67041 63 Ru -0.00003 -0.01636 -2.37216 64 Ru -0.00131 -0.00082 0.46900 65 Ru -0.00152 -0.11486 -0.31522 66 Ru -0.00205 0.00041 -0.06296 67 Ru -0.00238 0.11064 -0.04768 68 Ru 0.00519 0.00563 -2.05189 69 O -0.00345 -0.04638 0.12200 70 O -0.01237 0.03442 0.10654 71 O -0.03054 0.00393 0.03367 72 Ti -0.00097 0.02117 0.03659 73 Ti -0.00438 -0.04063 0.03118 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O RuO 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 3.197629 -0.014646 20.175507 ( 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 -0.007903 0.077045 23.309495 ( 0.0000, 0.0000, 0.0000) 9 O 3.200301 0.009029 22.711607 ( 0.0000, 0.0000, 0.0000) 10 O 1.254580 1.553270 21.375348 ( 0.0000, 0.0000, 0.0000) 11 O 5.140961 1.553100 21.371986 ( 0.0000, 0.0000, 0.0000) 12 O -0.001163 0.021178 25.798259 ( 0.0000, 0.0000, 0.0000) 13 O 4.418624 1.551690 24.664371 ( 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 3.198504 3.119838 20.175908 ( 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 -0.008222 3.026225 23.310440 ( 0.0000, 0.0000, 0.0000) 23 O 3.200598 3.093576 22.708742 ( 0.0000, 0.0000, 0.0000) 24 O 1.240626 4.670203 21.428434 ( 0.0000, 0.0000, 0.0000) 25 O 5.155230 4.671244 21.426654 ( 0.0000, 0.0000, 0.0000) 26 O -0.000004 3.080444 25.799090 ( 0.0000, 0.0000, 0.0000) 27 O 4.417734 4.646918 24.634616 ( 0.0000, 0.0000, 0.0000) 28 O 1.970390 4.647000 24.628881 ( 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 3.197349 6.216436 20.184595 ( 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 -0.002872 6.216473 23.416940 ( 0.0000, 0.0000, 0.0000) 38 O 3.197967 6.215829 22.734262 ( 0.0000, 0.0000, 0.0000) 39 O 1.241034 7.761978 21.428555 ( 0.0000, 0.0000, 0.0000) 40 O 5.154967 7.761262 21.426817 ( 0.0000, 0.0000, 0.0000) 41 O -0.002470 6.213207 25.962468 ( 0.0000, 0.0000, 0.0000) 42 O 4.416480 7.780847 24.639999 ( 0.0000, 0.0000, 0.0000) 43 O 1.971588 7.782228 24.635440 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000171 0.004952 21.415580 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198387 1.551655 21.446166 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193647 -0.006715 24.867439 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004710 1.550224 24.638927 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000353 3.101495 21.415620 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198535 4.648705 21.464058 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193839 3.108914 24.862636 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000393 6.216489 21.446449 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198539 7.783147 21.465142 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193914 6.213861 24.606703 ( 0.0000, 0.0000, 0.0000) 69 O 3.192470 3.116452 26.555108 ( 0.0000, 0.0000, 0.0000) 70 O 3.193372 -0.006328 26.559413 ( 0.0000, 0.0000, 0.0000) 71 O 1.968614 1.549377 24.646785 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002993 7.709638 24.865218 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002445 4.713365 24.864511 ( 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 10:42:30 -2.14 +inf -533.997582 3 1 iter: 2 10:43:32 -2.28 -2.55 -546.461920 4 1 iter: 3 10:44:34 -2.61 -1.58 -534.022292 4 1 iter: 4 10:45:35 -3.00 -2.54 -533.892104 4 1 iter: 5 10:46:36 -3.71 -2.96 -533.876748 3 1 iter: 6 10:47:38 -4.25 -2.92 -533.858084 3 1 iter: 7 10:48:39 -4.73 -3.28 -533.856504 3 1 iter: 8 10:49:41 -4.57 -3.30 -533.851211 3 1 iter: 9 10:50:42 -4.89 -3.17 -533.851289 3 1 iter: 10 10:51:43 -5.16 -3.46 -533.849179 3 1 iter: 11 10:52:44 -5.13 -3.31 -533.849714 3 1 iter: 12 10:53:45 -5.36 -3.29 -533.848003 3 1 iter: 13 10:54:46 -5.55 -3.64 -533.846885 3 1 iter: 14 10:55:47 -5.62 -3.87 -533.847399 2 1 iter: 15 10:56:48 -5.62 -3.61 -533.846637 2 1 iter: 16 10:57:49 -5.61 -4.11 -533.846425 3 1 iter: 17 10:58:50 -6.30 -3.98 -533.846530 2 1 iter: 18 10:59:51 -6.56 -4.20 -533.846494 2 1 iter: 19 11:00:52 -6.80 -4.27 -533.846309 2 1 iter: 20 11:01:53 -7.10 -4.28 -533.846602 2 1 iter: 21 11:02:55 -7.30 -4.24 -533.846504 2 1 iter: 22 11:03:56 -7.30 -4.54 -533.846389 2 1 iter: 23 11:04:57 -7.13 -4.61 -533.846583 2 1 iter: 24 11:05:58 -7.09 -4.58 -533.846493 2 1 iter: 25 11:07:00 -7.28 -4.85 -533.846427 2 1 iter: 26 11:08:01 -7.90 -4.45 -533.846481 2 1 Converged after 26 iterations. Dipole moment: (-57.857614, -54.331991, -0.299688) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.497064 Potential: -583.636789 External: +0.000000 XC: -393.110430 Entropy (-ST): -1.777829 Local: +24.292588 -------------------------- Free energy: -534.735395 Extrapolated: -533.846481 Dipole-layer corrected work functions: 5.686482, 6.595709 eV Fermi level: -6.14110 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27067 0.52341 0 337 -6.19572 0.42217 0 338 -6.10104 0.26745 0 339 -6.07719 0.23031 1 336 -6.22282 0.46243 1 337 -6.15412 0.35502 1 338 -6.14043 0.33222 1 339 -6.09542 0.25850 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00012 0.01128 -0.34812 1 O 0.00017 0.02352 0.48454 2 O -0.46020 -0.00006 -0.66263 3 O 0.45997 -0.00007 -0.66263 4 O -0.00021 -0.00111 0.02271 5 O 0.00517 -0.05165 0.21260 6 O -0.02329 -0.00159 -0.00360 7 O 0.02414 -0.00093 -0.00134 8 O -0.00899 -0.00445 0.00621 9 O -0.00233 -0.00648 0.03622 10 O 0.01156 0.00050 -0.00964 11 O -0.01393 0.00086 -0.01275 12 O -0.00178 0.04032 0.04286 13 O 0.01792 0.00187 0.01617 14 O 0.00019 -0.01214 -0.34843 15 O -0.00037 -0.02271 0.48414 16 O -0.45882 -0.00134 -0.66490 17 O 0.45878 -0.00133 -0.66496 18 O -0.00513 -0.00039 0.02500 19 O 0.00508 0.04575 0.21275 20 O -0.03060 0.00653 -0.03913 21 O 0.03053 0.00597 -0.03815 22 O -0.00499 -0.00116 0.01109 23 O -0.00350 0.01104 0.04328 24 O -0.00842 -0.01356 0.02941 25 O 0.00484 -0.01397 0.02693 26 O -0.00226 -0.03138 0.04448 27 O -0.04224 0.05858 0.20225 28 O 0.06180 0.05177 0.24014 29 O 0.00033 -0.00061 -0.39418 30 O 0.00040 -0.00004 0.50305 31 O -0.45880 0.00139 -0.66491 32 O 0.45882 0.00139 -0.66497 33 O -0.00027 0.00067 0.01825 34 O 0.00487 -0.00270 0.50117 35 O -0.02983 -0.00858 -0.04017 36 O 0.02948 -0.00862 -0.04015 37 O 0.00211 0.00277 0.00658 38 O -0.00064 0.00283 -0.48594 39 O -0.00973 0.01274 0.02633 40 O 0.00504 0.01243 0.02290 41 O -0.00296 -0.01205 -0.01472 42 O -0.03279 -0.05432 0.19917 43 O 0.04286 -0.05179 0.20931 44 O -0.00003 0.00328 1.41293 45 O 0.00002 -0.00258 1.41242 46 O -0.00011 0.00046 1.40568 47 Ru 0.00020 -0.00360 1.64153 48 Ru 0.00046 0.00031 -2.36860 49 Ru -0.00065 -0.08664 0.31874 50 Ru -0.00251 0.00132 -0.43287 51 Ru -0.00274 0.00450 0.01066 52 Ru -0.00103 0.00247 -0.00157 53 Ru 0.00254 0.10805 0.15925 54 Ru -0.00446 -0.00389 0.02231 55 Ru 0.00019 0.00358 1.64187 56 Ru 0.00008 0.01635 -2.36970 57 Ru 0.00134 0.07802 0.32117 58 Ru -0.00169 0.11321 -0.31721 59 Ru -0.00163 -0.00423 0.01181 60 Ru -0.00160 -0.10776 -0.11085 61 Ru -0.00197 -0.10328 0.17396 62 Ru 0.00010 -0.00014 1.67231 63 Ru -0.00005 -0.01688 -2.37080 64 Ru -0.00126 -0.00077 0.46955 65 Ru -0.00147 -0.11277 -0.31769 66 Ru -0.00207 0.00041 -0.04537 67 Ru -0.00209 0.10716 -0.11605 68 Ru 0.01027 0.01014 -1.40939 69 O -0.00818 -0.05683 0.14569 70 O -0.01482 0.04357 0.13703 71 O -0.02330 0.00303 0.03776 72 Ti -0.00031 0.01202 0.05423 73 Ti -0.00320 -0.03418 0.05052 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O RuO 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 3.197626 -0.014984 20.176253 ( 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 -0.008132 0.076928 23.309623 ( 0.0000, 0.0000, 0.0000) 9 O 3.200245 0.008913 22.712269 ( 0.0000, 0.0000, 0.0000) 10 O 1.254916 1.553283 21.375118 ( 0.0000, 0.0000, 0.0000) 11 O 5.140573 1.553119 21.371678 ( 0.0000, 0.0000, 0.0000) 12 O -0.001203 0.022169 25.799357 ( 0.0000, 0.0000, 0.0000) 13 O 4.419079 1.551742 24.664740 ( 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 3.198378 3.120150 20.176700 ( 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 -0.008347 3.026193 23.310708 ( 0.0000, 0.0000, 0.0000) 23 O 3.200509 3.093807 22.709584 ( 0.0000, 0.0000, 0.0000) 24 O 1.240441 4.669841 21.429187 ( 0.0000, 0.0000, 0.0000) 25 O 5.155335 4.670870 21.427343 ( 0.0000, 0.0000, 0.0000) 26 O -0.000059 3.079650 25.800215 ( 0.0000, 0.0000, 0.0000) 27 O 4.416763 4.648106 24.640451 ( 0.0000, 0.0000, 0.0000) 28 O 1.971794 4.648006 24.635425 ( 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 3.197343 6.216457 20.185111 ( 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 -0.002828 6.216550 23.417008 ( 0.0000, 0.0000, 0.0000) 38 O 3.197948 6.215898 22.725200 ( 0.0000, 0.0000, 0.0000) 39 O 1.240811 7.762320 21.429233 ( 0.0000, 0.0000, 0.0000) 40 O 5.155076 7.761599 21.427411 ( 0.0000, 0.0000, 0.0000) 41 O -0.002549 6.212906 25.962259 ( 0.0000, 0.0000, 0.0000) 42 O 4.415830 7.779799 24.645666 ( 0.0000, 0.0000, 0.0000) 43 O 1.972583 7.781282 24.641440 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000238 0.005060 21.415745 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198366 1.551720 21.446098 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193686 -0.004196 24.871337 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004816 1.550138 24.639585 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000394 3.101398 21.415817 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198497 4.646070 21.462031 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193785 3.106516 24.866894 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000342 6.216498 21.445207 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198486 7.785755 21.462978 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194126 6.214067 24.566704 ( 0.0000, 0.0000, 0.0000) 69 O 3.192307 3.115166 26.558486 ( 0.0000, 0.0000, 0.0000) 70 O 3.193031 -0.005352 26.562534 ( 0.0000, 0.0000, 0.0000) 71 O 1.968004 1.549457 24.647674 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003003 7.710028 24.866334 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002531 4.712459 24.865525 ( 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 11:10:19 -2.12 +inf -534.311196 3 1 iter: 2 11:11:20 -1.83 -2.32 -571.155627 36 1 iter: 3 11:12:21 -2.15 -1.39 -534.382808 36 1 iter: 4 11:13:23 -2.60 -2.33 -533.982351 4 1 iter: 5 11:14:24 -3.32 -2.81 -533.925445 3 1 iter: 6 11:15:25 -3.72 -3.12 -533.917418 3 1 iter: 7 11:16:26 -4.24 -3.22 -533.910415 3 1 iter: 8 11:17:28 -4.44 -3.32 -533.904764 3 1 iter: 9 11:18:29 -4.75 -3.43 -533.911391 3 1 iter: 10 11:19:30 -4.96 -3.25 -533.905591 3 1 iter: 11 11:20:32 -5.16 -3.33 -533.904484 2 1 iter: 12 11:21:33 -5.29 -3.59 -533.905941 2 1 iter: 13 11:22:34 -5.56 -3.61 -533.903800 3 1 iter: 14 11:23:35 -5.64 -3.80 -533.904690 3 1 iter: 15 11:24:36 -5.71 -3.70 -533.904255 3 1 iter: 16 11:25:37 -5.87 -4.00 -533.903485 2 1 iter: 17 11:26:39 -6.04 -3.86 -533.904074 2 1 iter: 18 11:27:41 -6.39 -4.18 -533.903794 2 1 iter: 19 11:28:42 -6.67 -4.05 -533.903944 2 1 iter: 20 11:29:44 -7.04 -4.22 -533.903950 2 1 iter: 21 11:30:45 -7.00 -4.45 -533.903734 2 1 iter: 22 11:31:47 -7.05 -4.36 -533.903890 2 1 iter: 23 11:32:48 -7.12 -4.55 -533.903815 2 1 iter: 24 11:33:49 -7.10 -4.30 -533.903780 2 1 iter: 25 11:34:50 -7.22 -4.52 -533.903757 2 1 iter: 26 11:35:51 -7.67 -4.58 -533.903870 2 1 Converged after 26 iterations. Dipole moment: (-57.817539, -54.593633, -0.302696) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.600462 Potential: -585.445953 External: +0.000000 XC: -393.455699 Entropy (-ST): -1.775579 Local: +24.285109 -------------------------- Free energy: -534.791659 Extrapolated: -533.903870 Dipole-layer corrected work functions: 5.687264, 6.605618 eV Fermi level: -6.14644 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27326 0.52028 0 337 -6.19513 0.41291 0 338 -6.10611 0.26702 0 339 -6.08285 0.23078 1 336 -6.22692 0.46066 1 337 -6.16465 0.36360 1 338 -6.14538 0.33156 1 339 -6.09927 0.25613 Gap: 0.019 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.01223 -0.34800 1 O 0.00017 0.02360 0.48899 2 O -0.46010 -0.00006 -0.66330 3 O 0.45990 -0.00007 -0.66329 4 O -0.00042 0.03436 -0.00942 5 O 