___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node488.cluster Date: Sat Dec 18 15:03:36 2021 Arch: x86_64 Pid: 17285 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: -2858130.934382 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.83 MiB Calculator: 224.52 MiB Density: 6.12 MiB Arrays: 1.56 MiB Localized functions: 3.97 MiB Mixer: 0.59 MiB Hamiltonian: 1.28 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 217.12 MiB Arrays psit_nG: 142.73 MiB Eigensolver: 73.33 MiB Projections: 0.50 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1333 Number of bands in calculation: 406 Bands to converge: occupied states only Number of valence electrons: 670 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 406 bands from LCAO basis set 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 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197557 6.224384 20.159694 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.009595 6.340032 23.370696 ( 0.0000, 0.0000, 0.0000) 37 O 3.202143 6.234645 22.601477 ( 0.0000, 0.0000, 0.0000) 38 O 1.253799 7.789976 21.395242 ( 0.0000, 0.0000, 0.0000) 39 O 5.142324 7.792064 21.393670 ( 0.0000, 0.0000, 0.0000) 40 O -0.002331 6.226981 25.988937 ( 0.0000, 0.0000, 0.0000) 41 O 4.394256 7.680655 24.777391 ( 0.0000, 0.0000, 0.0000) 42 O 1.984374 7.683170 24.769063 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001424 0.007776 21.439963 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199899 1.546367 21.478294 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187621 -0.061023 24.915103 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011448 1.564464 24.667761 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000257 3.113926 21.458426 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198110 4.631562 21.389462 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187150 3.087656 24.831426 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001245 6.239894 21.445839 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198311 7.838825 21.390360 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008413 7.712953 24.733108 ( 0.0000, 0.0000, 0.0000) 68 O 3.175286 3.184788 26.524132 ( 0.0000, 0.0000, 0.0000) 69 O 3.185046 0.057027 26.604585 ( 0.0000, 0.0000, 0.0000) 70 O 1.964350 1.544600 24.676319 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192723 6.136300 24.409846 ( 0.0000, 0.0000, 0.0000) 72 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 15:05:28 +0.44 +inf -667.894280 3 1 iter: 2 15:06:22 +1.88 -1.03 -1988.512484 37 1 iter: 3 15:07:17 +0.17 -0.62 -576.658499 38 1 iter: 4 15:08:11 +1.10 -1.10 -642.693294 35 1 iter: 5 15:09:05 +1.14 -1.08 -632.188166 35 1 iter: 6 15:09:59 +0.52 -1.16 -575.056123 38 1 iter: 7 15:10:53 -0.24 -1.28 -540.539708 35 1 iter: 8 15:11:47 -0.90 -1.39 -548.409656 33 1 iter: 9 15:12:41 -0.45 -1.31 -540.604113 36 1 iter: 10 15:13:35 -0.88 -1.38 -531.030524 3 1 iter: 11 15:14:30 -1.08 -1.47 -527.584702 3 1 iter: 12 15:15:24 -1.32 -1.54 -527.927378 3 1 iter: 13 15:16:18 -1.66 -1.56 -527.401067 4 1 iter: 14 15:17:12 -1.67 -1.59 -535.781202 2 1 iter: 15 15:18:07 -1.70 -1.48 -527.513133 3 1 iter: 16 15:19:01 -1.75 -1.73 -534.592167 33 1 iter: 17 15:19:55 -2.13 -1.55 -531.460973 3 1 iter: 18 15:20:49 -2.43 -1.64 -528.850153 3 1 iter: 19 15:21:43 -2.43 -1.76 -527.442465 3 1 iter: 20 15:22:37 -2.44 -1.90 -525.994484 3 1 iter: 21 15:23:31 -2.42 -2.26 -527.032041 4 1 iter: 22 15:24:25 -2.91 -2.05 -525.971520 2 1 iter: 23 15:25:19 -3.25 -2.37 -525.868048 4 1 iter: 24 15:26:13 -3.38 -2.50 -525.843149 3 1 iter: 25 15:27:07 -3.51 -2.58 -525.855910 3 1 iter: 26 15:28:01 -3.92 -2.50 -525.834814 3 1 iter: 27 15:28:55 -3.62 -2.64 -525.862969 3 1 iter: 28 15:29:49 -3.64 -2.64 -525.819806 3 1 iter: 29 15:30:43 -3.87 -2.84 -525.806434 3 1 iter: 30 15:31:37 -4.11 -2.92 -525.807066 3 1 iter: 31 15:32:31 -4.08 -3.02 -525.812056 2 1 iter: 32 15:33:25 -4.02 -3.08 -525.802504 2 1 iter: 33 15:34:19 -4.66 -2.96 -525.799413 3 1 iter: 34 15:35:13 -5.09 -3.39 -525.801691 2 1 iter: 35 15:36:07 -5.39 -3.44 -525.798595 3 1 iter: 36 15:37:01 -5.26 -3.50 -525.801622 3 1 iter: 37 15:37:55 -5.50 -3.59 -525.800799 3 1 iter: 38 15:38:49 -5.66 -3.72 -525.799872 2 1 iter: 39 15:39:43 -5.81 -3.82 -525.799974 2 1 iter: 40 15:40:37 -5.82 -3.92 -525.801160 2 1 iter: 41 15:41:31 -6.03 -3.88 -525.799046 2 1 iter: 42 15:42:25 -6.27 -4.07 -525.799650 2 1 iter: 43 15:43:19 -6.56 -4.15 -525.799314 2 1 iter: 44 15:44:13 -6.49 -4.10 -525.799482 2 1 iter: 45 15:45:07 -6.46 -4.34 -525.798880 2 1 iter: 46 15:46:01 -6.77 -4.31 -525.799275 2 1 iter: 47 15:46:55 -7.28 -4.53 -525.798896 2 1 iter: 48 15:47:49 -7.56 -4.54 -525.798990 2 1 Converged after 48 iterations. Dipole moment: (-56.009595, -47.080011, -0.263402) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +400.068439 Potential: -563.550316 External: +0.000000 XC: -385.060539 Entropy (-ST): -1.632390 Local: +23.559621 -------------------------- Free energy: -526.615185 Extrapolated: -525.798990 Dipole-layer corrected work functions: 5.684189, 6.483327 eV Fermi level: -6.08376 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.18087 0.48356 0 334 -6.15226 0.44324 0 335 -6.07532 0.31927 0 336 -6.01916 0.22926 1 333 -6.17373 0.47392 1 334 -6.09056 0.34467 1 335 -6.06746 0.30622 1 336 -6.01739 0.22662 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00113 -0.00143 -0.30726 1 O -0.00575 -0.02516 0.53009 2 O -0.45319 -0.00195 -0.65365 3 O 0.45276 0.00006 -0.65392 4 O 0.02291 0.00304 -0.01336 5 O 0.00415 0.09283 0.42401 6 O 0.02115 0.01875 -0.07931 7 O -0.01572 0.01666 -0.06973 8 O 0.02340 0.00918 -0.03673 9 O -0.02525 -0.02784 -0.05721 10 O -0.03207 0.01899 -0.00005 11 O 0.02789 0.02024 0.03442 12 O -0.06426 -0.02596 0.00085 13 O 0.45997 -0.54773 -0.62124 14 O -0.00221 -0.00098 -0.36601 15 O 0.00022 0.00613 0.49311 16 O -0.44822 0.00250 -0.65778 17 O 0.45077 0.00240 -0.65742 18 O 0.00268 0.02667 0.07221 19 O 0.01059 0.00182 0.56485 20 O -0.04085 -0.01435 -0.01703 21 O 0.03350 -0.01210 -0.02016 22 O 0.25937 0.47648 0.31487 23 O -0.05168 0.10384 -0.04597 24 O 0.02438 0.02224 0.07741 25 O -0.00948 -0.00027 -0.00189 26 O 0.26677 0.75860 -0.00051 27 O -0.27005 0.03279 0.24226 28 O -0.00184 0.01461 -0.35819 29 O 0.00295 -0.00850 0.39578 30 O -0.45203 0.00024 -0.65749 31 O 0.45573 -0.00008 -0.65764 32 O -0.00644 -0.00051 -0.02065 33 O 0.00902 0.01756 0.48048 34 O -0.02123 0.00582 -0.02137 35 O 0.01336 0.00075 -0.02755 36 O 0.40225 -0.55930 0.35363 37 O -0.13803 -0.11929 0.90836 38 O -0.03069 0.01974 0.01483 39 O 0.02285 -0.02494 0.02406 40 O 0.65793 -0.97147 -0.09041 41 O -0.24326 -0.86490 -0.10701 42 O 0.03668 -0.64005 0.03182 43 O -0.00165 0.00170 1.43543 44 O 0.00200 -0.00134 1.41122 45 O 0.00299 -0.00608 1.41219 46 Ru 0.00060 -0.00651 1.63614 47 Ru 0.00504 0.02280 -2.40571 48 Ru 0.01309 0.14000 0.05494 49 Ru 0.00098 0.04783 -0.25131 50 Ru -0.01585 -0.01967 0.00544 51 Ru -0.05711 -0.01891 0.01922 52 Ru -0.01017 0.41599 -0.23760 53 Ru -0.11419 -0.50420 -0.07346 54 Ru -0.00032 0.00546 1.65839 55 Ru -0.00882 0.00137 -2.34906 56 Ru 0.00045 -0.10262 0.19714 57 Ru 0.00663 -0.01895 -0.25257 58 Ru -0.02010 -0.03977 -0.22350 59 Ru 0.03021 -0.20134 -0.11770 60 Ru -0.24372 -0.01487 0.62150 61 Ru -0.00121 -0.00062 1.65472 62 Ru -0.00490 -0.01824 -2.37261 63 Ru 0.00274 0.05310 0.20688 64 Ru 0.00875 -0.05249 -0.29955 65 Ru -0.04553 0.03504 -0.36745 66 Ru -0.03763 0.14233 -0.09037 67 Ru 0.02031 0.67009 -0.18091 68 O -0.54452 0.74932 -0.15328 69 O -0.04572 -0.07618 0.17074 70 O 0.02417 -0.06128 0.03573 71 Ti 0.85770 1.41222 -0.36891 72 Ti -1.14477 -0.27478 -0.28124 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 3.198109 0.035431 20.156362 ( 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 -0.006688 -0.029048 23.387043 ( 0.0000, 0.0000, 0.0000) 9 O 3.198045 -0.003192 22.763227 ( 0.0000, 0.0000, 0.0000) 10 O 1.242970 1.563248 21.447038 ( 0.0000, 0.0000, 0.0000) 11 O 5.156417 1.562198 21.438323 ( 0.0000, 0.0000, 0.0000) 12 O -0.014010 -0.025740 25.706694 ( 0.0000, 0.0000, 0.0000) 13 O 4.416193 1.539709 24.672193 ( 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 3.197885 3.085505 20.175145 ( 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 -0.009586 3.067326 23.398207 ( 0.0000, 0.0000, 0.0000) 23 O 3.197963 3.146135 22.745593 ( 0.0000, 0.0000, 0.0000) 24 O 1.242110 4.675568 21.430790 ( 0.0000, 0.0000, 0.0000) 25 O 5.152731 4.675036 21.426181 ( 0.0000, 0.0000, 0.0000) 26 O -0.003202 3.078495 25.977221 ( 0.0000, 0.0000, 0.0000) 27 O 4.442927 4.731520 24.715076 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197465 6.224377 20.159399 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003848 6.332042 23.375748 ( 0.0000, 0.0000, 0.0000) 37 O 3.200171 6.232941 22.614454 ( 0.0000, 0.0000, 0.0000) 38 O 1.253361 7.790258 21.395454 ( 0.0000, 0.0000, 0.0000) 39 O 5.142651 7.791707 21.394014 ( 0.0000, 0.0000, 0.0000) 40 O 0.007068 6.213103 25.987646 ( 0.0000, 0.0000, 0.0000) 41 O 4.390781 7.668299 24.775862 ( 0.0000, 0.0000, 0.0000) 42 O 1.984898 7.674027 24.769518 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001198 0.007495 21.440041 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199084 1.546097 21.478569 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187476 -0.055081 24.911708 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.013079 1.557261 24.666712 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000030 3.113358 21.455234 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198541 4.628686 21.387780 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.183669 3.087444 24.840304 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001895 6.240395 21.440590 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197774 7.840858 21.389069 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.008123 7.722526 24.730523 ( 0.0000, 0.0000, 0.0000) 68 O 3.167507 3.195493 26.521942 ( 0.0000, 0.0000, 0.0000) 69 O 3.184393 0.055939 26.607024 ( 0.0000, 0.0000, 0.0000) 70 O 1.964695 1.543724 24.676830 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.204976 6.156474 24.404576 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.022529 4.612385 25.059918 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:49:58 -2.04 +inf -526.547966 4 1 iter: 2 15:50:52 -1.76 -2.25 -568.530408 27 1 iter: 3 15:51:47 -2.01 -1.35 -526.034494 4 1 iter: 4 15:52:41 -2.89 -2.77 -525.989576 3 1 iter: 5 15:53:35 -3.40 -2.95 -525.980103 3 1 iter: 6 15:54:30 -3.74 -3.05 -525.961495 3 1 iter: 7 15:55:24 -3.97 -3.10 -525.960948 3 1 iter: 8 15:56:18 -4.16 -3.32 -525.969053 3 1 iter: 9 15:57:13 -4.66 -3.22 -525.960415 