___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node430.cluster Date: Wed Nov 24 23:56:20 2021 Arch: x86_64 Pid: 25538 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: 83.81 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 Ru O Ti O O O Ti O Ru O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192223 -0.000273 20.171778 ( 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 0.068245 0.033961 23.377740 ( 0.0000, 0.0000, 0.0000) 9 O 3.182554 0.032022 22.718241 ( 0.0000, 0.0000, 0.0000) 10 O 1.244279 1.554316 21.388175 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.554344 21.421789 ( 0.0000, 0.0000, 0.0000) 12 O 0.133322 0.009208 25.782640 ( 0.0000, 0.0000, 0.0000) 13 O 4.461435 1.555030 24.592405 ( 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 3.192193 3.108995 20.171937 ( 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 0.068462 3.074342 23.377682 ( 0.0000, 0.0000, 0.0000) 23 O 3.182272 3.076563 22.717307 ( 0.0000, 0.0000, 0.0000) 24 O 1.236123 4.663071 21.409013 ( 0.0000, 0.0000, 0.0000) 25 O 5.144510 4.650656 21.432190 ( 0.0000, 0.0000, 0.0000) 26 O 0.134776 3.099223 25.785596 ( 0.0000, 0.0000, 0.0000) 27 O 4.450981 4.640717 24.592144 ( 0.0000, 0.0000, 0.0000) 28 O 1.998374 4.682946 24.614540 ( 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 3.204165 6.217448 20.182013 ( 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 0.012298 6.217986 23.365000 ( 0.0000, 0.0000, 0.0000) 38 O 3.192625 6.217028 22.710568 ( 0.0000, 0.0000, 0.0000) 39 O 1.236201 7.772084 21.408994 ( 0.0000, 0.0000, 0.0000) 40 O 5.144416 7.784434 21.432168 ( 0.0000, 0.0000, 0.0000) 41 O 0.003138 6.216907 25.814199 ( 0.0000, 0.0000, 0.0000) 42 O 4.450177 7.793697 24.593949 ( 0.0000, 0.0000, 0.0000) 43 O 1.999031 7.751599 24.617311 ( 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 -0.000177 0.004969 21.423704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182350 1.554239 21.432604 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.242969 0.018029 24.760681 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.030854 1.555053 24.737207 ( 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 -0.000099 3.103809 21.423591 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184540 4.668054 21.448985 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.242174 3.092076 24.760342 ( 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 -0.011664 6.217563 21.415716 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184506 7.767018 21.449064 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.028894 7.760957 24.677191 ( 0.0000, 0.0000, 0.0000) 69 O 2.897494 2.823451 26.394774 ( 0.0000, 0.0000, 0.0000) 70 O 2.897006 0.285831 26.395060 ( 0.0000, 0.0000, 0.0000) 71 O 1.998374 1.582946 24.614540 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.206120 6.217839 24.829748 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.028857 4.672997 24.677563 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:58:19 +0.45 +inf -687.605339 3 1 iter: 2 23:59:19 +1.79 -1.02 -1922.242420 37 1 iter: 3 00:00:18 +0.11 -0.64 -582.818524 37 1 iter: 4 00:01:18 +1.12 -1.11 -650.436695 37 1 iter: 5 00:02:17 +1.08 -1.09 -625.377882 4 1 iter: 6 00:03:17 +0.49 -1.17 -589.502682 37 1 iter: 7 00:04:16 -0.32 -1.27 -549.197450 35 1 iter: 8 00:05:15 -0.98 -1.33 -549.265700 35 1 iter: 9 00:06:15 -0.51 -1.33 -548.811365 36 1 iter: 10 00:07:14 -0.85 -1.38 -538.301747 3 1 iter: 11 00:08:14 -1.02 -1.45 -537.058733 3 1 iter: 12 00:09:14 -1.19 -1.49 -534.342931 3 1 iter: 13 00:10:13 -1.58 -1.55 -533.895649 4 1 iter: 14 00:11:12 -1.64 -1.58 -537.795226 3 1 iter: 15 00:12:12 -1.55 -1.55 -546.802646 4 1 iter: 16 00:13:11 -1.79 -1.46 -533.701219 4 1 iter: 17 00:14:10 -1.91 -1.69 -535.718357 4 1 iter: 18 00:15:10 -2.03 -1.75 -532.987532 4 1 iter: 19 00:16:09 -2.26 -1.98 -532.777250 4 1 iter: 20 00:17:08 -2.55 -2.14 -532.541000 4 1 iter: 21 00:18:08 -2.70 -2.29 -532.693753 3 1 iter: 22 00:19:07 -2.82 -2.30 -532.714934 3 1 iter: 23 00:20:06 -3.35 -2.25 -532.462785 3 1 iter: 24 00:21:06 -3.30 -2.51 -532.430875 3 1 iter: 25 00:22:05 -3.21 -2.59 -532.435943 3 1 iter: 26 00:23:04 -3.37 -2.58 -532.422696 3 1 iter: 27 00:24:04 -3.68 -2.58 -532.407388 3 1 iter: 28 00:25:04 -3.95 -2.78 -532.395480 3 1 iter: 29 00:26:03 -4.08 -2.86 -532.395428 3 1 iter: 30 00:27:02 -4.12 -2.89 -532.417207 3 1 iter: 31 00:28:01 -4.52 -2.81 -532.399334 3 1 iter: 32 00:29:01 -4.55 -3.00 -532.397061 3 1 iter: 33 00:30:00 -4.79 -3.01 -532.409064 3 1 iter: 34 00:30:59 -4.88 -2.96 -532.400117 3 1 iter: 35 00:31:58 -4.82 -3.10 -532.398500 2 1 iter: 36 00:32:58 -5.14 -3.23 -532.403953 3 1 iter: 37 00:33:57 -4.96 -3.15 -532.399926 3 1 iter: 38 00:34:57 -5.20 -3.27 -532.395998 3 1 iter: 39 00:35:56 -5.46 -3.42 -532.401120 3 1 iter: 40 00:36:56 -5.47 -3.52 -532.397337 3 1 iter: 41 00:37:55 -5.38 -3.49 -532.396947 2 1 iter: 42 00:38:55 -5.62 -3.58 -532.397691 2 1 iter: 43 00:39:54 -5.74 -3.81 -532.396727 2 1 iter: 44 00:40:54 -5.76 -3.70 -532.395605 3 1 iter: 45 00:41:54 -6.05 -3.89 -532.398024 3 1 iter: 46 00:42:53 -6.44 -3.93 -532.396872 2 1 iter: 47 00:43:52 -6.44 -4.06 -532.397064 2 1 iter: 48 00:44:51 -6.19 -4.16 -532.397488 2 1 iter: 49 00:45:51 -6.56 -4.02 -532.396834 2 1 iter: 50 00:46:50 -6.73 -4.28 -532.396855 2 1 iter: 51 00:47:49 -7.10 -4.28 -532.397453 2 1 iter: 52 00:48:48 -6.91 -4.24 -532.396213 2 1 iter: 53 00:49:48 -7.11 -4.26 -532.396773 2 1 iter: 54 00:50:47 -7.36 -4.54 -532.396805 2 1 iter: 55 00:51:47 -7.51 -4.61 -532.396625 2 1 Converged after 55 iterations. Dipole moment: (-79.198076, -60.798803, -0.125312) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +425.123462 Potential: -586.609508 External: +0.000000 XC: -394.306133 Entropy (-ST): -1.724578 Local: +24.257842 -------------------------- Free energy: -533.258914 Extrapolated: -532.396625 Dipole-layer corrected work functions: 5.685184, 6.065369 eV Fermi level: -5.87528 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -5.97530 0.48740 0 337 -5.96127 0.46843 0 338 -5.83216 0.26256 0 339 -5.80864 0.22621 1 336 -5.96639 0.47549 1 337 -5.89364 0.36386 1 338 -5.86266 0.31233 1 339 -5.80356 0.21868 Gap: 0.022 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 -0.00023 -0.00059 -0.30734 1 O 0.00466 0.00276 0.48669 2 O -0.45275 -0.00058 -0.65950 3 O 0.45783 -0.00050 -0.66355 4 O 0.03131 -0.07006 0.02168 5 O -0.05417 -0.02559 0.29882 6 O -0.02674 -0.00454 -0.01148 7 O 0.01753 -0.00395 -0.04252 8 O -0.38493 -0.36508 0.23194 9 O 0.14048 -0.13729 -0.20214 10 O -0.05052 0.03522 -0.06275 11 O 0.01548 0.02569 0.00014 12 O -0.67321 -0.35691 -0.72054 13 O 0.77021 -0.05544 0.34659 14 O -0.00459 -0.01563 -0.34726 15 O 0.00373 -0.00768 0.46773 16 O -0.45338 0.00079 -0.66760 17 O 0.45425 -0.00251 -0.66661 18 O 0.02984 0.06619 0.04624 19 O -0.04494 0.02705 0.34747 20 O -0.03836 -0.01286 -0.02896 21 O 0.03731 0.00565 -0.02748 22 O -0.37174 -0.08094 -0.75630 23 O 0.16364 0.16288 -0.17128 24 O 0.03924 0.02820 0.01267 25 O -0.04723 0.01297 -0.01005 26 O -0.59015 0.39363 0.76553 27 O -0.11052 0.68725 0.77498 28 O 0.59646 1.04563 0.57446 29 O 0.00130 0.02393 -0.35411 30 O -0.00949 0.00117 0.51376 31 O -0.45525 -0.00110 -0.66276 32 O 0.45747 0.00159 -0.66323 33 O -0.00725 0.01054 -0.07844 34 O -0.06121 0.02598 0.30381 35 O -0.02500 0.01654 -0.02319 36 O 0.02714 -0.00072 -0.01858 37 O -0.06434 0.44399 -0.50350 38 O 0.07997 0.02954 0.78503 39 O -0.02957 -0.06070 0.01747 40 O 0.01710 -0.07065 -0.00847 41 O -0.08226 -0.31462 0.29103 42 O 0.00459 -0.75617 0.99030 43 O 0.48792 -1.20762 0.75480 44 O 0.00750 -0.00284 1.41214 45 O 0.00671 0.00459 1.40585 46 O -0.00179 -0.00257 1.41903 47 Ru -0.00208 0.00037 1.62035 48 Ru -0.01855 0.00973 -2.38158 49 Ru -0.00213 -0.03413 0.28463 50 Ru 0.02061 0.03593 -0.33170 51 Ru 0.01706 0.03586 0.11565 52 Ru -0.07162 -0.00886 0.10925 53 Ru -0.73503 -0.19119 -0.38713 54 Ru 1.01881 0.79199 -0.92295 55 Ru -0.00208 0.00267 1.63353 56 Ru -0.00234 -0.00984 -2.38890 57 Ru 0.00089 0.04481 0.28935 58 Ru 0.01720 -0.02755 -0.31324 59 Ru -0.04319 -0.17974 -0.01537 60 Ru 0.00668 -0.14895 0.07110 61 Ru -0.79240 0.65554 -0.19543 62 Ru -0.00210 -0.00157 1.63403 63 Ru -0.00481 0.00285 -2.39727 64 Ru 0.02946 -0.00894 0.35063 65 Ru 0.00780 -0.02567 -0.33426 66 Ru 0.04903 0.09809 -0.14230 67 Ru -0.00299 0.16162 0.04397 68 Ru 0.27166 0.31958 -0.30827 69 O 0.77390 0.80357 1.03226 70 O 0.58578 -0.72081 1.15459 71 O -0.90496 -0.47348 -1.86757 72 Ti -0.32961 -0.29114 -3.41192 73 Ti 0.06707 -0.29851 1.53607 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O Ti O OTi O O O Ru O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192587 -0.001088 20.172030 ( 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 0.063770 0.029716 23.380436 ( 0.0000, 0.0000, 0.0000) 9 O 3.184187 0.030425 22.715890 ( 0.0000, 0.0000, 0.0000) 10 O 1.243692 1.554726 21.387445 ( 0.0000, 0.0000, 0.0000) 11 O 5.148551 1.554642 21.421791 ( 0.0000, 0.0000, 0.0000) 12 O 0.125494 0.005058 25.774262 ( 0.0000, 0.0000, 0.0000) 13 O 4.470391 1.554385 24.596435 ( 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 3.192540 3.109764 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 0.064139 3.073401 23.368888 ( 0.0000, 0.0000, 0.0000) 23 O 3.184175 3.078457 22.715316 ( 0.0000, 0.0000, 0.0000) 24 O 1.236579 4.663399 21.409160 ( 0.0000, 0.0000, 0.0000) 25 O 5.143960 4.650807 21.432073 ( 0.0000, 0.0000, 0.0000) 26 O 0.127915 3.103800 25.794497 ( 0.0000, 0.0000, 0.0000) 27 O 4.449696 4.648708 24.601155 ( 0.0000, 0.0000, 0.0000) 28 O 2.005309 4.695104 24.621219 ( 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 3.204080 6.217571 20.181101 ( 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 0.011550 6.223148 23.359145 ( 0.0000, 0.0000, 0.0000) 38 O 3.193555 6.217372 22.719696 ( 0.0000, 0.0000, 0.0000) 39 O 1.235857 7.771378 21.409197 ( 0.0000, 0.0000, 0.0000) 40 O 5.144615 7.783613 21.432069 ( 0.0000, 0.0000, 0.0000) 41 O 0.002181 6.213249 25.817583 ( 0.0000, 0.0000, 0.0000) 42 O 4.450231 7.784904 24.605464 ( 0.0000, 0.0000, 0.0000) 43 O 2.004704 7.737557 24.626087 ( 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 0.000021 0.005386 21.425049 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181517 1.554136 21.433874 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.234423 0.015806 24.756179 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.042700 1.564262 24.726475 ( 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 -0.000601 3.101719 21.423413 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184618 4.666323 21.449812 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.232960 3.099698 24.758070 ( 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 -0.011094 6.218703 21.414061 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184471 7.768897 21.449575 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.032052 7.764673 24.673607 ( 0.0000, 0.0000, 0.0000) 69 O 2.906493 2.832795 26.406776 ( 0.0000, 0.0000, 0.0000) 70 O 2.903817 0.277450 26.408485 ( 0.0000, 0.0000, 0.0000) 71 O 1.987852 1.577441 24.592825 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.202287 6.214454 24.790076 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.029637 4.669526 24.695424 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:54:02 -1.77 +inf -533.701435 4 1 iter: 2 00:55:02 -1.52 -2.14 -604.711917 4 1 iter: 3 00:56:01 -1.82 -1.24 -533.675548 3 1 iter: 4 00:57:01 -2.47 -2.13 -532.908460 3 1 iter: 5 00:58:00 -2.86 -2.67 -532.884803 3 1 iter: 6 00:58:59 -3.39 -2.89 -532.860890 3 1 iter: 7 00:59:59 -3.86 -2.93 -532.853812 3 1 iter: 8 01:00:58 -3.69 -3.09 -532.863920 3 1 iter: 9 01:01:58 -4.26 -2.69 -532.839038 2 1 iter: 10 01:02:57 -4.33 -2.86 -532.829753 3 1 iter: 11 01:03:57 -4.42 -3.23 -532.829066 3 1 iter: 12 01:04:56 -4.38 -3.09 -532.827163 2 1 iter: 13 01:05:56 -4.43 -3.46 -532.834878 3 1 iter: 14 01:06:55 -5.07 -3.32 -532.828662 2 1 iter: 15 01:07:55 -5.05 -3.47 -532.831015 3 1 iter: 16 01:08:54 -5.17 -3.39 -532.828253 3 1 iter: 17 01:09:54 -5.50 -3.57 -532.829670 2 1 iter: 18 01:10:54 -5.93 -3.75 -532.827840 2 1 iter: 19 01:11:53 -6.28 -3.95 -532.828326 2 1 iter: 20 01:12:53 -6.16 -3.92 -532.828661 2 1 iter: 21 01:13:52 -6.02 -4.07 -532.827876 2 1 iter: 22 01:14:52 -6.28 -4.18 -532.828405 2 1 iter: 23 01:15:51 -6.49 -4.38 -532.828078 2 1 iter: 24 01:16:50 -6.50 -4.46 -532.827946 2 1 iter: 25 01:17:50 -7.04 -4.42 -532.828071 2 1 iter: 26 01:18:49 -7.39 -4.33 -532.828226 2 1 iter: 27 01:19:49 -7.90 -4.64 -532.828078 2 1 Converged after 27 iterations. Dipole moment: (-79.252788, -60.076548, -0.160789) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.357969 Potential: -585.532812 External: +0.000000 XC: -394.141029 Entropy (-ST): -1.709199 Local: +24.342393 -------------------------- Free energy: -533.682678 Extrapolated: -532.828078 Dipole-layer corrected work functions: 5.684025, 6.171844 eV Fermi level: -5.92793 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.02383 0.48194 0 337 -6.01437 0.46905 0 338 -5.88941 0.26991 0 339 -5.85956 0.22361 1 336 -6.01897 0.47539 1 337 -5.94472 0.36125 1 338 -5.91445 0.31089 1 339 -5.85792 0.22119 Gap: 0.022 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 -0.00097 0.00085 -0.31205 1 O 0.00385 0.00401 0.49526 2 O -0.45157 -0.00057 -0.65632 3 O 0.45600 -0.00049 -0.66003 4 O 0.02087 -0.06275 0.03678 5 O -0.04872 -0.02184 0.30214 6 O -0.02504 -0.00307 -0.01053 7 O 0.01668 -0.00313 -0.04010 8 O -0.31583 -0.31084 0.18712 9 O 0.11433 -0.15399 -0.15350 10 O -0.03819 0.01242 -0.03784 11 O -0.00382 0.00654 -0.00170 12 O -0.63085 -0.25574 -0.81253 13 O 0.40830 0.02571 0.32378 14 O -0.00430 -0.01843 -0.35452 15 O 0.00272 -0.00932 0.47721 16 O -0.45165 0.00128 -0.66477 17 O 0.45253 -0.00190 -0.66390 18 O 0.02022 0.05689 0.06296 19 O -0.04505 0.01886 0.34528 20 O -0.03526 -0.01161 -0.03135 21 O 0.03339 0.00642 -0.03003 22 O -0.31201 -0.04460 -0.59560 23 O 0.13098 0.16163 -0.11756 24 O 0.03984 0.02789 0.01011 25 O -0.04508 0.01852 -0.01809 26 O -0.49975 0.39551 0.66766 27 O -0.06487 0.49929 0.71759 28 O 0.33406 0.81862 0.51729 29 O 0.00081 0.02515 -0.36037 30 O -0.00958 0.00102 0.51572 31 O -0.45402 -0.00148 -0.65991 32 O 0.45585 0.00085 -0.66041 33 O -0.01037 0.00719 -0.05128 34 O -0.05934 0.03084 0.28832 35 O -0.02234 0.01472 -0.02490 36 O 0.02391 -0.00205 -0.02074 37 O -0.05981 0.41752 -0.39741 38 O 0.06983 0.01697 0.72120 39 O -0.00469 -0.04403 0.01339 40 O 0.00593 -0.04875 -0.01585 41 O -0.03788 -0.23835 0.16792 42 O 0.02277 -0.52413 0.93069 43 O 0.25983 -0.90057 0.68426 44 O 0.00689 -0.00304 1.41593 45 O 0.00607 0.00491 1.40865 46 O -0.00198 -0.00255 1.42284 47 Ru -0.00207 0.00058 1.62060 48 Ru -0.01672 0.01060 -2.37340 49 Ru -0.00065 -0.04150 0.28685 50 Ru 0.02065 0.03475 -0.33251 51 Ru -0.02106 -0.00491 0.08615 52 Ru -0.01861 0.00137 0.02654 53 Ru -0.46925 -0.10579 0.18144 54 Ru 0.61455 0.52199 -0.84844 55 Ru -0.00191 0.00255 1.63547 56 Ru -0.00171 -0.01183 -2.38035 57 Ru 0.00281 0.05264 0.29317 58 Ru 0.01786 -0.02943 -0.32191 59 Ru -0.05288 -0.08524 -0.07243 60 Ru 0.02844 -0.11922 -0.01993 61 Ru -0.51331 0.29882 0.18475 62 Ru -0.00215 -0.00147 1.63529 63 Ru -0.00406 0.00413 -2.38888 64 Ru 0.03027 -0.00967 0.36016 65 Ru 0.00905 -0.02240 -0.33518 66 Ru 0.03050 0.04908 -0.08461 67 Ru 0.02461 0.14253 -0.04439 68 Ru 0.12211 0.06861 -0.13671 69 O 0.76746 0.73556 0.46644 70 O 0.63087 -0.68744 0.50441 71 O -0.52051 -0.27103 -1.52856 72 Ti -0.11991 -0.22228 -3.21137 73 Ti -0.02849 -0.16890 1.53628 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O Ru O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192853 -0.001869 20.172474 ( 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 0.059811 0.025830 23.382785 ( 0.0000, 0.0000, 0.0000) 9 O 3.185621 0.028534 22.713955 ( 0.0000, 0.0000, 0.0000) 10 O 1.243210 1.554897 21.386958 ( 0.0000, 0.0000, 0.0000) 11 O 5.148518 1.554738 21.421771 ( 0.0000, 0.0000, 0.0000) 12 O 0.117660 0.001818 25.764284 ( 0.0000, 0.0000, 0.0000) 13 O 4.475717 1.554641 24.600457 ( 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 3.192797 3.110475 20.173240 ( 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 0.060235 3.072821 23.361400 ( 0.0000, 0.0000, 0.0000) 23 O 3.185820 3.080457 22.713821 ( 0.0000, 0.0000, 0.0000) 24 O 1.237072 4.663744 21.409287 ( 0.0000, 0.0000, 0.0000) 25 O 5.143401 4.651031 21.431856 ( 0.0000, 0.0000, 0.0000) 26 O 0.121665 3.108690 25.802828 ( 0.0000, 0.0000, 0.0000) 27 O 4.448859 4.655026 24.610073 ( 0.0000, 0.0000, 0.0000) 28 O 2.009641 4.705401 24.627660 ( 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 3.203954 6.217662 20.180446 ( 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 0.010807 6.228332 23.354150 ( 0.0000, 0.0000, 0.0000) 38 O 3.194426 6.217591 22.728664 ( 0.0000, 0.0000, 0.0000) 39 O 1.235780 7.770821 21.409366 ( 0.0000, 0.0000, 0.0000) 40 O 5.144697 7.782993 21.431879 ( 0.0000, 0.0000, 0.0000) 41 O 0.001679 6.210243 25.819754 ( 0.0000, 0.0000, 0.0000) 42 O 4.450498 7.778245 24.617019 ( 0.0000, 0.0000, 0.0000) 43 O 2.008091 7.726185 24.634603 ( 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 -0.000210 0.005356 21.426137 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181246 1.554145 21.434266 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.228417 0.014432 24.757989 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050609 1.570923 24.715926 ( 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 -0.001247 3.100593 21.422560 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184953 4.664825 21.449635 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.226399 3.103666 24.760065 ( 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 -0.010702 6.219348 21.412971 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184755 7.770674 21.449094 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033677 7.765714 24.671785 ( 0.0000, 0.0000, 0.0000) 69 O 2.915989 2.841943 26.412977 ( 0.0000, 0.0000, 0.0000) 70 O 2.911585 0.268923 26.415219 ( 0.0000, 0.0000, 0.0000) 71 O 1.981121 1.573934 24.573662 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.200644 6.211652 24.750208 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.029358 4.667339 24.714423 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:22:04 -1.88 +inf -534.329075 4 1 iter: 2 01:23:04 -1.38 -2.09 -624.338450 37 1 iter: 3 01:24:04 -1.70 -1.17 -533.767830 36 1 iter: 4 01:25:04 -2.38 -2.25 -533.230664 2 1 iter: 5 01:26:04 -2.87 -2.84 -533.222500 3 1 iter: 6 01:27:03 -3.46 -2.95 -533.209960 3 1 iter: 7 01:28:03 -3.78 -2.94 -533.193053 3 1 iter: 8 01:29:02 -3.72 -3.03 -533.185744 3 1 iter: 9 01:30:02 -4.36 -2.77 -533.182685 2 1 iter: 10 01:31:01 -4.58 -2.81 -533.169938 3 1 iter: 11 01:32:01 -4.60 -3.03 -533.171384 3 1 iter: 12 01:33:00 -4.60 -2.94 -533.186730 3 1 iter: 13 01:33:59 -4.70 -2.83 -533.168013 3 1 iter: 14 01:34:59 -4.25 -3.02 -533.172941 3 1 iter: 15 01:35:58 -4.80 -3.33 -533.168132 3 1 iter: 16 01:36:58 -4.91 -3.49 -533.166129 3 1 iter: 17 01:37:57 -4.80 -3.28 -533.169324 2 1 iter: 18 01:38:57 -5.15 -3.51 -533.165547 3 1 iter: 19 01:39:56 -5.51 -3.80 -533.165342 2 1 iter: 20 01:40:56 -5.92 -3.83 -533.165630 2 1 iter: 21 01:41:55 -6.04 -3.94 -533.165379 2 1 iter: 22 01:42:55 -6.35 -3.98 -533.165440 2 1 iter: 23 01:43:54 -6.50 -4.14 -533.164944 2 1 iter: 24 01:44:54 -6.69 -4.03 -533.166118 2 1 iter: 25 01:45:54 -6.87 -4.08 -533.165531 2 1 iter: 26 01:46:53 -6.61 -4.21 -533.165454 2 1 iter: 27 01:47:52 -6.58 -4.24 -533.165248 2 1 iter: 28 01:48:52 -6.86 -4.49 -533.165507 2 1 iter: 29 01:49:51 -7.12 -4.60 -533.165147 2 1 iter: 30 01:50:51 -7.38 -4.44 -533.165405 2 1 iter: 31 01:51:50 -7.26 -4.67 -533.165443 2 1 iter: 32 01:52:50 -7.49 -4.59 -533.165378 2 1 Converged after 32 iterations. Dipole moment: (-79.032486, -59.457145, -0.181498) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.752795 Potential: -586.137455 External: +0.000000 XC: -394.314744 Entropy (-ST): -1.693818 Local: +24.380935 -------------------------- Free energy: -534.012287 Extrapolated: -533.165378 Dipole-layer corrected work functions: 5.684229, 6.234878 eV Fermi level: -5.95955 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.05234 0.47776 0 337 -6.04582 0.46882 0 338 -5.92529 0.27678 0 339 -5.88976 0.22151 1 336 -6.05025 0.47492 1 337 -5.97470 0.35853 1 338 -5.94508 0.30925 1 339 -5.89117 0.22360 Gap: 0.022 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 -0.00149 0.00178 -0.31175 1 O 0.00348 0.00492 0.49945 2 O -0.45227 -0.00061 -0.65667 3 O 0.45621 -0.00053 -0.66015 4 O 0.01361 -0.05201 0.03861 5 O -0.04580 -0.02045 0.30378 6 O -0.02545 -0.00187 -0.00887 7 O 0.01786 -0.00243 -0.03733 8 O -0.25428 -0.27068 0.13200 9 O 0.09286 -0.15388 -0.11308 10 O -0.03148 -0.00535 -0.02342 11 O -0.01378 -0.00950 -0.00971 12 O -0.56019 -0.16398 -0.77034 13 O 0.18817 0.06964 0.27750 14 O -0.00409 -0.02150 -0.35668 15 O 0.00215 -0.01066 0.48238 16 O -0.45177 0.00189 -0.66547 17 O 0.45254 -0.00114 -0.66473 18 O 0.01324 0.04644 0.06331 19 O -0.04562 0.01279 0.33595 20 O -0.03330 -0.00994 -0.03390 21 O 0.03099 0.00741 -0.03270 22 O -0.26437 -0.02594 -0.44005 23 O 0.10185 0.14816 -0.07837 24 O 0.03912 0.02917 0.00581 25 O -0.04174 0.02677 -0.02762 26 O -0.43208 0.35860 0.51968 27 O -0.03347 0.32896 0.65406 28 O 0.10699 0.54957 0.44975 29 O 0.00035 0.02617 -0.36147 30 O -0.00957 0.00098 0.51301 31 O -0.45452 -0.00200 -0.66054 32 O 0.45609 0.00012 -0.66111 33 O -0.01170 0.00602 -0.03005 34 O -0.05797 0.03265 0.27691 35 O -0.02112 0.01248 -0.02703 36 O 0.02235 -0.00355 -0.02324 37 O -0.05130 0.38928 -0.29291 38 O 0.06082 0.01179 0.56069 39 O 0.01344 -0.03124 0.00713 40 O -0.00535 -0.03515 -0.02561 41 O -0.01041 -0.17274 0.12807 42 O 0.01512 -0.33169 0.82756 43 O 0.09910 -0.62343 0.60601 44 O 0.00642 -0.00340 1.41577 45 O 0.00565 0.00538 1.40771 46 O -0.00216 -0.00242 1.42247 47 Ru -0.00207 0.00053 1.62057 48 Ru -0.01545 0.01104 -2.37461 49 Ru -0.00051 -0.04723 0.28466 50 Ru 0.02099 0.03314 -0.33642 51 Ru -0.03485 -0.02898 0.07054 52 Ru 0.00942 0.00444 -0.00069 53 Ru -0.24151 -0.12410 0.26908 54 Ru 0.31063 0.37422 -0.77753 55 Ru -0.00177 0.00242 1.63687 56 Ru -0.00110 -0.01355 -2.38096 57 Ru 0.00337 0.05856 0.29233 58 Ru 0.01826 -0.02879 -0.33318 59 Ru -0.05024 -0.02103 -0.09459 60 Ru 0.03702 -0.12174 -0.08399 61 Ru -0.28094 0.15555 0.21543 62 Ru -0.00213 -0.00130 1.63606 63 Ru -0.00342 0.00545 -2.38967 64 Ru 0.03054 -0.01029 0.36275 65 Ru 0.01009 -0.01954 -0.33856 66 Ru 0.02254 0.02127 -0.03892 67 Ru 0.03748 0.14953 -0.10656 68 Ru 0.03103 -0.05784 -0.05425 69 O 0.68290 0.67571 0.34920 70 O 0.59508 -0.65806 0.39049 71 O -0.24240 -0.15529 -1.27886 72 Ti 0.01683 -0.17769 -2.98291 73 Ti -0.07172 -0.11348 1.49575 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O Ru O Ou O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193052 -0.002571 20.172957 ( 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 0.056320 0.022143 23.384607 ( 0.0000, 0.0000, 0.0000) 9 O 3.186898 0.026523 22.712371 ( 0.0000, 0.0000, 0.0000) 10 O 1.242770 1.554864 21.386603 ( 0.0000, 0.0000, 0.0000) 11 O 5.148370 1.554644 21.421644 ( 0.0000, 0.0000, 0.0000) 12 O 0.110162 -0.000528 25.754250 ( 0.0000, 0.0000, 0.0000) 13 O 4.478852 1.555421 24.604171 ( 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 3.192990 3.111107 20.174048 ( 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 0.056624 3.072412 23.355293 ( 0.0000, 0.0000, 0.0000) 23 O 3.187227 3.082422 22.712688 ( 0.0000, 0.0000, 0.0000) 24 O 1.237590 4.664132 21.409368 ( 0.0000, 0.0000, 0.0000) 25 O 5.142844 4.651379 21.431502 ( 0.0000, 0.0000, 0.0000) 26 O 0.115773 3.113436 25.809873 ( 0.0000, 0.0000, 0.0000) 27 O 4.448336 4.659707 24.618849 ( 0.0000, 0.0000, 0.0000) 28 O 2.011502 4.713056 24.633722 ( 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 3.203805 6.217748 20.180001 ( 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 0.010120 6.233543 23.350087 ( 0.0000, 0.0000, 0.0000) 38 O 3.195250 6.217770 22.736182 ( 0.0000, 0.0000, 0.0000) 39 O 1.235916 7.770378 21.409466 ( 0.0000, 0.0000, 0.0000) 40 O 5.144644 7.782488 21.431550 ( 0.0000, 0.0000, 0.0000) 41 O 0.001463 6.207821 25.821682 ( 0.0000, 0.0000, 0.0000) 42 O 4.450661 7.773449 24.628090 ( 0.0000, 0.0000, 0.0000) 43 O 2.009802 7.717396 24.642762 ( 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 -0.000603 0.005044 21.427126 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181277 1.554185 21.434410 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.224763 0.012612 24.760479 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.055427 1.576372 24.705480 ( 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 -0.001895 3.100149 21.421409 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185404 4.663150 21.448678 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.222197 3.106383 24.762192 ( 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 -0.010370 6.219717 21.412356 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185202 7.772699 21.447832 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.034352 7.765396 24.670756 ( 0.0000, 0.0000, 0.0000) 69 O 2.925041 2.851029 26.418681 ( 0.0000, 0.0000, 0.0000) 70 O 2.919386 0.260130 26.421637 ( 0.0000, 0.0000, 0.0000) 71 O 1.977239 1.571514 24.556100 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.200501 6.209173 24.710285 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.028579 4.665596 24.734268 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:55:04 -1.93 +inf -534.333359 4 1 iter: 2 01:56:04 -1.52 -2.15 -604.284063 37 1 iter: 3 01:57:04 -1.81 -1.24 -533.718900 35 1 iter: 4 01:58:04 -2.55 -2.44 -533.488378 2 1 iter: 5 01:59:04 -3.04 -2.96 -533.483370 3 1 iter: 6 02:00:03 -3.59 -3.03 -533.469188 3 1 iter: 7 02:01:03 -3.89 -3.09 -533.461985 3 1 iter: 8 02:02:02 -3.88 -3.05 -533.446663 3 1 iter: 9 02:03:02 -3.99 -3.07 -533.459527 3 1 iter: 10 02:04:01 -4.26 -3.18 -533.454876 3 1 iter: 11 02:05:01 -4.53 -3.20 -533.446171 3 1 iter: 12 02:06:00 -4.66 -3.31 -533.451111 2 1 iter: 13 02:06:59 -4.75 -3.31 -533.450859 3 1 iter: 14 02:07:59 -5.02 -3.49 -533.447946 3 1 iter: 15 02:08:58 -5.30 -3.55 -533.446900 2 1 iter: 16 02:09:58 -5.56 -3.90 -533.447063 2 1 iter: 17 02:10:57 -5.68 -3.84 -533.445540 2 1 iter: 18 02:11:57 -6.24 -3.87 -533.447171 2 1 iter: 19 02:12:56 -6.35 -3.94 -533.446073 2 1 iter: 20 02:13:56 -6.44 -3.98 -533.445605 2 1 iter: 21 02:14:55 -6.50 -4.15 -533.446287 2 1 iter: 22 02:15:55 -6.62 -4.34 -533.446427 2 1 iter: 23 02:16:54 -7.00 -4.41 -533.446039 2 1 iter: 24 02:17:54 -7.03 -4.47 -533.446541 2 1 iter: 25 02:18:54 -7.32 -4.35 -533.446205 2 1 iter: 26 02:19:54 -7.50 -4.57 -533.446032 2 1 Converged after 26 iterations. Dipole moment: (-78.639669, -58.877482, -0.200202) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.713326 Potential: -587.167637 External: +0.000000 XC: -394.555895 Entropy (-ST): -1.680478 Local: +24.404413 -------------------------- Free energy: -534.286271 Extrapolated: -533.446032 Dipole-layer corrected work functions: 5.683955, 6.291351 eV Fermi level: -5.98765 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.07813 0.47461 0 337 -6.07388 0.46876 0 338 -5.95774 0.28384 0 339 -5.91644 0.21942 1 336 -6.07844 0.47505 1 337 -6.00137 0.35615 1 338 -5.97242 0.30800 1 339 -5.92128 0.22661 Gap: 0.022 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 -0.00179 0.00243 -0.30986 1 O 0.00329 0.00534 0.50360 2 O -0.45197 -0.00061 -0.65578 3 O 0.45551 -0.00049 -0.65910 4 O 0.00951 -0.04505 0.03658 5 O -0.04414 -0.02064 0.30503 6 O -0.02620 -0.00085 -0.00499 7 O 0.01928 -0.00179 -0.03265 8 O -0.21464 -0.24420 0.07386 9 O 0.08196 -0.15439 -0.08256 10 O -0.02953 -0.01629 -0.01251 11 O -0.01541 -0.02012 -0.01452 12 O -0.48755 -0.09313 -0.72602 13 O 0.05424 0.09209 0.23924 14 O -0.00392 -0.02415 -0.35700 15 O 0.00183 -0.01153 0.48753 16 O -0.45092 0.00249 -0.66493 17 O 0.45155 -0.00043 -0.66432 18 O 0.00933 0.03992 0.06056 19 O -0.04608 0.00799 0.32511 20 O -0.03214 -0.00838 -0.03342 21 O 0.02962 0.00837 -0.03240 22 O -0.23777 -0.02158 -0.31480 23 O 0.08504 0.14215 -0.05410 24 O 0.04052 0.03103 0.00394 25 O -0.04135 0.03346 -0.03370 26 O -0.40980 0.29950 0.45224 27 O -0.00828 0.21471 0.57569 28 O -0.02782 0.38754 0.42067 29 O -0.00009 0.02671 -0.36106 30 O -0.00950 0.00100 0.50879 31 O -0.45408 -0.00249 -0.65999 32 O 0.45542 -0.00054 -0.66064 33 O -0.01126 0.00603 -0.01975 34 O -0.05659 0.03326 0.27077 35 O -0.02085 0.01025 -0.02649 36 O 0.02194 -0.00508 -0.02304 37 O -0.03878 0.39368 -0.23798 38 O 0.05634 0.01138 0.38987 