0.00524 -0.05365 0.21185 6 O -0.02258 -0.00153 -0.00232 7 O 0.02339 -0.00095 -0.00022 8 O -0.00829 -0.00830 0.01083 9 O -0.00233 -0.01439 0.05684 10 O 0.00629 0.00042 -0.00899 11 O -0.00925 0.00100 -0.01181 12 O -0.00255 0.02793 0.03495 13 O 0.00926 0.00055 0.02127 14 O 0.00017 -0.01303 -0.34836 15 O -0.00030 -0.02283 0.48870 16 O -0.45877 -0.00122 -0.66559 17 O 0.45874 -0.00121 -0.66565 18 O -0.00496 -0.03580 -0.00666 19 O 0.00513 0.04789 0.21209 20 O -0.03082 0.00765 -0.03834 21 O 0.03071 0.00716 -0.03750 22 O -0.00446 0.00407 0.01385 23 O -0.00311 0.01905 0.06308 24 O -0.01175 -0.01302 0.02045 25 O 0.00732 -0.01293 0.01798 26 O -0.00260 -0.01660 0.03747 27 O -0.05020 0.08181 0.12671 28 O 0.05393 0.07922 0.14077 29 O 0.00032 -0.00068 -0.39537 30 O 0.00038 -0.00002 0.50009 31 O -0.45876 0.00128 -0.66560 32 O 0.45878 0.00128 -0.66565 33 O -0.00039 0.00024 0.00091 34 O 0.00479 -0.00287 0.49851 35 O -0.03001 -0.00975 -0.03951 36 O 0.02966 -0.00978 -0.03948 37 O 0.00287 0.00221 0.01546 38 O -0.00086 0.00555 -0.76472 39 O -0.01219 0.01161 0.01714 40 O 0.00729 0.01135 0.01385 41 O -0.00224 -0.01056 -0.02107 42 O -0.06369 -0.08205 0.15354 43 O 0.04760 -0.07967 0.12428 44 O -0.00001 0.00336 1.40954 45 O 0.00002 -0.00265 1.40903 46 O -0.00010 0.00046 1.40142 47 Ru 0.00020 -0.00377 1.64114 48 Ru 0.00040 0.00031 -2.37330 49 Ru -0.00063 -0.08639 0.31404 50 Ru -0.00243 0.00137 -0.43522 51 Ru -0.00259 0.00604 0.01813 52 Ru -0.00172 0.00186 0.00808 53 Ru 0.00186 0.08115 0.14435 54 Ru -0.00377 -0.00392 0.00398 55 Ru 0.00019 0.00375 1.64153 56 Ru 0.00005 0.01711 -2.37122 57 Ru 0.00105 0.07776 0.31665 58 Ru -0.00160 0.11067 -0.31942 59 Ru -0.00160 -0.00623 0.01870 60 Ru -0.00180 -0.11731 -0.17331 61 Ru -0.00046 -0.07636 0.15539 62 Ru 0.00010 -0.00014 1.67248 63 Ru -0.00007 -0.01764 -2.37223 64 Ru -0.00119 -0.00070 0.46593 65 Ru -0.00141 -0.11026 -0.32002 66 Ru -0.00194 0.00038 -0.01952 67 Ru -0.00217 0.11736 -0.17750 68 Ru 0.01383 0.01519 -0.60824 69 O -0.01560 -0.05973 0.15449 70 O -0.02124 0.04689 0.15586 71 O -0.01153 0.00278 0.04489 72 Ti 0.00113 0.00179 0.07212 73 Ti -0.00133 -0.02727 0.07114 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O RuO 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 3.197616 -0.014724 20.176560 ( 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 -0.008446 0.076667 23.309921 ( 0.0000, 0.0000, 0.0000) 9 O 3.200164 0.008557 22.713630 ( 0.0000, 0.0000, 0.0000) 10 O 1.255287 1.553299 21.374808 ( 0.0000, 0.0000, 0.0000) 11 O 5.140113 1.553149 21.371261 ( 0.0000, 0.0000, 0.0000) 12 O -0.001280 0.023282 25.800768 ( 0.0000, 0.0000, 0.0000) 13 O 4.419530 1.551787 24.665399 ( 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 3.198201 3.119857 20.177084 ( 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 -0.008514 3.026267 23.311176 ( 0.0000, 0.0000, 0.0000) 23 O 3.200391 3.094329 22.711187 ( 0.0000, 0.0000, 0.0000) 24 O 1.240100 4.669319 21.430053 ( 0.0000, 0.0000, 0.0000) 25 O 5.155543 4.670340 21.428115 ( 0.0000, 0.0000, 0.0000) 26 O -0.000146 3.078872 25.801687 ( 0.0000, 0.0000, 0.0000) 27 O 4.415163 4.650316 24.647267 ( 0.0000, 0.0000, 0.0000) 28 O 1.973650 4.650075 24.642748 ( 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 3.197331 6.216480 20.185408 ( 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 -0.002745 6.216650 23.417274 ( 0.0000, 0.0000, 0.0000) 38 O 3.197915 6.216066 22.705969 ( 0.0000, 0.0000, 0.0000) 39 O 1.240431 7.762803 21.429986 ( 0.0000, 0.0000, 0.0000) 40 O 5.155287 7.762075 21.428046 ( 0.0000, 0.0000, 0.0000) 41 O -0.002643 6.212507 25.961953 ( 0.0000, 0.0000, 0.0000) 42 O 4.414149 7.777700 24.652945 ( 0.0000, 0.0000, 0.0000) 43 O 1.974123 7.779316 24.648245 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000330 0.005254 21.416131 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198321 1.551800 21.446274 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193729 -0.001446 24.876510 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004951 1.550015 24.640109 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000453 3.101213 21.416234 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198439 4.641973 21.457917 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193746 3.103937 24.872498 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000272 6.216512 21.444032 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198407 7.789821 21.458685 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194534 6.214484 24.526708 ( 0.0000, 0.0000, 0.0000) 69 O 3.191903 3.113288 26.563525 ( 0.0000, 0.0000, 0.0000) 70 O 3.192391 -0.003909 26.567427 ( 0.0000, 0.0000, 0.0000) 71 O 1.967397 1.549568 24.649127 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002985 7.710426 24.868263 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002615 4.711249 24.867373 ( 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 11:38:19 -2.03 +inf -534.994741 3 1 iter: 2 11:39:21 -1.44 -2.10 -620.377750 34 1 iter: 3 11:40:22 -1.71 -1.19 -534.548761 37 1 iter: 4 11:41:17 -2.45 -2.28 -534.026875 3 1 iter: 5 11:42:15 -2.86 -2.83 -533.977648 3 1 iter: 6 11:43:17 -3.46 -3.03 -533.959932 3 1 iter: 7 11:44:18 -3.74 -3.23 -533.951562 2 1 iter: 8 11:45:20 -4.11 -3.30 -533.962529 3 1 iter: 9 11:46:21 -4.24 -2.93 -533.944007 2 1 iter: 10 11:47:23 -4.32 -3.42 -533.945514 2 1 iter: 11 11:48:24 -4.51 -3.21 -533.943118 2 1 iter: 12 11:49:25 -4.86 -3.52 -533.941822 3 1 iter: 13 11:50:26 -4.85 -3.53 -533.944205 2 1 iter: 14 11:51:28 -5.35 -3.62 -533.942316 2 1 iter: 15 11:52:29 -5.48 -3.89 -533.943191 2 1 iter: 16 11:53:31 -5.70 -3.90 -533.942715 2 1 iter: 17 11:54:32 -5.98 -3.93 -533.943162 2 1 iter: 18 11:55:33 -6.24 -3.76 -533.942108 3 1 iter: 19 11:56:35 -6.68 -4.17 -533.942653 2 1 iter: 20 11:57:36 -6.81 -4.33 -533.942256 2 1 iter: 21 11:58:38 -6.89 -4.37 -533.942360 2 1 iter: 22 11:59:39 -7.10 -4.32 -533.942286 2 1 iter: 23 12:00:41 -7.29 -4.55 -533.942291 2 1 iter: 24 12:01:43 -7.23 -4.31 -533.942165 2 1 iter: 25 12:02:44 -7.24 -4.51 -533.942648 2 1 iter: 26 12:03:45 -7.45 -4.58 -533.942361 2 1 Converged after 26 iterations. Dipole moment: (-57.763846, -54.940723, -0.306880) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.324056 Potential: -586.938177 External: +0.000000 XC: -393.720604 Entropy (-ST): -1.774952 Local: +24.279839 -------------------------- Free energy: -534.829837 Extrapolated: -533.942361 Dipole-layer corrected work functions: 5.686020, 6.617067 eV Fermi level: -6.15154 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27469 0.51605 0 337 -6.19298 0.40142 0 338 -6.11191 0.26813 0 339 -6.08831 0.23132 1 336 -6.23045 0.45842 1 337 -6.17435 0.37119 1 338 -6.15112 0.33263 1 339 -6.10262 0.25338 Gap: 0.023 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 0.01341 -0.34655 1 O 0.00017 0.02179 0.49203 2 O -0.45966 -0.00007 -0.66294 3 O 0.45948 -0.00007 -0.66293 4 O -0.00066 0.08789 -0.06741 5 O 0.00529 -0.05550 0.21360 6 O -0.02089 -0.00142 -0.00125 7 O 0.02165 -0.00098 0.00063 8 O -0.00727 -0.01058 0.01699 9 O -0.00209 -0.02540 0.08065 10 O -0.00041 0.00017 -0.00466 11 O -0.00325 0.00096 -0.00710 12 O -0.00341 0.00555 0.02334 13 O -0.00174 -0.00036 0.02192 14 O 0.00015 -0.01415 -0.34698 15 O -0.00021 -0.02106 0.49186 16 O -0.45840 -0.00111 -0.66509 17 O 0.45838 -0.00111 -0.66514 18 O -0.00395 -0.08704 -0.06532 19 O 0.00513 0.04984 0.21380 20 O -0.03111 0.00889 -0.03537 21 O 0.03095 0.00852 -0.03471 22 O -0.00380 0.00670 0.01597 23 O -0.00242 0.02904 0.08495 24 O -0.01483 -0.01057 0.00480 25 O 0.00974 -0.00974 0.00205 26 O -0.00312 0.00229 0.02698 27 O -0.08011 0.09681 0.07224 28 O 0.05547 0.08581 0.04162 29 O 0.00032 -0.00078 -0.39508 30 O 0.00035 0.00000 0.49217 31 O -0.45839 0.00118 -0.66511 32 O 0.45841 0.00118 -0.66516 33 O -0.00052 -0.00095 -0.02138 34 O 0.00463 -0.00311 0.49349 35 O -0.03026 -0.01107 -0.03673 36 O 0.02991 -0.01111 -0.03669 37 O 0.00214 0.00175 0.02227 38 O 0.00050 0.00288 -0.94078 39 O -0.01399 0.00858 0.00103 40 O 0.00896 0.00815 -0.00167 41 O -0.00113 -0.00658 -0.01582 42 O -0.10091 -0.10237 0.11535 43 O 0.06955 -0.09587 0.06386 44 O 0.00000 0.00344 1.41472 45 O 0.00002 -0.00270 1.41421 46 O -0.00009 0.00044 1.40642 47 Ru 0.00019 -0.00410 1.64194 48 Ru 0.00034 0.00029 -2.37121 49 Ru -0.00060 -0.07914 0.30951 50 Ru -0.00236 0.00140 -0.43504 51 Ru -0.00237 0.01094 0.02806 52 Ru -0.00247 0.00124 0.02819 53 Ru -0.00282 0.03289 0.13340 54 Ru -0.00195 -0.00310 0.00398 55 Ru 0.00018 0.00407 1.64241 56 Ru 0.00004 0.01837 -2.36384 57 Ru 0.00075 0.07054 0.31245 58 Ru -0.00149 0.10852 -0.31991 59 Ru -0.00160 -0.01138 0.02880 60 Ru -0.00253 -0.12152 -0.21241 61 Ru -0.00087 -0.02424 0.13281 62 Ru 0.00009 -0.00014 1.67381 63 Ru -0.00010 -0.01890 -2.36474 64 Ru -0.00110 -0.00061 0.46262 65 Ru -0.00134 -0.10811 -0.32068 66 Ru -0.00185 -0.00005 0.01956 67 Ru -0.00271 0.12287 -0.21583 68 Ru -0.00287 -0.00235 0.04102 69 O -0.02696 -0.06186 0.15582 70 O -0.02576 0.05336 0.16074 71 O 0.00225 0.00326 0.04734 72 Ti 0.00282 -0.00072 0.07144 73 Ti 0.00151 -0.02856 0.07397 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O RuO 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 3.197596 -0.013015 20.175503 ( 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 -0.008870 0.076225 23.310515 ( 0.0000, 0.0000, 0.0000) 9 O 3.200054 0.007757 22.716164 ( 0.0000, 0.0000, 0.0000) 10 O 1.255649 1.553317 21.374475 ( 0.0000, 0.0000, 0.0000) 11 O 5.139607 1.553190 21.370786 ( 0.0000, 0.0000, 0.0000) 12 O -0.001413 0.024286 25.802494 ( 0.0000, 0.0000, 0.0000) 13 O 4.419888 1.551828 24.666376 ( 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 3.197972 3.118160 20.176121 ( 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 -0.008737 3.026450 23.311916 ( 0.0000, 0.0000, 0.0000) 23 O 3.200240 3.095341 22.714018 ( 0.0000, 0.0000, 0.0000) 24 O 1.239530 4.668622 21.430882 ( 0.0000, 0.0000, 0.0000) 25 O 5.155906 4.669649 21.428803 ( 0.0000, 0.0000, 0.0000) 26 O -0.000285 3.078268 25.803530 ( 0.0000, 0.0000, 0.0000) 27 O 4.412121 4.653882 24.655585 ( 0.0000, 0.0000, 0.0000) 28 O 1.976337 4.653274 24.650701 ( 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 3.197310 6.216486 20.185218 ( 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 -0.002643 6.216781 23.417817 ( 0.0000, 0.0000, 0.0000) 38 O 3.197897 6.216255 22.673598 ( 0.0000, 0.0000, 0.0000) 39 O 1.239838 7.763427 21.430643 ( 0.0000, 0.0000, 0.0000) 40 O 5.155634 7.762688 21.428550 ( 0.0000, 0.0000, 0.0000) 41 O -0.002747 6.212036 25.961718 ( 0.0000, 0.0000, 0.0000) 42 O 4.410742 7.774160 24.662416 ( 0.0000, 0.0000, 0.0000) 43 O 1.976864 7.776056 24.656358 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000457 0.005656 21.416924 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198238 1.551899 21.447067 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193681 0.001090 24.883575 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005097 1.549861 24.640808 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000538 3.100817 21.417072 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198337 4.635930 21.451075 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193686 3.101734 24.879887 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000173 6.216521 21.443370 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198281 7.795846 21.451606 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194746 6.214679 24.486710 ( 0.0000, 0.0000, 0.0000) 69 O 3.191031 3.110570 26.570742 ( 0.0000, 0.0000, 0.0000) 70 O 3.191348 -0.001708 26.574544 ( 0.0000, 0.0000, 0.0000) 71 O 1.966889 1.549737 24.651289 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002915 7.710953 24.870999 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002663 4.709462 24.870089 ( 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 12:06:13 -1.92 +inf -534.138984 2 1 iter: 2 12:07:14 -2.07 -2.45 -552.513793 3 1 iter: 3 12:08:14 -2.34 -1.50 -534.178302 4 1 iter: 4 12:09:09 -3.02 -2.56 -534.000864 3 1 iter: 5 12:10:10 -3.50 -2.92 -533.987631 3 1 iter: 6 12:11:11 -3.92 -3.15 -533.978490 3 1 iter: 7 12:12:12 -4.58 -3.31 -533.981424 3 1 iter: 8 12:13:14 -4.62 -3.37 -533.977005 3 1 iter: 9 12:14:15 -4.71 -3.52 -533.976864 2 1 iter: 10 12:15:17 -5.15 -3.50 -533.977921 2 1 iter: 11 12:16:18 -5.35 -3.51 -533.978843 2 1 iter: 12 12:17:19 -5.47 -3.68 -533.975678 3 1 iter: 13 12:18:20 -5.34 -3.69 -533.978106 3 1 iter: 14 12:19:22 -5.91 -3.90 -533.977525 2 1 iter: 15 12:20:24 -6.22 -3.96 -533.977455 2 1 iter: 16 12:21:25 -6.65 -4.15 -533.977628 2 1 iter: 17 12:22:26 -6.47 -4.01 -533.977368 2 1 iter: 18 12:23:28 -6.27 -4.22 -533.976853 2 1 iter: 19 12:24:29 -7.09 -4.49 -533.977284 2 1 iter: 20 12:25:30 -6.91 -4.45 -533.976976 2 1 iter: 21 12:26:31 -6.96 -4.49 -533.977086 2 1 iter: 22 12:27:32 -7.01 -4.78 -533.977226 2 1 iter: 23 12:28:34 -7.64 -4.43 -533.977050 2 1 Converged after 23 iterations. Dipole moment: (-57.693837, -55.411525, -0.310748) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.594523 Potential: -588.076296 External: +0.000000 XC: -393.884974 Entropy (-ST): -1.775392 Local: +24.277393 -------------------------- Free energy: -534.864746 Extrapolated: -533.977050 Dipole-layer corrected work functions: 5.686626, 6.629407 eV Fermi level: -6.15802 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27591 0.50983 0 337 -6.18984 0.38592 0 338 -6.12025 0.27113 0 339 -6.09661 0.23409 1 336 -6.23216 0.45153 1 337 -6.18595 0.37959 1 338 -6.15759 0.33262 1 339 -6.10850 0.25245 Gap: 0.028 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00009 0.01389 -0.34492 1 O 0.00017 0.01733 0.49736 2 O -0.45962 -0.00007 -0.66421 3 O 0.45947 -0.00007 -0.66419 4 O -0.00120 0.13456 -0.11592 5 O 0.00533 -0.05690 0.21791 6 O -0.01714 -0.00128 -0.00510 7 O 0.01786 -0.00098 -0.00348 8 O -0.00750 -0.01626 0.03026 9 O -0.00354 -0.03565 0.08729 10 O -0.00267 -0.00004 0.00429 11 O -0.00188 0.00073 0.00177 12 O -0.00429 -0.01831 0.01386 13 O -0.01963 -0.00092 0.03627 14 O 0.00013 -0.01458 -0.34545 15 O -0.00010 -0.01664 0.49735 16 O -0.45850 -0.00125 -0.66613 17 O 0.45849 -0.00126 -0.66617 18 O -0.00311 -0.12945 -0.11543 19 O 0.00516 0.05126 0.21809 20 O -0.03163 0.00976 -0.03329 21 O 0.03138 0.00952 -0.03285 22 O -0.00429 0.01283 0.02685 23 O -0.00207 0.03959 0.08681 24 O -0.01938 -0.01675 -0.01505 25 O 0.01356 -0.01535 -0.01870 26 O -0.00407 0.02151 0.02137 27 O -0.10105 0.11876 0.05089 28 O 0.07638 0.09889 0.01783 29 O 0.00033 -0.00092 -0.39511 30 O 0.00031 0.00001 0.48174 31 O -0.45850 0.00133 -0.66614 32 O 0.45853 0.00132 -0.66618 33 O -0.00100 -0.00146 -0.07176 34 O 0.00443 -0.00343 0.49334 35 O -0.03075 -0.01204 -0.03479 36 O 0.03038 -0.01209 -0.03475 37 O 0.00019 0.00342 0.02784 38 O 0.00204 0.00129 -0.83372 39 O -0.01790 0.01406 -0.01950 40 O 0.01214 0.01301 -0.02270 41 O 0.00020 -0.00427 -0.00268 42 O -0.07043 -0.10551 0.02909 43 O 0.10381 -0.11338 0.04469 44 O 0.00003 0.00341 1.41113 45 O 0.00002 -0.00264 1.41063 46 O -0.00009 0.00042 1.40340 47 Ru 0.00018 -0.00429 1.64120 48 Ru 0.00025 0.00025 -2.38000 49 Ru -0.00055 -0.06343 0.28715 50 Ru -0.00226 0.00148 -0.43438 51 Ru -0.00229 0.01583 0.02692 52 Ru -0.00300 0.00066 0.04474 53 Ru -0.00821 -0.03539 0.10659 54 Ru 0.00083 -0.00248 -0.01394 55 Ru 0.00018 0.00425 1.64177 56 Ru 0.00002 0.01892 -2.36484 57 Ru 0.00028 0.05491 0.29058 58 Ru -0.00133 0.10576 -0.32122 59 Ru -0.00163 -0.01636 0.02690 60 Ru -0.00345 -0.10891 -0.22165 61 Ru -0.00448 0.04203 0.09556 62 Ru 0.00009 -0.00014 1.67356 63 Ru -0.00012 -0.01942 -2.36564 64 Ru -0.00097 -0.00051 0.44902 65 Ru -0.00124 -0.10533 -0.32214 66 Ru -0.00178 -0.00026 0.06122 67 Ru -0.00320 0.11108 -0.22269 68 Ru -0.01534 -0.00664 0.43618 69 O -0.02376 -0.06054 0.16978 70 O -0.00746 0.05680 0.15820 71 O 0.02059 0.00509 0.06702 72 Ti 0.00183 -0.01306 0.07534 73 Ti 0.00174 -0.02030 0.08422 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197556 -0.009373 20.172628 ( 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 -0.009396 0.075515 23.311621 ( 0.0000, 0.0000, 0.0000) 9 O 3.199883 0.006431 22.719691 ( 0.0000, 0.0000, 0.0000) 10 O 1.255992 1.553332 21.374295 ( 0.0000, 0.0000, 0.0000) 11 O 5.139057 1.553237 21.370429 ( 0.0000, 0.0000, 0.0000) 12 O -0.001607 0.024824 25.804337 ( 0.0000, 0.0000, 0.0000) 13 O 4.419828 1.551856 24.667960 ( 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 3.197711 3.114642 20.173325 ( 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 -0.009022 3.026856 23.313123 ( 0.0000, 0.0000, 0.0000) 23 O 3.200066 3.096936 22.717792 ( 0.0000, 0.0000, 0.0000) 24 O 1.238682 4.667619 21.431339 ( 0.0000, 0.0000, 0.0000) 25 O 5.156471 4.668674 21.429062 ( 0.0000, 0.0000, 0.0000) 26 O -0.000484 3.078115 25.805621 ( 0.0000, 0.0000, 0.0000) 27 O 4.407650 4.659036 24.664829 ( 0.0000, 0.0000, 0.0000) 28 O 1.980194 4.657748 24.659208 ( 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 6.216473 20.183610 ( 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 -0.002560 6.216979 23.418696 ( 0.0000, 0.0000, 0.0000) 38 O 3.197917 6.216449 22.633598 ( 0.0000, 0.0000, 0.0000) 39 O 1.238986 7.764317 21.430867 ( 0.0000, 0.0000, 0.0000) 40 O 5.156160 7.763548 21.428572 ( 0.0000, 0.0000, 0.0000) 41 O -0.002835 6.211525 25.961730 ( 0.0000, 0.0000, 0.0000) 42 O 4.406906 7.769442 24.671757 ( 0.0000, 0.0000, 0.0000) 43 O 1.981222 7.771355 24.665331 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000612 0.006303 21.417964 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198116 1.552004 21.448577 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193473 0.002315 24.891700 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005204 1.549686 24.641181 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000646 3.100172 21.418148 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198184 4.628626 21.441845 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193530 3.100891 24.888104 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000053 6.216525 21.443815 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198110 7.803158 21.442145 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194664 6.214768 24.452464 ( 0.0000, 0.0000, 0.0000) 69 O 3.189936 3.107180 26.580095 ( 0.0000, 0.0000, 0.0000) 70 O 3.190436 0.001167 26.583431 ( 0.0000, 0.0000, 0.0000) 71 O 1.966798 1.549991 24.654496 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002839 7.711265 24.874592 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002698 4.707450 24.873834 ( 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 12:30:52 -1.89 +inf -533.999170 3 1 iter: 2 12:31:53 -2.74 -3.00 -534.059287 3 1 iter: 3 12:32:54 -3.38 -2.81 -534.046983 3 1 iter: 4 12:33:56 -3.90 -2.70 -534.035791 3 1 iter: 5 12:34:57 -4.33 -2.81 -534.002751 3 1 iter: 6 12:35:56 -4.58 -3.40 -534.000517 3 1 iter: 7 12:36:50 -4.65 -3.27 -533.998679 2 1 iter: 8 12:37:51 -4.78 -3.58 -533.999964 2 1 iter: 9 12:38:52 -5.17 -3.55 -533.998927 2 1 iter: 10 12:39:53 -5.07 -3.72 -534.000908 3 1 iter: 11 12:40:55 -5.25 -3.69 -534.002314 3 1 iter: 12 12:41:56 -5.68 -3.58 -533.999043 3 1 iter: 13 12:42:57 -5.87 -3.60 -534.000656 3 1 iter: 14 12:43:58 -6.35 -3.96 -534.000335 2 1 iter: 15 12:45:00 -6.30 -4.08 -534.000418 2 1 iter: 16 12:46:01 -6.60 -4.03 -534.000293 2 1 iter: 17 12:47:02 -6.86 -4.31 -534.000340 2 1 iter: 18 12:48:04 -6.69 -4.30 -533.999911 2 1 iter: 19 12:49:05 -6.63 -4.56 -534.000843 2 1 iter: 20 12:50:06 -6.75 -4.21 -534.000041 2 1 iter: 21 12:51:07 -7.19 -4.62 -534.000099 2 1 iter: 22 12:52:08 -7.38 -4.79 -534.000036 2 1 iter: 23 12:53:09 -7.43 -4.62 -533.999987 2 1 Converged after 23 iterations. Dipole moment: (-57.605935, -55.937007, -0.314866) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.918804 Potential: -588.414714 External: +0.000000 XC: -393.884212 Entropy (-ST): -1.777462 Local: +24.268866 -------------------------- Free energy: -534.888718 Extrapolated: -533.999987 Dipole-layer corrected work functions: 5.686382, 6.641657 eV Fermi level: -6.16402 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27649 0.50323 0 337 -6.18543 0.36888 0 338 -6.12929 0.27603 0 339 -6.10495 0.23764 1 336 -6.23098 0.44094 1 337 -6.19641 0.38685 1 338 -6.16400 0.33330 1 339 -6.11440 0.25229 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.01411 -0.34370 1 O 0.00015 0.01230 0.50208 2 O -0.45951 -0.00008 -0.66368 3 O 0.45939 -0.00007 -0.66366 4 O -0.00201 0.17157 -0.15068 5 O 0.00542 -0.05591 0.22389 6 O -0.01139 -0.00108 -0.01272 7 O 0.01205 -0.00096 -0.01144 8 O -0.00612 -0.02400 0.04006 9 O -0.00632 -0.03454 0.07498 10 O -0.00380 -0.00028 0.01797 11 O -0.00171 0.00049 0.01522 12 O -0.00384 -0.04884 -0.00162 13 O -0.03326 0.00052 0.04195 14 O 0.00009 -0.01477 -0.34436 15 O 0.00005 -0.01159 0.50214 16 O -0.45865 -0.00176 -0.66544 17 O 0.45866 -0.00178 -0.66546 18 O -0.00244 -0.16393 -0.15375 19 O 0.00513 0.05022 0.22392 20 O -0.03185 0.00985 -0.03049 21 O 0.03152 0.00977 -0.03036 22 O -0.00491 0.02212 0.03559 23 O -0.00334 0.04608 0.08002 24 O -0.02142 -0.02544 -0.03505 25 O 0.01562 -0.02368 -0.03959 26 O -0.00524 0.04157 0.01228 27 O -0.02505 0.09082 -0.04461 28 O 0.07289 0.09981 -0.01682 29 O 0.00033 -0.00108 -0.39451 30 O 0.00027 0.00002 0.46835 31 O -0.45866 0.00184 -0.66544 32 O 0.45868 0.00185 -0.66548 33 O -0.00205 -0.00215 -0.14099 34 O 0.00424 -0.00395 0.49430 35 O -0.03096 -0.01225 -0.03206 36 O 0.03056 -0.01226 -0.03205 37 O -0.00084 0.00330 0.03670 38 O 0.00020 -0.00212 -0.43775 39 O -0.01943 0.02254 -0.03968 40 O 0.01424 0.02052 -0.04410 41 O 0.00194 -0.00410 0.02094 42 O -0.01176 -0.06067 -0.06841 43 O 0.05579 -0.08452 -0.04358 44 O 0.00004 0.00390 1.41241 45 O 0.00003 -0.00310 1.41193 46 O -0.00011 0.00036 1.40674 47 Ru 0.00018 -0.00415 1.64296 48 Ru 0.00016 0.00019 -2.38829 49 Ru -0.00046 -0.04003 0.25025 50 Ru -0.00214 0.00161 -0.43112 51 Ru -0.00314 0.01710 0.02519 52 Ru -0.00294 -0.00013 0.05974 53 Ru -0.00176 -0.08126 0.09229 54 Ru 0.00031 -0.00525 -0.02175 55 Ru 0.00018 0.00412 1.64365 56 Ru -0.00003 0.01920 -2.36419 57 Ru -0.00022 0.03188 0.25417 58 Ru -0.00115 0.10502 -0.32054 59 Ru -0.00229 -0.01793 0.02307 60 Ru -0.00382 -0.07053 -0.19949 61 Ru -0.00482 0.08407 0.09278 62 Ru 0.00009 -0.00015 1.67571 63 Ru -0.00010 -0.01967 -2.36485 64 Ru -0.00081 -0.00050 0.42774 65 Ru -0.00112 -0.10454 -0.32170 66 Ru -0.00254 -0.00038 0.09106 67 Ru -0.00263 0.07492 -0.19829 68 Ru -0.01139 -0.00289 0.56179 69 O 0.01877 -0.04856 0.08207 70 O 0.02730 0.04713 0.07426 71 O 0.02991 0.00729 0.08469 72 Ti 0.00001 -0.01014 0.05396 73 Ti 0.00017 -0.02345 0.07105 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197505 -0.005138 20.168944 ( 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 -0.009702 0.074812 23.312743 ( 0.0000, 0.0000, 0.0000) 9 O 3.199703 0.005356 22.722165 ( 0.0000, 0.0000, 0.0000) 10 O 1.256080 1.553333 21.374565 ( 0.0000, 0.0000, 0.0000) 11 O 5.138795 1.553262 21.370583 ( 0.0000, 0.0000, 0.0000) 12 O -0.001745 0.024124 25.805015 ( 0.0000, 0.0000, 0.0000) 13 O 4.419224 1.551884 24.669291 ( 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 3.197569 3.110592 20.169606 ( 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 -0.009218 3.027407 23.314223 ( 0.0000, 0.0000, 0.0000) 23 O 3.199937 3.098336 22.720474 ( 0.0000, 0.0000, 0.0000) 24 O 1.237995 4.666760 21.430884 ( 0.0000, 0.0000, 0.0000) 25 O 5.156955 4.667853 21.428451 ( 0.0000, 0.0000, 0.0000) 26 O -0.000653 3.078810 25.806644 ( 0.0000, 0.0000, 0.0000) 27 O 4.405776 4.662371 24.667714 ( 0.0000, 0.0000, 0.0000) 28 O 1.982879 4.661097 24.662488 ( 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 3.197220 6.216434 20.180417 ( 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 -0.002543 6.217113 23.419629 ( 0.0000, 0.0000, 0.0000) 38 O 3.197917 6.216489 22.612556 ( 0.0000, 0.0000, 0.0000) 39 O 1.238328 7.765085 21.430244 ( 0.0000, 0.0000, 0.0000) 40 O 5.156606 7.764269 21.427793 ( 0.0000, 0.0000, 0.0000) 41 O -0.002831 6.211252 25.962313 ( 0.0000, 0.0000, 0.0000) 42 O 4.405386 7.766838 24.674346 ( 0.0000, 0.0000, 0.0000) 43 O 1.983635 7.768317 24.668125 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000728 0.006841 