39 O 0.02496 -0.02181 0.00293 40 O -0.01429 -0.02634 -0.03270 41 O 0.00489 -0.11775 0.14000 42 O 0.06133 -0.21676 0.75550 43 O -0.03042 -0.43290 0.56470 44 O 0.00605 -0.00390 1.41688 45 O 0.00535 0.00592 1.40818 46 O -0.00234 -0.00221 1.42303 47 Ru -0.00208 0.00031 1.62203 48 Ru -0.01451 0.01121 -2.37161 49 Ru -0.00089 -0.05184 0.28306 50 Ru 0.02125 0.03063 -0.33872 51 Ru -0.03824 -0.04219 0.05698 52 Ru 0.02377 0.00573 -0.00971 53 Ru -0.10394 -0.13528 0.32938 54 Ru 0.07825 0.26215 -0.69733 55 Ru -0.00168 0.00222 1.63960 56 Ru -0.00053 -0.01514 -2.37701 57 Ru 0.00341 0.06341 0.29189 58 Ru 0.01830 -0.02671 -0.34181 59 Ru -0.04324 0.02095 -0.09539 60 Ru 0.03889 -0.13326 -0.14162 61 Ru -0.13722 0.07116 0.24591 62 Ru -0.00210 -0.00101 1.63833 63 Ru -0.00284 0.00683 -2.38589 64 Ru 0.03037 -0.01069 0.36644 65 Ru 0.01077 -0.01651 -0.33950 66 Ru 0.01811 0.00622 -0.00105 67 Ru 0.04264 0.15917 -0.15995 68 Ru -0.02662 -0.12813 0.00100 69 O 0.59062 0.60231 0.24918 70 O 0.51653 -0.58263 0.29011 71 O -0.08041 -0.08330 -1.00070 72 Ti 0.09490 -0.10899 -2.74274 73 Ti -0.04880 -0.07912 1.44343 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O Ru O ORu O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193221 -0.003243 20.173438 ( 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 0.053017 0.018473 23.385825 ( 0.0000, 0.0000, 0.0000) 9 O 3.188157 0.024360 22.711029 ( 0.0000, 0.0000, 0.0000) 10 O 1.242310 1.554706 21.386346 ( 0.0000, 0.0000, 0.0000) 11 O 5.148209 1.554419 21.421446 ( 0.0000, 0.0000, 0.0000) 12 O 0.103021 -0.002200 25.744081 ( 0.0000, 0.0000, 0.0000) 13 O 4.480766 1.556488 24.607689 ( 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 3.193154 3.111710 20.174869 ( 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 0.053026 3.071992 23.350242 ( 0.0000, 0.0000, 0.0000) 23 O 3.188553 3.084469 22.711740 ( 0.0000, 0.0000, 0.0000) 24 O 1.238168 4.664576 21.409434 ( 0.0000, 0.0000, 0.0000) 25 O 5.142244 4.651837 21.431048 ( 0.0000, 0.0000, 0.0000) 26 O 0.109617 3.117743 25.816712 ( 0.0000, 0.0000, 0.0000) 27 O 4.448071 4.663410 24.627288 ( 0.0000, 0.0000, 0.0000) 28 O 2.011976 4.719407 24.639943 ( 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 3.203653 6.217845 20.179629 ( 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 0.009546 6.239267 23.346320 ( 0.0000, 0.0000, 0.0000) 38 O 3.196090 6.217971 22.742048 ( 0.0000, 0.0000, 0.0000) 39 O 1.236193 7.770011 21.409523 ( 0.0000, 0.0000, 0.0000) 40 O 5.144478 7.782042 21.431109 ( 0.0000, 0.0000, 0.0000) 41 O 0.001393 6.205882 25.824047 ( 0.0000, 0.0000, 0.0000) 42 O 4.451493 7.769582 24.639135 ( 0.0000, 0.0000, 0.0000) 43 O 2.010100 7.710173 24.651089 ( 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 -0.001037 0.004568 21.428033 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181453 1.554237 21.434515 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.222394 0.010457 24.763583 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.057859 1.580962 24.695248 ( 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 -0.002489 3.100147 21.420214 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185896 4.661164 21.446944 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.219313 3.108472 24.764654 ( 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 -0.010054 6.219959 21.412152 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185728 7.775024 21.445827 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.034441 7.764333 24.670245 ( 0.0000, 0.0000, 0.0000) 69 O 2.933570 2.859875 26.423869 ( 0.0000, 0.0000, 0.0000) 70 O 2.926681 0.251680 26.427639 ( 0.0000, 0.0000, 0.0000) 71 O 1.974849 1.569690 24.540680 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.201194 6.207393 24.670331 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.028169 4.664073 24.754951 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:22:06 -1.95 +inf -534.421650 4 1 iter: 2 02:23:05 -1.61 -2.20 -590.235410 37 1 iter: 3 02:24:05 -1.90 -1.29 -533.864210 34 1 iter: 4 02:25:05 -2.55 -2.50 -533.752487 3 1 iter: 5 02:26:04 -3.19 -2.75 -533.715287 3 1 iter: 6 02:27:04 -3.61 -3.03 -533.714287 3 1 iter: 7 02:28:04 -4.03 -3.11 -533.697418 3 1 iter: 8 02:29:03 -3.96 -3.17 -533.688225 3 1 iter: 9 02:30:03 -4.00 -3.09 -533.696816 3 1 iter: 10 02:31:03 -4.33 -3.28 -533.691536 3 1 iter: 11 02:32:02 -4.64 -3.32 -533.689698 2 1 iter: 12 02:33:01 -4.78 -3.11 -533.686841 3 1 iter: 13 02:34:01 -4.75 -3.54 -533.695296 3 1 iter: 14 02:35:00 -4.97 -3.27 -533.687656 3 1 iter: 15 02:35:59 -5.31 -3.76 -533.687238 2 1 iter: 16 02:36:59 -5.70 -3.83 -533.688083 2 1 iter: 17 02:37:58 -5.91 -3.79 -533.687255 2 1 iter: 18 02:38:57 -6.18 -4.13 -533.686827 2 1 iter: 19 02:39:57 -6.55 -4.11 -533.687910 2 1 iter: 20 02:40:56 -6.72 -4.19 -533.687044 2 1 iter: 21 02:41:56 -6.58 -4.31 -533.686994 2 1 iter: 22 02:42:55 -6.74 -4.17 -533.687503 2 1 iter: 23 02:43:55 -6.94 -4.21 -533.687166 2 1 iter: 24 02:44:54 -7.01 -4.69 -533.686979 2 1 iter: 25 02:45:54 -7.17 -4.67 -533.687663 2 1 iter: 26 02:46:53 -7.38 -4.55 -533.687079 2 1 iter: 27 02:47:53 -7.69 -4.91 -533.687066 2 1 Converged after 27 iterations. Dipole moment: (-78.125897, -58.293719, -0.216958) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +425.972016 Potential: -588.416691 External: +0.000000 XC: -394.837370 Entropy (-ST): -1.667691 Local: +24.428825 -------------------------- Free energy: -534.520912 Extrapolated: -533.687066 Dipole-layer corrected work functions: 5.684398, 6.342631 eV Fermi level: -6.01351 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.10213 0.47207 0 337 -6.09896 0.46767 0 338 -5.98800 0.29103 0 339 -5.94120 0.21780 1 336 -6.10411 0.47478 1 337 -6.02580 0.35378 1 338 -5.99766 0.30696 1 339 -5.94898 0.22936 Gap: 0.022 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 -0.00195 0.00301 -0.30917 1 O 0.00317 0.00536 0.50840 2 O -0.45216 -0.00054 -0.65607 3 O 0.45535 -0.00039 -0.65925 4 O 0.00686 -0.03871 0.02951 5 O -0.04298 -0.02163 0.30598 6 O -0.02643 -0.00001 -0.00229 7 O 0.02007 -0.00121 -0.02918 8 O -0.18106 -0.21312 0.00557 9 O 0.07743 -0.15350 -0.06057 10 O -0.02730 -0.02309 -0.00348 11 O -0.01493 -0.02751 -0.01886 12 O -0.40524 -0.04538 -0.65254 13 O -0.03815 0.10476 0.21794 14 O -0.00374 -0.02661 -0.35858 15 O 0.00163 -0.01190 0.49332 16 O -0.45064 0.00298 -0.66549 17 O 0.45113 0.00018 -0.66501 18 O 0.00701 0.03404 0.05273 19 O -0.04612 0.00447 0.31481 20 O -0.03034 -0.00666 -0.03408 21 O 0.02768 0.00944 -0.03316 22 O -0.21184 -0.02361 -0.20432 23 O 0.07532 0.13813 -0.03891 24 O 0.03946 0.03345 0.00311 25 O -0.03892 0.03955 -0.03823 26 O -0.34245 0.17864 0.41362 27 O 0.03569 0.14220 0.52528 28 O -0.15029 0.23551 0.39862 29 O -0.00043 0.02695 -0.36176 30 O -0.00942 0.00101 0.50366 31 O -0.45418 -0.00292 -0.66058 32 O 0.45533 -0.00111 -0.66129 33 O -0.01057 0.00624 -0.01495 34 O -0.05523 0.03261 0.26755 35 O -0.01997 0.00788 -0.02735 36 O 0.02102 -0.00674 -0.02418 37 O -0.03067 0.39748 -0.18470 38 O 0.05742 0.01487 0.21056 39 O 0.03339 -0.01408 -0.00285 40 O -0.02168 -0.01990 -0.04100 41 O 0.01294 -0.07179 0.17617 42 O 0.10199 -0.13329 0.72338 43 O -0.12470 -0.22036 0.51847 44 O 0.00576 -0.00420 1.41402 45 O 0.00511 0.00636 1.40478 46 O -0.00254 -0.00210 1.41979 47 Ru -0.00207 0.00013 1.62147 48 Ru -0.01372 0.01135 -2.37406 49 Ru -0.00147 -0.05493 0.27681 50 Ru 0.02141 0.02766 -0.34195 51 Ru -0.03720 -0.04911 0.04305 52 Ru 0.03050 0.00537 -0.00711 53 Ru -0.01948 -0.14460 0.37217 54 Ru -0.08341 0.16847 -0.61573 55 Ru -0.00160 0.00195 1.64014 56 Ru 0.00001 -0.01660 -2.37768 57 Ru 0.00321 0.06677 0.28641 58 Ru 0.01817 -0.02373 -0.35051 59 Ru -0.03587 0.04664 -0.08237 60 Ru 0.03840 -0.15886 -0.19646 61 Ru -0.04213 0.02789 0.27042 62 Ru -0.00204 -0.00078 1.63855 63 Ru -0.00225 0.00800 -2.38651 64 Ru 0.03006 -0.01079 0.36573 65 Ru 0.01115 -0.01359 -0.34145 66 Ru 0.01522 0.00035 0.03175 67 Ru 0.04340 0.18051 -0.21203 68 Ru -0.06027 -0.15775 0.04197 69 O 0.55672 0.55089 0.15600 70 O 0.47236 -0.53030 0.18900 71 O 0.02023 -0.05180 -0.85783 72 Ti 0.15259 -0.06312 -2.40314 73 Ti -0.00331 -0.06165 1.31034 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O Ru O ORu O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193382 -0.003913 20.173865 ( 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 0.049740 0.014775 23.386245 ( 0.0000, 0.0000, 0.0000) 9 O 3.189528 0.021957 22.709797 ( 0.0000, 0.0000, 0.0000) 10 O 1.241818 1.554452 21.386171 ( 0.0000, 0.0000, 0.0000) 11 O 5.148049 1.554080 21.421169 ( 0.0000, 0.0000, 0.0000) 12 O 0.096164 -0.003491 25.733784 ( 0.0000, 0.0000, 0.0000) 13 O 4.481861 1.557803 24.611369 ( 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 3.193314 3.112311 20.175666 ( 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 0.049323 3.071464 23.346022 ( 0.0000, 0.0000, 0.0000) 23 O 3.189931 3.086712 22.710850 ( 0.0000, 0.0000, 0.0000) 24 O 1.238799 4.665108 21.409501 ( 0.0000, 0.0000, 0.0000) 25 O 5.141607 4.652429 21.430485 ( 0.0000, 0.0000, 0.0000) 26 O 0.103661 3.120796 25.823958 ( 0.0000, 0.0000, 0.0000) 27 O 4.448389 4.666707 24.636086 ( 0.0000, 0.0000, 0.0000) 28 O 2.010977 4.724572 24.646655 ( 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 3.203495 6.217957 20.179257 ( 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 0.009012 6.245755 23.342772 ( 0.0000, 0.0000, 0.0000) 38 O 3.197059 6.218256 22.746143 ( 0.0000, 0.0000, 0.0000) 39 O 1.236602 7.769698 21.409508 ( 0.0000, 0.0000, 0.0000) 40 O 5.144197 7.781618 21.430503 ( 0.0000, 0.0000, 0.0000) 41 O 0.001394 6.204303 25.827298 ( 0.0000, 0.0000, 0.0000) 42 O 4.453006 7.766238 24.651148 ( 0.0000, 0.0000, 0.0000) 43 O 2.009275 7.704897 24.659810 ( 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 -0.001484 0.003968 21.428865 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181708 1.554284 21.434721 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.220691 0.007897 24.767431 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.058625 1.584939 24.684907 ( 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 -0.003046 3.100432 21.419108 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186425 4.658554 21.444284 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.217182 3.110419 24.767623 ( 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 -0.009731 6.220185 21.412346 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186308 7.777943 21.442901 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.034179 7.762907 24.670149 ( 0.0000, 0.0000, 0.0000) 69 O 2.942728 2.869110 26.428585 ( 0.0000, 0.0000, 0.0000) 70 O 2.934244 0.242932 26.433168 ( 0.0000, 0.0000, 0.0000) 71 O 1.973281 1.567936 24.525116 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.202632 6.205996 24.630381 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.028442 4.662531 24.776143 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:50:02 -1.94 +inf -534.843327 4 1 iter: 2 02:51:02 -1.51 -2.13 -606.762826 37 1 iter: 3 02:52:01 -1.77 -1.24 -534.083572 35 1 iter: 4 02:53:01 -2.57 -2.52 -533.926570 3 1 iter: 5 02:54:00 -3.04 -2.97 -533.923420 3 1 iter: 6 02:54:59 -3.59 -3.09 -533.911415 3 1 iter: 7 02:55:58 -3.94 -3.12 -533.904455 2 1 iter: 8 02:56:58 -3.93 -3.10 -533.893287 3 1 iter: 9 02:57:57 -3.94 -3.18 -533.898483 3 1 iter: 10 02:58:56 -4.41 -3.38 -533.894835 3 1 iter: 11 02:59:56 -4.67 -3.50 -533.893223 3 1 iter: 12 03:00:55 -4.62 -3.35 -533.902683 2 1 iter: 13 03:01:55 -4.80 -3.18 -533.898430 3 1 iter: 14 03:02:54 -5.15 -3.51 -533.894966 3 1 iter: 15 03:03:54 -5.39 -3.67 -533.893759 2 1 iter: 16 03:04:53 -5.61 -3.91 -533.894470 2 1 iter: 17 03:05:52 -5.76 -3.87 -533.893114 2 1 iter: 18 03:06:51 -6.36 -3.94 -533.893757 2 1 iter: 19 03:07:51 -6.53 -4.14 -533.893658 2 1 iter: 20 03:08:50 -6.52 -4.26 -533.893652 2 1 iter: 21 03:09:49 -6.57 -4.36 -533.894130 2 1 iter: 22 03:10:48 -6.73 -4.37 -533.893928 2 1 iter: 23 03:11:48 -6.89 -4.22 -533.893082 2 1 iter: 24 03:12:47 -7.26 -4.06 -533.893502 2 1 iter: 25 03:13:47 -7.17 -4.32 -533.893726 2 1 iter: 26 03:14:46 -7.70 -4.74 -533.893598 2 1 Converged after 26 iterations. Dipole moment: (-77.531157, -57.678823, -0.232060) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.337628 Potential: -589.710878 External: +0.000000 XC: -395.143336 Entropy (-ST): -1.656051 Local: +24.451013 -------------------------- Free energy: -534.721624 Extrapolated: -533.893598 Dipole-layer corrected work functions: 5.684443, 6.388493 eV Fermi level: -6.03647 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.12408 0.47067 0 337 -6.12062 0.46585 0 338 -6.01533 0.29823 0 339 -5.96317 0.21637 1 336 -6.12717 0.47493 1 337 -6.04761 0.35188 1 338 -6.02018 0.30625 1 339 -5.97359 0.23186 Gap: 0.022 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 -0.00200 0.00342 -0.30802 1 O 0.00310 0.00472 0.51295 2 O -0.45225 -0.00049 -0.65603 3 O 0.45514 -0.00031 -0.65909 4 O 0.00506 -0.02984 0.01711 5 O -0.04202 -0.02319 0.30569 6 O -0.02669 0.00061 0.00119 7 O 0.02083 -0.00073 -0.02489 8 O -0.17563 -0.19087 -0.06159 9 O 0.08073 -0.15479 -0.04266 10 O -0.02512 -0.02741 0.00431 11 O -0.01303 -0.03315 -0.02271 12 O -0.31934 0.00313 -0.60815 13 O -0.11478 0.10759 0.20207 14 O -0.00360 -0.02866 -0.35943 15 O 0.00151 -0.01169 0.49894 16 O -0.45034 0.00349 -0.66565 17 O 0.45071 0.00079 -0.66531 18 O 0.00576 0.02568 0.03969 19 O -0.04587 0.00174 0.30515 20 O -0.02888 -0.00481 -0.03386 21 O 0.02614 0.01061 -0.03297 22 O -0.18645 -0.02429 -0.11830 23 O 0.07220 0.13740 -0.02718 24 O 0.03614 0.03492 0.00364 25 O -0.03306 0.04437 -0.04139 26 O -0.28214 0.07737 0.37846 27 O 0.06186 0.08953 0.50075 28 O -0.22696 0.08981 0.37729 29 O -0.00068 0.02687 -0.36198 30 O -0.00938 0.00111 0.49652 31 O -0.45425 -0.00331 -0.66083 32 O 0.45524 -0.00159 -0.66159 33 O -0.00971 0.00623 -0.01430 34 O -0.05374 0.03131 0.26636 35 O -0.01943 0.00544 -0.02759 36 O 0.02048 -0.00849 -0.02470 37 O -0.03171 0.36950 -0.10892 38 O 0.05784 0.01840 -0.02851 39 O 0.03941 -0.00591 -0.01067 40 O -0.02702 -0.01390 -0.05131 41 O 0.01839 -0.02374 0.21312 42 O 0.05735 -0.04615 0.69137 43 O -0.15045 -0.05095 0.46700 44 O 0.00549 -0.00468 1.41337 45 O 0.00489 0.00687 1.40372 46 O -0.00274 -0.00191 1.41887 47 Ru -0.00204 -0.00026 1.62162 48 Ru -0.01304 0.01131 -2.37445 49 Ru -0.00214 -0.05677 0.26929 50 Ru 0.02145 0.02451 -0.34407 51 Ru -0.03353 -0.05101 0.02648 52 Ru 0.03346 0.00394 0.00098 53 Ru 0.03630 -0.14933 0.37371 54 Ru -0.19434 0.08466 -0.52437 55 Ru -0.00155 0.00172 1.64121 56 Ru 0.00053 -0.01787 -2.37549 57 Ru 0.00286 0.06908 0.27966 58 Ru 0.01793 -0.01995 -0.35735 59 Ru -0.02819 0.06246 -0.06593 60 Ru 0.03622 -0.17792 -0.24466 61 Ru 0.02705 0.00281 0.26010 62 Ru -0.00198 -0.00044 1.63950 63 Ru -0.00165 0.00909 -2.38430 64 Ru 0.02970 -0.01055 0.36477 65 Ru 0.01127 -0.01106 -0.34241 66 Ru 0.01244 -0.00173 0.05480 67 Ru 0.04121 0.19524 -0.25692 68 Ru -0.07405 -0.17299 0.07187 69 O 0.50989 0.45894 0.11528 70 O 0.45153 -0.44654 0.13566 71 O 0.14730 0.00635 -0.62405 72 Ti 0.19111 -0.08348 -1.97310 73 Ti 0.00009 -0.05672 1.13715 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O Ru O ORu O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193547 -0.004561 20.174166 ( 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 0.045952 0.010789 23.385755 ( 0.0000, 0.0000, 0.0000) 9 O 3.191190 0.019148 22.708604 ( 0.0000, 0.0000, 0.0000) 10 O 1.241278 1.554107 21.386073 ( 0.0000, 0.0000, 0.0000) 11 O 5.147900 1.553614 21.420795 ( 0.0000, 0.0000, 0.0000) 12 O 0.089463 -0.004323 25.722458 ( 0.0000, 0.0000, 0.0000) 13 O 4.482137 1.559333 24.615441 ( 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 3.193485 3.112887 20.176386 ( 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 0.045382 3.070830 23.342292 ( 0.0000, 0.0000, 0.0000) 23 O 3.191509 3.089315 22.709964 ( 0.0000, 0.0000, 0.0000) 24 O 1.239477 4.665744 21.409590 ( 0.0000, 0.0000, 0.0000) 25 O 5.140958 4.653183 21.429792 ( 0.0000, 0.0000, 0.0000) 26 O 0.097636 3.122838 25.831934 ( 0.0000, 0.0000, 0.0000) 27 O 4.449122 4.669880 24.646006 ( 0.0000, 0.0000, 0.0000) 28 O 2.008848 4.728540 24.654161 ( 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 3.203326 6.218088 20.178816 ( 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 0.008358 6.252838 23.339759 ( 0.0000, 0.0000, 0.0000) 38 O 3.198196 6.218644 22.747341 ( 0.0000, 0.0000, 0.0000) 39 O 1.237154 7.769449 21.409374 ( 0.0000, 0.0000, 0.0000) 40 O 5.143801 7.781208 21.429649 ( 0.0000, 0.0000, 0.0000) 41 O 0.001456 6.203151 25.831651 ( 0.0000, 0.0000, 0.0000) 42 O 4.453994 7.763551 24.664683 ( 0.0000, 0.0000, 0.0000) 43 O 2.008114 7.701126 24.669189 ( 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 -0.001935 0.003265 21.429588 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182025 1.554313 21.435107 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.219371 0.004875 24.771824 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.058110 1.588398 24.674248 ( 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 -0.003580 3.100947 21.418090 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186999 4.655245 21.440522 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.215570 3.112415 24.770860 ( 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 -0.009393 6.220439 21.412876 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186936 7.781544 21.438877 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033751 7.761124 24.670422 ( 0.0000, 0.0000, 0.0000) 69 O 2.952716 2.878449 26.433566 ( 0.0000, 0.0000, 0.0000) 70 O 2.942775 0.234038 26.438891 ( 0.0000, 0.0000, 0.0000) 71 O 1.973217 1.566721 24.510448 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.204775 6.203958 24.590490 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.028789 4.660766 24.798075 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:16:56 -1.92 +inf -534.970849 4 1 iter: 2 03:17:56 -1.53 -2.14 -602.180783 34 1 iter: 3 03:18:55 -1.79 -1.26 -534.198212 34 1 iter: 4 03:19:55 -2.60 -2.61 -534.099415 2 1 iter: 5 03:20:54 -3.11 -3.02 -534.093390 3 1 iter: 6 03:21:54 -3.65 -3.11 -534.079567 3 1 iter: 7 03:22:53 -3.86 -3.18 -534.073335 3 1 iter: 8 03:23:53 -3.90 -3.15 -534.071871 3 1 iter: 9 03:24:52 -4.21 -3.24 -534.072990 3 1 iter: 10 03:25:51 -4.57 -3.36 -534.070290 3 1 iter: 11 03:26:51 -4.81 -3.49 -534.069597 3 1 iter: 12 03:27:50 -4.54 -3.35 -534.086709 3 1 iter: 13 03:28:49 -4.90 -3.09 -534.072340 3 1 iter: 14 03:29:49 -5.20 -3.64 -534.070925 2 1 iter: 15 03:30:48 -5.50 -3.89 -534.071136 2 1 iter: 16 03:31:47 -5.80 -4.01 -534.069583 3 1 iter: 17 03:32:47 -6.05 -3.96 -534.070180 2 1 iter: 18 03:33:46 -6.30 -4.02 -534.071552 2 1 iter: 19 03:34:46 -6.56 -3.90 -534.070383 2 1 iter: 20 03:35:45 -6.57 -4.32 -534.070055 2 1 iter: 21 03:36:45 -6.63 -4.18 -534.070480 2 1 iter: 22 03:37:44 -6.74 -4.59 -534.070212 2 1 iter: 23 03:38:43 -7.16 -4.56 -534.070489 2 1 iter: 24 03:39:43 -7.22 -4.56 -534.070360 2 1 iter: 25 03:40:42 -7.26 -4.85 -534.070577 2 1 iter: 26 03:41:42 -7.80 -4.69 -534.070365 2 1 Converged after 26 iterations. Dipole moment: (-76.812804, -56.996349, -0.246445) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.739242 Potential: -590.994771 External: +0.000000 XC: -395.460026 Entropy (-ST): -1.644559 Local: +24.467470 -------------------------- Free energy: -534.892645 Extrapolated: -534.070365 Dipole-layer corrected work functions: 5.684297, 6.431990 eV Fermi level: -6.05814 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.14541 0.47020 0 337 -6.14053 0.46338 0 338 -6.04115 0.30507 0 339 -5.98412 0.21530 1 336 -6.14912 0.47530 1 337 -6.06842 0.35045 1 338 -6.04156 0.30576 1 339 -5.99639 0.23356 Gap: 0.022 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 -0.00199 0.00363 -0.30705 1 O 0.00294 0.00369 0.51665 2 O -0.45212 -0.00029 -0.65616 3 O 0.45472 -0.00007 -0.65911 4 O 0.00366 -0.00705 -0.00675 5 O -0.04092 -0.02500 0.30429 6 O -0.02667 0.00123 0.00428 7 O 0.02128 -0.00020 -0.02092 8 O -0.16194 -0.16433 -0.12211 9 O 0.08561 -0.15043 -0.01719 10 O -0.02157 -0.02926 0.01300 11 O -0.00883 -0.03636 -0.02492 12 O -0.24096 0.04220 -0.52621 13 O -0.18211 0.09613 0.18095 14 O -0.00348 -0.03020 -0.36044 15 O 0.00142 -0.01089 0.50360 16 O -0.44992 0.00382 -0.66596 17 O 0.45017 0.00121 -0.66578 18 O 0.00495 0.00391 0.01362 19 O -0.04543 -0.00009 0.29484 20 O -0.02780 -0.00307 -0.03367 21 O 0.02501 0.01161 -0.03280 22 O -0.16867 -0.01483 -0.05472 23 O 0.07159 0.13461 -0.00788 24 O 0.03137 0.03434 0.00365 25 O -0.02252 0.04754 -0.04380 26 O -0.24771 -0.00153 0.31461 27 O 0.06324 0.03549 0.46799 28 O -0.24576 -0.02712 0.32558 29 O -0.00091 0.02649 -0.36243 30 O -0.00938 0.00108 0.48704 31 O -0.45422 -0.00364 -0.66126 32 O 0.45505 -0.00200 -0.66205 33 O -0.00881 0.00593 -0.01516 34 O -0.05203 0.02923 0.26780 35 O -0.01926 0.00294 -0.02800 36 O 0.02032 -0.01025 -0.02538 37 O -0.02030 0.30231 -0.01424 38 O 0.04988 0.02055 -0.40252 39 O 0.04303 0.00324 -0.01940 40 O -0.02888 -0.00852 -0.06216 41 O 0.02163 0.03498 0.25081 42 O -0.01750 0.06550 0.58046 43 O -0.13568 0.06398 0.39414 44 O 0.00519 -0.00503 1.41333 45 O 0.00466 0.00745 1.40336 46 O -0.00298 -0.00194 1.41870 47 Ru -0.00200 -0.00058 1.62170 48 Ru -0.01235 0.01131 -2.37532 49 Ru -0.00263 -0.05653 0.25878 50 Ru 0.02133 0.02149 -0.34660 51 Ru -0.03004 -0.04918 0.00708 52 Ru 0.03533 0.00175 0.01109 53 Ru 0.07017 -0.13825 0.36773 54 Ru -0.25629 0.01960 -0.42339 55 Ru -0.00151 0.00153 1.64210 56 Ru 0.00102 -0.01907 -2.37275 57 Ru 0.00252 0.06964 0.27036 58 Ru 0.01753 -0.01597 -0.36364 59 Ru -0.02054 0.07100 -0.05280 60 Ru 0.03237 -0.18494 -0.28911 61 Ru 0.07224 -0.02781 0.25538 62 Ru -0.00189 -0.00030 1.64035 63 Ru -0.00095 0.01000 -2.38122 64 Ru 0.02940 -0.01017 0.36183 65 Ru 0.01112 -0.00866 -0.34372 66 Ru 0.00987 -0.00253 0.06746 67 Ru 0.03740 0.19912 -0.29606 68 Ru -0.07851 -0.18490 0.08666 69 O 0.44321 0.38475 0.08524 70 O 0.42330 -0.36143 0.10432 71 O 0.21743 0.05038 -0.46688 72 Ti 0.21969 -0.12824 -1.45287 73 Ti -0.06128 -0.05579 0.95052 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru OO O OTi Ti O O Ru O ORu O O O Ru Ru O RuO ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193724 -0.004968 20.174139 ( 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 0.041587 0.006403 23.384231 ( 0.0000, 0.0000, 0.0000) 9 O 3.193279 0.015832 22.707570 ( 0.0000, 0.0000, 0.0000) 10 O 1.240685 1.553667 21.386094 ( 0.0000, 0.0000, 0.0000) 11 O 5.147787 1.553008 21.420315 ( 0.0000, 0.0000, 0.0000) 12 O 0.082594 -0.004736 25.710077 ( 0.0000, 0.0000, 0.0000) 13 O 4.481419 1.560980 24.620031 ( 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 3.193681 3.113222 20.176831 ( 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 0.040903 3.070232 23.338733 ( 0.0000, 0.0000, 0.0000) 23 O 3.193412 3.092414 22.709204 ( 0.0000, 0.0000, 0.0000) 24 O 1.240216 4.666499 21.409700 ( 0.0000, 0.0000, 0.0000) 25 O 5.140350 4.654136 21.428922 ( 0.0000, 0.0000, 0.0000) 26 O 0.090894 3.124105 25.840542 ( 0.0000, 0.0000, 0.0000) 27 O 4.449990 4.672886 24.657477 ( 0.0000, 0.0000, 0.0000) 28 O 2.006096 4.731560 24.662369 ( 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 3.203135 6.218240 20.178266 ( 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 0.007752 6.260251 23.337648 ( 0.0000, 0.0000, 0.0000) 38 O 3.199433 6.219142 22.742757 ( 0.0000, 0.0000, 0.0000) 39 O 1.237871 7.769295 21.409074 ( 0.0000, 0.0000, 0.0000) 40 O 5.143301 7.780797 21.428448 ( 0.0000, 0.0000, 0.0000) 41 O 0.001579 6.202694 25.837469 ( 0.0000, 0.0000, 0.0000) 42 O 4.453910 7.762086 24.679193 ( 0.0000, 0.0000, 0.0000) 43 O 2.007050 7.698281 24.679326 ( 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 -0.002429 0.002452 21.430147 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182436 1.554314 21.435724 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.218248 0.001461 24.777120 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.056627 1.591556 24.662995 ( 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 -0.004107 3.101685 21.417061 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187630 4.651173 21.435298 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.214274 3.114302 24.774767 ( 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 -0.009028 6.220734 21.413693 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187632 7.785922 21.433424 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.033186 7.758784 24.670973 ( 0.0000, 0.0000, 0.0000) 69 O 2.963725 2.888544 26.439028 ( 0.0000, 0.0000, 0.0000) 70 O 2.952667 0.224664 26.445210 ( 0.0000, 0.0000, 0.0000) 71 O 1.974192 1.565957 24.495170 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.207788 6.200713 24.550736 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.028123 4.658653 24.821534 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:43:52 -1.88 +inf -534.701688 4 1 iter: 2 03:44:51 -1.79 -2.29 -571.786347 23 1 iter: 3 03:45:51 -2.07 -1.39 -534.280163 4 1 iter: 4 03:46:50 -2.70 -2.69 -534.262375 3 1 iter: 5 03:47:49 -3.42 -2.93 -534.242150 3 1 iter: 6 03:48:49 -3.90 -3.05 -534.232235 3 1 iter: 7 03:49:48 -4.17 -3.20 -534.223385 3 1 iter: 8 03:50:47 -4.54 -3.07 -534.222485 3 1 iter: 9 03:51:47 -4.52 -3.31 -534.220607 3 1 iter: 10 03:52:46 -4.57 -3.43 -534.221798 2 1 iter: 11 03:53:45 -4.85 -3.36 -534.220356 3 1 iter: 12 03:54:45 -4.95 -3.46 -534.225144 3 1 iter: 13 03:55:44 -5.24 -3.44 -534.218739 3 1 iter: 14 03:56:43 -5.17 -3.41 -534.221878 2 1 iter: 15 03:57:43 -5.31 -3.70 -534.222260 2 1 iter: 16 03:58:42 -5.70 -3.73 -534.221380 2 1 iter: 17 03:59:41 -6.08 -4.00 -534.221540 2 1 iter: 18 04:00:41 -6.14 -3.78 -534.221653 2 1 iter: 19 04:01:40 -5.87 -4.04 -534.220222 2 1 iter: 20 04:02:39 -6.56 -4.07 -534.221082 2 1 iter: 21 04:03:39 -6.59 -4.28 -534.220825 2 1 iter: 22 04:04:38 -6.53 -4.35 -534.220358 2 1 iter: 23 04:05:37 -6.68 -4.15 -534.220585 2 1 iter: 24 04:06:37 -6.89 -4.18 -534.220657 2 1 iter: 25 04:07:36 -7.36 -4.44 -534.220470 2 1 iter: 26 04:08:35 -7.26 -4.44 -534.220770 2 1 iter: 27 04:09:35 -7.62 -4.80 -534.220656 2 1 Converged after 27 iterations. Dipole moment: (-75.910975, -56.252174, -0.259556) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.309739 Potential: -592.404086 External: +0.000000 XC: -395.781288 Entropy (-ST): -1.633643 Local: +24.471801 -------------------------- Free energy: -535.037477 Extrapolated: -534.220656 Dipole-layer corrected work functions: 5.684292, 6.471764 eV Fermi level: -6.07803 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.16500 0.46979 0 337 -6.15927 0.46175 0 338 -6.06463 0.31104 0 339 -6.00333 0.21432 1 336 -6.16916 0.47551 1 337 -6.08749 0.34909 1 338 -6.06108 0.30516 1 339 -6.01681 0.23438 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00196 0.00322 -0.30572 1 O 0.00273 0.00145 0.52014 2 O -0.45206 -0.00027 -0.65627 3 O 0.45440 -0.00001 -0.65912 4 O 0.00221 0.01654 -0.03332 5 O -0.03951 -0.02698 0.30101 6 O -0.02622 0.00163 0.00681 7 O 0.02118 0.00017 -0.01732 8 O -0.12600 -0.13601 -0.16977 9 O 0.09171 -0.14598 0.00218 10 O -0.01726 -0.02941 0.02227 11 O -0.00570 -0.03787 -0.02713 12 O -0.19292 0.06524 -0.46217 13 O -0.23146 0.08838 0.16824 14 O -0.00334 -0.03084 -0.36079 15 O 0.00137 -0.00917 0.50791 16 O -0.44970 0.00429 -0.66614 17 O 0.44985 0.00177 -0.66613 18 O 0.00379 -0.01922 -0.01559 19 O -0.04447 -0.00132 0.28561 20 O -0.02696 -0.00129 -0.03315 21 O 0.02415 0.01259 -0.03228 22 O -0.15355 -0.01157 -0.00170 23 O 0.07660 0.13650 0.00997 24 O 0.02453 0.03279 0.00326 25 O -0.00861 0.04866 -0.04752 26 O -0.19970 -0.07451 0.23620 27 O 0.02549 -0.02687 0.39370 28 O -0.23640 -0.09301 0.27160 29 O -0.00106 0.02591 -0.36272 30 O -0.00944 0.00138 0.47541 31 O -0.45435 -0.00393 -0.66158 32 O 0.45503 -0.00233 -0.66239 33 O -0.00779 0.00598 -0.02861 34 O -0.04996 0.02678 0.27111 35 O -0.01932 0.00052 -0.02822 36 O 0.02034 -0.01192 -0.02580 37 O -0.00543 0.26363 0.06304 38 O 0.04711 0.02221 -0.79168 39 O 0.04184 0.01205 -0.02961 40 O -0.02610 -0.00351 -0.07607 41 O 0.02178 0.09788 0.29048 42 O -0.06066 0.05543 0.50572 43 O -0.10862 0.11047 0.33747 44 O 0.00484 -0.00584 1.41363 45 O 0.00442 0.00814 1.40355 46 O -0.00320 -0.00167 1.41876 47 Ru -0.00195 -0.00151 1.62193 48 Ru -0.01159 0.01086 -2.37684 49 Ru -0.00289 -0.05361 0.24380 50 Ru 0.02119 0.01798 -0.34873 51 Ru -0.02614 -0.04108 -0.01497 52 Ru 0.03562 -0.00090 0.02434 53 Ru 0.09168 -0.11170 0.34467 54 Ru -0.29092 -0.05495 -0.31662 55 Ru -0.00148 0.00155 1.64299 56 Ru 0.00150 -0.01926 -2.36948 57 Ru 0.00219 0.06734 0.25728 58 Ru 0.01687 -0.01096 -0.36882 59 Ru -0.01285 0.06871 -0.03871 60 