21.418752 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198021 1.552043 21.450246 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193391 0.001104 24.896262 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005245 1.549523 24.640967 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000729 3.099623 21.418907 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198061 4.624628 21.435345 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193394 3.102284 24.892762 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000040 6.216520 21.445552 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198002 7.807229 21.435573 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194487 6.214773 24.446532 ( 0.0000, 0.0000, 0.0000) 69 O 3.189975 3.105134 26.584808 ( 0.0000, 0.0000, 0.0000) 70 O 3.190638 0.002993 26.587852 ( 0.0000, 0.0000, 0.0000) 71 O 1.967263 1.550219 24.657210 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002815 7.711329 24.876696 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002719 4.706174 24.876307 ( 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 12:55:27 -2.60 +inf -534.066978 3 1 iter: 2 12:56:28 -2.64 -2.74 -540.097893 3 1 iter: 3 12:57:29 -2.99 -1.69 -534.126919 4 1 iter: 4 12:58:30 -3.38 -2.56 -534.013665 2 1 iter: 5 12:59:31 -3.95 -3.33 -534.010006 2 1 iter: 6 13:00:32 -4.56 -3.56 -534.010040 3 1 iter: 7 13:01:33 -4.71 -3.47 -534.008865 3 1 iter: 8 13:02:34 -5.00 -3.68 -534.015727 3 1 iter: 9 13:03:35 -5.50 -3.43 -534.009416 3 1 iter: 10 13:04:36 -5.60 -3.66 -534.011654 2 1 iter: 11 13:05:35 -5.66 -3.66 -534.011346 2 1 iter: 12 13:06:30 -5.41 -3.46 -534.010549 3 1 iter: 13 13:07:30 -5.58 -3.99 -534.010315 2 1 iter: 14 13:08:31 -6.08 -3.95 -534.010669 2 1 iter: 15 13:09:32 -6.49 -4.32 -534.010483 2 1 iter: 16 13:10:33 -6.69 -4.34 -534.010993 2 1 iter: 17 13:11:35 -7.09 -4.19 -534.010608 2 1 iter: 18 13:12:36 -7.04 -4.29 -534.010744 2 1 iter: 19 13:13:37 -7.35 -4.29 -534.010608 2 1 iter: 20 13:14:38 -7.30 -4.42 -534.010828 2 1 iter: 21 13:15:39 -7.22 -4.46 -534.010648 2 1 iter: 22 13:16:40 -7.31 -4.64 -534.010731 2 1 iter: 23 13:17:41 -7.46 -4.90 -534.010651 2 1 Converged after 23 iterations. Dipole moment: (-57.546932, -56.212299, -0.315916) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.374778 Potential: -587.986303 External: +0.000000 XC: -393.774768 Entropy (-ST): -1.779384 Local: +24.265334 -------------------------- Free energy: -534.900343 Extrapolated: -534.010651 Dipole-layer corrected work functions: 5.686258, 6.644720 eV Fermi level: -6.16549 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27580 0.50056 0 337 -6.18348 0.36324 0 338 -6.13274 0.27924 0 339 -6.10758 0.23943 1 336 -6.22968 0.43679 1 337 -6.19885 0.38843 1 338 -6.16591 0.33404 1 339 -6.11667 0.25354 No gap Forces in eV/Ang: 0 O 0.00004 0.01381 -0.34375 1 O 0.00015 0.00919 0.50071 2 O -0.45873 -0.00009 -0.66462 3 O 0.45865 -0.00007 -0.66460 4 O -0.00238 0.16259 -0.13161 5 O 0.00544 -0.05264 0.22796 6 O -0.00542 -0.00097 -0.02244 7 O 0.00603 -0.00092 -0.02137 8 O -0.00518 -0.02375 0.03740 9 O -0.00768 -0.02349 0.04242 10 O -0.00040 -0.00025 0.02797 11 O -0.00546 0.00064 0.02534 12 O -0.00329 -0.04983 0.00002 13 O -0.02988 0.00091 0.03869 14 O 0.00006 -0.01449 -0.34449 15 O 0.00011 -0.00847 0.50067 16 O -0.45803 -0.00193 -0.66616 17 O 0.45805 -0.00195 -0.66617 18 O -0.00257 -0.15578 -0.13812 19 O 0.00515 0.04686 0.22762 20 O -0.03053 0.00881 -0.03082 21 O 0.03015 0.00878 -0.03090 22 O -0.00486 0.02377 0.03569 23 O -0.00608 0.04162 0.05422 24 O -0.01331 -0.02962 -0.04089 25 O 0.00817 -0.02800 -0.04662 26 O -0.00501 0.03484 0.01443 27 O 0.00912 0.04523 -0.05142 28 O 0.02123 0.06289 -0.02870 29 O 0.00031 -0.00117 -0.39383 30 O 0.00027 0.00001 0.45824 31 O -0.45803 0.00202 -0.66616 32 O 0.45806 0.00202 -0.66619 33 O -0.00356 -0.00263 -0.15793 34 O 0.00415 -0.00437 0.50079 35 O -0.02969 -0.01123 -0.03226 36 O 0.02926 -0.01121 -0.03236 37 O 0.00011 0.00237 0.03240 38 O -0.00172 -0.00307 0.01669 39 O -0.01171 0.02646 -0.04548 40 O 0.00735 0.02430 -0.05094 41 O 0.00219 -0.00639 0.03567 42 O 0.00235 -0.03066 -0.07016 43 O 0.00121 -0.04071 -0.06147 44 O 0.00005 0.00393 1.41398 45 O 0.00004 -0.00316 1.41353 46 O -0.00011 0.00034 1.40860 47 Ru 0.00017 -0.00457 1.64098 48 Ru 0.00010 0.00016 -2.39438 49 Ru -0.00048 -0.02108 0.21726 50 Ru -0.00198 0.00162 -0.42604 51 Ru -0.00357 0.01325 0.02317 52 Ru -0.00264 0.00144 0.05665 53 Ru 0.00511 -0.06546 0.06546 54 Ru -0.00220 -0.00703 -0.00874 55 Ru 0.00018 0.00453 1.64176 56 Ru -0.00007 0.02020 -2.36621 57 Ru -0.00046 0.01342 0.22129 58 Ru -0.00101 0.10819 -0.31712 59 Ru -0.00314 -0.01431 0.01989 60 Ru -0.00316 -0.02425 -0.14615 61 Ru 0.00385 0.06843 0.06924 62 Ru 0.00008 -0.00016 1.67372 63 Ru -0.00012 -0.02064 -2.36686 64 Ru -0.00080 -0.00051 0.40170 65 Ru -0.00100 -0.10756 -0.31835 66 Ru -0.00278 -0.00049 0.08473 67 Ru -0.00221 0.02876 -0.14579 68 Ru 0.00533 0.00527 0.28760 69 O 0.02711 -0.03681 0.05976 70 O 0.02571 0.03761 0.07457 71 O 0.02340 0.01058 0.09334 72 Ti -0.00043 -0.00454 0.03636 73 Ti 0.00018 -0.02714 0.05706 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197436 -0.000133 20.164722 ( 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 -0.009904 0.074059 23.313941 ( 0.0000, 0.0000, 0.0000) 9 O 3.199476 0.004482 22.723838 ( 0.0000, 0.0000, 0.0000) 10 O 1.256083 1.553326 21.375295 ( 0.0000, 0.0000, 0.0000) 11 O 5.138608 1.553282 21.371222 ( 0.0000, 0.0000, 0.0000) 12 O -0.001861 0.022701 25.805179 ( 0.0000, 0.0000, 0.0000) 13 O 4.418325 1.551910 24.670577 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197474 3.105802 20.165223 ( 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 -0.009383 3.028117 23.315372 ( 0.0000, 0.0000, 0.0000) 23 O 3.199765 3.099713 22.722466 ( 0.0000, 0.0000, 0.0000) 24 O 1.237483 4.665834 21.429762 ( 0.0000, 0.0000, 0.0000) 25 O 5.157291 4.666976 21.427153 ( 0.0000, 0.0000, 0.0000) 26 O -0.000816 3.079881 25.807240 ( 0.0000, 0.0000, 0.0000) 27 O 4.405398 4.664376 24.667266 ( 0.0000, 0.0000, 0.0000) 28 O 1.984150 4.663510 24.662622 ( 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 3.197124 6.216363 20.175781 ( 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 -0.002538 6.217207 23.420634 ( 0.0000, 0.0000, 0.0000) 38 O 3.197879 6.216434 22.606681 ( 0.0000, 0.0000, 0.0000) 39 O 1.237864 7.765912 21.428970 ( 0.0000, 0.0000, 0.0000) 40 O 5.156910 7.765033 21.426351 ( 0.0000, 0.0000, 0.0000) 41 O -0.002774 6.211040 25.963413 ( 0.0000, 0.0000, 0.0000) 42 O 4.404956 7.765393 24.673386 ( 0.0000, 0.0000, 0.0000) 43 O 1.984401 7.766497 24.667396 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000842 0.007308 21.419512 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197934 1.552086 21.452111 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193475 -0.001092 24.898823 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005299 1.549321 24.640657 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000825 3.099130 21.419581 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197952 4.622889 21.430247 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193441 3.104597 24.895407 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000130 6.216507 21.448114 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197920 7.809088 21.430464 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194536 6.214869 24.453058 ( 0.0000, 0.0000, 0.0000) 69 O 3.190596 3.103742 26.587551 ( 0.0000, 0.0000, 0.0000) 70 O 3.191296 0.004356 26.590846 ( 0.0000, 0.0000, 0.0000) 71 O 1.967980 1.550526 24.660136 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002815 7.711275 24.878058 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002717 4.705159 24.878261 ( 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 13:19:59 -2.88 +inf -534.147150 3 1 iter: 2 13:21:00 -2.28 -2.50 -548.635053 3 1 iter: 3 13:22:02 -2.47 -1.55 -534.187506 4 1 iter: 4 13:23:03 -3.09 -2.59 -534.044782 3 1 iter: 5 13:24:04 -3.63 -2.89 -534.024092 3 1 iter: 6 13:25:06 -4.04 -3.31 -534.018012 3 1 iter: 7 13:26:07 -4.68 -3.66 -534.018935 2 1 iter: 8 13:27:08 -4.89 -3.58 -534.017480 2 1 iter: 9 13:28:10 -5.19 -3.85 -534.017279 2 1 iter: 10 13:29:11 -5.63 -3.91 -534.017759 2 1 iter: 11 13:30:12 -5.57 -3.89 -534.016879 2 1 iter: 12 13:31:13 -5.58 -3.94 -534.018852 3 1 iter: 13 13:32:15 -5.80 -3.38 -534.017085 2 1 iter: 14 13:33:16 -6.11 -4.19 -534.016822 2 1 iter: 15 13:34:16 -6.66 -4.34 -534.017025 2 1 iter: 16 13:35:11 -6.97 -4.49 -534.016918 2 1 iter: 17 13:36:10 -7.16 -4.39 -534.017045 2 1 iter: 18 13:37:12 -7.21 -4.58 -534.016901 2 1 iter: 19 13:38:13 -7.44 -4.55 -534.017150 2 1 Converged after 19 iterations. Dipole moment: (-57.498192, -56.413703, -0.315666) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.462416 Potential: -587.232243 External: +0.000000 XC: -393.623298 Entropy (-ST): -1.781078 Local: +24.266513 -------------------------- Free energy: -534.907689 Extrapolated: -534.017150 Dipole-layer corrected work functions: 5.686075, 6.643778 eV Fermi level: -6.16493 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27511 0.50040 0 337 -6.18423 0.36540 0 338 -6.13301 0.28058 0 339 -6.10761 0.24034 1 336 -6.22998 0.43809 1 337 -6.19810 0.38812 1 338 -6.16528 0.33392 1 339 -6.11750 0.25575 No gap Forces in eV/Ang: 0 O 0.00003 0.01363 -0.34344 1 O 0.00018 0.00863 0.49701 2 O -0.45870 -0.00008 -0.66442 3 O 0.45864 -0.00006 -0.66439 4 O -0.00192 0.10400 -0.05636 5 O 0.00533 -0.04743 0.23144 6 O 0.00124 -0.00091 -0.03481 7 O -0.00067 -0.00090 -0.03395 8 O -0.00449 -0.01774 0.02885 9 O -0.00807 -0.01090 0.00107 10 O 0.00171 0.00004 0.03766 11 O -0.00736 0.00112 0.03507 12 O -0.00339 -0.03704 0.00838 13 O -0.01294 0.00082 0.03338 14 O 0.00003 -0.01437 -0.34426 15 O 0.00015 -0.00796 0.49679 16 O -0.45809 -0.00221 -0.66592 17 O 0.45812 -0.00223 -0.66592 18 O -0.00197 -0.09252 -0.05607 19 O 0.00509 0.04155 0.23053 20 O -0.02918 0.00642 -0.03147 21 O 0.02876 0.00637 -0.03178 22 O -0.00468 0.01916 0.03147 23 O -0.00784 0.02950 0.01259 24 O 0.00268 -0.02804 -0.03655 25 O -0.00675 -0.02628 -0.04347 26 O -0.00484 0.01503 0.02053 27 O 0.02945 0.00241 -0.02893 28 O -0.01707 0.01591 -0.01067 29 O 0.00029 -0.00121 -0.39189 30 O 0.00032 -0.00000 0.45160 31 O -0.45809 0.00229 -0.66592 32 O 0.45813 0.00229 -0.66593 33 O -0.00583 -0.00335 -0.13200 34 O 0.00408 -0.00480 0.51160 35 O -0.02853 -0.00880 -0.03250 36 O 0.02807 -0.00874 -0.03282 37 O 0.00067 0.00070 0.02190 38 O -0.00207 -0.00256 0.21354 39 O 0.00373 0.02423 -0.04084 40 O -0.00686 0.02251 -0.04707 41 O 0.00055 -0.00831 0.04086 42 O 0.02244 -0.00022 -0.04542 43 O -0.02499 -0.00050 -0.03630 44 O 0.00006 0.00470 1.41534 45 O 0.00005 -0.00397 1.41490 46 O -0.00010 0.00032 1.40916 47 Ru 0.00017 -0.00441 1.64293 48 Ru 0.00005 0.00015 -2.39891 49 Ru -0.00055 -0.00550 0.18384 50 Ru -0.00183 0.00153 -0.42073 51 Ru -0.00325 0.00898 0.01861 52 Ru -0.00285 0.00525 0.04444 53 Ru 0.00283 -0.01345 0.06724 54 Ru -0.00250 -0.00656 0.00724 55 Ru 0.00017 0.00438 1.64377 56 Ru -0.00011 0.02146 -2.36837 57 Ru -0.00055 -0.00152 0.18717 58 Ru -0.00090 0.11222 -0.31248 59 Ru -0.00332 -0.01013 0.01627 60 Ru -0.00283 0.00087 -0.07474 61 Ru 0.00670 0.01982 0.05525 62 Ru 0.00008 -0.00016 1.67521 63 Ru -0.00017 -0.02187 -2.36902 64 Ru -0.00093 -0.00053 0.36558 65 Ru -0.00087 -0.11136 -0.31366 66 Ru -0.00224 -0.00105 0.04972 67 Ru -0.00265 0.00063 -0.07567 68 Ru 0.01352 0.01027 -0.01615 69 O 0.02510 -0.02502 0.05268 70 O 0.01832 0.02708 0.05763 71 O 0.00959 0.01168 0.09237 72 Ti 0.00059 0.00130 0.02323 73 Ti 0.00224 -0.03216 0.04239 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197365 0.004343 20.161579 ( 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 -0.010090 0.073350 23.315098 ( 0.0000, 0.0000, 0.0000) 9 O 3.199206 0.003827 22.724673 ( 0.0000, 0.0000, 0.0000) 10 O 1.256104 1.553324 21.376409 ( 0.0000, 0.0000, 0.0000) 11 O 5.138385 1.553315 21.372239 ( 0.0000, 0.0000, 0.0000) 12 O -0.001988 0.021265 25.805427 ( 0.0000, 0.0000, 0.0000) 13 O 4.417639 1.551937 24.671879 ( 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 3.197391 3.101675 20.162031 ( 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 -0.009556 3.028836 23.316557 ( 0.0000, 0.0000, 0.0000) 23 O 3.199529 3.100970 22.723667 ( 0.0000, 0.0000, 0.0000) 24 O 1.237299 4.664837 21.428479 ( 0.0000, 0.0000, 0.0000) 25 O 5.157308 4.666040 21.425647 ( 0.0000, 0.0000, 0.0000) 26 O -0.000994 3.080704 25.807938 ( 0.0000, 0.0000, 0.0000) 27 O 4.405746 4.665434 24.666426 ( 0.0000, 0.0000, 0.0000) 28 O 1.984468 4.665000 24.662413 ( 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 3.196958 6.216260 20.170925 ( 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 -0.002523 6.217264 23.421559 ( 0.0000, 0.0000, 0.0000) 38 O 3.197824 6.216359 22.607138 ( 0.0000, 0.0000, 0.0000) 39 O 1.237726 7.766782 21.427527 ( 0.0000, 0.0000, 0.0000) 40 O 5.156910 7.765840 21.424704 ( 0.0000, 0.0000, 0.0000) 41 O -0.002736 6.210777 25.964780 ( 0.0000, 0.0000, 0.0000) 42 O 4.405178 7.764660 24.671962 ( 0.0000, 0.0000, 0.0000) 43 O 1.984364 7.765558 24.666298 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000960 0.007718 21.420267 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197832 1.552216 21.453936 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193549 -0.002470 24.901344 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005368 1.549098 24.640629 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000937 3.098684 21.420251 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197841 4.621998 21.426283 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193585 3.106169 24.897670 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000217 6.216478 21.450360 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197824 7.810061 21.426477 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194798 6.215101 24.457024 ( 0.0000, 0.0000, 0.0000) 69 O 3.191369 3.102561 26.590061 ( 0.0000, 0.0000, 0.0000) 70 O 3.191973 0.005567 26.593509 ( 0.0000, 0.0000, 0.0000) 71 O 1.968527 1.550904 24.663403 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002798 7.711280 24.879183 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002663 4.704010 24.880054 ( 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 13:40:30 -3.10 +inf -534.108440 3 1 iter: 2 13:41:31 -2.42 -2.57 -544.908568 2 1 iter: 3 13:42:32 -2.59 -1.61 -534.136427 3 1 iter: 4 13:43:33 -3.25 -2.72 -534.041464 3 1 iter: 5 13:44:34 -3.79 -2.96 -534.025536 3 1 iter: 6 13:45:35 -4.19 -3.44 -534.021034 3 1 iter: 7 13:46:36 -4.77 -3.76 -534.021525 2 1 iter: 8 13:47:37 -5.11 -3.73 -534.021113 2 1 iter: 9 13:48:38 -5.32 -3.75 -534.020310 2 1 iter: 10 13:49:38 -5.77 -4.05 -534.020614 2 1 iter: 11 13:50:39 -5.91 -4.00 -534.020053 2 1 iter: 12 13:51:40 -5.84 -3.96 -534.020099 2 1 iter: 13 13:52:41 -6.23 -3.61 -534.020167 2 1 iter: 14 13:53:42 -6.39 -4.09 -534.019748 2 1 iter: 15 13:54:43 -6.77 -4.18 -534.019915 2 1 iter: 16 13:55:44 -7.10 -4.52 -534.019872 2 1 iter: 17 13:56:45 -7.27 -4.35 -534.019955 2 1 iter: 18 13:57:46 -7.51 -4.66 -534.019970 2 1 Converged after 18 iterations. Dipole moment: (-57.449271, -56.621202, -0.315460) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +422.854909 Potential: -586.739908 External: +0.000000 XC: -393.512661 Entropy (-ST): -1.782654 Local: +24.269017 -------------------------- Free energy: -534.911296 Extrapolated: -534.019970 Dipole-layer corrected work functions: 5.685996, 6.643075 eV Fermi level: -6.16454 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27478 0.50048 0 337 -6.18482 0.36703 0 338 -6.13294 0.28111 0 339 -6.10773 0.24113 1 336 -6.23033 0.43920 1 337 -6.19735 0.38754 1 338 -6.16474 0.33367 1 339 -6.11841 0.25779 No gap Forces in eV/Ang: 0 O 0.00001 0.01369 -0.34473 1 O 0.00021 0.00860 0.49217 2 O -0.45895 -0.00006 -0.66418 3 O 0.45890 -0.00005 -0.66413 4 O -0.00113 0.03950 0.01356 5 O 0.00521 -0.04200 0.23400 6 O 0.00707 -0.00073 -0.04801 7 O -0.00654 -0.00074 -0.04737 8 O -0.00345 -0.01417 0.01974 9 O -0.00836 0.00091 -0.02631 10 O -0.00116 0.00038 0.04405 11 O -0.00407 0.00167 0.04084 12 O -0.00409 -0.03061 0.01730 13 O 0.00175 0.00005 0.02650 14 O 0.00001 -0.01450 -0.34560 15 O 0.00017 -0.00799 0.49175 16 O -0.45831 -0.00215 -0.66574 17 O 0.45835 -0.00217 -0.66571 18 O -0.00139 -0.03757 0.01338 19 O 0.00504 0.03603 0.23284 20 O -0.02797 0.00355 -0.03464 21 O 0.02750 0.00337 -0.03525 22 O -0.00445 0.01802 0.02625 23 O -0.00917 0.01438 -0.01574 24 O 0.01276 -0.02172 -0.03171 25 O -0.01541 -0.01931 -0.03866 26 O -0.00563 0.00433 0.02932 27 O 0.02463 -0.01509 -0.00879 28 O -0.01734 -0.00669 0.00824 29 O 0.00026 -0.00123 -0.39175 30 O 0.00040 -0.00000 0.44526 31 O -0.45830 0.00221 -0.66573 32 O 0.45835 0.00221 -0.66572 33 O -0.00486 -0.00076 -0.09540 34 O 0.00405 -0.00526 0.51795 35 O -0.02759 -0.00592 -0.03513 36 O 0.02706 -0.00574 -0.03576 37 O 0.00104 -0.00006 0.00345 38 O -0.00175 -0.00047 0.17939 39 O 0.01332 0.01757 -0.03590 40 O -0.01531 0.01576 -0.04214 41 O -0.00153 -0.00948 0.03834 42 O 0.01908 0.01628 -0.02385 43 O -0.01738 0.01761 -0.01199 44 O 0.00006 0.00513 1.41546 45 O 0.00005 -0.00443 1.41509 46 O -0.00009 0.00027 1.40810 47 Ru 0.00016 -0.00473 1.64406 48 Ru -0.00000 0.00009 -2.40276 49 Ru -0.00059 0.00517 0.16149 50 Ru -0.00166 0.00139 -0.41709 51 Ru -0.00281 0.00122 0.01391 52 Ru -0.00300 0.00629 0.02612 53 Ru 0.00049 0.01169 0.05391 54 Ru -0.00138 -0.00722 0.01138 55 Ru 0.00017 0.00469 1.64498 56 Ru -0.00016 0.02314 -2.37197 57 Ru -0.00060 -0.01130 0.16455 58 Ru -0.00077 0.11632 -0.30931 59 Ru -0.00308 -0.00232 0.01355 60 Ru -0.00272 0.02469 -0.01151 61 Ru 0.00585 -0.00237 0.04704 62 Ru 0.00008 -0.00016 1.67593 63 Ru -0.00022 -0.02348 -2.37265 64 Ru -0.00118 -0.00064 0.32852 65 Ru -0.00074 -0.11521 -0.31046 66 Ru -0.00164 -0.00151 0.01661 67 Ru -0.00295 -0.02341 -0.01430 68 Ru 0.01245 0.00737 -0.12316 69 O 0.02081 -0.01628 0.04492 70 O 0.01115 0.01837 0.05975 71 O -0.00101 0.01093 0.08051 72 Ti 0.00169 -0.00787 0.01934 73 Ti 0.00370 -0.02277 0.03483 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197290 0.008510 20.159470 ( 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 -0.010323 0.072506 23.316387 ( 0.0000, 0.0000, 0.0000) 9 O 3.198832 0.003301 22.724981 ( 0.0000, 0.0000, 0.0000) 10 O 1.256091 1.553332 21.378090 ( 0.0000, 0.0000, 0.0000) 11 O 5.138135 1.553377 21.373773 ( 0.0000, 0.0000, 0.0000) 12 O -0.002177 0.019624 25.806072 ( 0.0000, 0.0000, 0.0000) 13 O 4.417185 1.551956 24.673439 ( 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 3.197290 3.097753 20.159869 ( 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 -0.009787 3.029751 23.318005 ( 0.0000, 0.0000, 0.0000) 23 O 3.199163 3.102238 22.724461 ( 0.0000, 0.0000, 0.0000) 24 O 1.237365 4.663644 21.426944 ( 0.0000, 0.0000, 0.0000) 25 O 5.157053 4.664945 21.423802 ( 0.0000, 0.0000, 0.0000) 26 O -0.001252 3.081397 25.809173 ( 0.0000, 0.0000, 0.0000) 27 O 4.406163 4.666273 24.666137 ( 0.0000, 0.0000, 0.0000) 28 O 1.984723 4.666272 24.662924 ( 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 3.196749 6.216182 20.165466 ( 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 -0.002488 6.217317 23.422314 ( 0.0000, 0.0000, 0.0000) 38 O 3.197754 6.216315 22.607638 ( 0.0000, 0.0000, 0.0000) 39 O 1.237836 7.767793 21.425778 ( 0.0000, 0.0000, 0.0000) 40 O 5.156640 7.766765 21.422670 ( 0.0000, 0.0000, 0.0000) 41 O -0.002748 6.210367 25.966509 ( 0.0000, 0.0000, 0.0000) 42 O 4.405435 7.764151 24.670957 ( 0.0000, 0.0000, 0.0000) 43 O 1.984369 7.764890 24.665768 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001111 0.008058 21.421159 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197689 1.552436 21.455842 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193595 -0.003211 24.904657 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005445 1.548776 24.640816 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001084 3.098296 21.421082 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197695 4.621430 21.422652 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193780 3.107262 24.900731 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000319 6.216426 21.452321 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197686 7.810724 21.422756 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195195 6.215390 24.456286 ( 0.0000, 0.0000, 0.0000) 69 O 3.192281 3.101171 26.593343 ( 0.0000, 0.0000, 0.0000) 70 O 3.192638 0.006987 26.597231 ( 0.0000, 0.0000, 0.0000) 71 O 1.968899 1.551405 24.667531 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002746 7.711085 24.880628 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002552 4.702654 24.882293 ( 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 14:00:04 -3.14 +inf -534.061679 3 1 iter: 2 14:01:05 -2.70 -2.71 -539.502695 3 1 iter: 3 14:02:03 -2.86 -1.75 -534.064884 3 1 iter: 4 14:02:58 -3.55 -2.99 -534.030248 3 1 iter: 5 14:04:00 -4.09 -3.17 -534.024314 3 1 iter: 6 14:05:01 -4.54 -3.59 -534.022607 3 1 iter: 7 14:06:02 -5.12 -3.83 -534.023146 2 1 iter: 8 14:07:03 -5.36 -3.81 -534.022603 2 1 iter: 9 14:08:04 -5.53 -3.84 -534.021947 2 1 iter: 10 14:09:05 -5.93 -4.10 -534.022382 2 1 iter: 11 14:10:06 -6.21 -4.12 -534.022095 2 1 iter: 12 14:11:07 -6.09 -3.85 -534.021266 2 1 iter: 13 14:12:08 -6.44 -3.89 -534.021922 2 1 iter: 14 14:13:09 -6.57 -4.24 -534.021609 2 1 iter: 15 14:14:10 -6.92 -4.13 -534.021790 2 1 iter: 16 14:15:11 -7.14 -4.58 -534.021659 2 1 iter: 17 14:16:12 -7.32 -4.29 -534.021761 2 1 iter: 18 14:17:13 -7.46 -4.57 -534.021827 2 1 Converged after 18 iterations. Dipole moment: (-57.384266, -56.837545, -0.315866) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +422.365754 Potential: -586.350211 External: +0.000000 XC: -393.417336 Entropy (-ST): -1.783530 Local: +24.271731 -------------------------- Free energy: -534.913592 Extrapolated: -534.021827 Dipole-layer corrected work functions: 5.685638, 6.643947 eV Fermi level: -6.16479 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27507 0.50052 0 337 -6.18510 0.36707 0 338 -6.13305 0.28086 0 339 -6.10855 0.24198 1 336 -6.23072 0.43939 1 337 -6.19739 0.38719 1 338 -6.16509 0.33384 1 339 -6.11945 0.25903 No gap Forces in eV/Ang: 0 O 0.00000 0.01391 -0.34535 1 O 0.00023 0.00909 0.48883 2 O -0.45879 -0.00005 -0.66388 3 O 0.45877 -0.00003 -0.66381 4 O -0.00041 -0.00851 0.06169 5 O 0.00514 -0.03531 0.23856 6 O 0.01137 -0.00061 -0.05617 7 O -0.01092 -0.00065 -0.05575 8 O -0.00097 -0.00990 0.01315 9 O -0.00782 0.00824 -0.03911 10 O -0.00721 0.00026 0.04490 11 O 0.00231 0.00159 0.04076 12 O -0.00477 -0.02015 0.02338 13 O 0.00967 -0.00039 0.01567 14 O -0.00002 -0.01479 -0.34629 15 O 0.00020 -0.00862 0.48833 16 O -0.45798 -0.00223 -0.66560 17 O 0.45803 -0.00224 -0.66554 18 O -0.00058 0.00574 0.06126 19 O 0.00502 0.02937 0.23739 20 O -0.02639 -0.00008 -0.03629 21 O 0.02584 -0.00039 -0.03725 22 O -0.00366 0.01650 0.02509 23 O -0.00967 0.00014 -0.03117 24 O 0.01544 -0.01232 -0.02477 25 O -0.01631 -0.00962 -0.03178 26 O -0.00695 -0.00883 0.03705 27 O 0.01331 -0.02731 0.00186 28 O -0.01191 -0.02469 0.01426 29 O 0.00022 -0.00125 -0.39032 30 O 0.00049 0.00004 0.44021 31 O -0.45797 0.00227 -0.66558 32 O 0.45803 0.00226 -0.66553 33 O -0.00071 0.00320 -0.01064 34 O 0.00407 -0.00584 0.52442 35 O -0.02620 -0.00231 -0.03646 36 O 0.02559 -0.00198 -0.03742 37 O 0.00164 -0.00104 -0.01148 38 O -0.00135 0.00137 0.09535 39 O 0.01492 0.00838 -0.02853 40 O -0.01551 0.00678 -0.03333 41 O -0.00264 -0.01011 0.03453 42 O 0.00872 0.02897 -0.01117 43 O -0.00509 0.03043 0.00134 44 O 0.00008 0.00635 1.41838 45 O 0.00005 -0.00567 1.41806 46 O -0.00009 0.00022 1.41008 47 Ru 0.00014 -0.00470 1.64455 48 Ru -0.00007 0.00004 -2.40252 49 Ru -0.00062 0.01683 0.15145 50 Ru -0.00144 0.00122 -0.41094 51 Ru -0.00244 -0.00702 0.00863 52 Ru -0.00306 0.00521 0.00923 53 Ru 0.00033 0.02097 0.05485 54 Ru -0.00003 -0.00807 0.02449 55 Ru 0.00016 0.00464 1.64556 56 Ru -0.00021 0.02445 -2.37193 57 Ru -0.00066 -0.02194 0.15405 58 Ru -0.00058 0.11993 -0.30504 59 Ru -0.00279 0.00580 0.01038 60 Ru -0.00256 0.02932 0.03100 61 Ru 0.00518 -0.01039 0.04076 62 Ru 0.00008 -0.00016 1.67580 63 Ru -0.00029 -0.02472 -2.37251 64 Ru -0.00151 -0.00090 0.29033 65 Ru -0.00056 -0.11858 -0.30627 66 Ru -0.00086 -0.00176 -0.01378 67 Ru -0.00295 -0.02816 0.02791 68 Ru 0.00880 0.00423 -0.11609 69 O 0.01227 -0.01068 0.04435 70 O 0.00193 0.00756 0.04630 71 O -0.00791 0.00611 0.05298 72 Ti 0.00283 -0.01170 0.01420 73 Ti 0.00480 -0.01783 0.02551 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197239 0.010816 20.159373 ( 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 -0.010480 0.071825 23.317399 ( 0.0000, 0.0000, 0.0000) 9 O 3.198466 0.003129 22.724506 ( 0.0000, 0.0000, 0.0000) 10 O 1.255937 1.553341 21.379898 ( 0.0000, 0.0000, 0.0000) 11 O 5.138040 1.553442 21.375411 ( 0.0000, 0.0000, 0.0000) 12 O -0.002381 0.018325 25.806920 ( 0.0000, 0.0000, 0.0000) 13 O 4.417099 1.551960 24.674645 ( 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 3.197216 3.095540 20.159732 ( 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 -0.009993 3.030598 23.319346 ( 0.0000, 0.0000, 0.0000) 23 O 3.198766 3.102988 22.724418 ( 0.0000, 0.0000, 0.0000) 24 O 1.237665 4.662723 21.425608 ( 0.0000, 0.0000, 0.0000) 25 O 5.156625 4.664130 21.422150 ( 0.0000, 0.0000, 0.0000) 26 O -0.001539 3.081607 25.810634 ( 0.0000, 0.0000, 0.0000) 27 O 4.406562 4.666336 24.666129 ( 0.0000, 0.0000, 0.0000) 28 O 1.984739 4.666617 24.663604 ( 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 3.196626 6.216206 20.162276 ( 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 -0.002433 6.217330 23.422544 ( 0.0000, 0.0000, 0.0000) 38 O 3.197688 6.216320 22.608737 ( 0.0000, 0.0000, 0.0000) 39 O 1.238150 7.768535 21.424244 ( 0.0000, 0.0000, 0.0000) 40 O 5.156220 7.767426 21.420882 ( 0.0000, 0.0000, 0.0000) 41 O -0.002806 6.209930 25.968146 ( 0.0000, 0.0000, 0.0000) 42 O 4.405656 7.764323 24.670297 ( 0.0000, 0.0000, 0.0000) 43 O 1.984373 7.764992 24.665611 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001247 0.008122 21.421855 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197547 1.552658 21.457129 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193631 -0.003222 24.907777 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005491 1.548431 24.641425 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001224 3.098181 21.421780 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197560 4.621497 21.420950 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193987 3.107683 24.903414 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000395 6.216363 21.453174 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197548 7.810734 21.420943 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195579 6.215634 24.453395 ( 0.0000, 0.0000, 0.0000) 69 O 3.193010 3.100096 26.596280 ( 0.0000, 0.0000, 0.0000) 70 O 3.193031 0.007993 26.600397 ( 0.0000, 0.0000, 0.0000) 71 O 1.968961 1.551801 24.670916 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002659 7.710759 24.881795 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002397 4.701496 24.884130 ( 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 14:19:31 -3.30 +inf -534.252999 3 1 iter: 2 14:20:32 -2.05 -2.38 -559.430124 3 1 iter: 3 14:21:33 -2.28 -1.43 -534.444787 4 1 iter: 4 14:22:34 -2.86 -2.38 -534.057039 3 1 iter: 5 14:23:36 -3.38 -2.88 -534.033044 3 1 iter: 6 14:24:37 -3.89 -3.37 -534.026793 3 1 iter: 7 14:25:38 -4.29 -3.59 -534.024531 2 1 iter: 8 14:26:39 -4.85 -3.85 -534.025949 2 1 iter: 9 14:27:40 -5.04 -3.51 -534.023788 2 1 iter: 10 14:28:41 -5.37 -3.97 -534.023822 2 1 iter: 11 14:29:40 -5.66 -4.06 -534.023425 2 1 iter: 12 14:30:34 -5.86 -4.03 -534.023287 2 1 iter: 13 14:31:35 -6.11 -4.26 -534.023149 2 1 iter: 14 14:32:37 -6.42 -4.26 -534.023743 2 1 iter: 15 14:33:38 -6.47 -4.00 -534.022977 2 1 iter: 16 14:34:39 -6.61 -4.43 -534.023064 2 1 iter: 17 14:35:40 -7.02 -4.56 -534.022999 2 1 iter: 18 14:36:42 -7.30 -4.62 -534.023065 2 1 iter: 19 14:37:43 -7.34 -4.71 -534.023002 2 1 iter: 20 14:38:44 -7.66 -4.52 -534.023148 2 1 Converged after 20 iterations. Dipole moment: (-57.327637, -56.960680, -0.315784) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +422.065669 Potential: -586.113821 External: +0.000000 XC: -393.355219 Entropy (-ST): -1.783882 Local: +24.272164 -------------------------- Free energy: -534.915090 Extrapolated: -534.023148 Dipole-layer corrected work functions: 5.686016, 6.644077 eV Fermi level: -6.16505 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27501 0.50013 0 337 -6.18526 0.36692 0 338 -6.13262 0.27975 0 339 -6.10952 0.24309 1 336 -6.23096 0.43938 1 337 -6.19773 0.38733 1 338 -6.16503 0.33330 1 339 -6.12028 0.25994 Gap: 0.020 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.01408 -0.34651 1 O 0.00024 0.00935 0.48705 2 O -0.45944 -0.00003 -0.66387 3 O 0.45944 -0.00002 -0.66378 4 O -0.00050 -0.02594 0.06307 5 O 0.00511 -0.03049 0.24175 6 O 0.01209 -0.00056 -0.05848 7 O -0.01173 -0.00061 -0.05823 8 O 0.00112 -0.00819 0.01209 9 O -0.00694 0.01042 -0.03701 10 O -0.01328 0.00027 0.04059 11 O 0.00757 0.00103 0.03782 12 O -0.00579 -0.02152 0.02606 13 O 0.00768 -0.00164 0.01166 14 O -0.00003 -0.01501 -0.34751 15 O 0.00020 -0.00904 0.48658 16 O -0.45844 -0.00208 -0.66573 17 O 0.45851 -0.00210 -0.66565 18 O -0.00076 0.02150 0.06138 19 O 0.00506 0.02464 0.24111 20 O -0.02581 -0.00227 -0.03666 21 O 0.02519 -0.00265 -0.03779 22 O -0.00308 0.01848 0.02885 23 O -0.00922 -0.00664 -0.02992 24 O 0.01085 -0.00664 -0.01849 25 O -0.01060 -0.00457 -0.02584 26 O -0.00880 -0.00892 0.04218 27 O 0.00236 -0.02745 0.00476 28 O -0.00162 -0.02753 0.01416 29 O 0.00020 -0.00127 -0.39016 30 O 0.00053 0.00015 0.43671 31 O -0.45843 0.00211 -0.66569 32 O 0.45850 0.00209 -0.66562 33 O 0.00188 0.00344 0.04293 34 O 0.00420 -0.00632 0.52450 35 O -0.02567 -0.00008 -0.03676 36 O 0.02501 0.00034 -0.03790 37 O 0.00191 -0.00027 -0.01723 38 O -0.00107 0.00201 0.00700 39 O 0.00945 0.00228 -0.02192 40 O -0.00937 0.00247 -0.02444 41 O -0.00227 -0.00879 0.02984 42 O -0.00010 0.03234 -0.00666 43 O 0.00568 0.03176 0.00554 44 O 0.00009 0.00704 1.41735 45 O 0.00006 -0.00637 1.41708 46 O -0.00008 0.00019 1.40845 47 Ru 0.00013 -0.00497 1.64519 48 Ru -0.00014 0.00002 -2.40455 49 Ru -0.00062 0.02358 0.15578 50 Ru -0.00123 0.00116 -0.40784 51 Ru -0.00194 -0.01274 0.00340 52 Ru -0.00317 0.00210 -0.00390 53 Ru 0.00130 0.01946 0.04315 54 Ru 0.00073 -0.00842 0.02128 55 Ru 0.00015 0.00488 1.64629 56 Ru -0.00024 0.02554 -2.37523 57 Ru -0.00070 -0.02803 0.15798 58 Ru -0.00040 0.12204 -0.30394 59 Ru -0.00229 0.01168 0.00705 60 Ru -0.00230 0.01856 0.04522 61 Ru 0.00314 -0.01091 0.03844 62 Ru 0.00007 -0.00015 1.67600 63 Ru -0.00033 -0.02577 -2.37567 64 Ru -0.00174 -0.00111 0.27322 65 Ru -0.00039 -0.12063 -0.30526 66 Ru -0.00019 -0.00162 -0.03174 67 Ru -0.00259 -0.01636 0.04275 68 Ru 0.00323 0.00108 -0.03430 69 O 0.00501 -0.00741 0.04111 70 O -0.00281 0.00024 0.04634 71 O -0.00958 -0.00014 0.03382 72 Ti 0.00317 -0.01313 0.01270 73 Ti 0.00442 -0.01671 0.02234 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197168 0.012839 20.160497 ( 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 -0.010619 0.070891 23.318797 ( 0.0000, 0.0000, 0.0000) 9 O 3.197913 0.003167 22.723206 ( 0.0000, 0.0000, 0.0000) 10 O 1.255451 1.553356 21.382760 ( 0.0000, 0.0000, 0.0000) 11 O 5.138118 1.553532 21.378040 ( 0.0000, 0.0000, 0.0000) 12 O -0.002738 0.016366 25.808420 ( 0.0000, 0.0000, 0.0000) 13 O 4.417128 1.551921 24.676237 ( 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 3.197115 3.093534 20.160768 ( 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 -0.010286 3.031961 23.321494 ( 0.0000, 0.0000, 0.0000) 23 O 3.198128 3.103667 22.723755 ( 0.0000, 0.0000, 0.0000) 24 O 1.238197 4.661566 21.423741 ( 0.0000, 0.0000, 0.0000) 25 O 5.155960 4.663132 21.419769 ( 0.0000, 0.0000, 0.0000) 26 O -0.002059 3.081684 25.813178 ( 0.0000, 0.0000, 0.0000) 27 O 4.407058 4.665798 24.666152 ( 0.0000, 0.0000, 0.0000) 28 O 1.984732 4.666399 24.664595 ( 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 3.196535 6.216293 20.159797 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002331 6.217346 23.422432 ( 0.0000, 0.0000, 0.0000) 38 O 3.197592 6.216365 22.610194 ( 0.0000, 0.0000, 0.0000) 39 O 1.238663 7.769393 21.422083 ( 0.0000, 0.0000, 0.0000) 40 O 5.155592 7.768212 21.418397 ( 0.0000, 0.0000, 0.0000) 41 O -0.002912 6.209265 25.970596 ( 0.0000, 0.0000, 0.0000) 42 O 4.405906 7.765240 24.669350 ( 0.0000, 0.0000, 0.0000) 43 O 1.984485 7.765810 24.665485 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001438 0.007896 21.422676 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197320 1.552930 21.458424 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193712 -0.002840 24.912068 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005526 1.547864 24.642508 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001426 3.098328 21.422688 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197362 4.621930 21.420057 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194278 3.107919 24.907203 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000481 6.216260 21.453393 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197341 7.810444 21.419880 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196056 6.215923 24.450050 ( 0.0000, 0.0000, 0.0000) 69 O 3.193913 3.098765 26.600358 ( 0.0000, 0.0000, 0.0000) 70 O 3.193408 0.009080 26.604906 ( 0.0000, 0.0000, 0.0000) 71 O 1.968832 1.552206 24.675350 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002496 7.710117 24.883350 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002135 4.699839 24.886644 ( 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 14:41:01 -3.16 +inf -534.036559 3 1 iter: 2 14:42:02 -3.01 -2.88 -536.206552 3 1 iter: 3 14:43:03 -3.11 -1.97 -534.147506 3 1 iter: 4 14:44:04 -3.76 -2.58 -534.034030 3 1 iter: 5 14:45:05 -4.66 -3.22 -534.027837 3 1 iter: 6 14:46:06 -5.05 -3.64 -534.025035 2 1 iter: 7 14:47:06 -5.61 -3.80 -534.025698 2 1 iter: 8 14:48:07 -5.59 -3.83 -534.024412 2 1 iter: 9 14:49:08 -5.75 -4.02 -534.024601 2 1 iter: 10 14:50:09 -6.16 -4.00 -534.024507 2 1 iter: 11 14:51:10 -6.26 -3.87 -534.024456 2 1 iter: 12 14:52:11 -6.05 -4.20 -534.023269 3 1 iter: 13 14:53:12 -6.28 -3.69 -534.024112 3 1 iter: 14 14:54:11 -6.55 -4.40 -534.023934 2 1 iter: 15 14:55:06 -6.89 -4.38 -534.024014 2 1 iter: 16 14:56:06 -7.25 -4.26 -534.023976 2 1 iter: 17 14:57:08 -7.34 -4.41 -534.024061 2 1 iter: 18 14:58:09 -7.71 -4.59 -534.023997 2 1 Converged after 18 iterations. Dipole moment: (-57.246944, -57.029798, -0.315779) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.627981 Potential: -585.772772 External: +0.000000 XC: -393.261197 Entropy (-ST): -1.784955 Local: +24.274469 -------------------------- Free energy: -534.916474 Extrapolated: -534.023997 Dipole-layer corrected work functions: 5.686431, 6.644478 eV Fermi level: -6.16545 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27501 0.49961 0 337 -6.18579 0.36711 0 338 -6.13166 0.27754 0 339 -6.11086 0.24453 1 336 -6.23137 0.43938 1 337 -6.19798 0.38708 1 338 -6.16504 0.33265 1 339 -6.12169 0.26154 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00000 0.01461 -0.34795 1 O 0.00025 0.01020 0.48608 2 O -0.45978 -0.00001 -0.66403 3 O 0.45982 0.00000 -0.66392 4 O -0.00077 -0.04255 0.03976 5 O 0.00497 -0.02246 0.24886 6 O 0.01255 -0.00059 -0.06041 7 O -0.01230 -0.00066 -0.06041 8 O 0.00520 -0.00682 0.00555 9 O -0.00417 0.00759 -0.01113 10 O -0.02011 0.00054 0.02157 11 O 0.01352 -0.00024 0.02375 12 O -0.00748 -0.01900 0.02355 13 O 0.00331 -0.00229 0.00554 14 O -0.00002 -0.01558 -0.34897 15 O 0.00022 -0.01011 0.48571 16 O -0.45848 -0.00201 -0.66614 17 O 0.45856 -0.00202 -0.66604 18 O -0.00069 0.04012 0.03817 19 O 0.00509 0.01692 0.24931 20 O -0.02633 -0.00546 -0.03733 21 O 0.02564 -0.00586 -0.03861 22 O -0.00041 0.01794 0.02686 23 O -0.00588 -0.01267 -0.00815 24 O -0.00234 0.00822 -0.00575 25 O 0.00293 0.00909 -0.00531 26 O -0.01095 -0.01362 0.04368 27 O -0.01644 -0.01619 0.00780 28 O 0.01618 -0.02046 0.01013 29 