Ru 0.02709 -0.18693 -0.32022 61 Ru 0.10251 -0.06696 0.23204 62 Ru -0.00180 0.00022 1.64163 63 Ru -0.00016 0.01028 -2.37810 64 Ru 0.02905 -0.00922 0.35585 65 Ru 0.01090 -0.00673 -0.34497 66 Ru 0.00809 -0.00024 0.08018 67 Ru 0.03312 0.19845 -0.32193 68 Ru -0.07964 -0.17776 0.09895 69 O 0.38406 0.35602 0.06892 70 O 0.37898 -0.29793 0.08756 71 O 0.23029 0.05698 -0.25644 72 Ti 0.20569 -0.11757 -0.82590 73 Ti -0.09692 -0.05167 0.84320 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.193922 -0.005074 20.173654 ( 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 0.036695 0.001335 23.381511 ( 0.0000, 0.0000, 0.0000) 9 O 3.196027 0.011694 22.706596 ( 0.0000, 0.0000, 0.0000) 10 O 1.240014 1.553103 21.386287 ( 0.0000, 0.0000, 0.0000) 11 O 5.147689 1.552210 21.419670 ( 0.0000, 0.0000, 0.0000) 12 O 0.074651 -0.004864 25.695382 ( 0.0000, 0.0000, 0.0000) 13 O 4.479562 1.562963 24.625649 ( 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 3.193906 3.113243 20.176898 ( 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 0.035487 3.069548 23.335115 ( 0.0000, 0.0000, 0.0000) 23 O 3.195910 3.096384 22.708564 ( 0.0000, 0.0000, 0.0000) 24 O 1.241034 4.667427 21.409831 ( 0.0000, 0.0000, 0.0000) 25 O 5.139822 4.655361 21.427753 ( 0.0000, 0.0000, 0.0000) 26 O 0.083179 3.124537 25.850079 ( 0.0000, 0.0000, 0.0000) 27 O 4.450405 4.675587 24.670735 ( 0.0000, 0.0000, 0.0000) 28 O 2.002762 4.734296 24.671828 ( 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 3.202909 6.218432 20.177336 ( 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 0.007243 6.268977 23.336311 ( 0.0000, 0.0000, 0.0000) 38 O 3.200950 6.219794 22.730274 ( 0.0000, 0.0000, 0.0000) 39 O 1.238762 7.769253 21.408517 ( 0.0000, 0.0000, 0.0000) 40 O 5.142720 7.780369 21.426684 ( 0.0000, 0.0000, 0.0000) 41 O 0.001749 6.203207 25.845451 ( 0.0000, 0.0000, 0.0000) 42 O 4.453051 7.760035 24.696313 ( 0.0000, 0.0000, 0.0000) 43 O 2.006147 7.695420 24.691209 ( 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 -0.003008 0.001552 21.430469 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182983 1.554274 21.436695 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.217238 -0.002343 24.783694 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.054113 1.594211 24.650546 ( 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 -0.004653 3.102599 21.415963 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188349 4.646009 21.428138 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213194 3.115870 24.779497 ( 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 -0.008602 6.221132 21.414950 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188452 7.791435 21.426063 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.032407 7.755854 24.671935 ( 0.0000, 0.0000, 0.0000) 69 O 2.976710 2.900901 26.445458 ( 0.0000, 0.0000, 0.0000) 70 O 2.964506 0.213825 26.452682 ( 0.0000, 0.0000, 0.0000) 71 O 1.975700 1.565144 24.479451 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.211401 6.196804 24.511092 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.026582 4.656095 24.849567 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:11:45 -1.78 +inf -534.778435 4 1 iter: 2 04:12:44 -1.82 -2.31 -567.740659 36 1 iter: 3 04:13:44 -2.11 -1.41 -534.400991 4 1 iter: 4 04:14:44 -2.74 -2.75 -534.397500 3 1 iter: 5 04:15:43 -3.45 -2.93 -534.379866 3 1 iter: 6 04:16:43 -3.94 -2.94 -534.362535 3 1 iter: 7 04:17:43 -4.20 -3.20 -534.355626 3 1 iter: 8 04:18:42 -4.43 -3.09 -534.362697 3 1 iter: 9 04:19:41 -4.56 -3.16 -534.352879 3 1 iter: 10 04:20:41 -4.54 -3.39 -534.353827 2 1 iter: 11 04:21:40 -4.82 -3.34 -534.353153 3 1 iter: 12 04:22:39 -5.01 -3.42 -534.356097 3 1 iter: 13 04:23:39 -5.18 -3.54 -534.351152 3 1 iter: 14 04:24:39 -5.26 -3.55 -534.354310 3 1 iter: 15 04:25:38 -5.50 -3.78 -534.353993 2 1 iter: 16 04:26:37 -5.82 -3.81 -534.353863 2 1 iter: 17 04:27:37 -6.14 -3.95 -534.354131 2 1 iter: 18 04:28:36 -6.18 -3.81 -534.354750 3 1 iter: 19 04:29:35 -6.12 -3.91 -534.351979 3 1 iter: 20 04:30:35 -6.18 -3.79 -534.353530 3 1 iter: 21 04:31:34 -6.23 -4.22 -534.353637 2 1 iter: 22 04:32:34 -6.50 -4.23 -534.353419 2 1 iter: 23 04:33:34 -6.62 -4.19 -534.353266 2 1 iter: 24 04:34:33 -6.85 -4.29 -534.353514 2 1 iter: 25 04:35:33 -6.73 -4.48 -534.352758 2 1 iter: 26 04:36:32 -7.06 -4.27 -534.353457 2 1 iter: 27 04:37:31 -7.09 -4.59 -534.353436 2 1 iter: 28 04:38:31 -7.17 -4.48 -534.353206 2 1 iter: 29 04:39:30 -7.56 -4.58 -534.353161 2 1 Converged after 29 iterations. Dipole moment: (-74.759645, -55.395009, -0.271344) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.912508 Potential: -593.816880 External: +0.000000 XC: -396.099178 Entropy (-ST): -1.622652 Local: +24.461715 -------------------------- Free energy: -535.164487 Extrapolated: -534.353161 Dipole-layer corrected work functions: 5.684105, 6.507339 eV Fermi level: -6.09572 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.18245 0.46946 0 337 -6.17662 0.46127 0 338 -6.08493 0.31536 0 339 -6.02055 0.21363 1 336 -6.18704 0.47577 1 337 -6.10450 0.34795 1 338 -6.07807 0.30399 1 339 -6.03435 0.23415 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00185 0.00226 -0.30404 1 O 0.00245 -0.00080 0.52207 2 O -0.45169 0.00003 -0.65633 3 O 0.45376 0.00033 -0.65907 4 O 0.00089 0.06797 -0.07828 5 O -0.03830 -0.02825 0.29715 6 O -0.02436 0.00222 0.00779 7 O 0.01957 0.00078 -0.01517 8 O -0.08181 -0.10906 -0.20393 9 O 0.09001 -0.12916 0.03900 10 O -0.01016 -0.02581 0.03341 11 O -0.00022 -0.03472 -0.02627 12 O -0.17033 0.12238 -0.25094 13 O -0.27817 0.06897 0.14529 14 O -0.00323 -0.03076 -0.36145 15 O 0.00128 -0.00689 0.51019 16 O -0.44937 0.00403 -0.66622 17 O 0.44944 0.00160 -0.66642 18 O 0.00188 -0.06828 -0.06419 19 O -0.04291 -0.00244 0.27494 20 O -0.02656 -0.00022 -0.03156 21 O 0.02377 0.01279 -0.03077 22 O -0.13809 0.01129 0.05912 23 O 0.07617 0.12897 0.04441 24 O 0.01729 0.02737 -0.00403 25 O 0.00910 0.04679 -0.05521 26 O -0.15669 -0.19257 0.21647 27 O -0.01696 -0.05959 0.29227 28 O -0.19812 -0.12010 0.18535 29 O -0.00125 0.02503 -0.36281 30 O -0.00956 0.00118 0.46141 31 O -0.45444 -0.00373 -0.66189 32 O 0.45497 -0.00215 -0.66273 33 O -0.00631 0.00544 -0.04814 34 O -0.04758 0.02307 0.27795 35 O -0.01984 -0.00149 -0.02741 36 O 0.02076 -0.01312 -0.02528 37 O -0.00938 0.22764 0.12760 38 O 0.04221 0.01159 -1.12380 39 O 0.03732 0.02135 -0.04193 40 O -0.01712 0.00113 -0.08999 41 O 0.01684 0.19445 0.36696 42 O -0.11083 0.00160 0.37362 43 O -0.05640 0.11791 0.24873 44 O 0.00439 -0.00565 1.41427 45 O 0.00412 0.00839 1.40389 46 O -0.00340 -0.00199 1.41892 47 Ru -0.00190 -0.00160 1.62268 48 Ru -0.01070 0.01089 -2.37888 49 Ru -0.00282 -0.04628 0.22371 50 Ru 0.02097 0.01463 -0.35182 51 Ru -0.02055 -0.02843 -0.03988 52 Ru 0.03571 -0.00307 0.03726 53 Ru 0.10814 -0.08409 0.30792 54 Ru -0.30889 -0.12321 -0.22741 55 Ru -0.00143 0.00118 1.64453 56 Ru 0.00200 -0.01954 -2.36426 57 Ru 0.00210 0.06104 0.24001 58 Ru 0.01591 -0.00601 -0.37352 59 Ru -0.00607 0.05810 -0.02486 60 Ru 0.02424 -0.17320 -0.34150 61 Ru 0.11773 -0.10323 0.19596 62 Ru -0.00167 0.00025 1.64344 63 Ru 0.00068 0.01014 -2.37235 64 Ru 0.02881 -0.00839 0.34777 65 Ru 0.01064 -0.00470 -0.34658 66 Ru 0.00742 0.00484 0.08940 67 Ru 0.02993 0.18144 -0.33847 68 Ru -0.08154 -0.17214 0.08788 69 O 0.30237 0.28453 0.04991 70 O 0.30311 -0.20856 0.06276 71 O 0.28937 0.04080 -0.12711 72 Ti 0.12687 -0.03458 -0.19464 73 Ti -0.07828 -0.04578 0.64791 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.194146 -0.004189 20.172139 ( 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 0.031179 -0.004773 23.377227 ( 0.0000, 0.0000, 0.0000) 9 O 3.199595 0.006553 22.706080 ( 0.0000, 0.0000, 0.0000) 10 O 1.239279 1.552411 21.386782 ( 0.0000, 0.0000, 0.0000) 11 O 5.147649 1.551205 21.418835 ( 0.0000, 0.0000, 0.0000) 12 O 0.064629 -0.003825 25.680066 ( 0.0000, 0.0000, 0.0000) 13 O 4.475872 1.565269 24.632587 ( 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 3.194157 3.112291 20.176041 ( 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 0.028698 3.069133 23.331664 ( 0.0000, 0.0000, 0.0000) 23 O 3.199168 3.101470 22.708449 ( 0.0000, 0.0000, 0.0000) 24 O 1.241971 4.668543 21.409857 ( 0.0000, 0.0000, 0.0000) 25 O 5.139478 4.656944 21.426052 ( 0.0000, 0.0000, 0.0000) 26 O 0.073919 3.122822 25.862161 ( 0.0000, 0.0000, 0.0000) 27 O 4.450132 4.678334 24.686174 ( 0.0000, 0.0000, 0.0000) 28 O 1.998907 4.737189 24.682544 ( 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 3.202637 6.218671 20.175748 ( 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 0.006498 6.279745 23.335918 ( 0.0000, 0.0000, 0.0000) 38 O 3.202843 6.220431 22.707199 ( 0.0000, 0.0000, 0.0000) 39 O 1.239869 7.769396 21.407536 ( 0.0000, 0.0000, 0.0000) 40 O 5.142122 7.779914 21.424077 ( 0.0000, 0.0000, 0.0000) 41 O 0.001917 6.205854 25.857363 ( 0.0000, 0.0000, 0.0000) 42 O 4.450920 7.756458 24.716227 ( 0.0000, 0.0000, 0.0000) 43 O 2.005806 7.692014 24.705073 ( 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 -0.003698 0.000578 21.430376 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183754 1.554187 21.438155 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216468 -0.006737 24.792132 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.050108 1.596139 24.635933 ( 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 -0.005252 3.103676 21.414728 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189263 4.639507 21.418203 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212316 3.116898 24.785348 ( 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 -0.008070 6.221713 21.416834 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189498 7.798347 21.415959 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.031211 7.751871 24.673131 ( 0.0000, 0.0000, 0.0000) 69 O 2.992222 2.915756 26.453091 ( 0.0000, 0.0000, 0.0000) 70 O 2.978679 0.201296 26.461506 ( 0.0000, 0.0000, 0.0000) 71 O 1.979185 1.563929 24.461546 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.214790 6.193337 24.471387 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.024796 4.652953 24.882747 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:41:40 -1.66 +inf -534.662791 4 1 iter: 2 04:42:39 -2.09 -2.48 -547.700956 4 1 iter: 3 04:43:39 -2.40 -1.55 -534.566062 4 1 iter: 4 04:44:38 -3.12 -2.68 -534.552987 3 1 iter: 5 04:45:37 -3.69 -2.71 -534.484527 3 1 iter: 6 04:46:36 -4.08 -3.11 -534.483851 3 1 iter: 7 04:47:36 -4.36 -3.15 -534.476630 3 1 iter: 8 04:48:35 -4.50 -3.18 -534.475561 3 1 iter: 9 04:49:34 -4.44 -3.23 -534.490594 3 1 iter: 10 04:50:34 -4.82 -3.01 -534.478680 3 1 iter: 11 04:51:33 -4.81 -3.23 -534.474293 3 1 iter: 12 04:52:33 -4.79 -3.46 -534.475514 3 1 iter: 13 04:53:32 -4.98 -3.59 -534.470726 3 1 iter: 14 04:54:31 -5.34 -3.59 -534.473311 3 1 iter: 15 04:55:31 -5.34 -3.55 -534.479412 3 1 iter: 16 04:56:30 -5.30 -3.29 -534.473299 2 1 iter: 17 04:57:29 -5.83 -3.96 -534.473427 2 1 iter: 18 04:58:28 -6.15 -4.02 -534.474173 2 1 iter: 19 04:59:28 -6.55 -4.10 -534.472826 2 1 iter: 20 05:00:27 -6.51 -4.12 -534.473910 3 1 iter: 21 05:01:26 -6.04 -4.21 -534.473451 2 1 iter: 22 05:02:26 -6.50 -4.41 -534.472937 2 1 iter: 23 05:03:25 -6.61 -4.18 -534.473321 2 1 iter: 24 05:04:24 -7.24 -4.67 -534.473358 2 1 iter: 25 05:05:24 -7.46 -4.72 -534.473442 2 1 Converged after 25 iterations. Dipole moment: (-73.226945, -54.484853, -0.282494) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +433.047833 Potential: -594.835043 External: +0.000000 XC: -396.319443 Entropy (-ST): -1.612107 Local: +24.439264 -------------------------- Free energy: -535.279495 Extrapolated: -534.473442 Dipole-layer corrected work functions: 5.683984, 6.541045 eV Fermi level: -6.11251 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.19907 0.46922 0 337 -6.19345 0.46132 0 338 -6.10344 0.31821 0 339 -6.03731 0.21359 1 336 -6.20392 0.47588 1 337 -6.12081 0.34715 1 338 -6.09366 0.30200 1 339 -6.05003 0.23246 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00175 0.00004 -0.30232 1 O 0.00218 -0.00483 0.52185 2 O -0.45144 0.00015 -0.65662 3 O 0.45321 0.00049 -0.65922 4 O -0.00039 0.12330 -0.12896 5 O -0.03691 -0.02912 0.28778 6 O -0.02086 0.00274 0.00678 7 O 0.01622 0.00140 -0.01465 8 O -0.07125 -0.07871 -0.22598 9 O 0.09222 -0.11775 0.06526 10 O -0.00153 -0.02097 0.04589 11 O 0.00159 -0.02997 -0.02581 12 O -0.07753 0.15178 -0.14903 13 O -0.29638 0.03373 0.07539 14 O -0.00311 -0.02943 -0.36210 15 O 0.00115 -0.00318 0.51004 16 O -0.44924 0.00390 -0.66635 17 O 0.44923 0.00155 -0.66674 18 O -0.00236 -0.11929 -0.11716 19 O -0.04039 -0.00481 0.26352 20 O -0.02553 0.00042 -0.03010 21 O 0.02280 0.01247 -0.02926 22 O -0.13826 0.03640 0.11754 23 O 0.07797 0.12391 0.06761 24 O 0.00374 0.01903 -0.01160 25 O 0.03335 0.04464 -0.06882 26 O -0.11538 -0.28769 0.19629 27 O -0.05125 0.04320 0.19316 28 O -0.16156 -0.07691 0.11364 29 O -0.00140 0.02388 -0.36336 30 O -0.00973 0.00139 0.44337 31 O -0.45479 -0.00350 -0.66221 32 O 0.45515 -0.00191 -0.66305 33 O -0.00520 0.00464 -0.08992 34 O -0.04408 0.01927 0.28860 35 O -0.01982 -0.00306 -0.02699 36 O 0.02052 -0.01381 -0.02508 37 O -0.02899 0.17022 0.18209 38 O 0.03491 0.01161 -1.21772 39 O 0.03012 0.03308 -0.06052 40 O -0.00395 0.00681 -0.11509 41 O 0.01767 0.25895 0.39824 42 O -0.22737 -0.04028 0.26385 43 O 0.01336 0.10283 0.11278 44 O 0.00385 -0.00598 1.41482 45 O 0.00369 0.00870 1.40420 46 O -0.00358 -0.00195 1.41819 47 Ru -0.00182 -0.00262 1.62220 48 Ru -0.00952 0.01053 -2.38277 49 Ru -0.00275 -0.03131 0.19272 50 Ru 0.02079 0.01126 -0.35497 51 Ru -0.00886 -0.00996 -0.07011 52 Ru 0.03166 -0.00601 0.05056 53 Ru 0.11510 -0.03003 0.23142 54 Ru -0.29046 -0.18970 -0.08414 55 Ru -0.00136 0.00127 1.64493 56 Ru 0.00259 -0.01808 -2.35863 57 Ru 0.00201 0.04660 0.21344 58 Ru 0.01456 0.00076 -0.37775 59 Ru 0.00345 0.04497 -0.00319 60 Ru 0.01945 -0.11975 -0.31907 61 Ru 0.11744 -0.14345 0.13255 62 Ru -0.00154 0.00077 1.64453 63 Ru 0.00157 0.00862 -2.36690 64 Ru 0.02831 -0.00677 0.32849 65 Ru 0.01039 -0.00406 -0.34892 66 Ru 0.00727 0.00842 0.09556 67 Ru 0.02237 0.12207 -0.30712 68 Ru -0.08382 -0.14193 0.10680 69 O 0.25187 0.23676 0.10519 70 O 0.27383 -0.18234 0.12882 71 O 0.27069 0.04058 0.13111 72 Ti 0.08198 -0.03296 0.36605 73 Ti -0.04977 -0.02779 0.36485 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.194404 -0.001528 20.168759 ( 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 0.024042 -0.012354 23.370497 ( 0.0000, 0.0000, 0.0000) 9 O 3.204554 -0.000310 22.706180 ( 0.0000, 0.0000, 0.0000) 10 O 1.238501 1.551519 21.387842 ( 0.0000, 0.0000, 0.0000) 11 O 5.147617 1.549879 21.417674 ( 0.0000, 0.0000, 0.0000) 12 O 0.053102 -0.001318 25.661589 ( 0.0000, 0.0000, 0.0000) 13 O 4.469451 1.567760 24.640480 ( 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 3.194384 3.109639 20.173513 ( 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 0.019442 3.069252 23.328790 ( 0.0000, 0.0000, 0.0000) 23 O 3.203670 3.108394 22.709031 ( 0.0000, 0.0000, 0.0000) 24 O 1.242937 4.669889 21.409698 ( 0.0000, 0.0000, 0.0000) 25 O 5.139620 4.659108 21.423336 ( 0.0000, 0.0000, 0.0000) 26 O 0.062339 3.117845 25.878082 ( 0.0000, 0.0000, 0.0000) 27 O 4.448935 4.683943 24.704903 ( 0.0000, 0.0000, 0.0000) 28 O 1.993910 4.741470 24.695392 ( 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 3.202284 6.218978 20.172582 ( 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 0.005041 6.293185 23.337120 ( 0.0000, 0.0000, 0.0000) 38 O 3.205267 6.221276 22.671447 ( 0.0000, 0.0000, 0.0000) 39 O 1.241283 7.769931 21.405694 ( 0.0000, 0.0000, 0.0000) 40 O 5.141589 7.779472 21.419810 ( 0.0000, 0.0000, 0.0000) 41 O 0.002245 6.211476 25.874659 ( 0.0000, 0.0000, 0.0000) 42 O 4.445133 7.750949 24.740797 ( 0.0000, 0.0000, 0.0000) 43 O 2.006613 7.687736 24.720772 ( 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 -0.004434 -0.000392 21.429413 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184831 1.554008 21.440397 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216193 -0.011405 24.802878 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.044025 1.596528 24.619443 ( 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 -0.005848 3.105038 21.413465 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190445 4.631756 21.404626 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211760 3.116653 24.792490 ( 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 -0.007372 6.222523 21.419755 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190813 7.806536 21.402374 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.029202 7.746588 24.675537 ( 0.0000, 0.0000, 0.0000) 69 O 3.012262 2.934922 26.463984 ( 0.0000, 0.0000, 0.0000) 70 O 2.997498 0.184877 26.474171 ( 0.0000, 0.0000, 0.0000) 71 O 1.984544 1.562613 24.443877 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.218712 6.188864 24.431832 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.022787 4.649245 24.921686 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:07:34 -1.52 +inf -534.650253 3 1 iter: 2 05:08:34 -2.17 -2.59 -539.259104 3 1 iter: 3 05:09:33 -2.61 -1.77 -534.637087 3 1 iter: 4 05:10:33 -3.33 -2.69 -534.604412 3 1 iter: 5 05:11:32 -3.82 -2.81 -534.594684 3 1 iter: 6 05:12:31 -3.91 -3.02 -534.576875 3 1 iter: 7 05:13:30 -4.29 -3.00 -534.580791 3 1 iter: 8 05:14:29 -4.23 -3.12 -534.579622 3 1 iter: 9 05:15:29 -4.28 -3.11 -534.574990 3 1 iter: 10 05:16:28 -4.52 -3.05 -534.572939 2 1 iter: 11 05:17:27 -4.56 -3.33 -534.578895 3 1 iter: 12 05:18:27 -4.77 -3.36 -534.572595 3 1 iter: 13 05:19:26 -4.81 -3.58 -534.574577 2 1 iter: 14 05:20:26 -5.20 -3.60 -534.576577 2 1 iter: 15 05:21:25 -5.75 -3.58 -534.574562 2 1 iter: 16 05:22:24 -5.85 -3.82 -534.575023 2 1 iter: 17 05:23:24 -5.67 -3.90 -534.576622 3 1 iter: 18 05:24:23 -5.97 -3.80 -534.574582 3 1 iter: 19 05:25:23 -6.09 -3.83 -534.574995 3 1 iter: 20 05:26:22 -6.09 -4.09 -534.575416 2 1 iter: 21 05:27:22 -6.07 -4.02 -534.574565 2 1 iter: 22 05:28:21 -6.24 -4.33 -534.574302 2 1 iter: 23 05:29:20 -6.74 -4.34 -534.574627 2 1 iter: 24 05:30:20 -7.08 -4.63 -534.574162 2 1 iter: 25 05:31:19 -7.47 -4.57 -534.574365 2 1 Converged after 25 iterations. Dipole moment: (-71.107418, -53.521171, -0.293937) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +433.043677 Potential: -594.883166 External: +0.000000 XC: -396.341017 Entropy (-ST): -1.603908 Local: +24.408095 -------------------------- Free energy: -535.376319 Extrapolated: -534.574365 Dipole-layer corrected work functions: 5.684923, 6.576704 eV Fermi level: -6.13081 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.21783 0.46985 0 337 -6.21175 0.46132 0 338 -6.12332 0.32084 0 339 -6.05565 0.21364 1 336 -6.22114 0.47441 1 337 -6.13814 0.34554 1 338 -6.11044 0.29950 1 339 -6.06668 0.22996 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00161 -0.00345 -0.30097 1 O 0.00177 -0.00959 0.51842 2 O -0.45236 0.00031 -0.65771 3 O 0.45379 0.00070 -0.66014 4 O 0.00263 0.18844 -0.17643 5 O -0.03461 -0.02737 0.27046 6 O -0.01407 0.00345 -0.00098 7 O 0.00951 0.00228 -0.02038 8 O -0.08051 -0.04105 -0.21520 9 O 0.07155 -0.07589 0.08740 10 O 0.00819 -0.01032 0.06362 11 O 0.00431 -0.01696 -0.02142 12 O 0.01612 0.15726 0.04547 13 O -0.25864 -0.02174 -0.00364 14 O -0.00292 -0.02654 -0.36373 15 O 0.00092 0.00147 0.50611 16 O -0.45035 0.00331 -0.66710 17 O 0.45029 0.00106 -0.66775 18 O -0.00622 -0.18056 -0.17764 19 O -0.03624 -0.00825 0.25025 20 O -0.02431 -0.00019 -0.02962 21 O 0.02168 0.01075 -0.02889 22 O -0.10178 0.08092 0.18304 23 O 0.06092 0.09409 0.07930 24 O -0.01105 0.00515 -0.02572 25 O 0.05877 0.04269 -0.09541 26 O -0.03704 -0.35357 0.14218 27 O -0.10557 0.07895 0.09996 28 O -0.10551 -0.02433 0.01943 29 O -0.00142 0.02209 -0.36397 30 O -0.00983 0.00153 0.42161 31 O -0.45640 -0.00291 -0.66323 32 O 0.45656 -0.00127 -0.66405 33 O -0.00931 0.00162 -0.15317 34 O -0.03900 0.01297 0.30552 35 O -0.01939 -0.00355 -0.02747 36 O 0.01984 -0.01329 -0.02582 37 O -0.03409 0.03405 0.22680 38 O 0.04255 -0.00999 -1.08381 39 O 0.02090 0.04437 -0.08508 40 O 0.00917 0.00851 -0.14639 41 O 0.01871 0.27369 0.41602 42 O -0.19669 -0.06382 0.08181 43 O 0.05873 0.06569 0.00314 44 O 0.00312 -0.00550 1.41246 45 O 0.00308 0.00846 1.40130 46 O -0.00370 -0.00220 1.41333 47 Ru -0.00169 -0.00336 1.62253 48 Ru -0.00787 0.01040 -2.39661 49 Ru -0.00217 -0.00628 0.14233 50 Ru 0.02002 0.00854 -0.36041 51 Ru 0.00339 0.01021 -0.10605 52 Ru 0.02799 -0.01055 0.05712 53 Ru 0.08566 0.01679 0.18605 54 Ru -0.25459 -0.22159 0.05341 55 Ru -0.00124 0.00130 1.64651 56 Ru 0.00317 -0.01529 -2.35962 57 Ru 0.00215 0.02189 0.16960 58 Ru 0.01250 0.00888 -0.38162 59 Ru 0.01126 0.02148 0.01914 60 Ru 0.01611 -0.02423 -0.23506 61 Ru 0.09293 -0.15162 0.08625 62 Ru -0.00139 0.00113 1.64664 63 Ru 0.00252 0.00545 -2.36800 64 Ru 0.02763 -0.00470 0.29028 65 Ru 0.00962 -0.00502 -0.35367 66 Ru 0.00776 0.02260 0.08746 67 Ru 0.01489 0.03189 -0.21883 68 Ru -0.08997 -0.09829 0.13033 69 O 0.16689 0.19267 0.07957 70 O 0.18195 -0.06685 0.10403 71 O 0.18120 0.06951 0.29925 72 Ti -0.01515 -0.03817 0.74589 73 Ti -0.00459 -0.02648 0.18851 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO 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 3.194710 0.003428 20.163493 ( 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 0.016503 -0.019326 23.362685 ( 0.0000, 0.0000, 0.0000) 9 O 3.209500 -0.006809 22.707278 ( 0.0000, 0.0000, 0.0000) 10 O 1.237974 1.550746 21.389606 ( 0.0000, 0.0000, 0.0000) 11 O 5.147645 1.548681 21.416476 ( 0.0000, 0.0000, 0.0000) 12 O 0.043577 0.002352 25.647130 ( 0.0000, 0.0000, 0.0000) 13 O 4.461838 1.569165 24.646772 ( 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 3.194489 3.104810 20.168859 ( 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 0.010385 3.070680 23.328395 ( 0.0000, 0.0000, 0.0000) 23 O 3.208158 3.115262 22.710382 ( 0.0000, 0.0000, 0.0000) 24 O 1.243551 4.670997 21.409134 ( 0.0000, 0.0000, 0.0000) 25 O 5.140584 4.661458 21.419621 ( 0.0000, 0.0000, 0.0000) 26 O 0.052177 3.109544 25.893555 ( 0.0000, 0.0000, 0.0000) 27 O 4.446164 4.690500 24.722104 ( 0.0000, 0.0000, 0.0000) 28 O 1.989167 4.746276 24.706356 ( 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 3.201813 6.219236 20.167452 ( 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 0.003289 6.304223 23.340620 ( 0.0000, 0.0000, 0.0000) 38 O 3.208006 6.221672 22.631542 ( 0.0000, 0.0000, 0.0000) 39 O 1.242653 7.770949 21.402927 ( 0.0000, 0.0000, 0.0000) 40 O 5.141356 7.779147 21.414165 ( 0.0000, 0.0000, 0.0000) 41 O 0.002732 6.219130 25.894445 ( 0.0000, 0.0000, 0.0000) 42 O 4.438534 7.744831 24.762120 ( 0.0000, 0.0000, 0.0000) 43 O 2.008481 7.683503 24.734082 ( 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 -0.004947 -0.000948 21.427150 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186038 1.553697 21.443012 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216206 -0.014946 24.814116 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.036802 1.594687 24.606146 ( 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 -0.006229 3.106169 21.412694 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191659 4.625688 21.391200 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211614 3.114971 24.799438 ( 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 -0.006646 6.223654 21.423080 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192082 7.813167 21.389128 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.026455 7.741358 24.679229 ( 0.0000, 0.0000, 0.0000) 69 O 3.031424 2.954038 26.474392 ( 0.0000, 0.0000, 0.0000) 70 O 3.015527 0.170336 26.486435 ( 0.0000, 0.0000, 0.0000) 71 O 1.989763 1.562359 24.431821 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.220918 6.184276 24.405138 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.021480 4.645605 24.957655 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:33:29 -1.61 +inf -534.742149 3 1 iter: 2 05:34:29 -2.34 -2.51 -537.354055 3 1 iter: 3 05:35:28 -2.61 -1.85 -535.154907 4 1 iter: 4 05:36:28 -3.24 -2.32 -534.680641 4 1 iter: 5 05:37:27 -3.80 -2.91 -534.700504 3 1 iter: 6 05:38:27 -3.99 -2.76 -534.657651 3 1 iter: 7 05:39:26 -4.13 -3.05 -534.643486 3 1 iter: 8 05:40:25 -4.56 -3.10 -534.643008 2 1 iter: 9 05:41:25 -4.62 -3.22 -534.653952 3 1 iter: 10 05:42:24 -4.49 -3.18 -534.640432 3 1 iter: 11 05:43:24 -4.57 -3.33 -534.644392 2 1 iter: 12 05:44:23 -4.70 -3.05 -534.640435 2 1 iter: 13 05:45:23 -4.84 -3.59 -534.642326 2 1 iter: 14 05:46:22 -5.08 -3.53 -534.640409 3 1 iter: 15 05:47:22 -5.62 -3.75 -534.641622 2 1 iter: 16 05:48:21 -5.87 -3.85 -534.640584 2 1 iter: 17 05:49:20 -6.14 -3.96 -534.641612 2 1 iter: 18 05:50:19 -6.07 -3.98 -534.640943 2 1 iter: 19 05:51:18 -6.25 -4.00 -534.640702 2 1 iter: 20 05:52:18 -6.25 -4.20 -534.639509 2 1 iter: 21 05:53:17 -6.47 -3.86 -534.640877 2 1 iter: 22 05:54:17 -6.93 -4.16 -534.640383 2 1 iter: 23 05:55:16 -6.86 -4.40 -534.640620 2 1 iter: 24 05:56:15 -7.14 -4.17 -534.640284 2 1 iter: 25 05:57:15 -7.32 -4.52 -534.640479 2 1 iter: 26 05:58:14 -7.32 -4.80 -534.640404 2 1 iter: 27 05:59:14 -7.17 -4.83 -534.640631 2 1 iter: 28 06:00:13 -8.01 -5.09 -534.640558 2 1 Converged after 28 iterations. Dipole moment: (-68.946439, -52.893743, -0.301233) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.962836 Potential: -594.028242 External: +0.000000 XC: -396.141872 Entropy (-ST): -1.600312 Local: +24.366876 -------------------------- Free energy: -535.440714 Extrapolated: -534.640558 Dipole-layer corrected work functions: 5.683953, 6.597869 eV Fermi level: -6.14091 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.22948 0.47200 0 337 -6.22128 0.46051 0 338 -6.13395 0.32174 0 339 -6.06658 0.21485 1 336 -6.23131 0.47452 1 337 -6.14852 0.34601 1 338 -6.11953 0.29783 1 339 -6.07469 0.22683 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00152 -0.00715 -0.29838 1 O 0.00133 -0.01395 0.51351 2 O -0.45134 0.00035 -0.65748 3 O 0.45247 0.00075 -0.65966 4 O 0.01021 0.19760 -0.15763 5 O -0.03013 -0.02200 0.24599 6 O -0.00538 0.00430 -0.01389 7 O 0.00075 0.00316 -0.03070 8 O -0.05755 -0.03333 -0.14953 9 O 0.06132 -0.06186 0.08961 10 O 0.01583 0.00266 0.08413 11 O 0.00404 0.00093 -0.01522 12 O 0.03928 0.12347 0.14600 13 O -0.16909 -0.04793 -0.04289 14 O -0.00264 -0.02240 -0.36303 15 O 0.00083 0.00572 0.49962 16 O -0.44960 0.00256 -0.66633 17 O 0.44956 0.00037 -0.66708 18 O 0.00348 -0.19719 -0.18731 19 O -0.03076 -0.01423 0.24222 20 O -0.02230 -0.00261 -0.02878 21 O 0.01952 0.00744 -0.02784 22 O -0.04517 0.10875 0.21772 23 O 0.05212 0.09420 0.07184 24 O -0.02779 -0.01276 -0.02642 25 O 0.07566 0.03817 -0.10804 26 O 0.03713 -0.33191 0.06148 27 O -0.06272 0.10518 -0.03995 28 O -0.08390 0.00771 -0.09195 29 O -0.00126 0.02000 -0.36246 30 O -0.00975 0.00173 0.40427 31 O -0.45601 -0.00211 -0.66270 32 O 0.45597 -0.00039 -0.66342 33 O -0.02683 -0.00331 -0.20762 34 O -0.03218 0.00883 0.32511 35 O -0.01760 -0.00212 -0.02776 36 O 0.01763 -0.01088 -0.02579 37 O -0.05326 0.00702 0.24092 38 O 0.00637 -0.00443 -0.59126 39 O 0.01610 0.05586 -0.10555 40 O 0.00985 0.01329 -0.15776 41 O 0.01104 0.22265 0.36398 42 O -0.20434 -0.15277 -0.09000 43 O 0.04076 0.05745 -0.09665 44 O 0.00249 -0.00458 1.41878 45 O 0.00249 0.00757 1.40715 46 O -0.00369 -0.00239 1.41575 47 Ru -0.00149 -0.00415 1.62293 48 Ru -0.00630 0.01054 -2.39832 49 Ru -0.00149 0.02585 0.09062 50 Ru 0.01876 0.00906 -0.36206 51 Ru 0.01235 0.02356 -0.12562 52 Ru 0.02369 -0.01488 0.04979 53 Ru 0.03854 0.03848 0.11952 54 Ru -0.18873 -0.20668 0.15756 55 Ru -0.00107 0.00167 1.64818 56 Ru 0.00343 -0.01057 -2.35071 57 Ru 0.00178 -0.01052 0.12437 58 Ru 0.01071 0.01592 -0.37959 59 Ru 0.01889 0.01170 0.05371 60 Ru 0.01369 0.03919 -0.11558 61 Ru 0.03872 -0.13783 0.01744 62 Ru -0.00121 0.00140 1.64871 63 Ru 0.00316 0.00021 -2.35962 64 Ru 0.02598 -0.00242 0.24090 65 Ru 0.00871 -0.00960 -0.35609 66 Ru 0.01060 0.02597 0.08180 67 Ru 0.00806 -0.02466 -0.10634 68 Ru -0.07666 -0.05450 0.15418 69 O 0.08832 0.13123 0.09685 70 O 0.12089 -0.04715 0.13617 71 O 0.07142 0.04757 0.44527 72 Ti -0.05753 -0.05646 0.61088 73 Ti 0.05167 -0.06740 0.04789 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti OO O O O Ru Ru O Ru OOu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.195211 0.010748 20.156835 ( 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 0.009407 -0.025729 23.354589 ( 0.0000, 0.0000, 0.0000) 9 O 3.214527 -0.013143 22.709571 ( 0.0000, 0.0000, 0.0000) 10 O 1.237850 1.550274 21.392608 ( 0.0000, 0.0000, 0.0000) 11 O 5.147717 1.547878 21.415300 ( 0.0000, 0.0000, 0.0000) 12 O 0.036160 0.006920 25.637958 ( 0.0000, 0.0000, 