O 0.00015 -0.00130 -0.38988 30 O 0.00053 0.00030 0.43657 31 O -0.45847 0.00200 -0.66608 32 O 0.45855 0.00198 -0.66598 33 O 0.00409 0.00166 0.10905 34 O 0.00451 -0.00711 0.52467 35 O -0.02619 0.00321 -0.03748 36 O 0.02548 0.00368 -0.03879 37 O 0.00195 -0.00412 -0.01534 38 O -0.00049 0.00266 -0.11433 39 O -0.00395 -0.01113 -0.00757 40 O 0.00466 -0.00921 -0.00003 41 O 0.00059 -0.00454 0.00513 42 O -0.01429 0.02739 0.00136 43 O 0.02126 0.02242 0.01008 44 O 0.00009 0.00812 1.41549 45 O 0.00006 -0.00745 1.41526 46 O -0.00007 0.00016 1.40627 47 Ru 0.00011 -0.00490 1.64591 48 Ru -0.00024 0.00001 -2.40613 49 Ru -0.00055 0.02651 0.16742 50 Ru -0.00096 0.00124 -0.40155 51 Ru -0.00173 -0.01116 0.00392 52 Ru -0.00340 0.00080 -0.00375 53 Ru 0.00176 0.00429 0.04397 54 Ru 0.00098 -0.00867 0.01540 55 Ru 0.00013 0.00478 1.64715 56 Ru -0.00027 0.02614 -2.37832 57 Ru -0.00067 -0.03022 0.16884 58 Ru -0.00020 0.12291 -0.30275 59 Ru -0.00193 0.00955 0.01187 60 Ru -0.00078 0.00891 0.04494 61 Ru 0.00012 -0.00127 0.03856 62 Ru 0.00006 -0.00016 1.67603 63 Ru -0.00036 -0.02636 -2.37848 64 Ru -0.00180 -0.00134 0.25279 65 Ru -0.00018 -0.12164 -0.30457 66 Ru 0.00054 -0.00268 -0.04117 67 Ru -0.00077 -0.00760 0.04459 68 Ru -0.00209 -0.00033 0.08237 69 O -0.00177 0.00398 0.02201 70 O -0.00538 -0.01554 0.01436 71 O -0.01223 -0.00958 0.00129 72 Ti 0.00302 -0.02789 0.00802 73 Ti 0.00316 -0.00308 0.01360 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197144 0.012298 20.161764 ( 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 -0.010559 0.070598 23.319151 ( 0.0000, 0.0000, 0.0000) 9 O 3.197720 0.003369 22.722532 ( 0.0000, 0.0000, 0.0000) 10 O 1.255021 1.553369 21.383794 ( 0.0000, 0.0000, 0.0000) 11 O 5.138355 1.553551 21.379053 ( 0.0000, 0.0000, 0.0000) 12 O -0.002937 0.015673 25.809165 ( 0.0000, 0.0000, 0.0000) 13 O 4.417264 1.551876 24.676637 ( 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 3.197087 3.094021 20.161997 ( 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 -0.010356 3.032538 23.322376 ( 0.0000, 0.0000, 0.0000) 23 O 3.197882 3.103539 22.723273 ( 0.0000, 0.0000, 0.0000) 24 O 1.238348 4.661459 21.423242 ( 0.0000, 0.0000, 0.0000) 25 O 5.155797 4.663077 21.419160 ( 0.0000, 0.0000, 0.0000) 26 O -0.002350 3.081402 25.814474 ( 0.0000, 0.0000, 0.0000) 27 O 4.406991 4.665216 24.666344 ( 0.0000, 0.0000, 0.0000) 28 O 1.984853 4.665812 24.665036 ( 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 3.196581 6.216350 20.161157 ( 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 -0.002274 6.217276 23.422080 ( 0.0000, 0.0000, 0.0000) 38 O 3.197560 6.216422 22.609689 ( 0.0000, 0.0000, 0.0000) 39 O 1.238781 7.769386 21.421492 ( 0.0000, 0.0000, 0.0000) 40 O 5.155467 7.768218 21.417852 ( 0.0000, 0.0000, 0.0000) 41 O -0.002935 6.209035 25.971253 ( 0.0000, 0.0000, 0.0000) 42 O 4.405800 7.766047 24.669225 ( 0.0000, 0.0000, 0.0000) 43 O 1.984748 7.766549 24.665687 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001507 0.007631 21.422892 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197216 1.553015 21.458575 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193758 -0.002526 24.913665 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005517 1.547596 24.643071 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001502 3.098549 21.423056 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197308 4.622361 21.420987 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194359 3.107806 24.908567 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000489 6.216191 21.452622 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197282 7.810059 21.420759 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196160 6.215992 24.449466 ( 0.0000, 0.0000, 0.0000) 69 O 3.194091 3.098602 26.601523 ( 0.0000, 0.0000, 0.0000) 70 O 3.193379 0.009007 26.606045 ( 0.0000, 0.0000, 0.0000) 71 O 1.968547 1.552147 24.676314 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002407 7.709524 24.883751 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002018 4.699438 24.887337 ( 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 15:00:28 -3.62 +inf -534.537699 2 1 iter: 2 15:01:29 -1.82 -2.25 -581.026307 35 1 iter: 3 15:02:30 -2.10 -1.35 -534.461057 37 1 iter: 4 15:03:31 -2.67 -2.33 -534.064453 3 1 iter: 5 15:04:32 -3.29 -2.87 -534.034037 3 1 iter: 6 15:05:33 -3.66 -3.19 -534.029361 3 1 iter: 7 15:06:34 -4.20 -3.55 -534.026038 3 1 iter: 8 15:07:35 -4.53 -3.59 -534.025172 2 1 iter: 9 15:08:36 -4.75 -3.63 -534.026062 2 1 iter: 10 15:09:37 -5.19 -3.87 -534.025114 2 1 iter: 11 15:10:38 -5.40 -4.03 -534.025290 2 1 iter: 12 15:11:39 -5.65 -4.24 -534.025359 2 1 iter: 13 15:12:40 -5.99 -4.28 -534.024957 2 1 iter: 14 15:13:41 -6.19 -4.33 -534.025216 2 1 iter: 15 15:14:42 -6.45 -4.56 -534.025087 2 1 iter: 16 15:15:43 -6.70 -4.36 -534.025050 2 1 iter: 17 15:16:44 -6.95 -4.65 -534.024994 2 1 iter: 18 15:17:45 -7.12 -4.60 -534.025081 2 1 iter: 19 15:18:46 -7.38 -4.76 -534.024980 2 1 iter: 20 15:19:47 -7.58 -4.94 -534.025029 2 1 Converged after 20 iterations. Dipole moment: (-57.222063, -56.938541, -0.315963) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.434972 Potential: -585.607916 External: +0.000000 XC: -393.230084 Entropy (-ST): -1.784654 Local: +24.270325 -------------------------- Free energy: -534.917356 Extrapolated: -534.025029 Dipole-layer corrected work functions: 5.685899, 6.644504 eV Fermi level: -6.16520 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27475 0.49961 0 337 -6.18543 0.36694 0 338 -6.13070 0.27639 0 339 -6.11059 0.24451 1 336 -6.23100 0.43921 1 337 -6.19745 0.38662 1 338 -6.16502 0.33303 1 339 -6.12108 0.26097 Gap: 0.020 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.01479 -0.34803 1 O 0.00025 0.01010 0.48619 2 O -0.45985 -0.00001 -0.66395 3 O 0.45990 -0.00001 -0.66384 4 O -0.00110 -0.03105 0.01863 5 O 0.00479 -0.02216 0.24967 6 O 0.01059 -0.00063 -0.05760 7 O -0.01040 -0.00068 -0.05770 8 O 0.00498 -0.00234 0.00902 9 O -0.00382 0.00570 -0.00630 10 O -0.01612 0.00054 0.01586 11 O 0.01048 -0.00036 0.01982 12 O -0.00800 -0.02395 0.02113 13 O -0.00347 -0.00319 0.00573 14 O -0.00002 -0.01573 -0.34902 15 O 0.00022 -0.01009 0.48587 16 O -0.45854 -0.00188 -0.66608 17 O 0.45863 -0.00190 -0.66599 18 O -0.00107 0.03121 0.01750 19 O 0.00499 0.01664 0.25153 20 O -0.02647 -0.00428 -0.03575 21 O 0.02577 -0.00460 -0.03704 22 O -0.00060 0.01689 0.03204 23 O -0.00526 -0.00967 -0.00138 24 O -0.00593 0.00491 -0.00463 25 O 0.00738 0.00575 -0.00128 26 O -0.01230 -0.00683 0.04261 27 O -0.01623 -0.01113 0.00714 28 O 0.01591 -0.01451 0.00910 29 O 0.00015 -0.00136 -0.38970 30 O 0.00048 0.00038 0.43562 31 O -0.45853 0.00188 -0.66601 32 O 0.45861 0.00187 -0.66592 33 O 0.00235 0.00133 0.06137 34 O 0.00446 -0.00721 0.51963 35 O -0.02629 0.00209 -0.03586 36 O 0.02559 0.00248 -0.03720 37 O 0.00186 -0.00133 -0.01194 38 O -0.00065 0.00168 -0.07079 39 O -0.00718 -0.00783 -0.00607 40 O 0.00877 -0.00625 0.00349 41 O 0.00170 -0.00519 0.00843 42 O -0.01284 0.02164 0.00025 43 O 0.01859 0.01598 0.00819 44 O 0.00010 0.00792 1.42079 45 O 0.00007 -0.00728 1.42055 46 O -0.00006 0.00018 1.41179 47 Ru 0.00010 -0.00499 1.64587 48 Ru -0.00027 -0.00000 -2.40239 49 Ru -0.00056 0.02644 0.17812 50 Ru -0.00086 0.00151 -0.40086 51 Ru -0.00111 -0.00860 0.00579 52 Ru -0.00379 -0.00201 -0.00238 53 Ru 0.00162 0.00360 0.03178 54 Ru -0.00085 -0.00979 0.01913 55 Ru 0.00013 0.00484 1.64716 56 Ru -0.00027 0.02595 -2.37510 57 Ru -0.00069 -0.03031 0.17930 58 Ru -0.00018 0.12173 -0.30166 59 Ru -0.00167 0.00765 0.01260 60 Ru -0.00114 -0.01773 0.03480 61 Ru -0.00194 -0.00408 0.03486 62 Ru 0.00006 -0.00016 1.67595 63 Ru -0.00036 -0.02616 -2.37517 64 Ru -0.00171 -0.00130 0.27376 65 Ru -0.00011 -0.12081 -0.30371 66 Ru 0.00047 -0.00136 -0.03289 67 Ru -0.00091 0.01937 0.03464 68 Ru -0.00292 0.00126 0.07417 69 O -0.00258 0.00245 0.03169 70 O -0.00552 -0.01433 0.03052 71 O -0.00454 -0.00937 0.00127 72 Ti 0.00212 -0.01087 -0.00006 73 Ti 0.00158 -0.02163 0.01037 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196914 0.012175 20.167338 ( 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 -0.010323 0.068364 23.322537 ( 0.0000, 0.0000, 0.0000) 9 O 3.196235 0.004192 22.718833 ( 0.0000, 0.0000, 0.0000) 10 O 1.252354 1.553458 21.391286 ( 0.0000, 0.0000, 0.0000) 11 O 5.139628 1.553703 21.386408 ( 0.0000, 0.0000, 0.0000) 12 O -0.004410 0.009788 25.814376 ( 0.0000, 0.0000, 0.0000) 13 O 4.417425 1.551535 24.680275 ( 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 3.196804 3.094091 20.167297 ( 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 -0.010976 3.036891 23.329471 ( 0.0000, 0.0000, 0.0000) 23 O 3.196069 3.103694 22.721240 ( 0.0000, 0.0000, 0.0000) 24 O 1.239078 4.659842 21.419096 ( 0.0000, 0.0000, 0.0000) 25 O 5.154915 4.661860 21.414257 ( 0.0000, 0.0000, 0.0000) 26 O -0.004530 3.080377 25.823802 ( 0.0000, 0.0000, 0.0000) 27 O 4.406559 4.662472 24.667503 ( 0.0000, 0.0000, 0.0000) 28 O 1.986101 4.663333 24.668296 ( 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 3.196683 6.216670 20.164384 ( 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 -0.001880 6.217011 23.420448 ( 0.0000, 0.0000, 0.0000) 38 O 3.197304 6.216727 22.606599 ( 0.0000, 0.0000, 0.0000) 39 O 1.239336 7.770138 21.416618 ( 0.0000, 0.0000, 0.0000) 40 O 5.154815 7.768986 21.413228 ( 0.0000, 0.0000, 0.0000) 41 O -0.003027 6.207218 25.976776 ( 0.0000, 0.0000, 0.0000) 42 O 4.405119 7.770520 24.667839 ( 0.0000, 0.0000, 0.0000) 43 O 1.986633 7.770383 24.666694 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002024 0.006243 21.425007 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196409 1.553531 21.460851 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194079 -0.001091 24.925920 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005606 1.545550 24.647130 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002084 3.099654 21.426079 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196830 4.622980 21.423809 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194868 3.107710 24.919609 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000610 6.215784 21.449242 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196795 7.809834 21.423208 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196977 6.216692 24.445808 ( 0.0000, 0.0000, 0.0000) 69 O 3.195715 3.096448 26.612046 ( 0.0000, 0.0000, 0.0000) 70 O 3.193560 0.009540 26.616931 ( 0.0000, 0.0000, 0.0000) 71 O 1.967374 1.552041 24.685179 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001836 7.706420 24.886979 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001269 4.694863 24.893263 ( 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 15:22:02 -2.31 +inf -534.585460 4 1 iter: 2 15:22:58 -1.70 -2.22 -582.781909 3 1 iter: 3 15:23:59 -1.91 -1.31 -535.321222 4 1 iter: 4 15:25:01 -2.37 -2.15 -534.081350 4 1 iter: 5 15:26:02 -3.04 -2.82 -534.048107 3 1 iter: 6 15:27:04 -3.54 -3.08 -534.043199 3 1 iter: 7 15:28:05 -3.68 -3.07 -534.035164 3 1 iter: 8 15:29:06 -4.40 -3.01 -534.043409 3 1 iter: 9 15:30:07 -4.55 -2.99 -534.026491 2 1 iter: 10 15:31:08 -4.88 -3.44 -534.027076 2 1 iter: 11 15:32:09 -5.03 -3.60 -534.027036 2 1 iter: 12 15:33:10 -5.28 -3.43 -534.028245 3 1 iter: 13 15:34:11 -5.59 -3.50 -534.026279 3 1 iter: 14 15:35:12 -5.56 -3.60 -534.026258 2 1 iter: 15 15:36:13 -5.30 -3.78 -534.024576 3 1 iter: 16 15:37:15 -6.08 -3.69 -534.025128 2 1 iter: 17 15:38:16 -6.34 -4.03 -534.025458 2 1 iter: 18 15:39:17 -6.42 -3.93 -534.025423 2 1 iter: 19 15:40:18 -6.81 -3.98 -534.025066 2 1 iter: 20 15:41:19 -6.87 -4.06 -534.025421 2 1 iter: 21 15:42:20 -7.02 -4.41 -534.025294 2 1 iter: 22 15:43:21 -7.25 -4.36 -534.025407 2 1 iter: 23 15:44:22 -7.12 -4.53 -534.025519 2 1 iter: 24 15:45:23 -7.44 -4.34 -534.025458 2 1 Converged after 24 iterations. Dipole moment: (-57.003077, -56.494333, -0.315420) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.088818 Potential: -584.532297 External: +0.000000 XC: -392.961567 Entropy (-ST): -1.786233 Local: +24.272704 -------------------------- Free energy: -534.918575 Extrapolated: -534.025458 Dipole-layer corrected work functions: 5.686505, 6.643461 eV Fermi level: -6.16498 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27328 0.49803 0 337 -6.18584 0.36798 0 338 -6.12644 0.26988 0 339 -6.11184 0.24679 1 336 -6.23032 0.43852 1 337 -6.19656 0.38553 1 338 -6.16442 0.33240 1 339 -6.12275 0.26397 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00002 0.01656 -0.34750 1 O 0.00029 0.01039 0.48989 2 O -0.45956 -0.00000 -0.66522 3 O 0.45971 -0.00002 -0.66506 4 O -0.00176 -0.00109 -0.09569 5 O 0.00363 -0.01028 0.26953 6 O 0.00572 -0.00078 -0.05239 7 O -0.00587 -0.00081 -0.05309 8 O 0.01229 0.00884 0.00219 9 O 0.00237 -0.00552 0.06340 10 O 0.00690 0.00139 -0.03306 11 O -0.00752 -0.00117 -0.02711 12 O -0.00027 -0.01704 0.00490 13 O -0.02063 -0.00633 0.01294 14 O 0.00005 -0.01729 -0.34818 15 O 0.00030 -0.01085 0.48993 16 O -0.45811 -0.00153 -0.66774 17 O 0.45822 -0.00155 -0.66761 18 O -0.00090 0.01383 -0.09602 19 O 0.00442 0.00538 0.27939 20 O -0.02958 -0.00530 -0.03200 21 O 0.02883 -0.00543 -0.03352 22 O 0.02107 -0.00071 0.00777 23 O 0.00376 -0.00860 0.06352 24 O -0.02934 0.02212 0.03002 25 O 0.03460 0.01767 0.06147 26 O -0.01023 -0.00342 0.02868 27 O -0.02664 0.02526 0.01342 28 O 0.02035 0.01992 0.00119 29 O 0.00000 -0.00177 -0.38811 30 O 0.00029 0.00086 0.43922 31 O -0.45800 0.00148 -0.66757 32 O 0.45811 0.00149 -0.66744 33 O -0.00199 -0.00369 -0.02837 34 O 0.00436 -0.00865 0.50091 35 O -0.02936 0.00351 -0.03194 36 O 0.02864 0.00379 -0.03359 37 O 0.00192 -0.00557 0.00752 38 O -0.00059 -0.00058 -0.01076 39 O -0.03291 -0.01619 0.03931 40 O 0.03345 -0.01785 0.06111 41 O 0.00983 -0.00132 -0.05093 42 O -0.01678 -0.01971 0.01446 43 O 0.01009 -0.02713 0.01074 44 O 0.00011 0.00830 1.41388 45 O 0.00008 -0.00770 1.41380 46 O -0.00002 0.00017 1.40582 47 Ru 0.00004 -0.00493 1.64346 48 Ru -0.00050 -0.00007 -2.40025 49 Ru -0.00064 0.02186 0.21850 50 Ru -0.00011 0.00310 -0.38924 51 Ru 0.00104 0.01078 0.01158 52 Ru -0.00427 -0.00533 0.00657 53 Ru -0.00194 -0.03240 -0.00069 54 Ru -0.00678 -0.01149 0.01563 55 Ru 0.00008 0.00467 1.64519 56 Ru -0.00033 0.02518 -2.37494 57 Ru -0.00080 -0.02487 0.21821 58 Ru 0.00015 0.11335 -0.29867 59 Ru -0.00009 -0.01082 0.02341 60 Ru 0.00226 -0.04461 -0.01881 61 Ru -0.01026 0.01487 0.02168 62 Ru 0.00000 -0.00020 1.67265 63 Ru -0.00039 -0.02536 -2.37431 64 Ru -0.00118 -0.00151 0.30153 65 Ru 0.00052 -0.11449 -0.30302 66 Ru 0.00183 -0.00056 -0.00309 67 Ru 0.00365 0.04233 -0.01403 68 Ru -0.00697 0.00430 0.14609 69 O -0.00505 0.03283 0.00146 70 O -0.00205 -0.03467 0.03322 71 O 0.01591 -0.01778 0.01165 72 Ti -0.00212 -0.00061 -0.02166 73 Ti -0.00770 -0.03694 -0.00371 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.196967 0.011974 20.164772 ( 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 -0.010253 0.069154 23.321492 ( 0.0000, 0.0000, 0.0000) 9 O 3.196722 0.003910 22.720570 ( 0.0000, 0.0000, 0.0000) 10 O 1.253164 1.553444 21.388629 ( 0.0000, 0.0000, 0.0000) 11 O 5.139232 1.553638 21.383880 ( 0.0000, 0.0000, 0.0000) 12 O -0.003984 0.011402 25.812825 ( 0.0000, 0.0000, 0.0000) 13 O 4.417160 1.551572 24.679213 ( 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 3.196885 3.094420 20.164807 ( 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 -0.010592 3.035571 23.327413 ( 0.0000, 0.0000, 0.0000) 23 O 3.196668 3.103493 22.722454 ( 0.0000, 0.0000, 0.0000) 24 O 1.238531 4.660622 21.420685 ( 0.0000, 0.0000, 0.0000) 25 O 5.155568 4.662476 21.416397 ( 0.0000, 0.0000, 0.0000) 26 O -0.003985 3.080645 25.821250 ( 0.0000, 0.0000, 0.0000) 27 O 4.406359 4.663508 24.667209 ( 0.0000, 0.0000, 0.0000) 28 O 1.985988 4.664216 24.667215 ( 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 3.196654 6.216541 20.163613 ( 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 -0.001982 6.217033 23.420966 ( 0.0000, 0.0000, 0.0000) 38 O 3.197380 6.216633 22.607096 ( 0.0000, 0.0000, 0.0000) 39 O 1.238807 7.769675 21.418519 ( 0.0000, 0.0000, 0.0000) 40 O 5.155393 7.768517 21.415312 ( 0.0000, 0.0000, 0.0000) 41 O -0.002897 6.207781 25.974560 ( 0.0000, 0.0000, 0.0000) 42 O 4.405112 7.769052 24.668347 ( 0.0000, 0.0000, 0.0000) 43 O 1.986234 7.769010 24.666434 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001852 0.006734 21.424443 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196613 1.553302 21.460151 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193969 -0.001912 24.922060 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005637 1.546060 24.646037 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001904 3.099248 21.425369 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197001 4.622325 21.423012 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194597 3.107930 24.916344 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000550 6.215901 21.450115 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196984 7.810350 21.422579 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196619 6.216500 24.449401 ( 0.0000, 0.0000, 0.0000) 69 O 3.195124 3.097494 26.608697 ( 0.0000, 0.0000, 0.0000) 70 O 3.193457 0.008929 26.613694 ( 0.0000, 0.0000, 0.0000) 71 O 1.967867 1.551846 24.682308 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002028 7.707323 24.885705 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001571 4.695955 24.891317 ( 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 15:47:40 -3.23 +inf -534.269008 3 1 iter: 2 15:48:42 -2.13 -2.44 -558.810717 4 1 iter: 3 15:49:43 -2.36 -1.47 -534.265641 4 1 iter: 4 15:50:45 -2.83 -2.46 -534.043364 3 1 iter: 5 15:51:42 -3.54 -3.19 -534.031409 3 1 iter: 6 15:52:40 -4.06 -3.41 -534.029359 3 1 iter: 7 15:53:41 -4.59 -3.66 -534.027942 3 1 iter: 8 15:54:42 -4.91 -3.63 -534.026902 2 1 iter: 9 15:55:43 -5.02 -3.63 -534.028363 2 1 iter: 10 15:56:45 -5.60 -3.72 -534.026917 2 1 iter: 11 15:57:46 -5.64 -3.88 -534.027041 2 1 iter: 12 15:58:47 -5.98 -3.81 -534.027093 2 1 iter: 13 15:59:48 -6.02 -4.11 -534.027000 2 1 iter: 14 16:00:49 -6.23 -3.97 -534.026163 2 1 iter: 15 16:01:50 -6.48 -4.11 -534.026592 2 1 iter: 16 16:02:51 -6.82 -4.55 -534.026542 2 1 iter: 17 16:03:52 -7.01 -4.47 -534.026458 2 1 iter: 18 16:04:53 -7.26 -4.74 -534.026536 2 1 iter: 19 16:05:54 -7.60 -4.61 -534.026513 2 1 Converged after 19 iterations. Dipole moment: (-57.084396, -56.546737, -0.315967) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.425301 Potential: -584.797624 External: +0.000000 XC: -393.028073 Entropy (-ST): -1.785970 Local: +24.266868 -------------------------- Free energy: -534.919498 Extrapolated: -534.026513 Dipole-layer corrected work functions: 5.685761, 6.644378 eV Fermi level: -6.16507 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27405 0.49890 0 337 -6.18604 0.36815 0 338 -6.12804 0.27231 0 339 -6.11108 0.24547 1 336 -6.23063 0.43885 1 337 -6.19677 0.38573 1 338 -6.16482 0.33292 1 339 -6.12243 0.26333 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=337, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.01555 -0.34778 1 O 0.00028 0.00993 0.48946 2 O -0.46015 -0.00002 -0.66389 3 O 0.46025 -0.00004 -0.66375 4 O -0.00134 -0.01108 -0.02942 5 O 0.00374 -0.01596 0.26221 6 O 0.00763 -0.00068 -0.05505 7 O -0.00770 -0.00070 -0.05563 8 O 0.00814 0.00706 0.00568 9 O -0.00103 0.00250 0.00964 10 O 0.00305 0.00138 -0.01071 11 O -0.00573 -0.00026 -0.00217 12 O -0.00634 -0.02767 0.01466 13 O -0.00944 -0.00613 0.01438 14 O 0.00001 -0.01638 -0.34846 15 O 0.00027 -0.01016 0.48924 16 O -0.45882 -0.00165 -0.66619 17 O 0.45893 -0.00167 -0.66608 18 O -0.00084 0.01673 -0.02945 19 O 0.00422 0.01066 0.26970 20 O -0.02826 -0.00398 -0.03372 21 O 0.02752 -0.00417 -0.03539 22 O 0.00907 0.01084 0.02613 23 O -0.00107 -0.01086 0.01376 24 O -0.01065 0.00813 0.00892 25 O 0.01305 0.00715 0.02745 26 O -0.01477 0.00135 0.04080 27 O -0.01281 0.00237 0.01759 28 O 0.00425 -0.00211 0.01205 29 O 0.00004 -0.00164 -0.38937 30 O 0.00037 0.00068 0.43769 31 O -0.45873 0.00163 -0.66605 32 O 0.45883 0.00163 -0.66594 33 O -0.00024 -0.00107 0.00240 34 O 0.00397 -0.00809 0.51059 35 O -0.02815 0.00211 -0.03347 36 O 0.02741 0.00239 -0.03517 37 O 0.00188 0.00183 -0.00193 38 O -0.00086 0.00002 0.02118 39 O -0.01049 -0.00710 0.01228 40 O 0.01283 -0.00724 0.02774 41 O 0.00665 -0.00474 -0.01526 42 O -0.00659 0.00087 0.01314 43 O 0.00327 -0.00389 0.01515 44 O 0.00010 0.00796 1.42023 45 O 0.00008 -0.00736 1.42009 46 O -0.00003 0.00017 1.41200 47 Ru 0.00007 -0.00494 1.64528 48 Ru -0.00041 -0.00009 -2.39869 49 Ru -0.00069 0.02321 0.19149 50 Ru -0.00034 0.00309 -0.39445 51 Ru 0.00083 0.00687 0.00890 52 Ru -0.00351 -0.00369 0.00878 53 Ru -0.00121 -0.01381 0.02551 54 Ru -0.00382 -0.01069 0.01011 55 Ru 0.00010 0.00473 1.64685 56 Ru -0.00032 0.02523 -2.37172 57 Ru -0.00081 -0.02682 0.19184 58 Ru 0.00002 0.11404 -0.29807 59 Ru 0.00037 -0.00520 0.01303 60 Ru -0.00020 -0.03151 0.00383 61 Ru -0.00540 0.00394 0.01994 62 Ru 0.00002 -0.00020 1.67497 63 Ru -0.00038 -0.02540 -2.37137 64 Ru -0.00129 -0.00124 0.29258 65 Ru 0.00032 -0.11501 -0.30185 66 Ru 0.00123 0.00060 -0.01232 67 Ru 0.00032 0.03061 0.00468 68 Ru -0.00360 0.00302 0.04313 69 O -0.00528 0.02364 0.02462 70 O -0.00284 -0.03263 0.02593 71 O 0.00165 -0.01412 0.01010 72 Ti -0.00133 0.00135 -0.01610 73 Ti -0.00410 -0.03710 -0.00179 Writing to Ti-AC2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.553 2.552 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 294.419 294.419 1.0% | Hamiltonian: 12.681 0.003 0.0% | Atomic: 1.638 0.020 0.0% | XC Correction: 1.618 1.618 0.0% | Calculate atomic Hamiltonians: 0.200 0.200 0.0% | Communicate: 5.460 5.460 0.0% | Hartree integrate/restrict: 0.088 0.088 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.156 1.255 0.0% | Communicate bwd 0: 0.349 0.349 0.0% | Communicate bwd 1: 0.381 0.381 0.0% | Communicate fwd 0: 0.332 0.332 0.0% | Communicate fwd 1: 0.401 0.401 0.0% | fft: 0.205 0.205 0.0% | fft2: 0.234 0.234 0.0% | XC 3D grid: 2.121 2.121 0.0% | vbar: 0.015 0.015 0.0% | LCAO initialization: 55.244 6.196 0.0% | LCAO eigensolver: 27.969 0.027 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 9.034 9.034 0.0% | Orbital Layouts: 18.830 18.830 0.1% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.076 0.076 0.0% | LCAO to grid: 16.684 16.684 0.1% | Set positions (LCAO WFS): 4.395 3.655 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: 0.415 0.415 0.0% | mktci: 0.318 0.318 0.0% | Redistribute: 0.027 0.027 0.0% | SCF-cycle: 29276.580 1.203 0.0% | Davidson: 28786.024 4649.728 15.1% |-----| Apply hamiltonian: 634.360 634.360 2.1% || Subspace diag: 4393.322 0.295 0.0% | calc_h_matrix: 1625.587 1117.982 3.6% || Apply hamiltonian: 507.605 507.605 1.7% || diagonalize: 246.799 246.799 0.8% | rotate_psi: 2520.641 2520.641 8.2% |--| calc. matrices: 11758.436 8277.034 26.9% |----------| Apply hamiltonian: 3481.402 3481.402 11.3% |----| diagonalize: 2306.056 2306.056 7.5% |--| rotate_psi: 5044.122 5044.122 16.4% |------| Density: 62.789 0.017 0.0% | Atomic density matrices: 8.408 8.408 0.0% | Mix: 2.300 2.300 0.0% | Multipole moments: 0.504 0.504 0.0% | Pseudo density: 51.561 51.548 0.2% | Symmetrize density: 0.013 0.013 0.0% | Hamiltonian: 293.328 0.079 0.0% | Atomic: 37.602 0.477 0.0% | XC Correction: 37.125 37.125 0.1% | Calculate atomic Hamiltonians: 4.648 4.648 0.0% | Communicate: 127.450 127.450 0.4% | Hartree integrate/restrict: 2.070 2.070 0.0% | Poisson: 73.001 29.182 0.1% | Communicate bwd 0: 8.030 8.030 0.0% | Communicate bwd 1: 8.635 8.635 0.0% | Communicate fwd 0: 7.540 7.540 0.0% | Communicate fwd 1: 9.209 9.209 0.0% | fft: 4.862 4.862 0.0% | fft2: 5.543 5.543 0.0% | XC 3D grid: 48.130 48.130 0.2% | vbar: 0.349 0.349 0.0% | Orthonormalize: 133.235 0.021 0.0% | calc_s_matrix: 22.206 22.206 0.1% | inverse-cholesky: 59.336 59.336 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 51.670 51.670 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1104.382 1104.382 3.6% || ------------------------------------------------------------------- Total: 30745.887 100.0% Memory usage: 502.53 MiB Date: Tue Aug 22 16:06:14 2023