0.0000) 13 O 4.453803 1.569359 24.651091 ( 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 3.194737 3.097521 20.161962 ( 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 0.002568 3.073876 23.331611 ( 0.0000, 0.0000, 0.0000) 23 O 3.212680 3.122556 22.712529 ( 0.0000, 0.0000, 0.0000) 24 O 1.243473 4.671548 21.408241 ( 0.0000, 0.0000, 0.0000) 25 O 5.142734 4.663986 21.414670 ( 0.0000, 0.0000, 0.0000) 26 O 0.044823 3.097847 25.906895 ( 0.0000, 0.0000, 0.0000) 27 O 4.443285 4.698078 24.734735 ( 0.0000, 0.0000, 0.0000) 28 O 1.984165 4.751078 24.713137 ( 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 3.200808 6.219349 20.159318 ( 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 0.000757 6.313458 23.347316 ( 0.0000, 0.0000, 0.0000) 38 O 3.210049 6.221987 22.594484 ( 0.0000, 0.0000, 0.0000) 39 O 1.244008 7.772781 21.398747 ( 0.0000, 0.0000, 0.0000) 40 O 5.141323 7.779119 21.406838 ( 0.0000, 0.0000, 0.0000) 41 O 0.003235 6.228396 25.916169 ( 0.0000, 0.0000, 0.0000) 42 O 4.429762 7.736232 24.777153 ( 0.0000, 0.0000, 0.0000) 43 O 2.010524 7.680432 24.742958 ( 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 -0.005119 -0.000925 21.423113 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187390 1.553164 21.445873 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.216220 -0.017092 24.825033 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.028628 1.590216 24.598178 ( 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 -0.006204 3.107195 21.413183 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192890 4.621868 21.379380 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211404 3.111534 24.805057 ( 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 -0.005836 6.225045 21.427061 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193226 7.817779 21.377519 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.023081 7.736502 24.684991 ( 0.0000, 0.0000, 0.0000) 69 O 3.048388 2.971791 26.484784 ( 0.0000, 0.0000, 0.0000) 70 O 3.032193 0.157305 26.499137 ( 0.0000, 0.0000, 0.0000) 71 O 1.994006 1.562623 24.429578 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.221439 6.179287 24.389356 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.021725 4.641054 24.987818 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:02:24 -1.71 +inf -535.696593 3 1 iter: 2 06:03:24 -1.32 -2.05 -627.331131 4 1 iter: 3 06:04:24 -1.58 -1.18 -536.598912 36 1 iter: 4 06:05:23 -1.94 -2.06 -534.876333 3 1 iter: 5 06:06:23 -2.62 -2.51 -534.883663 3 1 iter: 6 06:07:22 -3.10 -2.53 -534.794486 3 1 iter: 7 06:08:21 -2.96 -2.76 -534.696698 3 1 iter: 8 06:09:21 -3.57 -2.81 -534.712856 3 1 iter: 9 06:10:20 -3.74 -2.98 -534.681292 3 1 iter: 10 06:11:19 -4.03 -3.17 -534.717934 3 1 iter: 11 06:12:18 -4.23 -2.87 -534.683399 3 1 iter: 12 06:13:17 -4.52 -3.42 -534.682865 3 1 iter: 13 06:14:17 -4.66 -3.43 -534.688635 3 1 iter: 14 06:15:16 -4.70 -3.36 -534.681394 3 1 iter: 15 06:16:15 -5.05 -3.80 -534.682479 2 1 iter: 16 06:17:14 -5.53 -3.63 -534.683773 2 1 iter: 17 06:18:14 -5.73 -3.66 -534.683049 2 1 iter: 18 06:19:13 -5.76 -3.91 -534.682266 2 1 iter: 19 06:20:12 -6.10 -3.97 -534.683508 2 1 iter: 20 06:21:12 -6.41 -4.06 -534.682755 2 1 iter: 21 06:22:11 -6.58 -4.12 -534.682839 2 1 iter: 22 06:23:10 -6.60 -4.09 -534.682894 2 1 iter: 23 06:24:09 -6.55 -4.23 -534.683073 2 1 iter: 24 06:25:09 -6.59 -4.37 -534.682494 2 1 iter: 25 06:26:08 -7.04 -4.31 -534.682869 2 1 iter: 26 06:27:07 -7.09 -4.51 -534.682678 2 1 iter: 27 06:28:06 -7.12 -4.59 -534.682670 2 1 iter: 28 06:29:05 -7.21 -4.45 -534.682550 2 1 iter: 29 06:30:05 -7.47 -4.55 -534.682787 2 1 Converged after 29 iterations. Dipole moment: (-66.976644, -52.612905, -0.306246) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +429.902770 Potential: -592.374169 External: +0.000000 XC: -395.743389 Entropy (-ST): -1.601111 Local: +24.332558 -------------------------- Free energy: -535.483342 Extrapolated: -534.682787 Dipole-layer corrected work functions: 5.684179, 6.613302 eV Fermi level: -6.14874 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.23923 0.47464 0 337 -6.22818 0.45918 0 338 -6.14236 0.32270 0 339 -6.07530 0.21615 1 336 -6.23847 0.47360 1 337 -6.15624 0.34583 1 338 -6.12727 0.29769 1 339 -6.08121 0.22487 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00135 -0.01096 -0.29722 1 O 0.00067 -0.01800 0.50754 2 O -0.45121 0.00004 -0.65941 3 O 0.45206 0.00043 -0.66138 4 O 0.01231 0.16638 -0.06821 5 O -0.02509 -0.01100 0.21088 6 O 0.00658 0.00435 -0.03283 7 O -0.01091 0.00331 -0.04705 8 O -0.04158 -0.03227 -0.07135 9 O 0.05025 -0.04091 0.07693 10 O 0.01282 0.02008 0.09929 11 O 0.00964 0.02486 -0.00231 12 O 0.05789 0.04162 0.18823 13 O -0.05235 -0.06731 -0.06902 14 O -0.00230 -0.01742 -0.36194 15 O 0.00058 0.00950 0.49141 16 O -0.44934 0.00215 -0.66751 17 O 0.44942 0.00009 -0.66832 18 O 0.01574 -0.15964 -0.08436 19 O -0.02487 -0.02223 0.24375 20 O -0.01962 -0.00626 -0.02913 21 O 0.01668 0.00257 -0.02877 22 O -0.02019 0.10138 0.21641 23 O 0.05029 0.08481 0.04966 24 O -0.02991 -0.02247 -0.02612 25 O 0.05517 0.02992 -0.08141 26 O 0.00687 -0.28951 0.04200 27 O 0.01815 0.11682 -0.09033 28 O -0.04028 -0.01518 -0.14377 29 O -0.00102 0.01805 -0.35927 30 O -0.00915 0.00208 0.39084 31 O -0.45586 -0.00138 -0.66406 32 O 0.45569 0.00035 -0.66466 33 O -0.04425 -0.00529 -0.14191 34 O -0.02478 0.00500 0.35016 35 O -0.01478 0.00132 -0.02789 36 O 0.01452 -0.00607 -0.02636 37 O -0.05262 -0.05180 0.20993 38 O -0.02530 -0.02455 0.01387 39 O 0.02042 0.05585 -0.11509 40 O -0.00301 0.01821 -0.15501 41 O 0.02442 0.09312 0.28658 42 O -0.09595 -0.12192 -0.17041 43 O -0.02331 0.03661 -0.15122 44 O 0.00192 -0.00347 1.42122 45 O 0.00198 0.00598 1.40899 46 O -0.00357 -0.00203 1.41314 47 Ru -0.00122 -0.00524 1.62184 48 Ru -0.00478 0.01076 -2.40794 49 Ru 0.00063 0.06310 0.03489 50 Ru 0.01598 0.01490 -0.36255 51 Ru 0.01392 0.02354 -0.11950 52 Ru 0.02486 -0.01719 0.03270 53 Ru -0.02952 0.01133 0.08550 54 Ru -0.10395 -0.13565 0.18962 55 Ru -0.00087 0.00241 1.64800 56 Ru 0.00332 -0.00386 -2.35370 57 Ru 0.00257 -0.04907 0.07249 58 Ru 0.00859 0.02189 -0.37192 59 Ru 0.02020 0.00489 0.08230 60 Ru 0.01664 0.05772 -0.04499 61 Ru -0.01366 -0.06880 0.01061 62 Ru -0.00103 0.00172 1.64829 63 Ru 0.00343 -0.00693 -2.36359 64 Ru 0.02366 0.00016 0.16890 65 Ru 0.00693 -0.02043 -0.35921 66 Ru 0.01140 0.03926 0.06337 67 Ru 0.00757 -0.03451 -0.03560 68 Ru -0.06640 -0.03106 0.18656 69 O 0.05826 0.12864 0.04121 70 O 0.07109 -0.01162 0.12545 71 O -0.03050 -0.00580 0.52955 72 Ti -0.09492 -0.05228 0.36063 73 Ti -0.01346 -0.03316 -0.06076 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti OO O O O Ru Ru O Ru OOu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.195659 0.017182 20.152718 ( 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 0.005776 -0.028843 23.349948 ( 0.0000, 0.0000, 0.0000) 9 O 3.217516 -0.016422 22.712113 ( 0.0000, 0.0000, 0.0000) 10 O 1.238086 1.550516 21.395861 ( 0.0000, 0.0000, 0.0000) 11 O 5.147945 1.548092 21.414800 ( 0.0000, 0.0000, 0.0000) 12 O 0.034524 0.009611 25.638501 ( 0.0000, 0.0000, 0.0000) 13 O 4.449504 1.567980 24.651262 ( 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 3.195147 3.091251 20.157419 ( 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 -0.000901 3.077302 23.337398 ( 0.0000, 0.0000, 0.0000) 23 O 3.215482 3.127134 22.714451 ( 0.0000, 0.0000, 0.0000) 24 O 1.242805 4.671282 21.407327 ( 0.0000, 0.0000, 0.0000) 25 O 5.144757 4.665587 21.411018 ( 0.0000, 0.0000, 0.0000) 26 O 0.042153 3.087181 25.912967 ( 0.0000, 0.0000, 0.0000) 27 O 4.442384 4.703545 24.737709 ( 0.0000, 0.0000, 0.0000) 28 O 1.981516 4.752789 24.712680 ( 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 3.199502 6.219281 20.153132 ( 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 -0.001336 6.315797 23.354372 ( 0.0000, 0.0000, 0.0000) 38 O 3.210340 6.221559 22.580066 ( 0.0000, 0.0000, 0.0000) 39 O 1.244947 7.774670 21.394698 ( 0.0000, 0.0000, 0.0000) 40 O 5.141279 7.779491 21.400716 ( 0.0000, 0.0000, 0.0000) 41 O 0.003948 6.234059 25.930633 ( 0.0000, 0.0000, 0.0000) 42 O 4.424263 7.730288 24.779288 ( 0.0000, 0.0000, 0.0000) 43 O 2.010994 7.679826 24.743129 ( 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 -0.004897 -0.000403 21.419001 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188443 1.552598 21.447660 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.215601 -0.017557 24.831216 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.023339 1.585542 24.599145 ( 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 -0.005776 3.107665 21.415070 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193719 4.621709 21.373871 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211027 3.108612 24.807566 ( 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 -0.005288 6.226413 21.429917 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193829 7.818734 21.372301 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.020354 7.733945 24.691148 ( 0.0000, 0.0000, 0.0000) 69 O 3.056183 2.981386 26.489523 ( 0.0000, 0.0000, 0.0000) 70 O 3.040148 0.152080 26.506492 ( 0.0000, 0.0000, 0.0000) 71 O 1.995013 1.562652 24.439868 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.219530 6.176287 24.391565 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.021487 4.638658 24.998108 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:32:19 -2.26 +inf -535.262674 3 1 iter: 2 06:33:19 -1.61 -2.17 -589.996398 3 1 iter: 3 06:34:18 -1.85 -1.29 -535.589675 35 1 iter: 4 06:35:18 -2.37 -2.25 -534.816333 3 1 iter: 5 06:36:17 -3.03 -2.85 -534.809285 3 1 iter: 6 06:37:16 -3.51 -2.72 -534.761079 3 1 iter: 7 06:38:15 -3.50 -2.98 -534.709958 3 1 iter: 8 06:39:15 -4.08 -3.01 -534.764930 3 1 iter: 9 06:40:14 -4.31 -2.81 -534.713079 3 1 iter: 10 06:41:13 -4.57 -3.40 -534.712355 3 1 iter: 11 06:42:13 -4.85 -3.47 -534.709726 3 1 iter: 12 06:43:12 -5.12 -3.57 -534.711470 3 1 iter: 13 06:44:11 -5.22 -3.66 -534.709586 3 1 iter: 14 06:45:10 -5.28 -3.75 -534.710236 2 1 iter: 15 06:46:09 -5.37 -3.83 -534.707980 3 1 iter: 16 06:47:08 -5.81 -3.39 -534.708477 2 1 iter: 17 06:48:08 -5.97 -3.96 -534.708660 2 1 iter: 18 06:49:07 -6.35 -4.20 -534.709277 2 1 iter: 19 06:50:06 -6.52 -4.06 -534.708954 2 1 iter: 20 06:51:05 -6.88 -4.33 -534.709343 2 1 iter: 21 06:52:04 -6.89 -4.34 -534.708544 2 1 iter: 22 06:53:04 -6.88 -4.20 -534.709128 2 1 iter: 23 06:54:03 -7.02 -4.61 -534.709136 2 1 iter: 24 06:55:02 -7.38 -4.79 -534.709111 2 1 iter: 25 06:56:01 -7.72 -4.59 -534.709118 2 1 Converged after 25 iterations. Dipole moment: (-66.043569, -52.762730, -0.305890) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.878331 Potential: -590.758495 External: +0.000000 XC: -395.360448 Entropy (-ST): -1.604441 Local: +24.333714 -------------------------- Free energy: -535.511339 Extrapolated: -534.709118 Dipole-layer corrected work functions: 5.684256, 6.612301 eV Fermi level: -6.14828 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24028 0.47670 0 337 -6.22762 0.45904 0 338 -6.14177 0.32249 0 339 -6.07527 0.21679 1 336 -6.23783 0.47336 1 337 -6.15570 0.34569 1 338 -6.12740 0.29866 1 339 -6.08075 0.22488 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00129 -0.01244 -0.29748 1 O 0.00015 -0.01855 0.50296 2 O -0.45136 -0.00008 -0.66016 3 O 0.45206 0.00027 -0.66199 4 O 0.00136 0.12305 -0.02001 5 O -0.02049 0.00182 0.18000 6 O 0.01422 0.00422 -0.04939 7 O -0.01800 0.00334 -0.06112 8 O -0.02581 -0.02713 0.00721 9 O 0.02171 -0.02114 0.04686 10 O 0.00419 0.03272 0.10214 11 O 0.01564 0.03799 0.00619 12 O 0.05210 -0.04436 0.16923 13 O -0.01688 -0.06663 -0.05828 14 O -0.00204 -0.01366 -0.36093 15 O 0.00026 0.01028 0.48407 16 O -0.44945 0.00154 -0.66775 17 O 0.44966 -0.00037 -0.66849 18 O 0.01356 -0.10478 0.00290 19 O -0.02029 -0.02872 0.25805 20 O -0.01844 -0.00965 -0.03034 21 O 0.01517 -0.00221 -0.03060 22 O -0.01686 0.05970 0.17254 23 O 0.03078 0.06652 0.02852 24 O -0.02138 -0.02099 -0.01377 25 O 0.03739 0.02393 -0.04745 26 O 0.03396 -0.10224 -0.02675 27 O 0.05215 0.10691 -0.05304 28 O -0.06692 -0.05705 -0.11795 29 O -0.00085 0.01662 -0.35591 30 O -0.00818 0.00177 0.38466 31 O -0.45581 -0.00070 -0.66441 32 O 0.45564 0.00095 -0.66488 33 O -0.03646 0.00018 -0.06959 34 O -0.01894 0.00522 0.36802 35 O -0.01309 0.00487 -0.02811 36 O 0.01243 -0.00110 -0.02717 37 O -0.03329 -0.07280 0.11687 38 O -0.02674 -0.03321 0.31659 39 O 0.02982 0.04724 -0.10912 40 O -0.00306 0.01564 -0.14876 41 O 0.02431 0.03870 0.18428 42 O -0.03863 -0.09237 -0.14814 43 O -0.06896 0.04474 -0.13044 44 O 0.00163 -0.00161 1.42398 45 O 0.00177 0.00414 1.41127 46 O -0.00348 -0.00217 1.41235 47 Ru -0.00097 -0.00509 1.62190 48 Ru -0.00394 0.01151 -2.41181 49 Ru 0.00221 0.08744 0.00434 50 Ru 0.01327 0.02395 -0.36080 51 Ru 0.01014 0.01378 -0.07616 52 Ru 0.02603 -0.01113 0.02419 53 Ru -0.06989 -0.03317 0.04802 54 Ru -0.02073 -0.03494 0.15253 55 Ru -0.00076 0.00275 1.64838 56 Ru 0.00293 0.00032 -2.35625 57 Ru 0.00358 -0.07497 0.04345 58 Ru 0.00761 0.02256 -0.36183 59 Ru 0.01627 0.01217 0.10035 60 Ru 0.01620 0.02327 -0.00696 61 Ru -0.03786 -0.00802 -0.03085 62 Ru -0.00092 0.00134 1.64800 63 Ru 0.00331 -0.01183 -2.36672 64 Ru 0.02071 0.00210 0.11179 65 Ru 0.00579 -0.03209 -0.36172 66 Ru 0.01155 0.03744 0.05286 67 Ru 0.00767 -0.00662 0.00755 68 Ru -0.04823 -0.02469 0.17630 69 O 0.07531 0.14486 0.01509 70 O 0.07215 -0.00539 0.13705 71 O -0.08173 -0.01940 0.51016 72 Ti -0.09721 -0.02141 0.03875 73 Ti -0.05669 -0.02705 0.00591 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti OO O O O Ru Ru O Ru OOu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.196103 0.027544 20.147507 ( 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 0.001575 -0.032442 23.345258 ( 0.0000, 0.0000, 0.0000) 9 O 3.221037 -0.020177 22.716202 ( 0.0000, 0.0000, 0.0000) 10 O 1.238497 1.551704 21.402131 ( 0.0000, 0.0000, 0.0000) 11 O 5.148638 1.549384 21.414464 ( 0.0000, 0.0000, 0.0000) 12 O 0.034877 0.011350 25.644879 ( 0.0000, 0.0000, 0.0000) 13 O 4.444071 1.564544 24.649495 ( 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 3.195874 3.081605 20.152446 ( 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 -0.004727 3.082582 23.348607 ( 0.0000, 0.0000, 0.0000) 23 O 3.219068 3.133518 22.717411 ( 0.0000, 0.0000, 0.0000) 24 O 1.241463 4.670386 21.405994 ( 0.0000, 0.0000, 0.0000) 25 O 5.148054 4.667883 21.405887 ( 0.0000, 0.0000, 0.0000) 26 O 0.041186 3.073271 25.917691 ( 0.0000, 0.0000, 0.0000) 27 O 4.442516 4.711982 24.738677 ( 0.0000, 0.0000, 0.0000) 28 O 1.976836 4.752651 24.708396 ( 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 3.197223 6.219228 20.144627 ( 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 -0.004361 6.315576 23.365213 ( 0.0000, 0.0000, 0.0000) 38 O 3.209939 6.220158 22.572157 ( 0.0000, 0.0000, 0.0000) 39 O 1.246726 7.777990 21.387420 ( 0.0000, 0.0000, 0.0000) 40 O 5.141261 7.780334 21.390146 ( 0.0000, 0.0000, 0.0000) 41 O 0.005323 6.241648 25.950625 ( 0.0000, 0.0000, 0.0000) 42 O 4.417043 7.721606 24.776366 ( 0.0000, 0.0000, 0.0000) 43 O 2.009851 7.680853 24.738940 ( 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 -0.004350 0.000586 21.412551 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190255 1.551716 21.450225 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.213242 -0.018647 24.838756 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017199 1.579284 24.605318 ( 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 -0.004835 3.108484 21.419924 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194981 4.622412 21.368119 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209847 3.104960 24.808963 ( 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 -0.004425 6.228828 21.434395 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194621 7.819253 21.367315 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.016166 7.730657 24.702415 ( 0.0000, 0.0000, 0.0000) 69 O 3.065709 2.994705 26.494456 ( 0.0000, 0.0000, 0.0000) 70 O 3.049897 0.147260 26.517449 ( 0.0000, 0.0000, 0.0000) 71 O 1.994016 1.562469 24.466158 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.214609 6.172871 24.399311 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.019776 4.635462 25.007516 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:58:11 -1.97 +inf -535.842015 3 1 iter: 2 06:59:10 -1.28 -2.02 -637.786193 37 1 iter: 3 07:00:09 -1.55 -1.16 -537.197725 37 1 iter: 4 07:01:09 -1.87 -1.99 -534.978207 3 1 iter: 5 07:02:08 -2.62 -2.44 -534.895646 3 1 iter: 6 07:03:07 -3.17 -2.59 -534.828706 3 1 iter: 7 07:04:06 -3.07 -2.84 -534.753381 3 1 iter: 8 07:05:05 -3.68 -2.80 -534.762182 3 1 iter: 9 07:06:04 -3.92 -3.07 -534.738709 2 1 iter: 10 07:07:04 -4.17 -3.32 -534.737199 3 1 iter: 11 07:08:03 -4.54 -3.36 -534.749865 3 1 iter: 12 07:09:02 -4.81 -3.13 -534.740518 3 1 iter: 13 07:10:01 -4.96 -3.50 -534.741103 2 1 iter: 14 07:11:00 -4.90 -3.37 -534.739168 2 1 iter: 15 07:11:59 -5.15 -3.81 -534.736058 3 1 iter: 16 07:12:58 -5.48 -3.74 -534.737276 3 1 iter: 17 07:13:57 -5.76 -3.86 -534.740158 2 1 iter: 18 07:14:56 -5.93 -3.70 -534.738126 2 1 iter: 19 07:15:55 -6.27 -4.13 -534.737997 2 1 iter: 20 07:16:54 -6.55 -4.17 -534.738067 2 1 iter: 21 07:17:54 -6.40 -4.17 -534.738255 2 1 iter: 22 07:18:53 -6.44 -4.45 -534.737688 2 1 iter: 23 07:19:52 -6.88 -4.28 -534.738194 2 1 iter: 24 07:20:51 -7.18 -4.65 -534.738310 2 1 iter: 25 07:21:50 -7.33 -4.55 -534.738504 2 1 iter: 26 07:22:49 -7.77 -4.65 -534.738452 2 1 Converged after 26 iterations. Dipole moment: (-65.108076, -53.009591, -0.305858) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +425.051053 Potential: -588.527331 External: +0.000000 XC: -394.808501 Entropy (-ST): -1.609798 Local: +24.351226 -------------------------- Free energy: -535.543351 Extrapolated: -534.738452 Dipole-layer corrected work functions: 5.683845, 6.611793 eV Fermi level: -6.14782 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24158 0.47908 0 337 -6.22790 0.46010 0 338 -6.14101 0.32199 0 339 -6.07544 0.21771 1 336 -6.23786 0.47402 1 337 -6.15537 0.34591 1 338 -6.12820 0.30074 1 339 -6.08107 0.22603 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00094 -0.01318 -0.30214 1 O -0.00044 -0.01873 0.49767 2 O -0.45135 -0.00044 -0.65981 3 O 0.45186 -0.00021 -0.66139 4 O -0.00541 0.01547 0.06173 5 O -0.01302 0.02512 0.13597 6 O 0.02538 0.00450 -0.07508 7 O -0.02818 0.00419 -0.08315 8 O -0.01165 -0.01292 0.11326 9 O -0.02345 0.02725 0.01672 10 O -0.01094 0.04337 0.10299 11 O 0.02694 0.04976 0.02313 12 O 0.00804 -0.13827 0.12165 13 O -0.00392 -0.04618 -0.02846 14 O -0.00154 -0.00885 -0.36194 15 O -0.00027 0.01065 0.47417 16 O -0.44936 0.00117 -0.66683 17 O 0.44975 -0.00043 -0.66740 18 O 0.00268 -0.00470 0.07824 19 O -0.01298 -0.03641 0.28958 20 O -0.01721 -0.01470 -0.03200 21 O 0.01338 -0.00994 -0.03342 22 O 0.00151 0.00320 0.09907 23 O -0.01451 0.01318 0.02437 24 O 0.00215 -0.01346 0.01498 25 O 0.01570 0.01706 -0.01144 26 O 0.01777 0.08008 -0.07404 27 O 0.08816 0.04777 -0.00009 28 O -0.12578 -0.10157 -0.06937 29 O -0.00060 0.01534 -0.35342 30 O -0.00644 0.00133 0.37699 31 O -0.45511 0.00001 -0.66371 32 O 0.45502 0.00147 -0.66394 33 O -0.01614 0.00138 -0.00909 34 O -0.01014 0.00667 0.38941 35 O -0.01094 0.01017 -0.02853 36 O 0.00943 0.00654 -0.02904 37 O -0.03362 -0.05233 -0.01006 38 O -0.00686 -0.01500 0.48481 39 O 0.03850 0.01345 -0.06661 40 O 0.00606 -0.00762 -0.10872 41 O 0.00155 -0.07229 0.05513 42 O 0.05457 -0.02118 -0.05972 43 O -0.11589 0.06954 -0.07423 44 O 0.00130 0.00080 1.43001 45 O 0.00156 0.00158 1.41650 46 O -0.00329 -0.00239 1.41377 47 Ru -0.00059 -0.00504 1.62040 48 Ru -0.00291 0.01234 -2.41303 49 Ru 0.00382 0.11997 -0.02645 50 Ru 0.00881 0.04132 -0.35492 51 Ru 0.00340 -0.00289 0.02751 52 Ru 0.02979 -0.00593 0.00419 53 Ru -0.10216 -0.09388 0.07025 54 Ru 0.07483 0.07142 0.06165 55 Ru -0.00057 0.00328 1.64673 56 Ru 0.00222 0.00590 -2.35765 57 Ru 0.00502 -0.11000 0.01898 58 Ru 0.00633 0.02155 -0.34221 59 Ru 0.00538 0.02581 0.10615 60 Ru 0.01253 -0.01630 0.04550 61 Ru -0.05690 0.06518 -0.03834 62 Ru -0.00074 0.00093 1.64514 63 Ru 0.00288 -0.01803 -2.37016 64 Ru 0.01542 0.00613 0.04134 65 Ru 0.00441 -0.05309 -0.36438 66 Ru 0.01056 0.02582 0.01840 67 Ru 0.00962 0.03035 0.05570 68 Ru -0.02729 -0.03268 0.10734 69 O 0.09586 0.19107 0.01266 70 O 0.07833 -0.03323 0.07143 71 O -0.14303 -0.05833 0.39740 72 Ti -0.07269 0.00790 -0.28588 73 Ti -0.09039 -0.00636 0.11441 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.196335 0.035203 20.144911 ( 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 -0.001432 -0.034943 23.344031 ( 0.0000, 0.0000, 0.0000) 9 O 3.222975 -0.022051 22.719618 ( 0.0000, 0.0000, 0.0000) 10 O 1.238608 1.553399 21.408637 ( 0.0000, 0.0000, 0.0000) 11 O 5.149691 1.551283 21.414714 ( 0.0000, 0.0000, 0.0000) 12 O 0.035690 0.010126 25.652712 ( 0.0000, 0.0000, 0.0000) 13 O 4.439879 1.561118 24.647432 ( 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 3.196395 3.074586 20.150075 ( 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 -0.007117 3.086489 23.358859 ( 0.0000, 0.0000, 0.0000) 23 O 3.221179 3.138060 22.720197 ( 0.0000, 0.0000, 0.0000) 24 O 1.240535 4.669460 21.405364 ( 0.0000, 0.0000, 0.0000) 25 O 5.150810 4.669823 21.401966 ( 0.0000, 0.0000, 0.0000) 26 O 0.041137 3.064250 25.919256 ( 0.0000, 0.0000, 0.0000) 27 O 4.444163 4.718568 24.738653 ( 0.0000, 0.0000, 0.0000) 28 O 1.971092 4.750311 24.703477 ( 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 3.195337 6.219186 20.138164 ( 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 -0.007246 6.314069 23.373084 ( 0.0000, 0.0000, 0.0000) 38 O 3.209551 6.218956 22.574212 ( 0.0000, 0.0000, 0.0000) 39 O 1.248692 7.780575 21.381029 ( 0.0000, 0.0000, 0.0000) 40 O 5.141445 7.780740 21.380596 ( 0.0000, 0.0000, 0.0000) 41 O 0.006231 6.245772 25.965938 ( 0.0000, 0.0000, 0.0000) 42 O 4.412821 7.715221 24.772343 ( 0.0000, 0.0000, 0.0000) 43 O 2.007015 7.683325 24.733894 ( 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 -0.003850 0.001294 21.408556 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192113 1.550951 21.452134 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209746 -0.021033 24.845401 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014190 1.575747 24.611639 ( 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 -0.004027 3.109536 21.425499 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196068 4.622844 21.365087 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208068 3.103440 24.809080 ( 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 -0.003626 6.231022 21.437872 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195329 7.819963 21.365012 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012659 7.727768 24.712326 ( 0.0000, 0.0000, 0.0000) 69 O 3.073659 3.007366 26.498122 ( 0.0000, 0.0000, 0.0000) 70 O 3.057799 0.143728 26.526068 ( 0.0000, 0.0000, 0.0000) 71 O 1.990594 1.561219 24.493585 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.209554 6.170689 24.403365 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.016946 4.633176 25.014861 ( 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 07:24:59 -2.12 +inf -536.576457 3 1 iter: 2 07:25:59 -1.00 -1.92 -703.496977 35 1 iter: 3 07:26:58 -1.40 -1.05 -541.716868 36 1 iter: 4 07:27:57 -1.53 -1.72 -535.524669 3 1 iter: 5 07:28:56 -2.30 -2.15 -534.972962 4 1 iter: 6 07:29:56 -2.86 -2.47 -534.914972 4 1 iter: 7 07:30:55 -2.81 -2.69 -534.770759 3 1 iter: 8 07:31:54 -3.39 -2.81 -534.772337 3 1 iter: 9 07:32:54 -3.57 -3.04 -534.779249 3 1 iter: 10 07:33:53 -3.72 -2.91 -534.752873 3 1 iter: 11 07:34:52 -4.17 -3.37 -534.760175 3 1 iter: 12 07:35:51 -4.44 -3.29 -534.759247 3 1 iter: 13 07:36:50 -4.62 -3.29 -534.758082 3 1 iter: 14 07:37:49 -4.66 -3.36 -534.751742 3 1 iter: 15 07:38:48 -4.94 -3.39 -534.756484 3 1 iter: 16 07:39:47 -5.12 -3.52 -534.753069 3 1 iter: 17 07:40:47 -5.35 -3.68 -534.753334 3 1 iter: 18 07:41:46 -5.46 -3.64 -534.751931 3 1 iter: 19 07:42:45 -5.75 -3.97 -534.753224 2 1 iter: 20 07:43:44 -5.98 -4.04 -534.752484 2 1 iter: 21 07:44:43 -6.25 -4.19 -534.752849 2 1 iter: 22 07:45:42 -6.38 -4.26 -534.752781 2 1 iter: 23 07:46:41 -6.53 -4.29 -534.752779 2 1 iter: 24 07:47:40 -6.66 -4.24 -534.752674 2 1 iter: 25 07:48:39 -6.88 -4.50 -534.753421 2 1 iter: 26 07:49:38 -7.13 -4.39 -534.753012 2 1 iter: 27 07:50:37 -7.08 -4.68 -534.753025 2 1 iter: 28 07:51:36 -7.31 -4.85 -534.753220 2 1 iter: 29 07:52:35 -7.58 -4.54 -534.753204 2 1 Converged after 29 iterations. Dipole moment: (-64.459374, -52.948721, -0.305272) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +422.909826 Potential: -586.815973 External: +0.000000 XC: -394.407503 Entropy (-ST): -1.614957 Local: +24.367925 -------------------------- Free energy: -535.560682 Extrapolated: -534.753204 Dipole-layer corrected work functions: 5.684478, 6.610646 eV Fermi level: -6.14756 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24235 0.48046 0 337 -6.22816 0.46084 0 338 -6.14116 0.32267 0 339 -6.07530 0.21788 1 336 -6.23776 0.47424 1 337 -6.15477 0.34534 1 338 -6.12895 0.30240 1 339 -6.08234 0.22833 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00076 -0.01258 -0.30534 1 O -0.00073 -0.01819 0.49687 2 O -0.45081 -0.00067 -0.66158 3 O 0.45124 -0.00053 -0.66292 4 O -0.00959 -0.12872 0.13686 5 O -0.00657 0.04620 0.10751 6 O 0.03335 0.00485 -0.09266 7 O -0.03535 0.00505 -0.09808 8 O -0.00150 0.00281 0.17629 9 O -0.05344 0.06301 0.00017 10 O -0.00232 0.04414 0.08409 11 O 0.03267 0.05249 0.03698 12 O -0.03574 -0.17952 0.07808 13 O 0.00782 -0.02358 -0.00886 14 O -0.00119 -0.00546 -0.36231 15 O -0.00059 0.01003 0.46952 16 O -0.44873 0.00100 -0.66836 17 O 0.44921 -0.00030 -0.66877 18 O -0.00269 0.12646 0.14415 19 O -0.00662 -0.04061 0.32534 20 O -0.01609 -0.01890 -0.03283 21 O 0.01182 -0.01665 -0.03535 22 O 0.02060 -0.01443 0.03307 23 O -0.04891 -0.03387 0.01840 24 O 0.02938 -0.00027 0.04471 25 O -0.01017 0.00516 0.02189 26 O -0.01379 0.17954 -0.02712 27 O 0.06855 -0.00929 0.03871 28 O -0.12227 -0.09502 -0.01158 29 O -0.00050 0.01445 -0.35122 30 O -0.00484 0.00094 0.37264 31 O -0.45401 0.00044 -0.66547 32 O 0.45396 0.00169 -0.66549 33 O -0.00605 -0.00561 0.08781 34 O -0.00198 0.00800 0.40394 35 O -0.00948 0.01438 -0.02829 36 O 0.00723 0.01285 -0.03020 37 O -0.02194 -0.00704 -0.06278 38 O -0.00808 0.01002 0.40561 39 O 0.03112 -0.03414 0.00745 40 O 0.00739 -0.04454 -0.03238 41 O 0.01299 -0.15127 -0.06092 42 O 0.10454 0.04478 0.00672 43 O -0.11936 0.06898 -0.00918 44 O 0.00099 0.00305 1.43060 45 O 0.00139 -0.00079 1.41632 46 O -0.00304 -0.00257 1.41147 47 Ru -0.00031 -0.00480 1.61836 48 Ru -0.00222 0.01293 -2.41830 49 Ru 0.00429 0.13958 -0.04192 50 Ru 0.00550 0.05495 -0.34496 51 Ru 0.00240 -0.01418 0.11098 52 Ru 0.02615 -0.00033 0.00234 53 Ru -0.09155 -0.11705 0.06360 54 Ru 0.09251 0.07629 0.00171 55 Ru -0.00040 0.00352 1.64429 56 Ru 0.00161 0.00933 -2.36394 57 Ru 0.00554 -0.13142 0.00844 58 Ru 0.00529 0.01828 -0.32326 59 Ru -0.00062 0.03352 0.09606 60 Ru 0.00685 -0.03376 0.07411 61 Ru -0.06142 0.08971 -0.00920 62 Ru -0.00061 0.00059 1.64171 63 Ru 0.00245 -0.02180 -2.37810 64 Ru 0.01119 0.01002 -0.00956 65 Ru 0.00363 -0.06863 -0.36350 66 Ru 0.01330 0.00842 -0.01705 67 Ru 0.01239 0.04564 0.07645 68 Ru -0.02170 -0.03853 0.03805 69 O 0.07502 0.16491 -0.04550 70 O 0.09523 -0.04969 0.04098 71 O -0.11833 -0.03920 0.25956 72 Ti -0.03865 -0.00051 -0.37569 73 Ti -0.09620 0.02506 0.16937 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.196263 0.036360 20.146457 ( 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 -0.002331 -0.035480 23.347077 ( 0.0000, 0.0000, 0.0000) 9 O 3.222602 -0.021236 22.721436 ( 0.0000, 0.0000, 0.0000) 10 O 1.238725 1.555156 21.413425 ( 0.0000, 0.0000, 0.0000) 11 O 5.150863 1.553337 21.415636 ( 0.0000, 0.0000, 0.0000) 12 O 0.036490 0.006079 25.659978 ( 0.0000, 0.0000, 0.0000) 13 O 4.438395 1.558705 24.645533 ( 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 3.196605 3.073684 20.151746 ( 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 -0.007149 3.088244 23.365054 ( 0.0000, 0.0000, 0.0000) 23 O 3.220994 3.139150 22.721968 ( 0.0000, 0.0000, 0.0000) 24 O 1.240545 4.668887 21.405917 ( 0.0000, 0.0000, 0.0000) 25 O 5.152009 4.670717 21.400624 ( 0.0000, 0.0000, 0.0000) 26 O 0.041732 3.062902 25.918394 ( 0.0000, 0.0000, 0.0000) 27 O 4.446319 4.721165 24.737627 ( 0.0000, 0.0000, 0.0000) 28 O 1.966461 4.746845 24.699589 ( 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 3.194278 6.219013 20.136884 ( 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 -0.008998 6.312084 23.376115 ( 0.0000, 0.0000, 0.0000) 38 O 3.208945 6.218511 22.584315 ( 0.0000, 0.0000, 0.0000) 39 O 1.250129 7.781168 21.378143 ( 0.0000, 0.0000, 0.0000) 40 O 5.141708 7.780110 21.375566 ( 0.0000, 0.0000, 0.0000) 41 O 0.006945 6.244669 25.971362 ( 0.0000, 0.0000, 0.0000) 42 O 4.412928 7.713341 24.768216 ( 0.0000, 0.0000, 0.0000) 43 O 2.003438 7.686361 24.729708 ( 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 -0.003456 0.001499 21.408672 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193434 1.550556 21.453047 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206328 -0.024021 24.848839 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014764 1.575051 24.616513 ( 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 -0.003548 3.110558 21.430283 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196628 4.623037 21.365905 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206082 3.104366 24.808324 ( 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 -0.003019 6.232238 21.439072 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195799 7.820530 21.366243 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.010656 7.726081 24.717803 ( 0.0000, 0.0000, 0.0000) 69 O 3.077216 3.015068 26.498278 ( 0.0000, 0.0000, 0.0000) 70 O 3.061941 0.142529 26.530318 ( 0.0000, 0.0000, 0.0000) 71 O 1.986385 1.559931 24.514198 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.205892 6.169889 24.403729 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.013834 4.632838 25.017862 ( 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 07:54:45 -2.54 +inf -535.027503 3 1 iter: 2 07:55:45 -1.92 -2.33 -563.388563 3 1 iter: 3 07:56:44 -2.16 -1.41 -535.028062 4 1 iter: 4 07:57:43 -2.87 -2.48 -534.821229 3 1 iter: 5 07:58:43 -3.33 -2.94 -534.792820 3 1 iter: 6 07:59:42 -3.79 -2.98 -534.776051 3 1 iter: 7 08:00:41 -4.14 -3.42 -534.766239 3 1 iter: 8 08:01:40 -4.71 -3.49 -534.783506 3 1 iter: 9 08:02:39 -4.70 -3.16 -534.766554 3 1 iter: 10 08:03:38 -5.09 -3.57 -534.771033 3 1 iter: 11 08:04:38 -5.21 -3.53 -534.765236 3 1 iter: 12 08:05:37 -5.45 -3.75 -534.767965 3 1 iter: 13 08:06:36 -5.47 -3.72 -534.766582 3 1 iter: 14 08:07:35 -5.90 -4.05 -534.766803 2 1 iter: 15 08:08:35 -6.29 -4.28 -534.766555 2 1 iter: 16 08:09:34 -6.52 -4.13 -534.767429 2 1 iter: 17 08:10:33 -7.00 -4.32 -534.767251 2 1 iter: 18 08:11:33 -6.87 -4.40 -534.767352 2 1 iter: 19 08:12:32 -6.92 -4.52 -534.767218 2 1 iter: 20 08:13:31 -7.24 -4.84 -534.767038 2 1 iter: 21 08:14:30 -7.66 -4.85 -534.767433 2 1 Converged after 21 iterations. Dipole moment: (-64.308194, -52.550218, -0.305452) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +422.114309 Potential: -586.172729 External: +0.000000 XC: -394.273801 Entropy (-ST): -1.617271 Local: +24.373423 -------------------------- Free energy: -535.576069 Extrapolated: -534.767433 Dipole-layer corrected work functions: 5.683732, 6.610448 eV Fermi level: -6.14709 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24128 0.47965 0 337 -6.22870 0.46227 0 338 -6.14089 0.32301 0 339 -6.07469 0.21767 1 336 -6.23804 0.47526 1 337 -6.15441 0.34553 1 338 -6.12888 0.30306 1 339 -6.08305 0.23011 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00068 -0.01138 -0.30648 1 O -0.00060 -0.01747 0.49976 2 O -0.45109 -0.00067 -0.65920 3 O 0.45153 -0.00058 -0.66035 4 O -0.00741 -0.14866 0.12884 5 O -0.00265 0.05766 0.11171 6 O 0.03304 0.00503 -0.09481 7 O -0.03471 0.00548 -0.09919 8 O 0.00551 -0.00187 0.16605 9 O -0.06020 0.06843 -0.00826 10 O 0.01932 0.03655 0.06304 11 O 0.02655 0.04402 0.04105 12 O -0.06978 -0.16826 0.04512 13 O -0.00524 -0.00797 0.00513 14 O -0.00102 -0.00437 -0.36255 15 O -0.00058 0.00923 0.47053 16 O -0.44908 0.00129 -0.66623 17 O 0.44954 0.00022 -0.66653 18 O -0.00388 0.15194 0.13133 19 O -0.00289 -0.03945 0.35521 20 O -0.01709 -0.02033 -0.03341 21 O 0.01253 -0.01961 -0.03664 22 O 0.01320 -0.03213 -0.02511 23 O -0.05756 -0.04964 0.01342 24 O 0.03939 0.01306 0.06195 25 O -0.02735 0.00017 0.04863 26 O -0.03414 0.18063 0.04775 27 O 0.00456 -0.02170 0.04711 28 O -0.06350 -0.05252 0.02333 29 O -0.00055 0.01465 -0.35119 30 O -0.00376 0.00055 0.37275 31 O -0.45413 0.00021 -0.66350 32 O 0.45410 0.00129 -0.66340 33 O 0.00344 -0.00550 0.14058 34 O 0.00361 0.00848 0.40540 35 O -0.01094 0.01549 -0.02823 36 O 0.00815 0.01513 -0.03111 37 O 0.00141 0.04520 -0.09053 38 O -0.03609 0.02529 0.13815 39 O 0.02056 -0.04334 0.04844 40 O 0.00451 -0.04151 0.01131 41 O 0.01032 -0.12548 -0.08676 42 O 0.06078 0.05481 0.04839 43 O -0.08477 0.04122 0.04114 44 O 0.00087 0.00347 1.43152 45 O 0.00133 -0.00117 1.41689 46 O -0.00276 -0.00267 1.41231 47 Ru -0.00019 -0.00508 1.62139 48 Ru -0.00208 0.01294 -2.41213 49 Ru 0.00323 0.13659 -0.02981 50 Ru 0.00431 0.06044 -0.33369 51 Ru 0.00675 -0.01678 0.14165 52 Ru 0.01804 0.00676 0.01372 53 Ru -0.04411 -0.08695 0.06498 54 Ru 0.04010 0.01182 -0.00256 55 Ru -0.00028 0.00400 1.64695 56 Ru 0.00121 0.00948 -2.35948 57 Ru 0.00494 -0.12907 0.02288 58 Ru 0.00479 0.01271 -0.31087 59 Ru 0.00191 0.02939 0.07149 60 Ru 0.00087 -0.01994 0.07931 61 Ru -0.03928 0.05521 -0.00151 62 Ru -0.00055 0.00036 1.64411 63 Ru 0.00207 -0.02183 -2.37445 64 Ru 0.00856 0.01204 -0.01231 65 Ru 0.00363 -0.07243 -0.35919 66 Ru 0.01617 -0.01233 -0.02842 67 Ru 0.01239 0.02662 0.07507 68 Ru -0.02306 -0.03309 -0.02207 69 O 0.08567 0.18667 -0.03621 70 O 0.11119 -0.06419 0.03802 71 O -0.08700 -0.01830 0.18267 72 Ti -0.01297 -0.02704 -0.25668 73 Ti -0.07379 0.03972 0.15644 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.196140 0.036400 20.150185 ( 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 -0.005124 -0.037972 23.353376 ( 0.0000, 0.0000, 0.0000) 9 O 3.221882 -0.019995 22.724288 ( 0.0000, 0.0000, 0.0000) 10 O 1.239442 1.558426 21.422417 ( 0.0000, 0.0000, 0.0000) 11 O 5.153155 1.557133 21.417680 ( 0.0000, 0.0000, 0.0000) 12 O 0.034073 -0.002742 25.669187 ( 0.0000, 0.0000, 0.0000) 13 O 4.434594 1.555103 24.644033 ( 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 3.196935 3.074227 20.155754 ( 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 -0.008869 3.090546 23.373727 ( 0.0000, 0.0000, 0.0000) 23 O 3.220522 3.141305 22.725191 ( 0.0000, 0.0000, 0.0000) 24 O 1.241481 4.668562 21.408025 ( 0.0000, 0.0000, 0.0000) 25 O 5.153415 4.672582 21.398935 ( 0.0000, 0.0000, 0.0000) 26 O 0.039726 3.062308 25.921974 ( 0.0000, 0.0000, 0.0000) 27 O 4.448709 4.726290 24.740243 ( 0.0000, 0.0000, 0.0000) 28 O 1.957797 4.741923 24.696260 ( 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 3.192596 6.218691 20.136922 ( 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 -0.011880 6.312693 23.379663 ( 0.0000, 0.0000, 0.0000) 38 O 3.207367 6.218521 22.593056 ( 0.0000, 0.0000, 0.0000) 39 O 1.252963 7.781503 21.374229 ( 0.0000, 0.0000, 0.0000) 40 O 5.142087 7.778386 21.367009 ( 0.0000, 0.0000, 0.0000) 41 O 0.008308 6.242322 25.982273 ( 0.0000, 0.0000, 0.0000) 42 O 4.412313 7.709903 24.767121 ( 0.0000, 0.0000, 0.0000) 43 O 1.996874 7.690663 24.726987 ( 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 -0.002721 0.001404 21.411276 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196010 1.550056 21.455453 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200409 -0.030785 24.857611 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014484 1.573128 24.621649 ( 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 -0.002765 3.112868 21.438906 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197719 4.621987 21.366200 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202194 3.106281 24.808365 ( 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 -0.001549 6.233974 21.441027 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197023 7.822997 21.367056 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.006514 7.721934 24.726266 ( 0.0000, 0.0000, 0.0000) 69 O 3.088562 3.035127 26.500423 ( 0.0000, 0.0000, 0.0000) 70 O 3.074447 0.136207 26.540675 ( 0.0000, 0.0000, 0.0000) 71 O 1.979082 1.557518 24.547379 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.200431 6.166721 24.394555 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007575 4.632304 25.032555 ( 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 08:16:40 -2.01 +inf -535.850667 2 1 iter: 2 08:17:40 -1.27 -2.04 -635.730416 37 1 iter: 3 08:18:39 -1.61 -1.16 -537.746197 35 1 iter: 4 08:19:39 -1.98 -1.94 -534.963563 3 1 iter: 5 08:20:38 -2.66 -2.64 -534.954026 4 1 iter: 6 08:21:38 -3.16 -2.57 -534.869175 3 1 iter: 7 08:22:37 -3.03 -2.85 -534.818077 3 1 iter: 8 08:23:37 -3.72 -2.69 -534.798116 3 1 iter: 9 08:24:36 -4.12 -3.21 -534.784839 3 1 iter: 10 08:25:36 -4.21 -3.34 -534.781028 2 1 iter: 11 08:26:35 -4.54 -3.20 -534.788852 3 1 iter: 12 08:27:35 -4.96 -3.26 -534.785435 3 1 iter: 13 08:28:34 -5.14 -3.53 -534.788003 2 1 iter: 14 08:29:34 -5.07 -3.38 -534.783341 3 1 iter: 15 08:30:34 -5.23 -3.84 -534.783735 2 1 iter: 16 08:31:34 -5.78 -3.85 -534.783021 2 1 iter: 17 08:32:33 -5.96 -3.97 -534.784787 3 1 iter: 18 08:33:33 -6.17 -4.00 -534.783558 2 1 iter: 19 08:34:32 -6.26 -4.18 -534.783546 2 1 iter: 20 08:35:31 -6.50 -4.07 -534.784732 2 1 iter: 21 08:36:31 -6.58 -3.97 -534.783935 2 1 iter: 22 08:37:30 -6.59 -4.48 -534.783576 2 1 iter: 23 08:38:29 -7.16 -4.46 -534.784132 2 1 iter: 24 08:39:29 -7.06 -4.52 -534.784027 2 1 iter: 25 08:40:28 -7.27 -4.55 -534.783879 2 1 iter: 26 08:41:28 -7.72 -4.90 -534.783944 2 1 Converged after 26 iterations. Dipole moment: (-63.488385, -51.222584, -0.307377) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.072496 Potential: -585.328794 External: +0.000000 XC: -394.093979 Entropy (-ST): -1.619648 Local: +24.376157 -------------------------- Free energy: -535.593768 Extrapolated: -534.783944 Dipole-layer corrected work functions: 5.684458, 6.617012 eV Fermi level: -6.15073 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24472 0.47938 0 337 -6.23298 0.46317 0 338 -6.14460 0.32311 0 339 -6.07805 0.21725 1 336 -6.24196 0.47564 1 337 -6.15765 0.34486 1 338 -6.13278 0.30349 1 339 -6.08838 0.23266 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00046 -0.01069 -0.30951 1 O -0.00024 -0.01747 0.50699 2 O -0.45141 -0.00068 -0.66017 3 O 0.45177 -0.00066 -0.66098 4 O -0.00005 -0.11560 0.07309 5 O 0.00417 0.07470 0.13798 6 O 0.03095 0.00555 -0.09202 7 O -0.03185 0.00634 -0.09516 8 O 0.01273 0.00695 0.11932 9 O -0.06678 0.07542 -0.00464 10 O 0.02573 0.02524 0.04724 11 O 0.00532 0.02535 0.04291 12 O -0.09594 -0.05726 0.00313 13 O -0.01361 -0.00056 0.02004 14 O -0.00063 -0.00268 -0.36410 15 O -0.00050 0.00886 0.47557 16 O -0.44935 0.00172 -0.66749 17 O 0.44976 0.00099 -0.66764 18 O -0.00416 0.13216 0.06930 19 O 0.00405 -0.03454 0.40074 20 O -0.01773 -0.02115 -0.03382 21 O 0.01301 -0.02269 -0.03809 22 O 0.01729 -0.06295 -0.09462 23 O -0.07028 -0.05852 0.02497 24 O 0.04097 0.02602 0.08166 25 O -0.04144 -0.00947 0.08425 26 O -0.06222 0.11498 0.14155 27 O -0.09544 -0.00370 0.03428 28 O 0.02295 0.00021 0.00544 29 O -0.00064 0.01578 -0.35349 30 O -0.00186 0.00022 0.37241 31 O -0.45427 -0.00002 -0.66495 32 O 0.45424 0.00077 -0.66468 33 O 0.01817 -0.00469 0.15490 34 O 0.01414 0.00576 0.40868 35 O -0.01284 0.01543 -0.02736 36 O 0.00935 0.01673 -0.03176 37 O 0.04074 0.07860 -0.13370 38 O -0.02582 0.03780 -0.18014 39 O -0.00091 -0.03544 0.09651 40 O 0.00313 0.00259 0.07426 41 O -0.00504 -0.05536 -0.06542 42 O -0.03529 0.03216 0.07720 43 O -0.02508 -0.00527 0.08638 44 O 0.00067 0.00391 1.42962 45 O 0.00116 -0.00199 1.41436 46 O -0.00218 -0.00245 1.41055 47 Ru 0.00003 -0.00562 1.62180 48 Ru -0.00161 0.01256 -2.41259 49 Ru 0.00120 0.13248 -0.01158 50 Ru 0.00173 0.06761 -0.31255 51 Ru 0.01705 -0.00936 0.13702 52 Ru 0.00694 0.01230 0.02102 53 Ru 0.01989 -0.01144 0.05754 54 Ru -0.05065 -0.05873 0.04042 55 Ru -0.00002 0.00430 1.64665 56 Ru 0.00051 0.00917 -2.35915 57 Ru 0.00402 -0.12482 0.04488 58 Ru 0.00303 0.00095 -0.29126 59 Ru 0.01056 0.01125 0.01722 60 Ru -0.00895 0.01850 0.08318 61 Ru -0.01941 -0.01889 0.01893 62 Ru -0.00035 0.00049 1.64376 63 Ru 0.00130 -0.02106 -2.37574 64 Ru 0.00359 0.01499 -0.00341 65 Ru 0.00294 -0.07323 -0.34810 66 Ru 0.01246 -0.03755 -0.05507 67 Ru 0.00687 -0.01505 0.06196 68 Ru -0.02552 -0.01906 -0.10524 69 O 0.10894 0.18210 -0.05852 70 O 0.12366 -0.09060 0.03127 71 O -0.02333 0.00162 0.06315 72 Ti 0.02073 -0.06673 0.06292 73 Ti -0.01765 0.04762 0.06516 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.196121 0.035028 20.153032 ( 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 -0.007317 -0.040031 23.358271 ( 0.0000, 0.0000, 0.0000) 9 O 3.220846 -0.018697 22.725895 ( 0.0000, 0.0000, 0.0000) 10 O 1.240112 1.560650 21.428555 ( 0.0000, 0.0000, 0.0000) 11 O 5.154507 1.559597 21.419447 ( 0.0000, 0.0000, 0.0000) 12 O 0.029961 -0.008216 25.672706 ( 0.0000, 0.0000, 0.0000) 13 O 4.431723 1.553179 24.644271 ( 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 3.076238 20.158773 ( 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 -0.010446 3.090815 23.376843 ( 0.0000, 0.0000, 0.0000) 23 O 3.219515 3.142310 22.727564 ( 0.0000, 0.0000, 0.0000) 24 O 1.242750 4.668918 21.410569 ( 0.0000, 0.0000, 0.0000) 25 O 5.153586 4.673709 21.399073 ( 0.0000, 0.0000, 0.0000) 26 O 0.036356 3.063203 25.928006 ( 0.0000, 0.0000, 0.0000) 27 O 4.448319 4.729970 24.744163 ( 0.0000, 0.0000, 0.0000) 28 O 1.952747 4.739640 24.695486 ( 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 3.191894 6.218461 20.138923 ( 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 -0.012986 6.315544 23.379477 ( 0.0000, 0.0000, 0.0000) 38 O 3.206474 6.219198 22.592303 ( 0.0000, 0.0000, 0.0000) 39 O 1.254693 7.781244 21.373353 ( 0.0000, 0.0000, 0.0000) 40 O 5.142317 7.777550 21.362881 ( 0.0000, 0.0000, 0.0000) 41 O 0.008980 6.240654 25.989432 ( 0.0000, 0.0000, 0.0000) 42 O 4.410763 7.707680 24.770156 ( 0.0000, 0.0000, 0.0000) 43 O 1.992793 7.692464 24.728415 ( 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 -0.002060 0.001147 21.414789 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197710 1.549937 21.457387 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197205 -0.035237 24.864607 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012895 1.571274 24.623751 ( 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 -0.002177 3.114450 21.443962 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198312 4.621045 21.366503 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199434 3.107043 24.809392 ( 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 -0.000445 6.234456 21.441461 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197952 7.824883 21.367261 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.003512 7.718780 24.729609 ( 0.0000, 0.0000, 0.0000) 69 O 3.099029 3.051628 26.501761 ( 0.0000, 0.0000, 0.0000) 70 O 3.085578 0.129335 26.548555 ( 0.0000, 0.0000, 0.0000) 71 O 1.974903 1.555963 24.565518 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197952 6.163265 24.386184 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003668 4.632311 25.045950 ( 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 08:43:38 -2.33 +inf -534.859322 3 1 iter: 2 08:44:38 -2.37 -2.61 -542.930461 3 1 iter: 3 08:45:37 -2.62 -1.66 -534.827011 3 1 iter: 4 08:46:36 -3.49 -2.95 -534.810831 3 1 iter: 5 08:47:36 -3.88 -3.18 -534.797784 3 1 iter: 6 08:48:35 -4.30 -3.40 -534.794820 3 1 iter: 7 08:49:35 -4.74 -3.41 -534.794362 3 1 iter: 8 08:50:34 -4.92 -3.41 -534.797853 3 1 iter: 9 08:51:34 -5.13 -3.53 -534.792243 3 1 iter: 10 08:52:34 -5.40 -3.60 -534.795830 2 1 iter: 11 08:53:33 -5.40 -3.59 -534.792608 3 1 iter: 12 08:54:33 -5.47 -3.47 -534.794246 2 1 iter: 13 08:55:32 -5.85 -4.13 -534.793369 2 1 iter: 14 08:56:31 -6.26 -4.15 -534.794046 2 1 iter: 15 08:57:31 -6.75 -4.20 -534.793956 2 1 iter: 16 08:58:30 -6.67 -4.28 -534.794566 2 1 iter: 17 08:59:29 -6.74 -4.20 -534.793428 2 1 iter: 18 09:00:29 -6.75 -4.07 -534.794262 2 1 iter: 19 09:01:28 -6.98 -4.45 -534.793827 2 1 iter: 20 09:02:27 -7.19 -4.49 -534.794094 2 1 iter: 21 09:03:27 -7.25 -4.64 -534.793795 2 1 iter: 22 09:04:26 -7.57 -4.79 -534.793884 2 1 Converged after 22 iterations. Dipole moment: (-62.670806, -50.201764, -0.309851) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.520994 Potential: -584.868000 External: +0.000000 XC: -394.008875 Entropy (-ST): -1.619095 Local: +24.371545 -------------------------- Free energy: -535.603431 Extrapolated: -534.793884 Dipole-layer corrected work functions: 5.684212, 6.624275 eV Fermi level: -6.15424 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24800 0.47907 0 337 -6.23677 0.46357 0 338 -6.14748 0.32207 0 339 -6.08175 0.21754 1 336 -6.24564 0.47587 1 337 -6.16117 0.34487 1 338 -6.13615 0.30326 1 339 -6.09215 0.23304 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00039 -0.01042 -0.30952 1 O 0.00001 -0.01768 0.51008 2 O -0.45178 -0.00051 -0.65811 3 O 0.45204 -0.00052 -0.65869 4 O 0.00344 -0.04957 0.00426 5 O 0.00947 0.08408 0.17199 6 O 0.02779 0.00599 -0.08753 7 O -0.02845 0.00695 -0.08965 8 O 0.01992 0.02741 0.05756 9 O -0.06470 0.06499 0.01098 10 O 0.00162 0.00452 0.03345 11 O -0.00439 -0.00002 0.04243 12 O -0.09750 0.00442 0.00160 13 O -0.00698 0.00228 0.03133 14 O -0.00050 -0.00257 -0.36541 15 O -0.00043 0.00903 0.47835 16 O -0.44964 0.00164 -0.66559 17 O 0.44997 0.00114 -0.66565 18 O -0.00407 0.07358 0.00705 19 O 0.00924 -0.03005 0.43543 20 O -0.01886 -0.02071 -0.03360 21 O 0.01415 -0.02347 -0.03802 22 O 0.03150 -0.08041 -0.08754 23 O -0.07220 -0.05300 0.03259 24 O 0.03174 0.02813 0.07916 25 O -0.03543 -0.01790 0.09515 26 O -0.07699 0.03210 0.16617 27 O -0.12711 -0.00473 -0.00950 28 O 0.03477 0.02976 -0.00941 29 O -0.00072 0.01682 -0.35482 30 O -0.00073 -0.00001 0.37275 31 O -0.45472 -0.00002 -0.66326 32 O 0.45466 0.00058 -0.66290 33 O 0.02637 -0.00134 0.11628 34 O 0.02090 0.00100 0.40841 35 O -0.01552 0.01428 -0.02639 36 O 0.01171 0.01646 -0.03133 37 O 0.05036 0.06147 -0.12479 38 O -0.01738 0.03566 -0.29100 39 O -0.02049 -0.01800 0.11800 40 O 0.00817 0.03825 0.12614 41 O -0.00773 0.00426 -0.03699 42 O -0.09150 -0.00247 0.06245 43 O 0.02511 -0.04494 0.08195 44 O 0.00053 0.00410 1.42689 45 O 0.00095 -0.00234 1.41097 46 O -0.00171 -0.00254 1.40816 47 Ru 0.00017 -0.00553 1.62569 48 Ru -0.00126 0.01241 -2.41110 49 Ru -0.00008 0.12973 0.00349 50 Ru 0.00037 0.06769 -0.29782 51 Ru 0.02208 0.00578 0.11031 52 Ru -0.00222 0.01396 0.02707 53 Ru 0.03802 0.02997 0.05817 54 Ru -0.09860 -0.06420 0.08425 55 Ru 0.00016 0.00408 1.65057 56 Ru 0.00017 0.00818 -2.35552 57 Ru 0.00325 -0.12030 0.06222 58 Ru 0.00171 -0.00724 -0.28252 59 Ru 0.01593 -0.00320 -0.01448 60 Ru -0.00972 0.04947 0.08697 61 Ru -0.00767 -0.06607 -0.00334 62 Ru -0.00020 0.00052 1.64762 63 Ru 0.00079 -0.01995 -2.37237 64 Ru 0.00091 0.01616 0.01482 65 Ru 0.00212 -0.06769 -0.34078 66 Ru 0.00815 -0.03462 -0.05947 67 Ru 0.00382 -0.04160 0.06063 68 Ru -0.02305 -0.00553 -0.12430 69 O 0.11436 0.08198 0.00301 70 O 0.10359 -0.07986 0.01410 71 O 0.06856 0.00127 0.01024 72 Ti 0.01693 -0.05857 0.29798 73 Ti 0.02264 0.03341 -0.04169 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.196124 0.032279 20.155217 ( 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 -0.007856 -0.040401 23.362545 ( 0.0000, 0.0000, 0.0000) 9 O 3.218736 -0.016494 22.726515 ( 0.0000, 0.0000, 0.0000) 10 O 1.240371 1.561812 21.431919 ( 0.0000, 0.0000, 0.0000) 11 O 5.155086 1.560785 21.421240 ( 0.0000, 0.0000, 0.0000) 12 O 0.025564 -0.011365 25.673513 ( 0.0000, 0.0000, 0.0000) 13 O 4.430641 1.552579 24.645354 ( 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 3.197027 3.079726 20.161162 ( 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 -0.010445 3.088845 23.375637 ( 0.0000, 0.0000, 0.0000) 23 O 3.217276 3.141325 22.729132 ( 0.0000, 0.0000, 0.0000) 24 O 1.244201 4.669749 21.413588 ( 0.0000, 0.0000, 0.0000) 25 O 5.152652 4.673772 21.401458 ( 0.0000, 0.0000, 0.0000) 26 O 0.032927 3.065972 25.934157 ( 0.0000, 0.0000, 0.0000) 27 O 4.445815 4.731154 24.746443 ( 0.0000, 0.0000, 0.0000) 28 O 1.950887 4.739059 24.695606 ( 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 3.192234 6.218327 20.143045 ( 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 -0.012352 6.318479 23.375726 ( 0.0000, 0.0000, 0.0000) 38 O 3.205798 6.220369 22.587983 ( 0.0000, 0.0000, 0.0000) 39 O 1.255094 7.780428 21.375837 ( 0.0000, 0.0000, 0.0000) 40 O 5.142588 7.777745 21.364083 ( 0.0000, 0.0000, 0.0000) 41 O 0.009085 6.238950 25.990703 ( 0.0000, 0.0000, 0.0000) 42 O 4.409040 7.707197 24.773811 ( 0.0000, 0.0000, 0.0000) 43 O 1.991019 7.692344 24.731540 ( 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 -0.001365 0.000990 21.419462 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198435 1.550228 21.458682 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196297 -0.037172 24.868946 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010823 1.570033 24.625405 ( 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 -0.001677 3.115205 21.445918 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198361 4.621241 21.368790 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197808 3.106697 24.809843 ( 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 0.000229 6.233853 21.440134 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198480 7.825253 21.368911 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001845 7.717190 24.728019 ( 0.0000, 0.0000, 0.0000) 69 O 3.106382 3.061083 26.502224 ( 0.0000, 0.0000, 0.0000) 70 O 3.092975 0.124187 26.552243 ( 0.0000, 0.0000, 0.0000) 71 O 1.974085 1.555098 24.572293 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197505 6.160603 24.384251 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002112 4.633173 25.052516 ( 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 09:06:36 -2.74 +inf -534.809005 3 1 iter: 2 09:07:35 -3.18 -3.04 -535.517681 3 1 iter: 3 09:08:35 -3.55 -2.20 -534.815932 3 1 iter: 4 09:09:35 -4.31 -3.11 -534.806967 3 1 iter: 5 09:10:35 -4.94 -3.43 -534.809600 3 1 iter: 6 09:11:34 -4.89 -3.47 -534.801866 3 1 iter: 7 09:12:34 -5.42 -3.58 -534.804755 2 1 iter: 8 09:13:34 -5.38 -3.62 -534.805297 2 1 iter: 9 09:14:33 -5.40 -3.74 -534.804370 2 1 iter: 10 09:15:33 -5.55 -3.90 -534.803754 2 1 iter: 11 09:16:32 -5.77 -3.73 -534.806178 2 1 iter: 12 09:17:31 -5.81 -3.77 -534.805205 2 1 iter: 13 09:18:31 -5.95 -4.09 -534.805239 2 1 iter: 14 09:19:30 -6.63 -4.16 -534.804928 2 1 iter: 15 09:20:29 -6.96 -4.35 -534.805370 2 1 iter: 16 09:21:29 -7.15 -4.31 -534.804953 2 1 iter: 17 09:22:28 -7.24 -4.42 -534.805198 2 1 iter: 18 09:23:28 -7.17 -4.55 -534.805264 2 1 iter: 19 09:24:27 -7.31 -4.51 -534.805087 2 1 iter: 20 09:25:27 -7.39 -4.63 -534.804852 2 1 iter: 21 09:26:27 -7.65 -4.54 -534.805173 2 1 Converged after 21 iterations. Dipole moment: (-62.178139, -49.675163, -0.311446) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.506892 Potential: -584.859954 External: +0.000000 XC: -394.005001 Entropy (-ST): -1.617311 Local: +24.361546 -------------------------- Free energy: -535.613828 Extrapolated: -534.805173 Dipole-layer corrected work functions: 5.684056, 6.628955 eV Fermi level: -6.15651 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24989 0.47857 0 337 -6.23926 0.46389 0 338 -6.14861 0.32019 0 339 -6.08430 0.21796 1 336 -6.24809 0.47612 1 337 -6.16381 0.34550 1 338 -6.13814 0.30281 1 339 -6.09382 0.23215 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00019 -0.01084 -0.30887 1 O 0.00029 -0.01837 0.51295 2 O -0.45179 -0.00026 -0.65835 3 O 0.45196 -0.00026 -0.65880 4 O 0.00524 0.01654 -0.03193 5 O 0.01300 0.08588 0.20922 6 O 0.02393 0.00662 -0.08074 7 O -0.02487 0.00748 -0.08240 8 O 0.01071 0.04754 0.00807 9 O -0.04506 0.03792 0.02687 10 O -0.01177 -0.00691 0.02387 11 O -0.00589 -0.01106 0.04031 12 O -0.08470 0.01739 0.02405 13 O -0.01815 -0.00494 0.03411 14 O -0.00031 -0.00353 -0.36678 15 O -0.00020 0.00976 0.48202 16 O -0.44946 0.00170 -0.66571 17 O 0.44970 0.00125 -0.66574 18 O -0.00249 0.01158 -0.02605 19 O 0.01222 -0.02485 0.44518 20 O -0.01928 -0.01874 -0.03337 21 O 0.01494 -0.02127 -0.03687 22 O 0.02465 -0.09460 -0.02357 23 O -0.05556 -0.03058 0.04939 24 O 0.01351 0.01817 0.06019 25 O -0.00953 -0.01841 0.08235 26 O -0.08815 -0.02284 0.14699 27 O -0.09087 0.01272 -0.04381 28 O 0.01847 0.03531 -0.02258 29 O -0.00061 0.01863 -0.35738 30 O -0.00040 -0.00009 0.37716 31 O -0.45481 -0.00032 -0.66342 32 O 0.45470 0.00021 -0.66305 33 O 0.02690 0.00140 0.04997 34 O 0.02309 -0.00316 0.40336 35 O -0.01717 0.01180 -0.02611 36 O 0.01356 0.01379 -0.03035 37 O 0.01972 0.03756 -0.06355 38 O -0.01241 0.02150 -0.16508 39 O -0.02567 0.00073 0.10938 40 O 0.01721 0.03534 0.11699 41 O -0.00896 0.03429 -0.00627 42 O -0.09974 -0.03780 0.03600 43 O 0.04980 -0.04847 0.06097 44 O 0.00061 0.00311 1.42781 45 O 0.00092 -0.00144 1.41177 46 O -0.00145 -0.00271 1.40949 47 Ru 0.00021 -0.00569 1.62516 48 Ru -0.00129 0.01228 -2.40853 49 Ru -0.00109 0.12440 0.01885 50 Ru -0.00021 0.06278 -0.28894 51 Ru 0.01771 0.02171 0.05454 52 Ru -0.01121 0.00925 0.01796 53 Ru 0.02923 0.04812 0.01321 54 Ru -0.08184 -0.02314 0.10672 55 Ru 0.00023 0.00414 1.65025 56 Ru 0.00005 0.00740 -2.35188 57 Ru 0.00248 -0.11159 0.07901 58 Ru 0.00065 -0.01355 -0.28379 59 Ru 0.01409 -0.01740 -0.03026 60 Ru -0.00620 0.05016 0.06683 61 Ru -0.00667 -0.09447 -0.01448 62 Ru -0.00009 0.00056 1.64749 63 Ru 0.00047 -0.01908 -2.36824 64 Ru -0.00035 0.01489 0.04885 65 Ru 0.00099 -0.05687 -0.33559 66 Ru -0.00289 -0.01669 -0.04340 67 Ru -0.00194 -0.03194 0.04492 68 Ru -0.01301 0.01369 -0.09795 69 O 0.13248 0.11827 0.06104 70 O 0.09597 -0.05690 0.04186 71 O 0.04670 -0.00273 0.00077 72 Ti 0.00465 -0.02505 0.29323 73 Ti 0.02974 0.00320 -0.08771 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.196305 0.029550 20.158826 ( 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 -0.010722 -0.041581 23.371901 ( 0.0000, 0.0000, 0.0000) 9 O 3.214215 -0.011976 22.730116 ( 0.0000, 0.0000, 0.0000) 10 O 1.240768 1.565122 21.443144 ( 0.0000, 0.0000, 0.0000) 11 O 5.156938 1.564230 21.426260 ( 0.0000, 0.0000, 0.0000) 12 O 0.013810 -0.019535 25.679046 ( 0.0000, 0.0000, 0.0000) 13 O 4.425362 1.549587 24.647825 ( 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 3.197086 3.084884 20.165452 ( 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 -0.011502 3.084301 23.377949 ( 0.0000, 0.0000, 0.0000) 23 O 3.212292 3.140913 22.735158 ( 0.0000, 0.0000, 0.0000) 24 O 1.247352 4.671504 21.421244 ( 0.0000, 0.0000, 0.0000) 25 O 5.151855 4.674577 21.406373 ( 0.0000, 0.0000, 0.0000) 26 O 0.022767 3.067989 25.951995 ( 0.0000, 0.0000, 0.0000) 27 O 4.439975 4.737232 24.751588 ( 0.0000, 0.0000, 0.0000) 28 O 1.943351 4.737138 24.693897 ( 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 3.192584 6.218006 20.150137 ( 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 -0.012485 6.325668 23.370343 ( 0.0000, 0.0000, 0.0000) 38 O 3.203881 6.222855 22.577655 ( 0.0000, 0.0000, 0.0000) 39 O 1.256593 7.779659 21.380577 ( 0.0000, 0.0000, 0.0000) 40 O 5.143711 7.778419 21.364195 ( 0.0000, 0.0000, 0.0000) 41 O 0.009747 6.237216 26.000881 ( 0.0000, 0.0000, 0.0000) 42 O 4.401850 7.702401 24.781904 ( 0.0000, 0.0000, 0.0000) 43 O 1.986275 7.692623 24.738066 ( 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 0.000642 0.001366 21.429208 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200773 1.550645 21.462775 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192831 -0.042387 24.882255 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003561 1.565833 24.633203 ( 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 -0.000019 3.117195 21.452513 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198976 4.622186 21.373229 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193036 3.103526 24.811122 ( 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 0.002030 6.233415 21.438164 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200028 7.826642 21.371912 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003887 7.712241 24.727706 ( 0.0000, 0.0000, 0.0000) 69 O 3.130366 3.092795 26.506594 ( 0.0000, 0.0000, 0.0000) 70 O 3.116377 0.109218 26.566274 ( 0.0000, 0.0000, 0.0000) 71 O 1.970881 1.552526 24.600111 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194337 6.153295 24.382570 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002661 4.633840 25.071634 ( 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 09:28:36 -1.81 +inf -535.541105 3 1 iter: 2 09:29:36 -1.45 -2.13 -605.186921 4 1 iter: 3 09:30:36 -1.71 -1.25 -536.130273 36 1 iter: 4 09:31:36 -2.20 -2.14 -534.979653 3 1 iter: 5 09:32:35 -2.81 -2.70 -534.987051 4 1 iter: 6 09:33:35 -3.26 -2.60 -534.902114 3 1 iter: 7 09:34:34 -3.19 -2.85 -534.826165 3 1 iter: 8 09:35:34 -3.80 -2.86 -534.877296 3 1 iter: 9 09:36:34 -4.00 -2.82 -534.822420 3 1 iter: 10 09:37:34 -4.25 -3.13 -534.822847 3 1 iter: 11 09:38:33 -4.46 -3.34 -534.819191 3 1 iter: 12 09:39:33 -4.76 -3.47 -534.821711 2 1 iter: 13 09:40:32 -4.89 -3.60 -534.821877 3 1 iter: 14 09:41:32 -5.01 -3.44 -534.822489 3 1 iter: 15 09:42:31 -5.07 -3.68 -534.818360 3 1 iter: 16 09:43:31 -5.49 -3.27 -534.819163 3 1 iter: 17 09:44:30 -5.63 -3.75 -534.820103 2 1 iter: 18 09:45:29 -5.92 -4.00 -534.820211 2 1 iter: 19 09:46:28 -6.17 -3.80 -534.820261 2 1 iter: 20 09:47:28 -6.42 -4.12 -534.821175 2 1 iter: 21 09:48:27 -6.53 -4.11 -534.820010 2 1 iter: 22 09:49:27 -6.26 -4.25 -534.820408 2 1 iter: 23 09:50:26 -6.36 -4.52 -534.820234 2 1 iter: 24 09:51:26 -6.85 -4.74 -534.820058 2 1 iter: 25 09:52:25 -7.27 -4.35 -534.820261 2 1 iter: 26 09:53:24 -7.35 -4.82 -534.820751 2 1 iter: 27 09:54:24 -7.53 -4.54 -534.820262 2 1 Converged after 27 iterations. Dipole moment: (-60.412513, -48.405652, -0.316897) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +418.838592 Potential: -583.489488 External: +0.000000 XC: -393.712458 Entropy (-ST): -1.616205 Local: +24.351194 -------------------------- Free energy: -535.628365 Extrapolated: -534.820262 Dipole-layer corrected work functions: 5.684635, 6.646072 eV Fermi level: -6.16535 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25919 0.47918 0 337 -6.24827 0.46412 0 338 -6.15531 0.31662 0 339 -6.09367 0.21872 1 336 -6.25693 0.47612 1 337 -6.17325 0.34648 1 338 -6.14699 0.30281 1 339 -6.10211 0.23130 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00013 -0.01123 -0.30600 1 O 0.00076 -0.01951 0.51907 2 O -0.45209 0.00006 -0.66002 3 O 0.45203 0.00007 -0.66016 4 O 0.00699 0.10347 -0.08953 5 O 0.02252 0.09565 0.28549 6 O 0.01889 0.00856 -0.07361 7 O -0.01966 0.00929 -0.07428 8 O 0.00810 0.06679 -0.05285 9 O -0.02126 -0.00316 0.03715 10 O -0.02256 -0.04610 -0.01240 11 O -0.00571 -0.04469 0.03705 12 O -0.04786 0.04472 0.04916 13 O -0.01984 -0.01340 0.06265 14 O 0.00006 -0.00380 -0.36728 15 O 0.00007 0.01043 0.48941 16 O -0.44920 0.00154 -0.66700 17 O 0.44929 0.00137 -0.66697 18 O -0.00081 -0.06806 -0.08380 19 O 0.02027 -0.01479 0.49239 20 O -0.02024 -0.01613 -0.03171 21 O 0.01706 -0.01901 -0.03402 22 O 0.01920 -0.12534 0.06208 23 O -0.03370 0.01953 0.05720 24 O -0.03657 0.01098 0.00294 25 O 0.02204 -0.02928 0.06473 26 O -0.08652 -0.03701 0.06372 27 O -0.01208 -0.00155 -0.12485 28 O -0.02612 0.04650 -0.04069 29 O -0.00032 0.02155 -0.36083 30 O 0.00102 -0.00019 0.38822 31 O -0.45506 -0.00046 -0.66484 32 O 0.45487 -0.00024 -0.66447 33 O 0.04185 0.00895 -0.02168 34 O 0.02973 -0.01001 0.40272 35 O -0.02045 0.00810 -0.02246 36 O 0.01757 0.01041 -0.02603 37 O -0.00464 0.00265 0.01317 38 O 0.03711 0.00249 0.16214 39 O -0.04025 0.04667 0.08933 40 O 0.02603 0.04417 0.12267 41 O -0.00201 0.05773 -0.01989 42 O -0.08135 -0.09669 -0.01605 43 O 0.08888 -0.06649 0.01207 44 O 0.00070 0.00188 1.42609 45 O 0.00073 -0.00095 1.40914 46 O -0.00070 -0.00293 1.40725 47 Ru 0.00050 -0.00555 1.62499 48 Ru -0.00103 0.01218 -2.40803 49 Ru -0.00253 0.12093 0.04341 50 Ru -0.00350 0.05419 -0.26648 51 Ru 0.00341 0.04071 -0.02870 52 Ru -0.03062 -0.00298 0.01370 53 Ru 0.00421 0.05087 -0.02109 54 Ru -0.03787 0.04929 0.13450 55 Ru 0.00050 0.00359 1.65066 56 Ru -0.00039 0.00701 -2.34885 57 Ru 0.00155 -0.10019 0.11102 58 Ru -0.00270 -0.03107 -0.28065 59 Ru 0.00594 -0.04372 -0.04628 60 Ru 0.00419 0.04611 0.03260 61 Ru -0.01204 -0.09911 0.04893 62 Ru 0.00025 0.00091 1.64807 63 Ru -0.00042 -0.01838 -2.36512 64 Ru -0.00338 0.01403 0.09905 65 Ru -0.00269 -0.03489 -0.32357 66 Ru -0.01923 0.02015 0.00251 67 Ru -0.00896 -0.00574 0.01854 68 Ru 0.00984 0.05773 -0.04315 69 O 0.08180 0.08160 -0.01602 70 O 0.09730 -0.06520 0.07259 71 O -0.04831 -0.01729 0.01170 72 Ti -0.00797 0.03564 0.22491 73 Ti 0.03539 -0.06345 -0.15335 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.196441 0.028267 20.160928 ( 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 -0.011096 -0.040112 23.378941 ( 0.0000, 0.0000, 0.0000) 9 O 3.209867 -0.007698 22.732940 ( 0.0000, 0.0000, 0.0000) 10 O 1.240949 1.566780 21.450276 ( 0.0000, 0.0000, 0.0000) 11 O 5.158170 1.566115 21.430446 ( 0.0000, 0.0000, 0.0000) 12 O 0.007192 -0.025132 25.686567 ( 0.0000, 0.0000, 0.0000) 13 O 4.422463 1.547059 24.649218 ( 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 3.197060 3.088335 20.167979 ( 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 -0.010303 3.079155 23.380817 ( 0.0000, 0.0000, 0.0000) 23 O 3.207547 3.139692 22.739881 ( 0.0000, 0.0000, 0.0000) 24 O 1.248753 4.672690 21.426452 ( 0.0000, 0.0000, 0.0000) 25 O 5.151476 4.674263 21.411284 ( 0.0000, 0.0000, 0.0000) 26 O 0.016709 3.070550 25.961797 ( 0.0000, 0.0000, 0.0000) 27 O 4.436396 4.739835 24.749950 ( 0.0000, 0.0000, 0.0000) 28 O 1.938382 4.735281 24.690070 ( 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 3.193591 6.217885 20.155787 ( 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 -0.012257 6.328420 23.366450 ( 0.0000, 0.0000, 0.0000) 38 O 3.202789 6.224487 22.579940 ( 0.0000, 0.0000, 0.0000) 39 O 1.256815 7.779714 21.385480 ( 0.0000, 0.0000, 0.0000) 40 O 5.144895 7.779543 21.366937 ( 0.0000, 0.0000, 0.0000) 41 O 0.010168 6.235563 26.003746 ( 0.0000, 0.0000, 0.0000) 42 O 4.397135 7.699124 24.782999 ( 0.0000, 0.0000, 0.0000) 43 O 1.983889 7.692988 24.739931 ( 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 0.002104 0.002268 21.435843 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201723 1.550915 21.465350 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190677 -0.044705 24.889276 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000788 1.563719 24.643134 ( 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 0.001247 3.117762 21.456628 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199267 4.624553 21.378979 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189873 3.100241 24.811915 ( 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 0.002846 6.233248 21.436471 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200743 7.826371 21.376506 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.007247 7.710585 24.726457 ( 0.0000, 0.0000, 0.0000) 69 O 3.143917 3.111963 26.506347 ( 0.0000, 0.0000, 0.0000) 70 O 3.130496 0.100774 26.574428 ( 0.0000, 0.0000, 0.0000) 71 O 1.966795 1.550723 24.622585 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.191671 6.149829 24.390744 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005370 4.634077 25.075721 ( 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 09:56:34 -2.20 +inf -534.864615 3 1 iter: 2 09:57:34 -2.46 -2.70 -539.839192 3 1 iter: 3 09:58:34 -2.74 -1.76 -534.861316 3 1 iter: 4 09:59:34 -3.60 -2.86 -534.837373 3 1 iter: 5 10:00:34 -4.17 -3.17 -534.836327 3 1 iter: 6 10:01:33 -4.40 -3.29 -534.828685 3 1 iter: 7 10:02:33 -4.94 -3.27 -534.830110 3 1 iter: 8 10:03:32 -4.76 -3.45 -534.830424 3 1 iter: 9 10:04:32 -5.12 -3.51 -534.826262 3 1 iter: 10 10:05:31 -5.29 -3.50 -534.829459 2 1 iter: 11 10:06:31 -5.39 -3.55 -534.830184 3 1 iter: 12 10:07:30 -5.36 -3.75 -534.827447 3 1 iter: 13 10:08:29 -5.63 -3.98 -534.826444 2 1 iter: 14 10:09:28 -6.05 -3.68 -534.827560 2 1 iter: 15 10:10:28 -6.29 -4.16 -534.828366 2 1 iter: 16 10:11:28 -6.53 -4.18 -534.828434 2 1 iter: 17 10:12:27 -6.52 -4.27 -534.828287 2 1 iter: 18 10:13:27 -6.94 -4.25 -534.828332 2 1 iter: 19 10:14:26 -6.95 -4.36 -534.827698 2 1 iter: 20 10:15:26 -7.31 -4.50 -534.828416 2 1 iter: 21 10:16:25 -7.22 -4.25 -534.827875 2 1 iter: 22 10:17:25 -7.21 -4.78 -534.827770 2 1 iter: 23 10:18:24 -8.07 -4.81 -534.827841 2 1 Converged after 23 iterations. Dipole moment: (-59.568190, -47.975201, -0.318420) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +417.851717 Potential: -582.698311 External: +0.000000 XC: -393.530213 Entropy (-ST): -1.616134 Local: +24.357032 -------------------------- Free energy: -535.635908 Extrapolated: -534.827841 Dipole-layer corrected work functions: 5.684556, 6.650613 eV Fermi level: -6.16758 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26195 0.47988 0 337 -6.25072 0.46442 0 338 -6.15602 0.31408 0 339 -6.09628 0.21928 1 336 -6.25926 0.47626 1 337 -6.17592 0.34722 1 338 -6.14944 0.30318 1 339 -6.10458 0.23167 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00039 -0.00994 -0.30591 1 O 0.00108 -0.01939 0.52228 2 O -0.45268 0.00020 -0.65916 3 O 0.45255 0.00023 -0.65910 4 O 0.00676 0.12542 -0.10041 5 O 0.02852 0.10191 0.33257 6 O 0.01462 0.01001 -0.06928 7 O -0.01554 0.01057 -0.06900 8 O 0.00724 0.05512 -0.08087 9 O -0.01004 -0.02704 0.03145 10 O 0.00771 -0.06433 -0.03029 11 O -0.00538 -0.06809 0.03063 12 O -0.04466 0.04182 0.05761 13 O -0.04175 0.00098 0.08997 14 O 0.00034 -0.00466 -0.36885 15 O 0.00031 0.00989 0.49345 16 O -0.44943 0.00153 -0.66589 17 O 0.44938 0.00151 -0.66581 18 O -0.00086 -0.08872 -0.09900 19 O 0.02491 -0.00861 0.52344 20 O -0.02101 -0.01371 -0.03156 21 O 0.01863 -0.01616 -0.03248 22 O 0.00567 -0.12237 0.10998 23 O -0.01251 0.05764 0.04567 24 O -0.05902 0.00803 -0.02581 25 O 0.03401 -0.02695 0.04812 26 O -0.08472 -0.02773 0.01145 27 O 0.06625 -0.01925 -0.12372 28 O -0.05076 0.03268 -0.02650 29 O 0.00001 0.02354 -0.36371 30 O 0.00154 -0.00023 0.39822 31 O -0.45553 -0.00063 -0.66369 32 O 0.45526 -0.00059 -0.66334 33 O 0.04380 0.01483 -0.06671 34 O 0.03193 -0.01087 0.40218 35 O -0.02251 0.00541 -0.02104 36 O 0.02021 0.00734 -0.02309 37 O -0.01441 0.01074 0.06103 38 O 0.03609 -0.00327 0.25593 39 O -0.03498 0.07801 0.06088 40 O 0.01887 0.03736 0.11396 41 O -0.00494 0.05314 -0.04711 42 O -0.03283 -0.10543 -0.02450 43 O 0.06768 -0.04928 0.01863 44 O 0.00080 0.00069 1.42514 45 O 0.00063 -0.00048 1.40767 46 O -0.00021 -0.00305 1.40603 47 Ru 0.00065 -0.00514 1.62726 48 Ru -0.00112 0.01221 -2.40621 49 Ru -0.00358 0.11757 0.06439 50 Ru -0.00525 0.04748 -0.25323 51 Ru -0.00974 0.04158 -0.07115 52 Ru -0.03639 -0.00289 0.00478 53 Ru -0.02093 0.02742 -0.01570 54 Ru -0.00787 0.08379 0.10558 55 Ru 0.00061 0.00298 1.65315 56 Ru -0.00061 0.00627 -2.34674 57 Ru 0.00061 -0.09042 0.13798 58 Ru -0.00431 -0.04200 -0.27995 59 Ru -0.00336 -0.05091 -0.04522 60 Ru 0.00751 0.01209 -0.00236 61 Ru -0.02280 -0.08018 0.00263 62 Ru 0.00040 0.00111 1.65037 63 Ru -0.00090 -0.01740 -2.36316 64 Ru -0.00421 0.01313 0.13982 65 Ru -0.00502 -0.02147 -0.31745 66 Ru -0.02859 0.03262 0.04723 67 Ru -0.01183 0.03177 -0.00393 68 Ru 0.02813 0.06006 -0.00224 69 O 0.06443 0.10503 0.10073 70 O 0.09075 -0.06223 0.08166 71 O -0.00501 -0.03522 -0.03658 72 Ti -0.00454 0.05600 0.05460 73 Ti 0.03379 -0.09829 -0.14308 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.196752 0.029453 20.161488 ( 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 -0.011744 -0.037832 23.385967 ( 0.0000, 0.0000, 0.0000) 9 O 3.204460 -0.003150 22.737279 ( 0.0000, 0.0000, 0.0000) 10 O 1.241762 1.567704 21.459173 ( 0.0000, 0.0000, 0.0000) 11 O 5.159702 1.567207 21.436208 ( 0.0000, 0.0000, 0.0000) 12 O -0.002066 -0.031355 25.697444 ( 0.0000, 0.0000, 0.0000) 13 O 4.417193 1.543857 24.652747 ( 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 3.197047 3.090579 20.169033 ( 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 -0.009117 3.071032 23.387414 ( 0.0000, 0.0000, 0.0000) 23 O 3.201704 3.139930 22.746731 ( 0.0000, 0.0000, 0.0000) 24 O 1.249297 4.674326 21.432344 ( 0.0000, 0.0000, 0.0000) 25 O 5.151808 4.673622 21.417845 ( 0.0000, 0.0000, 0.0000) 26 O 0.007484 3.072498 25.974521 ( 0.0000, 0.0000, 0.0000) 27 O 4.433531 4.743044 24.746126 ( 0.0000, 0.0000, 0.0000) 28 O 1.930522 4.733197 24.684739 ( 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 3.195487 6.218030 20.161078 ( 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 -0.012351 6.332443 23.363644 ( 0.0000, 0.0000, 0.0000) 38 O 3.201976 6.226452 22.585765 ( 0.0000, 0.0000, 0.0000) 39 O 1.256723 7.781613 21.391986 ( 0.0000, 0.0000, 0.0000) 40 O 5.146588 7.781635 21.371561 ( 0.0000, 0.0000, 0.0000) 41 O 0.010717 6.234898 26.007797 ( 0.0000, 0.0000, 0.0000) 42 O 4.390476 7.692692 24.783988 ( 0.0000, 0.0000, 0.0000) 43 O 1.981545 7.693028 24.742617 ( 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 0.003712 0.004104 21.442442 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202455 1.551173 21.468887 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187366 -0.047610 24.899144 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.007059 1.561876 24.657579 ( 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 0.002782 3.117722 21.461510 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199886 4.627414 21.385357 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185418 3.094586 24.812841 ( 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 0.003422 6.233785 21.435908 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201532 7.827009 21.381549 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.011307 7.709034 24.725994 ( 0.0000, 0.0000, 0.0000) 69 O 3.162798 3.139262 26.508964 ( 0.0000, 0.0000, 0.0000) 70 O 3.150893 0.088403 26.586829 ( 0.0000, 0.0000, 0.0000) 71 O 1.962355 1.547751 24.652126 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.188075 6.146100 24.401398 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008438 4.632267 25.079765 ( 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 10:20:34 -1.94 +inf -535.020776 3 1 iter: 2 10:21:34 -1.94 -2.40 -556.357866 3 1 iter: 3 10:22:34 -2.13 -1.47 -534.968302 3 1 iter: 4 10:23:34 -2.94 -2.58 -534.922028 3 1 iter: 5 10:24:34 -3.64 -2.65 -534.865500 3 1 iter: 6 10:25:34 -3.91 -3.08 -534.844877 3 1 iter: 7 10:26:33 -4.22 -3.23 -534.836750 3 1 iter: 8 10:27:33 -4.53 -3.31 -534.851075 3 1 iter: 9 10:28:33 -4.63 -3.13 -534.833846 3 1 iter: 10 10:29:32 -4.93 -3.44 -534.837166 2 1 iter: 11 10:30:32 -4.97 -3.46 -534.833788 3 1 iter: 12 10:31:31 -5.08 -3.53 -534.832910 3 1 iter: 13 10:32:30 -5.49 -3.47 -534.835249 3 1 iter: 14 10:33:29 -5.91 -3.78 -534.834921 2 1 iter: 15 10:34:29 -6.24 -3.99 -534.835682 2 1 iter: 16 10:35:28 -6.54 -4.17 -534.835145 2 1 iter: 17 10:36:28 -6.47 -3.99 -534.836319 2 1 iter: 18 10:37:27 -6.78 -4.07 -534.835261 2 1 iter: 19 10:38:27 -6.92 -4.40 -534.835734 2 1 iter: 20 10:39:26 -6.84 -4.52 -534.835097 2 1 iter: 21 10:40:26 -7.22 -4.52 -534.835748 2 1 iter: 22 10:41:26 -7.36 -4.61 -534.835379 2 1 iter: 23 10:42:25 -7.62 -4.62 -534.835568 2 1 Converged after 23 iterations. Dipole moment: (-58.244539, -47.574363, -0.322691) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.789044 Potential: -581.035171 External: +0.000000 XC: -393.159192 Entropy (-ST): -1.616415 Local: +24.377959 -------------------------- Free energy: -535.643776 Extrapolated: -534.835568 Dipole-layer corrected work functions: 5.684536, 6.663554 eV Fermi level: -6.17404 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26939 0.48120 0 337 -6.25796 0.46553 0 338 -6.16142 0.31232 0 339 -6.10323 0.22000 1 336 -6.26641 0.47719 1 337 -6.18327 0.34869 1 338 -6.15649 0.30416 1 339 -6.11192 0.23300 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00064 -0.00728 -0.30503 1 O 0.00125 -0.01971 0.52618 2 O -0.45245 0.00032 -0.66008 3 O 0.45221 0.00036 -0.65984 4 O 0.00501 0.10476 -0.07752 5 O 0.03445 0.11046 0.38907 6 O 0.01304 0.01220 -0.06926 7 O -0.01393 0.01256 -0.06770 8 O 0.00367 0.04149 -0.08960 9 O 0.00306 -0.05278 0.04340 10 O 0.03479 -0.09551 -0.09646 11 O -0.01867 -0.08238 0.00236 12 O -0.02708 0.07558 0.01419 13 O -0.06695 0.03016 0.12136 14 O 0.00057 -0.00545 -0.36889 15 O 0.00050 0.00950 0.49795 16 O -0.44876 0.00156 -0.66634 17 O 0.44855 0.00173 -0.66624 18 O -0.00051 -0.08502 -0.06596 19 O 0.02975 -0.00441 0.57235 20 O -0.02106 -0.01108 -0.03087 21 O 0.01985 -0.01263 -0.02997 22 O -0.02165 -0.06320 0.11594 23 O 0.01297 0.08473 0.02147 24 O -0.06222 -0.00972 -0.06198 25 O 0.03434 -0.01551 0.00625 26 O -0.05424 -0.03432 -0.05720 27 O 0.14205 -0.06065 -0.10821 28 O -0.01304 -0.00353 0.01554 29 O 0.00036 0.02496 -0.36440 30 O 0.00178 -0.00022 0.40832 31 O -0.45500 -0.00085 -0.66410 32 O 0.45466 -0.00103 -0.66382 33 O 0.02146 0.02275 -0.13927 34 O 0.03270 -0.00797 0.41168 35 O -0.02358 0.00313 -0.01857 36 O 0.02231 0.00402 -0.01840 37 O -0.02314 0.01321 0.09365 38 O 0.02643 -0.01028 0.24897 39 O -0.01074 0.09123 0.01629 40 O -0.00233 0.02818 0.09336 41 O -0.01201 0.02982 -0.11392 42 O 0.07274 -0.07403 -0.04186 43 O 0.00985 -0.01034 0.03460 44 O 0.00079 -0.00089 1.42684 45 O 0.00038 -0.00005 1.40845 46 O 0.00042 -0.00333 1.40621 47 Ru 0.00086 -0.00458 1.62645 48 Ru -0.00094 0.01275 -2.40362 49 Ru -0.00405 0.12106 0.07980 50 Ru -0.00756 0.04048 -0.23710 51 Ru -0.02227 0.03143 -0.09043 52 Ru -0.02722 -0.00097 -0.00233 53 Ru -0.03514 -0.03265 0.04640 54 Ru 0.02410 0.08193 0.04657 55 Ru 0.00073 0.00242 1.65233 56 Ru -0.00072 0.00592 -2.34421 57 Ru -0.00040 -0.08469 0.16252 58 Ru -0.00591 -0.05079 -0.27311 59 Ru -0.01249 -0.05043 -0.01961 60 Ru 0.00652 -0.03122 -0.02957 61 Ru -0.02329 -0.00094 0.09331 62 Ru 0.00055 0.00120 1.64901 63 Ru -0.00125 -0.01712 -2.36093 64 Ru -0.00414 0.01294 0.18356 65 Ru -0.00765 -0.01199 -0.30856 66 Ru -0.03304 0.03905 0.09057 67 Ru -0.01104 0.07659 -0.01127 68 Ru 0.03575 0.04170 0.06732 69 O 0.02961 0.03229 0.00842 70 O 0.06726 -0.09637 0.01162 71 O 0.01231 -0.03917 -0.09947 72 Ti 0.00416 0.03099 -0.08304 73 Ti 0.01872 -0.10062 -0.09841 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.196899 0.032142 20.158774 ( 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 -0.010467 -0.035498 23.383113 ( 0.0000, 0.0000, 0.0000) 9 O 3.204082 -0.003844 22.737830 ( 0.0000, 0.0000, 0.0000) 10 O 1.242230 1.565062 21.455797 ( 0.0000, 0.0000, 0.0000) 11 O 5.158984 1.564689 21.436374 ( 0.0000, 0.0000, 0.0000) 12 O -0.001603 -0.028330 25.698191 ( 0.0000, 0.0000, 0.0000) 13 O 4.416731 1.544720 24.655146 ( 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 3.196950 3.088523 20.166408 ( 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 -0.008292 3.068203 23.389016 ( 0.0000, 0.0000, 0.0000) 23 O 3.201381 3.140802 22.747042 ( 0.0000, 0.0000, 0.0000) 24 O 1.247516 4.674292 21.430872 ( 0.0000, 0.0000, 0.0000) 25 O 5.152381 4.672559 21.419121 ( 0.0000, 0.0000, 0.0000) 26 O 0.006978 3.072063 25.972146 ( 0.0000, 0.0000, 0.0000) 27 O 4.435664 4.740435 24.741022 ( 0.0000, 0.0000, 0.0000) 28 O 1.931621 4.733930 24.684190 ( 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 3.196674 6.218550 20.158902 ( 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 -0.012120 6.331658 23.364972 ( 0.0000, 0.0000, 0.0000) 38 O 3.202868 6.226253 22.592264 ( 0.0000, 0.0000, 0.0000) 39 O 1.255510 7.783665 21.393925 ( 0.0000, 0.0000, 0.0000) 40 O 5.146767 7.782874 21.376191 ( 0.0000, 0.0000, 0.0000) 41 O 0.010295 6.236133 26.002426 ( 0.0000, 0.0000, 0.0000) 42 O 4.391330 7.691569 24.781341 ( 0.0000, 0.0000, 0.0000) 43 O 1.983684 7.692002 24.742483 ( 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 0.003249 0.005122 21.440109 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201113 1.551222 21.468428 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187992 -0.046122 24.897391 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006752 1.563884 24.660186 ( 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 0.002519 3.115944 21.459295 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199783 4.628000 21.385879 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185797 3.093089 24.814091 ( 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 0.002341 6.234306 21.437129 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200942 7.827310 21.382184 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.009716 7.711424 24.725149 ( 0.0000, 0.0000, 0.0000) 69 O 3.160319 3.135688 26.508130 ( 0.0000, 0.0000, 0.0000) 70 O 3.149401 0.088618 26.585075 ( 0.0000, 0.0000, 0.0000) 71 O 1.963301 1.547476 24.646580 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.188832 6.148053 24.407356 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006594 4.630192 25.070793 ( 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 10:44:35 -2.82 +inf -534.867566 3 1 iter: 2 10:45:35 -3.44 -3.00 -534.949881 4 1 iter: 3 10:46:35 -3.67 -2.58 -534.961879 3 1 iter: 4 10:47:35 -4.09 -2.49 -534.845863 3 1 iter: 5 10:48:35 -4.80 -3.53 -534.843061 3 1 iter: 6 10:49:34 -5.11 -3.64 -534.841915 2 1 iter: 7 10:50:34 -5.15 -3.71 -534.842337 2 1 iter: 8 10:51:34 -5.30 -3.82 -534.843535 2 1 iter: 9 10:52:34 -5.80 -3.75 -534.841468 2 1 iter: 10 10:53:34 -5.75 -3.62 -534.842588 2 1 iter: 11 10:54:34 -5.71 -3.77 -534.843547 3 1 iter: 12 10:55:34 -5.95 -4.02 -534.841707 2 1 iter: 13 10:56:33 -6.38 -4.19 -534.841922 2 1 iter: 14 10:57:33 -6.82 -4.36 -534.841912 2 1 iter: 15 10:58:33 -6.86 -4.40 -534.841574 2 1 iter: 16 10:59:32 -6.90 -4.27 -534.841976 2 1 iter: 17 11:00:32 -7.22 -4.30 -534.842231 2 1 iter: 18 11:01:32 -7.49 -4.51 -534.841752 2 1 Converged after 18 iterations. Dipole moment: (-58.428364, -48.334175, -0.319904) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.014093 Potential: -581.227997 External: +0.000000 XC: -393.192017 Entropy (-ST): -1.618053 Local: +24.373196 -------------------------- Free energy: -535.650779 Extrapolated: -534.841752 Dipole-layer corrected work functions: 5.684641, 6.655202 eV Fermi level: -6.16992 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26649 0.48284 0 337 -6.25359 0.46518 0 338 -6.15800 0.31349 0 339 -6.09896 0.21979 1 336 -6.26205 0.47687 1 337 -6.17882 0.34815 1 338 -6.15278 0.30483 1 339 -6.10867 0.23432 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00070 -0.00645 -0.30559 1 O 0.00096 -0.01921 0.52524 2 O -0.45314 0.00027 -0.65948 3 O 0.45296 0.00035 -0.65932 4 O 0.00467 0.03133 -0.01294 5 O 0.02934 0.10574 0.36718 6 O 0.01733 0.01278 -0.07713 7 O -0.01821 0.01282 -0.07623 8 O -0.00152 0.03353 -0.01742 9 O 0.00472 -0.03269 0.03121 10 O 0.02796 -0.03937 -0.06870 11 O -0.03085 -0.03455 -0.00467 12 O -0.02829 0.03045 -0.01063 13 O -0.04891 0.03133 0.12195 14 O 0.00053 -0.00506 -0.36825 15 O 0.00047 0.00902 0.49638 16 O -0.44953 0.00153 -0.66549 17 O 0.44933 0.00162 -0.66546 18 O 0.00235 -0.03088 0.01547 19 O 0.02593 -0.01094 0.56112 20 O -0.02063 -0.01191 -0.03221 21 O 0.01970 -0.01216 -0.03075 22 O -0.02791 -0.02086 0.04977 23 O 0.00951 0.06252 0.00666 24 O -0.03320 -0.00762 -0.05076 25 O 0.01462 -0.00515 -0.00303 26 O -0.04336 0.01725 -0.02362 27 O 0.10491 -0.03972 -0.05682 28 O -0.02470 -0.03372 0.03766 29 O 0.00051 0.02375 -0.36363 30 O 0.00088 -0.00021 0.40796 31 O -0.45558 -0.00085 -0.66314 32 O 0.45524 -0.00093 -0.66295 33 O 0.01107 0.02161 -0.04390 34 O 0.02690 0.00090 0.42702 35 O -0.02167 0.00482 -0.01928 36 O 0.02097 0.00455 -0.01781 37 O -0.01505 0.00888 0.06699 38 O 0.00331 0.00558 0.12810 39 O 0.01073 0.06110 -0.00726 40 O -0.02147 0.01909 0.06514 41 O -0.02324 -0.01633 -0.11061 42 O 0.09711 -0.02572 -0.01014 43 O -0.03984 0.03904 0.05591 44 O 0.00066 -0.00075 1.42681 45 O 0.00029 -0.00024 1.40827 46 O 0.00027 -0.00365 1.40542 47 Ru 0.00076 -0.00423 1.62822 48 Ru -0.00083 0.01337 -2.40706 49 Ru -0.00282 0.12322 0.06049 50 Ru -0.00717 0.04118 -0.24588 51 Ru -0.02497 0.00533 -0.05406 52 Ru -0.00217 0.00497 0.00275 53 Ru -0.02481 -0.07758 0.02399 54 Ru 0.02321 0.01278 -0.02383 55 Ru 0.00061 0.00240 1.65384 56 Ru -0.00039 0.00654 -2.34876 57 Ru -0.00013 -0.08714 0.14451 58 Ru -0.00480 -0.04480 -0.27305 59 Ru -0.01413 -0.03907 0.02393 60 Ru -0.00377 -0.04305 -0.03570 61 Ru -0.01125 0.05369 -0.00860 62 Ru 0.00044 0.00094 1.65034 63 Ru -0.00080 -0.01830 -2.36549 64 Ru -0.00224 0.01404 0.16834 65 Ru -0.00695 -0.01800 -0.30965 66 Ru -0.01722 0.02744 0.08066 67 Ru -0.00712 0.06798 -0.01421 68 Ru 0.02919 0.03471 0.06844 69 O 0.03297 0.06174 0.10276 70 O 0.06664 -0.09901 0.02976 71 O 0.00375 -0.03530 -0.05702 72 Ti 0.02601 -0.02159 -0.10177 73 Ti -0.00657 -0.04224 -0.00253 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.197261 0.035783 20.156257 ( 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 -0.010949 -0.033482 23.382344 ( 0.0000, 0.0000, 0.0000) 9 O 3.202836 -0.004352 22.740646 ( 0.0000, 0.0000, 0.0000) 10 O 1.243255 1.562768 21.455519 ( 0.0000, 0.0000, 0.0000) 11 O 5.158385 1.562663 21.438136 ( 0.0000, 0.0000, 0.0000) 12 O -0.006137 -0.027313 25.700537 ( 0.0000, 0.0000, 0.0000) 13 O 4.412752 1.544884 24.661194 ( 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 3.196996 3.086436 20.164827 ( 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 -0.009138 3.063696 23.393558 ( 0.0000, 0.0000, 0.0000) 23 O 3.200063 3.143811 22.749920 ( 0.0000, 0.0000, 0.0000) 24 O 1.245902 4.674711 21.430692 ( 0.0000, 0.0000, 0.0000) 25 O 5.153378 4.671916 21.421405 ( 0.0000, 0.0000, 0.0000) 26 O 0.001425 3.071305 25.976357 ( 0.0000, 0.0000, 0.0000) 27 O 4.438022 4.740045 24.737195 ( 0.0000, 0.0000, 0.0000) 28 O 1.928565 4.733541 24.683948 ( 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 3.198098 6.219422 20.157368 ( 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 -0.012652 6.333952 23.367029 ( 0.0000, 0.0000, 0.0000) 38 O 3.203565 6.226914 22.596624 ( 0.0000, 0.0000, 0.0000) 39 O 1.255184 7.787125 21.396575 ( 0.0000, 0.0000, 0.0000) 40 O 5.146933 7.784814 21.381070 ( 0.0000, 0.0000, 0.0000) 41 O 0.009817 6.237357 26.000975 ( 0.0000, 0.0000, 0.0000) 42 O 4.390789 7.687022 24.782046 ( 0.0000, 0.0000, 0.0000) 43 O 1.983532 7.691665 24.745849 ( 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 0.002940 0.006471 21.439264 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200697 1.551361 21.469830 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186530 -0.048412 24.901802 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.009101 1.564406 24.664880 ( 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 0.002571 3.114115 21.460257 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200033 4.627767 21.385962 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.184116 3.091329 24.816302 ( 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 0.001625 6.235662 21.439957 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200868 7.829964 21.382392 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.009919 7.712478 24.726853 ( 0.0000, 0.0000, 0.0000) 69 O 3.168320 3.146214 26.511371 ( 0.0000, 0.0000, 0.0000) 70 O 3.159228 0.080368 26.590565 ( 0.0000, 0.0000, 0.0000) 71 O 1.962702 1.545427 24.651464 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.188664 6.146754 24.409577 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006836 4.626809 25.070984 ( 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 11:03:42 -2.69 +inf -534.849244 3 1 iter: 2 11:04:41 -3.34 -3.10 -535.187277 3 1 iter: 3 11:05:41 -3.65 -2.36 -534.883239 3 1 iter: 4 11:06:40 -4.48 -2.75 -534.851608 2 1 iter: 5 11:07:40 -4.95 -3.26 -534.851478 3 1 iter: 6 11:08:39 -5.25 -3.60 -534.847196 3 1 iter: 7 11:09:38 -5.44 -3.59 -534.848098 3 1 iter: 8 11:10:44 -5.42 -3.66 -534.847946 2 1 iter: 9 11:11:43 -5.31 -3.82 -534.850628 3 1 iter: 10 11:12:43 -5.64 -3.72 -534.847779 3 1 iter: 11 11:13:42 -5.54 -3.43 -534.850368 2 1 iter: 12 11:14:42 -5.61 -3.69 -534.847003 3 1 iter: 13 11:15:41 -6.18 -3.86 -534.847847 2 1 iter: 14 11:16:40 -6.44 -4.11 -534.847814 2 1 iter: 15 11:17:39 -6.73 -4.24 -534.848703 2 1 iter: 16 11:18:39 -7.09 -4.38 -534.848527 2 1 iter: 17 11:19:38 -6.85 -4.34 -534.848200 2 1 iter: 18 11:20:37 -6.89 -4.32 -534.848530 2 1 iter: 19 11:21:37 -7.24 -4.54 -534.848471 2 1 iter: 20 11:22:36 -7.36 -4.77 -534.848191 2 1 iter: 21 11:23:35 -7.89 -4.71 -534.848363 2 1 Converged after 21 iterations. Dipole moment: (-57.585087, -48.387251, -0.319890) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.245965 Potential: -580.620312 External: +0.000000 XC: -393.050334 Entropy (-ST): -1.618375 Local: +24.385506 -------------------------- Free energy: -535.657550 Extrapolated: -534.848363 Dipole-layer corrected work functions: 5.684989, 6.655508 eV Fermi level: -6.17025 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26783 0.48418 0 337 -6.25392 0.46519 0 338 -6.15921 0.31496 0 339 -6.09949 0.22009 1 336 -6.26238 0.47688 1 337 -6.17920 0.34825 1 338 -6.15354 0.30555 1 339 -6.10992 0.23572 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00072 -0.00446 -0.30802 1 O 0.00074 -0.02017 0.52423 2 O -0.45334 0.00003 -0.66000 3 O 0.45309 0.00013 -0.65982 4 O 0.00111 -0.01667 0.02775 5 O 0.02722 0.10694 0.36697 6 O 0.01975 0.01401 -0.08223 7 O -0.02068 0.01395 -0.07991 8 O 0.00277 0.02405 0.01978 9 O 0.00046 -0.02469 0.04376 10 O 0.02654 -0.01521 -0.06077 11 O -0.03330 -0.00944 -0.01942 12 O -0.02158 0.01662 -0.00516 13 O -0.01768 0.04250 0.09993 14 O 0.00046 -0.00542 -0.36947 15 O 0.00045 0.00928 0.49511 16 O -0.44967 0.00141 -0.66577 17 O 0.44939 0.00156 -0.66581 18 O 0.00223 -0.00700 0.05806 19 O 0.02544 -0.01612 0.57834 20 O -0.02032 -0.01206 -0.03298 21 O 0.01961 -0.01191 -0.03043 22 O -0.03285 0.01497 0.01496 23 O 0.00914 0.02911 -0.00828 24 O -0.01862 -0.01203 -0.04079 25 O 0.00392 0.00490 -0.00699 26 O -0.02812 0.00856 -0.02492 27 O 0.07486 -0.04013 -0.06005 28 O -0.00407 -0.03789 0.03926 29 O 0.00060 0.02233 -0.36241 30 O 0.00036 0.00007 0.40502 31 O -0.45558 -0.00053 -0.66342 32 O 0.45516 -0.00063 -0.66331 33 O -0.00291 0.01813 -0.00053 34 O 0.02367 0.00691 0.44471 35 O -0.01999 0.00577 -0.02163 36 O 0.01969 0.00496 -0.01864 37 O -0.01019 0.00517 0.04392 38 O 0.00218 0.02361 0.05621 39 O 0.01116 0.02580 -0.02633 40 O -0.03109 0.02819 0.05250 41 O -0.02877 -0.02252 -0.10954 42 O 0.10101 0.00014 -0.02276 43 O -0.05471 0.03993 0.05567 44 O 0.00038 -0.00049 1.42663 45 O -0.00003 -0.00131 1.40758 46 O 0.00036 -0.00372 1.40386 47 Ru 0.00071 -0.00390 1.62840 48 Ru -0.00025 0.01385 -2.41242 49 Ru -0.00258 0.13760 0.04943 50 Ru -0.00663 0.04245 -0.24634 51 Ru -0.01567 -0.01192 -0.00989 52 Ru 0.00783 -0.00628 -0.00346 53 Ru -0.00923 -0.08351 0.02968 54 Ru 0.00499 -0.00141 -0.04853 55 Ru 0.00056 0.00187 1.65342 56 Ru -0.00008 0.00710 -2.35234 57 Ru -0.00097 -0.09814 0.14267 58 Ru -0.00427 -0.03780 -0.26580 59 Ru -0.01507 -0.00856 0.02575 60 Ru -0.00517 -0.01894 -0.01141 61 Ru 0.01532 0.06978 0.03618 62 Ru 0.00041 0.00117 1.64937 63 Ru -0.00039 -0.01913 -2.37023 64 Ru -0.00007 0.01611 0.16601 65 Ru -0.00639 -0.02698 -0.31243 66 Ru -0.00761 0.00944 0.06988 67 Ru -0.00116 0.04602 0.02403 68 Ru 0.01161 -0.00969 0.05725 69 O 0.02517 0.07044 0.01529 70 O 0.05544 -0.08244 0.01402 71 O -0.00957 -0.02921 -0.01353 72 Ti 0.03666 -0.04270 -0.09362 73 Ti -0.02545 -0.00613 -0.00283 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.197964 0.041449 20.153311 ( 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 -0.012026 -0.028852 23.384417 ( 0.0000, 0.0000, 0.0000) 9 O 3.198695 -0.004205 22.748345 ( 0.0000, 0.0000, 0.0000) 10 O 1.246001 1.558783 21.456608 ( 0.0000, 0.0000, 0.0000) 11 O 5.157143 1.559470 21.442589 ( 0.0000, 0.0000, 0.0000) 12 O -0.018028 -0.027614 25.708179 ( 0.0000, 0.0000, 0.0000) 13 O 4.403982 1.545258 24.675309 ( 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 3.197108 3.083830 20.164431 ( 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 -0.011240 3.053706 23.403713 ( 0.0000, 0.0000, 0.0000) 23 O 3.195964 3.149516 22.756949 ( 0.0000, 0.0000, 0.0000) 24 O 1.243030 4.675637 21.431614 ( 0.0000, 0.0000, 0.0000) 25 O 5.155201 4.670838 21.427470 ( 0.0000, 0.0000, 0.0000) 26 O -0.012245 3.070812 25.987591 ( 0.0000, 0.0000, 0.0000) 27 O 4.442875 4.739457 24.728005 ( 0.0000, 0.0000, 0.0000) 28 O 1.920850 4.731267 24.682943 ( 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 3.200958 6.221403 20.156654 ( 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 -0.013889 6.339724 23.370232 ( 0.0000, 0.0000, 0.0000) 38 O 3.204593 6.229530 22.606970 ( 0.0000, 0.0000, 0.0000) 39 O 1.254894 7.794001 21.402674 ( 0.0000, 0.0000, 0.0000) 40 O 5.146996 7.789626 21.392327 ( 0.0000, 0.0000, 0.0000) 41 O 0.008424 6.238477 25.997189 ( 0.0000, 0.0000, 0.0000) 42 O 4.390266 7.676997 24.783288 ( 0.0000, 0.0000, 0.0000) 43 O 1.980976 7.691738 24.754325 ( 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 0.002729 0.009020 21.440623 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200496 1.551382 21.473405 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.182365 -0.055811 24.914041 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.015035 1.565082 24.676448 ( 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 0.002811 3.111090 21.464348 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200588 4.627955 21.388420 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.179951 3.088577 24.822674 ( 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 0.000497 6.238290 21.446260 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201083 7.836007 21.385661 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.011569 7.712919 24.730919 ( 0.0000, 0.0000, 0.0000) 69 O 3.189840 3.176210 26.516699 ( 0.0000, 0.0000, 0.0000) 70 O 3.185086 0.059407 26.604838 ( 0.0000, 0.0000, 0.0000) 71 O 1.959384 1.539925 24.670020 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.187901 6.141872 24.413529 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.009318 4.620331 25.073288 ( 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 11:25:45 -1.90 +inf -534.876566 3 1 iter: 2 11:26:45 -2.44 -2.70 -537.446297 4 1 iter: 3 11:27:46 -2.72 -1.91 -535.307756 3 1 iter: 4 11:28:46 -3.34 -2.25 -534.886119 3 1 iter: 5 11:29:45 -4.02 -2.88 -534.870152 3 1 iter: 6 11:30:45 -4.46 -3.18 -534.856003 3 1 iter: 7 11:31:45 -4.69 -3.19 -534.852290 2 1 iter: 8 11:32:45 -4.63 -3.25 -534.854187 3 1 iter: 9 11:33:45 -4.70 -3.37 -534.851150 2 1 iter: 10 11:34:44 -4.96 -3.29 -534.853195 3 1 iter: 11 11:35:44 -4.99 -3.26 -534.854475 3 1 iter: 12 11:36:44 -4.88 -3.45 -534.847097 3 1 iter: 13 11:37:44 -5.25 -3.40 -534.849137 3 1 iter: 14 11:38:44 -5.63 -3.74 -534.849147 2 1 iter: 15 11:39:44 -5.94 -3.86 -534.849472 2 1 iter: 16 11:40:44 -6.20 -3.76 -534.849988 2 1 iter: 17 11:41:44 -6.17 -3.82 -534.850884 3 1 iter: 18 11:42:44 -6.47 -4.07 -534.849315 2 1 iter: 19 11:43:44 -6.51 -3.98 -534.850596 2 1 iter: 20 11:44:44 -6.42 -4.22 -534.850627 2 1 iter: 21 11:45:44 -6.38 -4.23 -534.850515 2 1 iter: 22 11:46:44 -6.48 -4.41 -534.850769 2 1 iter: 23 11:47:44 -6.82 -4.15 -534.850716 2 1 iter: 24 11:48:44 -6.89 -4.52 -534.849504 2 1 iter: 25 11:49:44 -7.05 -4.28 -534.850403 2 1 iter: 26 11:50:44 -7.35 -4.79 -534.850408 2 1 iter: 27 11:51:44 -7.68 -4.70 -534.850344 2 1 Converged after 27 iterations. Dipole moment: (-55.348532, -47.778069, -0.319653) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +413.619947 Potential: -579.315607 External: +0.000000 XC: -392.756173 Entropy (-ST): -1.619822 Local: +24.411400 -------------------------- Free energy: -535.660255 Extrapolated: -534.850344 Dipole-layer corrected work functions: 5.684678, 6.654477 eV Fermi level: -6.16958 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26870 0.48622 0 337 -6.25421 0.46653 0 338 -6.15937 0.31634 0 339 -6.09940 0.22094 1 336 -6.26259 0.47807 1 337 -6.17918 0.34932 1 338 -6.15355 0.30668 1 339 -6.11131 0.23888 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00075 -0.00122 -0.30962 1 O 0.00055 -0.02225 0.52889 2 O -0.45293 -0.00007 -0.66037 3 O 0.45249 0.00003 -0.66016 4 O 0.00028 -0.10527 0.10800 5 O 0.02175 0.10642 0.38164 6 O 0.02471 0.01728 -0.09173 7 O -0.02521 0.01692 -0.08802 8 O 0.00788 0.00130 0.07536 9 O 0.00572 0.00503 0.08323 10 O 0.02042 0.02963 -0.03832 11 O -0.03804 0.03660 -0.04481 12 O 0.02996 0.01203 -0.02556 13 O 0.07158 0.01590 0.01755 14 O 0.00042 -0.00581 -0.36882 15 O 0.00059 0.01028 0.49910 16 O -0.44915 0.00142 -0.66548 17 O 0.44868 0.00172 -0.66569 18 O 0.00367 0.04520 0.12356 19 O 0.02362 -0.02420 0.61488 20 O -0.02102 -0.01261 -0.03303 21 O 0.02170 -0.01116 -0.02841 22 O -0.02312 0.05494 -0.07652 23 O 0.01081 -0.04596 -0.06808 24 O 0.01218 -0.02016 -0.01167 25 O -0.00744 0.02384 -0.01131 26 O 0.03634 -0.01656 -0.04831 27 O 0.01208 -0.03890 -0.06002 28 O 0.04329 -0.04570 0.05207 29 O 0.00083 0.02030 -0.36083 30 O -0.00034 -0.00020 0.40544 31 O -0.45470 -0.00045 -0.66332 32 O 0.45413 -0.00068 -0.66341 33 O -0.03553 0.01048 0.07518 34 O 0.01650 0.02127 0.49467 35 O -0.01722 0.00756 -0.02399 36 O 0.01861 0.00529 -0.01843 37 O 0.00726 0.00012 0.00197 38 O 0.00849 0.02971 -0.13714 39 O 0.00382 -0.08167 -0.07440 40 O -0.04873 0.02532 -0.02819 41 O -0.04004 -0.06352 -0.04699 42 O 0.08206 0.10188 -0.03652 43 O -0.05777 0.02433 0.06278 44 O -0.00009 -0.00055 1.43000 45 O -0.00056 -0.00219 1.40916 46 O 0.00068 -0.00465 1.40461 47 Ru 0.00065 -0.00353 1.62936 48 Ru 0.00085 0.01562 -2.41288 49 Ru -0.00222 0.15401 0.03257 50 Ru -0.00716 0.04444 -0.23959 51 Ru -0.00411 -0.02936 0.04520 52 Ru 0.02724 -0.02165 0.01505 53 Ru 0.04198 -0.08320 0.06407 54 Ru -0.04079 -0.07526 -0.08452 55 Ru 0.00054 0.00171 1.65311 56 Ru 0.00040 0.00803 -2.35101 57 Ru -0.00252 -0.10841 0.14737 58 Ru -0.00444 -0.02997 -0.24602 59 Ru -0.01323 0.02130 0.03110 60 Ru -0.01483 0.02187 0.00963 61 Ru 0.06021 0.07398 0.03975 62 Ru 0.00041 0.00097 1.64834 63 Ru 0.00022 -0.02120 -2.37085 64 Ru 0.00224 0.02174 0.17904 65 Ru -0.00630 -0.03885 -0.30487 66 Ru 0.00899 -0.00686 0.02694 67 Ru 0.00266 0.00973 0.04967 68 Ru -0.01509 -0.00327 0.02932 69 O -0.08051 0.00905 0.01395 70 O -0.01077 -0.00720 -0.06710 71 O 0.02164 0.03656 0.04319 72 Ti 0.04978 -0.08387 -0.00664 73 Ti -0.03445 0.01658 0.02414 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.197722 0.038374 20.155377 ( 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 -0.011460 -0.030194 23.383890 ( 0.0000, 0.0000, 0.0000) 9 O 3.200552 -0.004832 22.746404 ( 0.0000, 0.0000, 0.0000) 10 O 1.245407 1.559970 21.454277 ( 0.0000, 0.0000, 0.0000) 11 O 5.156761 1.560490 21.440097 ( 0.0000, 0.0000, 0.0000) 12 O -0.013332 -0.026739 25.704174 ( 0.0000, 0.0000, 0.0000) 13 O 4.407980 1.546006 24.671661 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197109 3.084918 20.166040 ( 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 -0.011096 3.057960 23.399044 ( 0.0000, 0.0000, 0.0000) 23 O 3.197958 3.147474 22.753312 ( 0.0000, 0.0000, 0.0000) 24 O 1.243802 4.674928 21.430262 ( 0.0000, 0.0000, 0.0000) 25 O 5.154523 4.671389 21.424900 ( 0.0000, 0.0000, 0.0000) 26 O -0.007017 3.071156 25.982002 ( 0.0000, 0.0000, 0.0000) 27 O 4.442526 4.738488 24.730264 ( 0.0000, 0.0000, 0.0000) 28 O 1.924566 4.731619 24.684768 ( 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 3.199646 6.221028 20.157062 ( 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 -0.013489 6.337544 23.369640 ( 0.0000, 0.0000, 0.0000) 38 O 3.204486 6.228936 22.603241 ( 0.0000, 0.0000, 0.0000) 39 O 1.255048 7.791150 21.399481 ( 0.0000, 0.0000, 0.0000) 40 O 5.146163 7.788286 21.388856 ( 0.0000, 0.0000, 0.0000) 41 O 0.008170 6.237204 25.996079 ( 0.0000, 0.0000, 0.0000) 42 O 4.392895 7.681754 24.782480 ( 0.0000, 0.0000, 0.0000) 43 O 1.981258 7.692050 24.752570 ( 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 0.002416 0.007724 21.439852 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200674 1.551153 21.471962 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.184175 -0.054580 24.909537 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012354 1.564858 24.669979 ( 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 0.002299 3.111997 21.462881 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200146 4.627512 21.387083 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.182204 3.091416 24.820937 ( 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 0.000743 6.237456 21.445046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200893 7.834608 21.384801 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.010409 7.713164 24.730086 ( 0.0000, 0.0000, 0.0000) 69 O 3.180460 3.164352 26.515392 ( 0.0000, 0.0000, 0.0000) 70 O 3.174988 0.066616 26.598540 ( 0.0000, 0.0000, 0.0000) 71 O 1.960860 1.541920 24.660256 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.189282 6.142914 24.409681 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008642 4.622553 25.072092 ( 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 11:53:54 -2.65 +inf -534.957328 3 1 iter: 2 11:54:53 -2.54 -2.66 -542.322657 4 1 iter: 3 11:55:53 -2.71 -1.64 -534.912168 4 1 iter: 4 11:56:53 -3.56 -2.84 -534.889230 3 1 iter: 5 11:57:53 -4.20 -3.04 -534.875239 3 1 iter: 6 11:58:52 -4.81 -3.07 -534.859488 2 1 iter: 7 11:59:52 -5.36 -3.47 -534.858166 2 1 iter: 8 12:00:51 -5.14 -3.56 -534.856342 2 1 iter: 9 12:01:50 -5.37 -3.64 -534.857014 2 1 iter: 10 12:02:50 -5.52 -3.55 -534.852336 3 1 iter: 11 12:03:49 -5.53 -3.70 -534.853831 3 1 iter: 12 12:04:48 -5.63 -3.46 -534.854202 2 1 iter: 13 12:05:48 -5.83 -3.99 -534.854097 2 1 iter: 14 12:06:47 -6.11 -4.03 -534.853404 2 1 iter: 15 12:07:47 -6.35 -4.13 -534.854097 2 1 iter: 16 12:08:46 -6.85 -4.28 -534.853855 2 1 iter: 17 12:09:45 -6.82 -4.33 -534.854260 2 1 iter: 18 12:10:45 -6.92 -4.42 -534.854022 2 1 iter: 19 12:11:44 -7.18 -4.58 -534.854076 2 1 iter: 20 12:12:44 -7.02 -4.57 -534.853426 2 1 iter: 21 12:13:43 -7.29 -4.10 -534.853878 2 1 iter: 22 12:14:43 -7.32 -4.65 -534.853674 2 1 iter: 23 12:15:43 -7.87 -4.71 -534.853902 2 1 Converged after 23 iterations. Dipole moment: (-56.130765, -47.871827, -0.318386) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.629020 Potential: -580.120268 External: +0.000000 XC: -392.942844 Entropy (-ST): -1.619227 Local: +24.389804 -------------------------- Free energy: -535.663516 Extrapolated: -534.853902 Dipole-layer corrected work functions: 5.685224, 6.651179 eV Fermi level: -6.16820 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26663 0.48530 0 337 -6.25220 0.46564 0 338 -6.15747 0.31547 0 339 -6.09768 0.22044 1 336 -6.26058 0.47721 1 337 -6.17726 0.34843 1 338 -6.15171 0.30592 1 339 -6.10915 0.23768 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00053 -0.00257 -0.30981 1 O 0.00061 -0.02130 0.52947 2 O -0.45354 0.00010 -0.66040 3 O 0.45318 0.00018 -0.66022 4 O 0.00197 -0.06068 0.05638 5 O 0.02037 0.10253 0.37512 6 O 0.02238 0.01603 -0.08723 7 O -0.02289 0.01588 -0.08493 8 O 0.00776 0.00167 0.04189 9 O -0.00016 0.00106 0.06934 10 O 0.00496 0.02362 -0.03345 11 O -0.01860 0.02221 -0.02870 12 O 0.01206 0.00839 -0.00440 13 O 0.04745 0.01942 0.02619 14 O 0.00033 -0.00578 -0.36981 15 O 0.00056 0.01023 0.49955 16 O -0.44991 0.00146 -0.66578 17 O 0.44951 0.00169 -0.66594 18 O 0.00387 0.02181 0.07570 19 O 0.02206 -0.02236 0.59723 20 O -0.02169 -0.01308 -0.03187 21 O 0.02199 -0.01186 -0.02825 22 O -0.02179 0.04280 -0.05262 23 O 0.01083 -0.02592 -0.04410 24 O 0.00600 -0.01124 -0.01118 25 O -0.01058 0.01684 -0.00787 26 O 0.02047 -0.01501 -0.03597 27 O 0.00379 -0.02325 -0.06396 28 O 0.04202 -0.01909 0.03925 29 O 0.00068 0.02050 -0.36262 30 O -0.00006 -0.00068 0.40461 31 O -0.45552 -0.00061 -0.66375 32 O 0.45499 -0.00077 -0.66376 33 O -0.02235 0.01118 0.04442 34 O 0.01764 0.01849 0.48277 35 O -0.01869 0.00710 -0.02228 36 O 0.01956 0.00517 -0.01824 37 O 0.01047 -0.00301 0.00964 38 O 0.00041 0.02663 -0.08266 39 O 0.00193 -0.04247 -0.05296 40 O -0.03391 0.02654 -0.00123 41 O -0.03534 -0.03635 -0.02542 42 O 0.02717 0.03328 -0.02280 43 O -0.01706 0.00171 0.05733 44 O 0.00004 -0.00022 1.42673 45 O -0.00038 -0.00157 1.40631 46 O 0.00051 -0.00465 1.40264 47 Ru 0.00063 -0.00374 1.62913 48 Ru 0.00045 0.01538 -2.41424 49 Ru -0.00181 0.14308 0.04201 50 Ru -0.00672 0.04572 -0.24230 51 Ru -0.00448 -0.01210 0.01576 52 Ru 0.01247 -0.01543 0.01520 53 Ru 0.03114 -0.04063 0.01655 54 Ru -0.02641 -0.03979 -0.03913 55 Ru 0.00053 0.00218 1.65326 56 Ru 0.00027 0.00745 -2.35306 57 Ru -0.00171 -0.10276 0.14977 58 Ru -0.00431 -0.03135 -0.25109 59 Ru -0.00809 0.01103 0.00468 60 Ru -0.01063 0.02294 0.00371 61 Ru 0.03608 0.01576 0.03151 62 Ru 0.00040 0.00064 1.64874 63 Ru 0.00010 -0.02067 -2.37236 64 Ru 0.00094 0.02168 0.17683 65 Ru -0.00573 -0.03676 -0.30358 66 Ru 0.00344 -0.00213 0.01458 67 Ru -0.00264 -0.00029 0.02993 68 Ru -0.00132 0.00380 0.01389 69 O -0.04640 0.05342 0.02601 70 O 0.01458 -0.02192 0.00724 71 O 0.01409 0.02557 0.03082 72 Ti 0.02890 -0.04732 0.00080 73 Ti -0.00573 -0.00319 -0.00246 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.197705 0.036349 20.157020 ( 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 -0.011197 -0.030460 23.384495 ( 0.0000, 0.0000, 0.0000) 9 O 3.201073 -0.005122 22.747283 ( 0.0000, 0.0000, 0.0000) 10 O 1.245381 1.560584 21.452633 ( 0.0000, 0.0000, 0.0000) 11 O 5.156213 1.561043 21.438829 ( 0.0000, 0.0000, 0.0000) 12 O -0.012065 -0.026272 25.702653 ( 0.0000, 0.0000, 0.0000) 13 O 4.409951 1.546772 24.671687 ( 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 3.197184 3.085633 20.168045 ( 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 -0.011643 3.059814 23.396671 ( 0.0000, 0.0000, 0.0000) 23 O 3.198765 3.146591 22.751424 ( 0.0000, 0.0000, 0.0000) 24 O 1.244051 4.674503 21.429522 ( 0.0000, 0.0000, 0.0000) 25 O 5.154132 4.671842 21.424070 ( 0.0000, 0.0000, 0.0000) 26 O -0.005455 3.071178 25.979757 ( 0.0000, 0.0000, 0.0000) 27 O 4.442874 4.737626 24.729642 ( 0.0000, 0.0000, 0.0000) 28 O 1.926451 4.731389 24.686400 ( 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 3.198904 6.221222 20.157870 ( 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 -0.013218 6.337047 23.369698 ( 0.0000, 0.0000, 0.0000) 38 O 3.204513 6.229327 22.601112 ( 0.0000, 0.0000, 0.0000) 39 O 1.255143 7.789695 21.397632 ( 0.0000, 0.0000, 0.0000) 40 O 5.145216 7.788470 21.388214 ( 0.0000, 0.0000, 0.0000) 41 O 0.007299 6.236007 25.994813 ( 0.0000, 0.0000, 0.0000) 42 O 4.394509 7.683576 24.782123 ( 0.0000, 0.0000, 0.0000) 43 O 1.980992 7.692081 24.753669 ( 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 0.002149 0.007158 21.439834 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200914 1.550808 21.471849 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185130 -0.055288 24.908611 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011853 1.564371 24.667074 ( 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 0.001931 3.112318 21.462509 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199803 4.627608 21.386656 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.183398 3.092730 24.821183 ( 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 0.000803 6.237269 21.445183 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200755 7.834529 21.385075 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.009927 7.713450 24.730174 ( 0.0000, 0.0000, 0.0000) 69 O 3.177217 3.162437 26.515918 ( 0.0000, 0.0000, 0.0000) 70 O 3.172785 0.067725 26.597125 ( 0.0000, 0.0000, 0.0000) 71 O 1.961515 1.542800 24.657188 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.190342 6.142266 24.407384 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008548 4.622899 25.071996 ( 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 12:17:52 -3.38 +inf -535.119940 3 1 iter: 2 12:18:52 -2.17 -2.41 -558.500247 3 1 iter: 3 12:19:52 -2.38 -1.47 -534.921527 3 1 iter: 4 12:20:52 -3.16 -2.81 -534.860512 3 1 iter: 5 12:21:51 -3.70 -3.31 -534.864101 3 1 iter: 6 12:22:51 -4.29 -3.47 -534.857518 3 1 iter: 7 12:23:50 -4.66 -3.68 -534.855699 2 1 iter: 8 12:24:49 -4.75 -3.75 -534.858970 3 1 iter: 9 12:25:49 -5.42 -3.58 -534.855137 2 1 iter: 10 12:26:48 -5.47 -3.62 -534.856382 2 1 iter: 11 12:27:48 -5.73 -4.02 -534.856144 2 1 iter: 12 12:28:47 -6.01 -3.94 -534.856208 2 1 iter: 13 12:29:47 -6.15 -4.23 -534.854821 2 1 iter: 14 12:30:46 -6.42 -4.22 -534.855511 2 1 iter: 15 12:31:46 -6.62 -4.51 -534.855465 2 1 iter: 16 12:32:45 -7.01 -4.61 -534.855420 2 1 iter: 17 12:33:45 -7.17 -4.69 -534.855611 2 1 iter: 18 12:34:44 -7.50 -4.50 -534.855544 2 1 Converged after 18 iterations. Dipole moment: (-56.264488, -47.708281, -0.318448) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.969958 Potential: -580.390166 External: +0.000000 XC: -393.010537 Entropy (-ST): -1.618825 Local: +24.384613 -------------------------- Free energy: -535.664956 Extrapolated: -534.855544 Dipole-layer corrected work functions: 5.684408, 6.650551 eV Fermi level: -6.16748 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26524 0.48442 0 337 -6.25182 0.46612 0 338 -6.15582 0.31393 0 339 -6.09707 0.22060 1 336 -6.26017 0.47764 1 337 -6.17662 0.34856 1 338 -6.15066 0.30536 1 339 -6.10791 0.23689 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00047 -0.00349 -0.31011 1 O 0.00059 -0.02126 0.52836 2 O -0.45423 0.00000 -0.65947 3 O 0.45389 0.00007 -0.65935 4 O 0.00076 -0.00992 0.00984 5 O 0.01941 0.10110 0.37222 6 O 0.01915 0.01537 -0.08108 7 O -0.01973 0.01533 -0.07898 8 O 0.01067 -0.00300 0.00473 9 O -0.00828 0.00372 0.06823 10 O -0.00998 0.01365 -0.02283 11 O 0.00333 0.00924 -0.01357 12 O 0.00517 0.00753 0.02572 13 O 0.00640 0.01685 0.02767 14 O 0.00030 -0.00627 -0.36986 15 O 0.00054 0.01023 0.49865 16 O -0.45065 0.00149 -0.66505 17 O 0.45027 0.00171 -0.66521 18 O 0.00302 -0.00124 0.02212 19 O 0.02065 -0.02068 0.58832 20 O -0.02250 -0.01311 -0.02978 21 O 0.02276 -0.01260 -0.02697 22 O -0.01416 0.02318 -0.02478 23 O 0.00773 -0.01178 -0.02046 24 O -0.00637 -0.00281 -0.00324 25 O -0.00550 0.01411 -0.00024 26 O 0.00543 -0.02385 -0.02060 27 O 0.00391 -0.00908 -0.07039 28 O 0.02418 0.00171 0.01648 29 O 0.00059 0.02127 -0.36300 30 O 0.00019 -0.00089 0.40344 31 O -0.45627 -0.00047 -0.66302 32 O 0.45576 -0.00064 -0.66300 33 O -0.01022 0.00812 0.01307 34 O 0.01579 0.01644 0.47913 35 O -0.01884 0.00642 -0.02254 36 O 0.01958 0.00553 -0.01978 37 O 0.01122 0.00477 0.00981 38 O -0.00542 0.02026 -0.04037 39 O -0.00520 -0.00946 -0.02177 40 O -0.01494 0.01859 0.01830 41 O -0.03566 -0.01541 -0.00356 42 O -0.01541 -0.01454 -0.02222 43 O 0.01940 -0.02616 0.04560 44 O 0.00007 -0.00004 1.43085 45 O -0.00023 -0.00169 1.41032 46 O 0.00039 -0.00434 1.40724 47 Ru 0.00061 -0.00392 1.63092 48 Ru 0.00032 0.01533 -2.41006 49 Ru -0.00193 0.13998 0.05561 50 Ru -0.00625 0.04661 -0.24151 51 Ru 0.00199 -0.00151 0.00646 52 Ru -0.00212 -0.02633 0.01819 53 Ru 0.02139 -0.00002 0.00045 54 Ru -0.00618 -0.00015 -0.01915 55 Ru 0.00053 0.00203 1.65496 56 Ru 0.00022 0.00688 -2.34799 57 Ru -0.00150 -0.10244 0.16590 58 Ru -0.00466 -0.03149 -0.25078 59 Ru -0.00572 0.00835 -0.01786 60 Ru -0.00498 0.02651 0.00882 61 Ru 0.02826 -0.03286 0.03341 62 Ru 0.00039 0.00088 1.65075 63 Ru 0.00009 -0.02004 -2.36801 64 Ru 0.00063 0.02308 0.18375 65 Ru -0.00542 -0.03646 -0.30259 66 Ru -0.00629 0.00321 0.00288 67 Ru -0.00947 -0.00049 0.02668 68 Ru 0.00581 -0.00424 -0.00111 69 O -0.01163 0.06056 0.01651 70 O 0.02744 -0.02313 0.02589 71 O 0.01980 0.00932 0.04255 72 Ti 0.01656 -0.01026 0.00642 73 Ti 0.01066 -0.01241 -0.03300 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.197860 0.035214 20.158533 ( 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 -0.010993 -0.029661 23.386395 ( 0.0000, 0.0000, 0.0000) 9 O 3.200127 -0.004803 22.751366 ( 0.0000, 0.0000, 0.0000) 10 O 1.245869 1.560739 21.451642 ( 0.0000, 0.0000, 0.0000) 11 O 5.155581 1.561291 21.438691 ( 0.0000, 0.0000, 0.0000) 12 O -0.013717 -0.026300 25.704130 ( 0.0000, 0.0000, 0.0000) 13 O 4.409960 1.547487 24.675115 ( 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 3.197331 3.086141 20.170613 ( 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 -0.012668 3.059372 23.396403 ( 0.0000, 0.0000, 0.0000) 23 O 3.198332 3.146512 22.751071 ( 0.0000, 0.0000, 0.0000) 24 O 1.243699 4.674311 21.429502 ( 0.0000, 0.0000, 0.0000) 25 O 5.154075 4.672301 21.425038 ( 0.0000, 0.0000, 0.0000) 26 O -0.007154 3.070848 25.980376 ( 0.0000, 0.0000, 0.0000) 27 O 4.444042 4.736738 24.725586 ( 0.0000, 0.0000, 0.0000) 28 O 1.926584 4.730435 24.687581 ( 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 3.198645 6.221945 20.159284 ( 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 -0.013012 6.338106 23.370225 ( 0.0000, 0.0000, 0.0000) 38 O 3.204589 6.230715 22.600855 ( 0.0000, 0.0000, 0.0000) 39 O 1.255077 7.789392 21.397128 ( 0.0000, 0.0000, 0.0000) 40 O 5.144150 7.790056 21.390317 ( 0.0000, 0.0000, 0.0000) 41 O 0.005568 6.234509 25.993062 ( 0.0000, 0.0000, 0.0000) 42 O 4.395350 7.682919 24.781506 ( 0.0000, 0.0000, 0.0000) 43 O 1.980208 7.691706 24.757391 ( 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 0.002048 0.007204 21.440939 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201195 1.549991 21.473123 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185334 -0.057841 24.911274 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.013168 1.563715 24.667406 ( 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 0.001647 3.112203 21.463220 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199520 4.628499 21.387584 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.183892 3.092620 24.823358 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000595 6.237711 21.446537 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200571 7.835713 21.387077 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.010097 7.713679 24.731058 ( 0.0000, 0.0000, 0.0000) 69 O 3.179456 3.169616 26.517966 ( 0.0000, 0.0000, 0.0000) 70 O 3.177790 0.063358 26.599632 ( 0.0000, 0.0000, 0.0000) 71 O 1.961497 1.542576 24.661467 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.191190 6.140021 24.407126 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.009128 4.621614 25.072106 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:36:54 -3.17 +inf -534.854294 3 1 iter: 2 12:37:54 -3.26 -3.08 -535.703337 4 1 iter: 3 12:38:54 -3.44 -2.16 -534.897160 3 1 iter: 4 12:39:54 -4.08 -2.82 -534.858234 3 1 iter: 5 12:40:54 -5.09 -3.44 -534.860215 3 1 iter: 6 12:41:54 -5.45 -3.80 -534.857263 2 1 iter: 7 12:42:54 -5.82 -3.81 -534.856979 2 1 iter: 8 12:43:54 -5.87 -3.87 -534.858072 2 1 iter: 9 12:44:54 -5.96 -4.04 -534.857785 2 1 iter: 10 12:45:54 -6.23 -4.08 -534.857698 2 1 iter: 11 12:46:54 -6.25 -3.98 -534.857108 2 1 iter: 12 12:47:54 -6.36 -4.25 -534.858078 2 1 iter: 13 12:48:54 -6.60 -4.19 -534.857022 2 1 iter: 14 12:49:53 -7.29 -4.36 -534.857422 2 1 iter: 15 12:50:53 -7.42 -4.61 -534.857644 2 1 Converged after 15 iterations. Dipole moment: (-55.832999, -47.337778, -0.318105) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.821147 Potential: -580.273211 External: +0.000000 XC: -392.983832 Entropy (-ST): -1.618796 Local: +24.387651 -------------------------- Free energy: -535.667042 Extrapolated: -534.857644 Dipole-layer corrected work functions: 5.684357, 6.649460 eV Fermi level: -6.16691 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26466 0.48441 0 337 -6.25146 0.46642 0 338 -6.15399 0.31184 0 339 -6.09674 0.22095 1 336 -6.25973 0.47781 1 337 -6.17621 0.34882 1 338 -6.14979 0.30487 1 339 -6.10731 0.23684 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00035 -0.00377 -0.31054 1 O 0.00048 -0.02190 0.53230 2 O -0.45350 -0.00006 -0.65904 3 O 0.45314 -0.00003 -0.65895 4 O -0.00072 0.01713 -0.02586 5 O 0.01752 0.09972 0.38276 6 O 0.01693 0.01568 -0.07646 7 O -0.01749 0.01567 -0.07444 8 O 0.01515 -0.01094 -0.01334 9 O -0.00729 0.01323 0.06731 10 O -0.02004 0.01187 -0.00951 11 O 0.01690 0.00370 -0.00419 12 O 0.01379 0.00489 0.01942 13 O -0.01865 -0.00464 0.00644 14 O 0.00029 -0.00645 -0.37021 15 O 0.00055 0.01095 0.50186 16 O -0.44988 0.00175 -0.66441 17 O 0.44947 0.00200 -0.66458 18 O 0.00276 -0.01226 -0.01542 19 O 0.01872 -0.02036 0.59302 20 O -0.02388 -0.01302 -0.02636 21 O 0.02468 -0.01287 -0.02402 22 O -0.00122 0.01287 -0.01301 23 O 0.00677 -0.01023 -0.01466 24 O -0.00961 0.00550 0.00672 25 O -0.00477 0.01396 -0.00018 26 O 0.01518 -0.02834 -0.01954 27 O -0.00365 -0.00717 -0.05977 28 O 0.01498 0.01354 0.00545 29 O 0.00055 0.02173 -0.36397 30 O 0.00043 -0.00165 0.40594 31 O -0.45545 -0.00059 -0.66253 32 O 0.45494 -0.00083 -0.66250 33 O -0.00387 0.00597 -0.01405 34 O 0.01150 0.01933 0.49245 35 O -0.01878 0.00573 -0.02126 36 O 0.01998 0.00562 -0.01942 37 O 0.01841 0.00349 0.00462 38 O -0.01444 0.01289 -0.01442 39 O -0.00760 0.00305 -0.00556 40 O -0.00075 0.00362 0.00825 41 O -0.03248 -0.01285 0.01841 42 O -0.04731 -0.03040 -0.01990 43 O 0.04555 -0.05333 0.03450 44 O -0.00002 -0.00049 1.42803 45 O -0.00024 -0.00137 1.40650 46 O 0.00040 -0.00431 1.40408 47 Ru 0.00061 -0.00445 1.63063 48 Ru 0.00037 0.01603 -2.40765 49 Ru -0.00173 0.13693 0.06816 50 Ru -0.00630 0.04698 -0.23644 51 Ru 0.00471 0.00610 -0.01116 52 Ru -0.01066 -0.02583 0.02718 53 Ru 0.00874 0.03336 -0.01212 54 Ru 0.02435 0.01874 -0.00277 55 Ru 0.00054 0.00243 1.65432 56 Ru 0.00020 0.00700 -2.34521 57 Ru -0.00142 -0.10176 0.18822 58 Ru -0.00528 -0.03077 -0.24529 59 Ru -0.00217 0.01086 -0.04094 60 Ru -0.00360 0.02352 0.00351 61 Ru 0.00559 -0.06424 0.03911 62 Ru 0.00038 0.00094 1.65028 63 Ru 0.00016 -0.02060 -2.36672 64 Ru -0.00008 0.02747 0.19905 65 Ru -0.00531 -0.03778 -0.29581 66 Ru -0.01073 0.00723 -0.02767 67 Ru -0.01583 -0.00215 0.01004 68 Ru 0.01643 0.00077 -0.00516 69 O -0.02019 0.04272 0.00505 70 O 0.01606 -0.00796 0.02919 71 O 0.02670 0.01974 0.04857 72 Ti -0.00983 0.01227 0.01415 73 Ti 0.03362 -0.02329 -0.04023 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.198050 0.034546 20.159588 ( 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 -0.010399 -0.028710 23.388509 ( 0.0000, 0.0000, 0.0000) 9 O 3.198727 -0.003990 22.757665 ( 0.0000, 0.0000, 0.0000) 10 O 1.246177 1.561085 21.450634 ( 0.0000, 0.0000, 0.0000) 11 O 5.155142 1.561606 21.438683 ( 0.0000, 0.0000, 0.0000) 12 O -0.015451 -0.026267 25.706807 ( 0.0000, 0.0000, 0.0000) 13 O 4.409278 1.547905 24.679239 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197559 3.086332 20.173136 ( 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 -0.013691 3.058738 23.396463 ( 0.0000, 0.0000, 0.0000) 23 O 3.197724 3.146307 22.750661 ( 0.0000, 0.0000, 0.0000) 24 O 1.243014 4.674239 21.429739 ( 0.0000, 0.0000, 0.0000) 25 O 5.154025 4.673042 21.426377 ( 0.0000, 0.0000, 0.0000) 26 O -0.008961 3.069765 25.980933 ( 0.0000, 0.0000, 0.0000) 27 O 4.445336 4.735549 24.719209 ( 0.0000, 0.0000, 0.0000) 28 O 1.926651 4.729369 24.688596 ( 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 3.198365 6.222933 20.160601 ( 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 -0.012412 6.339313 23.371106 ( 0.0000, 0.0000, 0.0000) 38 O 3.204364 6.232575 22.600998 ( 0.0000, 0.0000, 0.0000) 39 O 1.254836 7.789297 21.396629 ( 0.0000, 0.0000, 0.0000) 40 O 5.142967 7.792085 21.393015 ( 0.0000, 0.0000, 0.0000) 41 O 0.003001 6.232587 25.991432 ( 0.0000, 0.0000, 0.0000) 42 O 4.395199 7.681370 24.779939 ( 0.0000, 0.0000, 0.0000) 43 O 1.980052 7.690357 24.762149 ( 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 0.002047 0.007514 21.441921 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201336 1.548624 21.475308 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.185597 -0.060212 24.914575 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.014505 1.563016 24.668791 ( 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 0.001358 3.112200 21.463460 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199132 4.630156 21.388934 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.184326 3.090968 24.826677 ( 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 0.000140 6.238455 21.447598 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200055 7.837031 21.389739 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.010106 7.714093 24.732254 ( 0.0000, 0.0000, 0.0000) 69 O 3.181980 3.179441 26.520441 ( 0.0000, 0.0000, 0.0000) 70 O 3.184472 0.057837 26.603369 ( 0.0000, 0.0000, 0.0000) 71 O 1.961878 1.542746 24.669052 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.191673 6.137516 24.408686 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.009141 4.619464 25.070981 ( 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 12:53:03 -2.90 +inf -534.937351 3 1 iter: 2 12:54:03 -2.37 -2.56 -545.336549 2 1 iter: 3 12:55:03 -2.53 -1.61 -534.905117 3 1 iter: 4 12:56:03 -3.36 -2.98 -534.883893 3 1 iter: 5 12:57:02 -3.91 -3.01 -534.872537 3 1 iter: 6 12:58:01 -4.23 -3.41 -534.862008 3 1 iter: 7 12:59:01 -4.65 -3.66 -534.858817 2 1 iter: 8 13:00:00 -5.27 -3.69 -534.865569 3 1 iter: 9 13:01:00 -5.31 -3.46 -534.858759 3 1 iter: 10 13:01:59 -5.62 -3.81 -534.859599 2 1 iter: 11 13:02:59 -5.75 -3.93 -534.860099 2 1 iter: 12 13:03:58 -5.92 -4.04 -534.858809 3 1 iter: 13 13:04:58 -6.21 -4.28 -534.858639 2 1 iter: 14 13:05:57 -6.66 -4.23 -534.859062 2 1 iter: 15 13:06:57 -6.69 -4.41 -534.860657 2 1 iter: 16 13:07:57 -6.57 -3.90 -534.858960 2 1 iter: 17 13:08:56 -7.08 -4.36 -534.859281 2 1 iter: 18 13:09:56 -7.25 -4.56 -534.859066 2 1 iter: 19 13:10:55 -7.31 -4.56 -534.859318 2 1 iter: 20 13:11:55 -7.41 -4.89 -534.859258 1 1 Converged after 20 iterations. Dipole moment: (-55.412200, -47.013839, -0.317354) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.348329 Potential: -579.879588 External: +0.000000 XC: -392.907713 Entropy (-ST): -1.619658 Local: +24.389542 -------------------------- Free energy: -535.669087 Extrapolated: -534.859258 Dipole-layer corrected work functions: 5.684901, 6.647727 eV Fermi level: -6.16631 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26507 0.48574 0 337 -6.25081 0.46634 0 338 -6.15177 0.30914 0 339 -6.09625 0.22112 1 336 -6.25894 0.47754 1 337 -6.17551 0.34865 1 338 -6.14903 0.30460 1 339 -6.10697 0.23722 Gap: 0.024 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00029 -0.00344 -0.31078 1 O 0.00029 -0.02178 0.53679 2 O -0.45363 -0.00011 -0.65996 3 O 0.45326 -0.00011 -0.65989 4 O -0.00256 0.02397 -0.04550 5 O 0.01622 0.09935 0.38859 6 O 0.01597 0.01605 -0.07702 7 O -0.01673 0.01628 -0.07471 8 O 0.01793 -0.01280 -0.01556 9 O 0.00426 0.01554 0.02931 10 O -0.02418 0.01410 -0.00616 11 O 0.02088 0.00185 0.00241 12 O 0.01238 0.00242 0.00162 13 O -0.01720 -0.01304 -0.00653 14 O 0.00037 -0.00676 -0.37061 15 O 0.00051 0.01103 0.50671 16 O -0.44988 0.00165 -0.66516 17 O 0.44946 0.00197 -0.66535 18 O 0.00121 -0.01510 -0.01743 19 O 0.01800 -0.01879 0.59239 20 O -0.02591 -0.01310 -0.02581 21 O 0.02660 -0.01304 -0.02264 22 O 0.00509 0.00661 -0.00629 23 O 0.00712 -0.00791 -0.02260 24 O -0.00871 0.01121 0.00997 25 O -0.00648 0.01115 0.00212 26 O 0.01177 -0.01719 -0.01399 27 O -0.00422 -0.01432 -0.02870 28 O 0.00778 0.01328 0.00359 29 O 0.00079 0.02220 -0.36393 30 O 0.00066 -0.00310 0.40990 31 O -0.45551 -0.00039 -0.66356 32 O 0.45498 -0.00072 -0.66350 33 O -0.00139 0.00621 -0.02523 34 O 0.00938 0.02169 0.49626 35 O -0.01930 0.00603 -0.02249 36 O 0.02013 0.00603 -0.02004 37 O 0.01731 0.00883 -0.00998 38 O -0.01786 0.00741 0.01654 39 O -0.00942 0.01026 0.00347 40 O 0.01043 -0.01280 -0.00352 41 O -0.02867 -0.02780 0.01370 42 O -0.04081 -0.02303 -0.00463 43 O 0.05207 -0.06329 0.03630 44 O -0.00007 -0.00040 1.42729 45 O -0.00025 -0.00180 1.40461 46 O 0.00039 -0.00434 1.40285 47 Ru 0.00056 -0.00411 1.63038 48 Ru 0.00046 0.01737 -2.40844 49 Ru -0.00114 0.13366 0.07228 50 Ru -0.00604 0.04633 -0.23525 51 Ru -0.00170 0.00559 -0.02597 52 Ru -0.01446 -0.00524 0.02126 53 Ru 0.00507 0.02475 -0.01416 54 Ru 0.03557 0.03605 0.00411 55 Ru 0.00052 0.00206 1.65382 56 Ru 0.00023 0.00649 -2.34464 57 Ru -0.00157 -0.10210 0.20082 58 Ru -0.00441 -0.02985 -0.24403 59 Ru -0.00288 0.01723 -0.05000 60 Ru -0.00126 -0.00123 -0.00146 61 Ru 0.00695 -0.04680 0.01466 62 Ru 0.00034 0.00091 1.64965 63 Ru 0.00026 -0.02093 -2.36856 64 Ru -0.00222 0.03420 0.20545 65 Ru -0.00366 -0.03891 -0.29358 66 Ru -0.01098 0.00853 -0.03392 67 Ru -0.01221 0.00303 -0.01337 68 Ru 0.00905 -0.01779 -0.00407 69 O -0.03720 0.02975 0.02312 70 O -0.00218 0.00812 0.01540 71 O 0.02061 0.02153 0.05601 72 Ti -0.01013 0.01351 -0.00273 73 Ti 0.02807 -0.01698 -0.03476 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.198171 0.034063 20.159902 ( 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 -0.009277 -0.027925 23.390245 ( 0.0000, 0.0000, 0.0000) 9 O 3.197640 -0.002983 22.764153 ( 0.0000, 0.0000, 0.0000) 10 O 1.246013 1.561756 21.449039 ( 0.0000, 0.0000, 0.0000) 11 O 5.154958 1.561978 21.438458 ( 0.0000, 0.0000, 0.0000) 12 O -0.016387 -0.025913 25.709209 ( 0.0000, 0.0000, 0.0000) 13 O 4.408786 1.548249 24.682995 ( 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 3.197803 3.086252 20.175592 ( 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 -0.014537 3.058599 23.396050 ( 0.0000, 0.0000, 0.0000) 23 O 3.197435 3.145769 22.749361 ( 0.0000, 0.0000, 0.0000) 24 O 1.242157 4.674293 21.429889 ( 0.0000, 0.0000, 0.0000) 25 O 5.153788 4.673982 21.427565 ( 0.0000, 0.0000, 0.0000) 26 O -0.009998 3.068424 25.980436 ( 0.0000, 0.0000, 0.0000) 27 O 4.446657 4.733724 24.712192 ( 0.0000, 0.0000, 0.0000) 28 O 1.927291 4.728462 24.689785 ( 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 3.197959 6.224056 20.161493 ( 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 -0.011447 6.340348 23.371814 ( 0.0000, 0.0000, 0.0000) 38 O 3.203828 6.234529 22.601567 ( 0.0000, 0.0000, 0.0000) 39 O 1.254373 7.789215 21.395887 ( 0.0000, 0.0000, 0.0000) 40 O 5.141879 7.793808 21.395519 ( 0.0000, 0.0000, 0.0000) 41 O -0.000180 6.229939 25.989432 ( 0.0000, 0.0000, 0.0000) 42 O 4.394811 7.679987 24.777931 ( 0.0000, 0.0000, 0.0000) 43 O 1.980889 7.687970 24.767388 ( 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 0.001887 0.007799 21.442141 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201182 1.547283 21.477643 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186294 -0.062141 24.917077 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.015044 1.562963 24.669844 ( 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 0.000925 3.112568 21.462557 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198664 4.631687 21.390171 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185359 3.088872 24.829921 ( 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 -0.000534 6.239289 21.448095 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199306 7.838254 21.392059 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.009866 7.714157 24.733345 ( 0.0000, 0.0000, 0.0000) 69 O 3.182455 3.188388 26.523302 ( 0.0000, 0.0000, 0.0000) 70 O 3.189856 0.053327 26.606494 ( 0.0000, 0.0000, 0.0000) 71 O 1.962796 1.543532 24.676809 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192300 6.135347 24.410496 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008600 4.617254 25.068369 ( 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 13:14:04 -2.95 +inf -534.882130 2 1 iter: 2 13:15:04 -3.13 -2.96 -536.451836 2 1 iter: 3 13:16:04 -3.50 -1.96 -534.907276 3 1 iter: 4 13:17:04 -3.88 -2.74 -534.858203 3 1 iter: 5 13:18:04 -4.44 -3.14 -534.856600 3 1 iter: 6 13:19:03 -4.83 -3.35 -534.855826 2 1 iter: 7 13:20:03 -5.10 -3.52 -534.859031 3 1 iter: 8 13:21:02 -5.44 -3.90 -534.861177 2 1 iter: 9 13:22:02 -6.07 -3.75 -534.859460 2 1 iter: 10 13:23:01 -5.83 -3.90 -534.860580 2 1 iter: 11 13:24:01 -5.87 -3.99 -534.859544 2 1 iter: 12 13:25:00 -6.21 -4.12 -534.860568 2 1 iter: 13 13:25:59 -6.54 -4.25 -534.860207 2 1 iter: 14 13:26:58 -6.80 -4.29 -534.860324 2 1 iter: 15 13:27:58 -7.19 -4.42 -534.859937 2 1 iter: 16 13:28:57 -7.41 -4.62 -534.859995 2 1 Converged after 16 iterations. Dipole moment: (-55.147582, -46.800794, -0.317851) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +413.912669 Potential: -579.525173 External: +0.000000 XC: -392.830842 Entropy (-ST): -1.620061 Local: +24.393381 -------------------------- Free energy: -535.670026 Extrapolated: -534.859995 Dipole-layer corrected work functions: 5.684571, 6.648902 eV Fermi level: -6.16674 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26616 0.48662 0 337 -6.25155 0.46678 0 338 -6.15032 0.30604 0 339 -6.09716 0.22183 1 336 -6.25955 0.47780 1 337 -6.17618 0.34905 1 338 -6.14940 0.30452 1 339 -6.10734 0.23714 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00013 -0.00307 -0.30992 1 O 0.00006 -0.02183 0.54050 2 O -0.45315 -0.00007 -0.65935 3 O 0.45283 -0.00011 -0.65932 4 O -0.00502 0.03293 -0.05292 5 O 0.01341 0.09777 0.39103 6 O 0.01494 0.01719 -0.07524 7 O -0.01550 0.01766 -0.07313 8 O 0.02137 -0.01422 -0.02879 9 O 0.00183 0.00534 -0.02559 10 O -0.03031 0.00817 0.00381 11 O 0.02108 -0.00599 0.01224 12 O 0.01656 -0.01091 -0.02738 13 O -0.01050 -0.02936 -0.02251 14 O 0.00029 -0.00694 -0.36958 15 O 0.00040 0.01125 0.50971 16 O -0.44940 0.00147 -0.66433 17 O 0.44900 0.00183 -0.66454 18 O 0.00018 -0.01257 -0.03640 19 O 0.01490 -0.01452 0.58695 20 O -0.02738 -0.01345 -0.02147 21 O 0.02850 -0.01414 -0.01922 22 O 0.02225 -0.00784 -0.00488 23 O 0.00293 -0.00120 -0.01269 24 O -0.00356 0.02034 0.01322 25 O -0.00750 0.00813 -0.00610 26 O 0.01010 0.00472 0.00082 27 O -0.00259 -0.02306 0.02513 28 O -0.00257 0.00809 -0.00803 29 O 0.00078 0.02290 -0.36311 30 O 0.00083 -0.00462 0.41310 31 O -0.45489 -0.00017 -0.66300 32 O 0.45441 -0.00057 -0.66293 33 O 0.00454 0.00247 -0.03040 34 O 0.00287 0.02501 0.50209 35 O -0.01834 0.00542 -0.02251 36 O 0.01956 0.00648 -0.02160 37 O 0.02165 0.01021 -0.02617 38 O -0.02458 -0.00520 0.03679 39 O -0.00567 0.02547 0.01882 40 O 0.02249 -0.03530 -0.02573 41 O -0.01376 -0.03792 0.01029 42 O -0.01814 -0.01025 0.01404 43 O 0.03883 -0.06303 0.01256 44 O -0.00018 -0.00008 1.42853 45 O -0.00017 -0.00213 1.40421 46 O 0.00034 -0.00478 1.40324 47 Ru 0.00051 -0.00373 1.63075 48 Ru 0.00046 0.01912 -2.40586 49 Ru -0.00022 0.13348 0.07791 50 Ru -0.00611 0.04543 -0.23397 51 Ru -0.00089 0.00789 -0.01601 52 Ru -0.01787 -0.01467 0.01647 53 Ru -0.01076 0.01475 0.00738 54 Ru 0.05362 0.02903 0.00393 55 Ru 0.00050 0.00178 1.65397 56 Ru 0.00018 0.00563 -2.34096 57 Ru -0.00106 -0.10398 0.22538 58 Ru -0.00451 -0.02935 -0.24195 59 Ru -0.00397 0.01296 -0.04038 60 Ru -0.00317 -0.00800 -0.00065 61 Ru -0.00493 -0.01354 0.02406 62 Ru 0.00029 0.00078 1.64985 63 Ru 0.00032 -0.02124 -2.36676 64 Ru -0.00221 0.04082 0.21603 65 Ru -0.00308 -0.04012 -0.28981 66 Ru -0.01032 0.01350 -0.03415 67 Ru -0.01167 0.02526 -0.02332 68 Ru 0.01306 -0.01796 0.00145 69 O -0.03851 -0.00217 0.00427 70 O -0.01822 0.01715 -0.00296 71 O -0.00500 -0.01049 0.03850 72 Ti -0.01651 0.00929 -0.01921 73 Ti 0.02542 -0.02017 -0.01657 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.198068 0.034537 20.158983 ( 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 -0.008816 -0.028298 23.389432 ( 0.0000, 0.0000, 0.0000) 9 O 3.197913 -0.002969 22.763568 ( 0.0000, 0.0000, 0.0000) 10 O 1.245381 1.562011 21.448835 ( 0.0000, 0.0000, 0.0000) 11 O 5.155342 1.561953 21.438365 ( 0.0000, 0.0000, 0.0000) 12 O -0.015414 -0.025807 25.708584 ( 0.0000, 0.0000, 0.0000) 13 O 4.408903 1.547908 24.682085 ( 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 3.197806 3.085945 20.174867 ( 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 -0.014113 3.059029 23.395612 ( 0.0000, 0.0000, 0.0000) 23 O 3.197754 3.145543 22.748799 ( 0.0000, 0.0000, 0.0000) 24 O 1.242108 4.674541 21.429904 ( 0.0000, 0.0000, 0.0000) 25 O 5.153613 4.674150 21.427156 ( 0.0000, 0.0000, 0.0000) 26 O -0.009096 3.068286 25.979652 ( 0.0000, 0.0000, 0.0000) 27 O 4.446461 4.733304 24.712582 ( 0.0000, 0.0000, 0.0000) 28 O 1.927675 4.728735 24.689670 ( 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 3.197915 6.224033 20.160893 ( 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 -0.011037 6.340117 23.371498 ( 0.0000, 0.0000, 0.0000) 38 O 3.203422 6.234347 22.601695 ( 0.0000, 0.0000, 0.0000) 39 O 1.254239 7.789417 21.395843 ( 0.0000, 0.0000, 0.0000) 40 O 5.142196 7.793148 21.394802 ( 0.0000, 0.0000, 0.0000) 41 O -0.000414 6.229492 25.989654 ( 0.0000, 0.0000, 0.0000) 42 O 4.394433 7.680158 24.777819 ( 0.0000, 0.0000, 0.0000) 43 O 1.981815 7.686981 24.767141 ( 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 0.001854 0.007823 21.441554 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200848 1.547039 21.477703 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.186501 -0.061344 24.916329 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.014004 1.563446 24.669414 ( 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 0.000834 3.112886 21.461522 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198593 4.631622 21.389955 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.185674 3.088501 24.829996 ( 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 -0.000707 6.239385 21.447341 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199066 7.838256 21.391501 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.009514 7.713872 24.733184 ( 0.0000, 0.0000, 0.0000) 69 O 3.180577 3.186681 26.523071 ( 0.0000, 0.0000, 0.0000) 70 O 3.188164 0.054708 26.605732 ( 0.0000, 0.0000, 0.0000) 71 O 1.963100 1.543738 24.676410 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192182 6.135908 24.410557 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.007932 4.617214 25.067375 ( 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 13:31:08 -4.04 +inf -534.863793 3 1 iter: 2 13:32:07 -4.58 -3.75 -534.865481 3 1 iter: 3 13:33:07 -4.86 -2.98 -534.866894 3 1 iter: 4 13:34:07 -5.46 -3.32 -534.862636 3 1 iter: 5 13:35:07 -6.17 -3.96 -534.860745 3 1 iter: 6 13:36:06 -6.27 -4.26 -534.860304 2 1 iter: 7 13:37:06 -6.42 -4.31 -534.860275 2 1 iter: 8 13:38:06 -6.81 -4.26 -534.860789 2 1 iter: 9 13:39:05 -6.98 -4.53 -534.860660 2 1 iter: 10 13:40:06 -7.18 -4.49 -534.860625 2 1 iter: 11 13:41:06 -7.07 -4.40 -534.860739 2 1 iter: 12 13:42:05 -7.31 -4.85 -534.860790 2 1 iter: 13 13:43:05 -7.80 -4.87 -534.860670 2 1 Converged after 13 iterations. Dipole moment: (-55.389436, -46.944070, -0.317779) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.026536 Potential: -579.617591 External: +0.000000 XC: -392.849141 Entropy (-ST): -1.620164 Local: +24.389608 -------------------------- Free energy: -535.670752 Extrapolated: -534.860670 Dipole-layer corrected work functions: 5.684648, 6.648762 eV Fermi level: -6.16671 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26637 0.48693 0 337 -6.25139 0.46660 0 338 -6.15038 0.30618 0 339 -6.09719 0.22192 1 336 -6.25941 0.47766 1 337 -6.17611 0.34899 1 338 -6.14951 0.30475 1 339 -6.10727 0.23709 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=338, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00012 -0.00280 -0.31002 1 O 0.00002 -0.02196 0.53887 2 O -0.45345 -0.00021 -0.65961 3 O 0.45319 -0.00024 -0.65956 4 O -0.00454 0.02045 -0.04075 5 O 0.01369 0.09809 0.38564 6 O 0.01632 0.01722 -0.07807 7 O -0.01691 0.01769 -0.07608 8 O 0.01981 -0.01140 -0.02051 9 O 0.00091 0.00533 -0.01911 10 O -0.02500 0.00954 -0.00373 11 O 0.01029 -0.00421 0.00876 12 O 0.00995 -0.01210 -0.02572 13 O 0.00158 -0.01460 -0.01694 14 O 0.00024 -0.00687 -0.36982 15 O 0.00035 0.01114 0.50856 16 O -0.44973 0.00159 -0.66466 17 O 0.44937 0.00195 -0.66485 18 O -0.00127 -0.00848 -0.01740 19 O 0.01523 -0.01299 0.58279 20 O -0.02718 -0.01326 -0.02294 21 O 0.02797 -0.01393 -0.02038 22 O 0.01832 0.00032 -0.00621 23 O 0.00160 -0.00435 -0.01797 24 O -0.00048 0.01535 0.00675 25 O -0.00903 0.00756 -0.00538 26 O 0.00553 0.00648 0.00227 27 O 0.00395 -0.02374 0.01913 28 O -0.00037 0.00372 -0.00627 29 O 0.00072 0.02290 -0.36322 30 O 0.00075 -0.00458 0.41162 31 O -0.45524 -0.00018 -0.66324 32 O 0.45479 -0.00055 -0.66315 33 O 0.00154 0.00176 -0.01614 34 O 0.00479 0.02388 0.49475 35 O -0.01813 0.00576 -0.02395 36 O 0.01894 0.00650 -0.02236 37 O 0.01430 0.00960 -0.02277 38 O -0.01888 -0.00037 0.01895 39 O -0.00213 0.02058 0.01111 40 O 0.00919 -0.02040 -0.01910 41 O -0.01242 -0.03455 -0.00133 42 O 0.00156 -0.00007 0.01457 43 O 0.02076 -0.04938 0.02122 44 O -0.00015 -0.00038 1.42902 45 O -0.00016 -0.00205 1.40486 46 O 0.00030 -0.00464 1.40376 47 Ru 0.00046 -0.00389 1.63004 48 Ru 0.00043 0.01893 -2.40802 49 Ru -0.00000 0.13362 0.06792 50 Ru -0.00584 0.04386 -0.23838 51 Ru -0.00629 0.00209 -0.01190 52 Ru -0.01152 0.00505 0.00394 53 Ru -0.00093 -0.01718 0.00607 54 Ru 0.02903 0.01058 0.00398 55 Ru 0.00047 0.00174 1.65333 56 Ru 0.00018 0.00592 -2.34320 57 Ru -0.00081 -0.10437 0.21423 58 Ru -0.00364 -0.02831 -0.24700 59 Ru -0.00483 0.01176 -0.02340 60 Ru -0.00429 -0.01245 -0.00179 61 Ru 0.00053 0.00341 0.01213 62 Ru 0.00024 0.00101 1.64926 63 Ru 0.00032 -0.02125 -2.36932 64 Ru -0.00247 0.04100 0.20728 65 Ru -0.00231 -0.03981 -0.29485 66 Ru -0.00201 0.00823 -0.01703 67 Ru -0.00314 0.01504 -0.02297 68 Ru 0.00509 -0.01970 0.00130 69 O -0.02823 0.00502 0.02156 70 O -0.01387 0.01496 0.00191 71 O -0.00333 -0.00424 0.02779 72 Ti -0.00174 -0.00268 -0.01981 73 Ti 0.00945 -0.01363 -0.01756 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru Ru O Ru ORu 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 3.197782 0.035388 20.156553 ( 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 -0.007022 -0.029179 23.387568 ( 0.0000, 0.0000, 0.0000) 9 O 3.198406 -0.002794 22.764045 ( 0.0000, 0.0000, 0.0000) 10 O 1.243428 1.562977 21.447039 ( 0.0000, 0.0000, 0.0000) 11 O 5.156019 1.561909 21.437831 ( 0.0000, 0.0000, 0.0000) 12 O -0.013092 -0.025370 25.706682 ( 0.0000, 0.0000, 0.0000) 13 O 4.409622 1.547534 24.681068 ( 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 3.197847 3.085124 20.174114 ( 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 -0.013292 3.060519 23.393709 ( 0.0000, 0.0000, 0.0000) 23 O 3.198701 3.144652 22.746250 ( 0.0000, 0.0000, 0.0000) 24 O 1.241762 4.675250 21.429684 ( 0.0000, 0.0000, 0.0000) 25 O 5.152866 4.675040 21.426208 ( 0.0000, 0.0000, 0.0000) 26 O -0.007013 3.067658 25.977228 ( 0.0000, 0.0000, 0.0000) 27 O 4.446785 4.731052 24.711616 ( 0.0000, 0.0000, 0.0000) 28 O 1.929278 4.729201 24.690224 ( 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 3.197557 6.224384 20.159694 ( 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 -0.009595 6.340032 23.370696 ( 0.0000, 0.0000, 0.0000) 38 O 3.202143 6.234645 22.601477 ( 0.0000, 0.0000, 0.0000) 39 O 1.253799 7.789976 21.395242 ( 0.0000, 0.0000, 0.0000) 40 O 5.142324 7.792064 21.393670 ( 0.0000, 0.0000, 0.0000) 41 O -0.002331 6.226981 25.988937 ( 0.0000, 0.0000, 0.0000) 42 O 4.394256 7.680655 24.777391 ( 0.0000, 0.0000, 0.0000) 43 O 1.984374 7.683170 24.769063 ( 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 0.001424 0.007776 21.439963 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199899 1.546367 21.478294 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.187621 -0.061023 24.915103 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011448 1.564464 24.667761 ( 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 0.000257 3.113926 21.458426 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198110 4.631562 21.389462 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187150 3.087656 24.831426 ( 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 -0.001245 6.239894 21.445839 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198311 7.838825 21.390360 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.008413 7.712953 24.733108 ( 0.0000, 0.0000, 0.0000) 69 O 3.175286 3.184788 26.524132 ( 0.0000, 0.0000, 0.0000) 70 O 3.185046 0.057027 26.604585 ( 0.0000, 0.0000, 0.0000) 71 O 1.964350 1.544600 24.676319 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192723 6.136300 24.409846 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006175 4.616310 25.063936 ( 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 13:45:15 -3.20 +inf -534.882907 3 1 iter: 2 13:46:15 -3.28 -3.06 -535.863856 3 1 iter: 3 13:47:14 -3.53 -2.06 -534.867826 3 1 iter: 4 13:48:14 -4.33 -3.55 -534.866314 3 1 iter: 5 13:49:14 -5.00 -3.41 -534.863862 3 1 iter: 6 13:50:13 -5.43 -3.78 -534.860582 3 1 iter: 7 13:51:13 -5.64 -3.78 -534.860158 2 1 iter: 8 13:52:12 -5.85 -3.86 -534.861983 2 1 iter: 9 13:53:12 -5.82 -4.07 -534.862838 2 1 iter: 10 13:54:11 -6.36 -3.91 -534.861513 2 1 iter: 11 13:55:11 -6.49 -3.91 -534.860934 2 1 iter: 12 13:56:10 -6.31 -4.12 -534.862328 2 1 iter: 13 13:57:09 -6.33 -4.22 -534.861841 2 1 iter: 14 13:58:09 -6.70 -4.37 -534.861597 1 1 iter: 15 13:59:08 -7.15 -4.56 -534.861816 2 1 iter: 16 14:00:08 -7.41 -4.51 -534.861755 2 1 Converged after 16 iterations. Dipole moment: (-55.923414, -47.130292, -0.318230) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.204907 Potential: -579.760321 External: +0.000000 XC: -392.881773 Entropy (-ST): -1.620038 Local: +24.385451 -------------------------- Free energy: -535.671774 Extrapolated: -534.861755 Dipole-layer corrected work functions: 5.684464, 6.649948 eV Fermi level: -6.16721 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26722 0.48739 0 337 -6.25181 0.46649 0 338 -6.15018 0.30502 0 339 -6.09809 0.22252 1 336 -6.25985 0.47757 1 337 -6.17670 0.34915 1 338 -6.15025 0.30514 1 339 -6.10735 0.23645 Gap: 0.026 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 0.00007 -0.00257 -0.30817 1 O -0.00006 -0.02219 0.53794 2 O -0.45303 -0.00020 -0.65950 3 O 0.45291 -0.00020 -0.65944 4 O -0.00359 0.00202 -0.00622 5 O 0.01133 0.09694 0.37301 6 O 0.01857 0.01850 -0.08068 7 O -0.01897 0.01911 -0.07943 8 O 0.01315 -0.00260 -0.01003 9 O -0.00532 0.00349 -0.01621 10 O -0.01311 0.00219 -0.00823 11 O -0.01380 -0.00337 0.00765 12 O 0.00113 -0.02614 -0.02238 13 O 0.02128 -0.00177 -0.00927 14 O 0.00014 -0.00643 -0.36835 15 O 0.00014 0.01117 0.50814 16 O -0.44945 0.00156 -0.66448 17 O 0.44917 0.00188 -0.66465 18 O -0.00358 0.00124 0.00599 19 O 0.01256 -0.00693 0.56591 20 O -0.02697 -0.01353 -0.02221 21 O 0.02732 -0.01453 -0.02029 22 O 0.02253 -0.00186 -0.00450 23 O -0.00662 -0.00369 -0.00322 24 O 0.00643 0.00917 -0.00394 25 O -0.01020 0.00491 -0.00984 26 O -0.00443 0.02100 0.01960 27 O 0.00784 -0.02600 0.02213 28 O 0.00311 -0.00959 -0.01541 29 O 0.00065 0.02320 -0.36173 30 O 0.00052 -0.00533 0.41041 31 O -0.45489 -0.00015 -0.66317 32 O 0.45456 -0.00044 -0.66305 33 O 0.00095 -0.00147 0.01030 34 O 0.00390 0.02381 0.48455 35 O -0.01689 0.00548 -0.02523 36 O 0.01718 0.00616 -0.02446 37 O 0.00436 0.00697 -0.01647 38 O -0.01280 0.00492 -0.00728 39 O 0.00688 0.01743 0.00402 40 O -0.01331 0.00535 -0.01299 41 O 0.00374 -0.02193 -0.02241 42 O 0.04165 0.00616 0.01515 43 O -0.02523 -0.01396 0.01401 44 O -0.00015 -0.00037 1.43037 45 O -0.00004 -0.00194 1.40566 46 O 0.00017 -0.00504 1.40469 47 Ru 0.00034 -0.00391 1.62954 48 Ru 0.00027 0.01956 -2.40884 49 Ru 0.00060 0.13623 0.05031 50 Ru -0.00503 0.04082 -0.24539 51 Ru -0.00775 -0.00287 0.00932 52 Ru -0.00443 0.00467 -0.01641 53 Ru -0.00413 -0.04167 0.02181 54 Ru 0.00244 -0.02932 -0.01058 55 Ru 0.00038 0.00164 1.65301 56 Ru 0.00012 0.00568 -2.34353 57 Ru 0.00006 -0.10702 0.21234 58 Ru -0.00252 -0.02669 -0.25433 59 Ru -0.00850 0.00155 0.01991 60 Ru -0.00697 -0.00293 -0.00054 61 Ru -0.00457 0.02802 0.00122 62 Ru 0.00016 0.00115 1.64920 63 Ru 0.00027 -0.02123 -2.37042 64 Ru -0.00153 0.04362 0.19918 65 Ru -0.00129 -0.03958 -0.30052 66 Ru 0.00770 0.00660 0.00509 67 Ru 0.00648 0.01360 -0.01477 68 Ru 0.00381 -0.01385 -0.00019 69 O 0.01515 0.02226 0.02093 70 O -0.00111 0.00839 -0.00553 71 O -0.00529 -0.00842 0.00199 72 Ti 0.01510 -0.02311 -0.01809 73 Ti -0.00967 -0.01226 -0.00669 Writing to Ti-BC2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.219 4.219 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 514.053 514.053 1.0% | Hamiltonian: 20.785 0.005 0.0% | Atomic: 2.629 0.030 0.0% | XC Correction: 2.599 2.599 0.0% | Calculate atomic Hamiltonians: 0.334 0.334 0.0% | Communicate: 8.597 8.597 0.0% | Hartree integrate/restrict: 0.211 0.211 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.538 1.989 0.0% | Communicate bwd 0: 0.633 0.633 0.0% | Communicate bwd 1: 0.755 0.755 0.0% | Communicate fwd 0: 0.575 0.575 0.0% | Communicate fwd 1: 0.788 0.788 0.0% | fft: 0.366 0.366 0.0% | fft2: 0.433 0.433 0.0% | XC 3D grid: 3.451 3.451 0.0% | vbar: 0.020 0.020 0.0% | LCAO initialization: 50.324 4.511 0.0% | LCAO eigensolver: 22.617 0.018 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.881 6.881 0.0% | Orbital Layouts: 15.641 15.641 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.077 0.077 0.0% | LCAO to grid: 19.414 19.414 0.0% | Set positions (LCAO WFS): 3.782 3.036 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.387 0.387 0.0% | mktci: 0.353 0.353 0.0% | Redistribute: 0.049 0.049 0.0% | SCF-cycle: 48473.401 2.511 0.0% | Davidson: 47690.591 8598.076 17.0% |------| Apply hamiltonian: 1304.868 1304.868 2.6% || Subspace diag: 6889.608 0.506 0.0% | calc_h_matrix: 2726.467 1813.753 3.6% || Apply hamiltonian: 912.714 912.714 1.8% || diagonalize: 538.037 538.037 1.1% | rotate_psi: 3624.598 3624.598 7.2% |--| calc. matrices: 19660.273 13971.800 27.6% |----------| Apply hamiltonian: 5688.473 5688.473 11.2% |---| diagonalize: 4145.917 4145.917 8.2% |--| rotate_psi: 7091.850 7091.850 14.0% |-----| Density: 101.202 0.048 0.0% | Atomic density matrices: 12.817 12.817 0.0% | Mix: 4.224 4.224 0.0% | Multipole moments: 0.911 0.911 0.0% | Pseudo density: 83.202 83.185 0.2% | Symmetrize density: 0.017 0.017 0.0% | Hamiltonian: 484.345 0.117 0.0% | Atomic: 61.980 0.747 0.0% | XC Correction: 61.233 61.233 0.1% | Calculate atomic Hamiltonians: 7.440 7.440 0.0% | Communicate: 202.724 202.724 0.4% | Hartree integrate/restrict: 4.532 4.532 0.0% | Poisson: 128.341 46.663 0.1% | Communicate bwd 0: 14.683 14.683 0.0% | Communicate bwd 1: 16.877 16.877 0.0% | Communicate fwd 0: 13.449 13.449 0.0% | Communicate fwd 1: 17.716 17.716 0.0% | fft: 8.795 8.795 0.0% | fft2: 10.159 10.159 0.0% | XC 3D grid: 78.739 78.739 0.2% | vbar: 0.473 0.473 0.0% | Orthonormalize: 194.752 0.043 0.0% | calc_s_matrix: 33.526 33.526 0.1% | inverse-cholesky: 89.324 89.324 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 71.855 71.855 0.1% | Set symmetry: 0.002 0.002 0.0% | Other: 1581.118 1581.118 3.1% || ------------------------------------------------------------------- Total: 50643.952 100.0% Memory usage: 502.66 MiB Date: Thu Nov 25 14:00:24 2021