3 1 iter: 10 15:58:07 -4.73 -3.13 -525.961562 3 1 iter: 11 15:59:01 -4.65 -3.55 -525.963953 2 1 iter: 12 15:59:55 -4.88 -3.45 -525.957699 3 1 iter: 13 16:00:49 -5.46 -3.76 -525.959245 3 1 iter: 14 16:01:43 -5.58 -3.74 -525.960312 2 1 iter: 15 16:02:37 -5.84 -3.74 -525.959510 2 1 iter: 16 16:03:31 -6.03 -4.03 -525.958801 2 1 iter: 17 16:04:25 -6.54 -4.14 -525.959519 2 1 iter: 18 16:05:20 -6.69 -4.15 -525.958662 2 1 iter: 19 16:06:14 -6.76 -4.33 -525.959225 2 1 iter: 20 16:07:08 -6.92 -4.21 -525.958910 2 1 iter: 21 16:08:02 -7.13 -4.52 -525.959174 2 1 iter: 22 16:08:56 -7.26 -4.63 -525.958721 2 1 iter: 23 16:09:50 -7.51 -4.45 -525.959138 2 1 Converged after 23 iterations. Dipole moment: (-56.574979, -47.297838, -0.267828) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +403.408202 Potential: -566.463026 External: +0.000000 XC: -385.643615 Entropy (-ST): -1.633103 Local: +23.555852 -------------------------- Free energy: -526.775689 Extrapolated: -525.959138 Dipole-layer corrected work functions: 5.683747, 6.496315 eV Fermi level: -6.09003 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.18699 0.48336 0 334 -6.15821 0.44275 0 335 -6.08096 0.31823 0 336 -6.02484 0.22838 1 333 -6.18017 0.47415 1 334 -6.09760 0.34594 1 335 -6.07377 0.30629 1 336 -6.02260 0.22502 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00125 -0.00007 -0.30586 1 O -0.00638 -0.02524 0.54073 2 O -0.45355 -0.00205 -0.66011 3 O 0.45316 -0.00020 -0.66035 4 O 0.01862 0.00040 -0.02438 5 O 0.00227 0.08987 0.43693 6 O 0.02421 0.01969 -0.07782 7 O -0.01894 0.01709 -0.06791 8 O 0.01721 -0.01209 -0.00300 9 O -0.02675 -0.04283 -0.01455 10 O -0.02567 0.01892 -0.00449 11 O 0.00481 0.02516 0.03644 12 O -0.06491 0.00740 0.00287 13 O 0.23471 -0.37862 -0.53165 14 O -0.00260 -0.00270 -0.36464 15 O -0.00002 0.00587 0.50662 16 O -0.44858 0.00290 -0.66442 17 O 0.45095 0.00271 -0.66391 18 O 0.00260 0.01169 0.04197 19 O 0.00800 -0.00080 0.55637 20 O -0.03892 -0.01402 -0.01656 21 O 0.03137 -0.01152 -0.02098 22 O 0.23648 0.38788 0.21020 23 O -0.04857 0.07800 -0.01946 24 O 0.01711 0.01865 0.03408 25 O -0.00859 0.00323 -0.02240 26 O 0.24092 0.40593 0.02674 27 O -0.36856 0.00044 0.23677 28 O -0.00216 0.01527 -0.35804 29 O 0.00371 -0.00874 0.40229 30 O -0.45216 0.00007 -0.66435 31 O 0.45619 -0.00038 -0.66437 32 O -0.00475 -0.00642 -0.00381 33 O 0.00573 0.02655 0.45574 34 O -0.01820 0.00562 -0.02214 35 O 0.00984 0.00039 -0.02798 36 O 0.36276 -0.47924 0.23515 37 O -0.11308 -0.11162 0.40002 38 O -0.02074 0.00533 0.00501 39 O -0.00044 -0.03536 0.02299 40 O 0.56436 -0.67363 -0.18217 41 O -0.07443 -0.53547 -0.09481 42 O -0.07470 -0.36372 0.04038 43 O -0.00177 0.00137 1.43043 44 O 0.00216 -0.00086 1.40546 45 O 0.00300 -0.00648 1.40635 46 Ru 0.00045 -0.00667 1.62688 47 Ru 0.00516 0.02374 -2.40652 48 Ru 0.01606 0.13752 0.04238 49 Ru 0.00263 0.04658 -0.25478 50 Ru -0.01145 -0.00396 -0.03590 51 Ru -0.04510 0.00489 0.02596 52 Ru -0.03107 0.27540 -0.09519 53 Ru -0.02916 -0.12519 -0.00633 54 Ru -0.00019 0.00578 1.65019 55 Ru -0.00918 -0.00019 -2.34763 56 Ru 0.00090 -0.09820 0.18725 57 Ru 0.00765 -0.02167 -0.26258 58 Ru -0.00127 0.00024 -0.09756 59 Ru 0.01256 -0.11548 -0.02409 60 Ru -0.08027 -0.13745 0.21825 61 Ru -0.00121 -0.00100 1.64681 62 Ru -0.00531 -0.01736 -2.37231 63 Ru 0.00035 0.05446 0.20810 64 Ru 0.01079 -0.05006 -0.30409 65 Ru -0.01317 -0.00222 -0.18198 66 Ru -0.03507 0.06059 -0.04001 67 Ru 0.11607 0.02752 -0.04766 68 O -0.53556 0.70765 0.18126 69 O -0.03578 -0.11156 -0.01291 70 O 0.01982 -0.04867 0.03520 71 Ti 0.75904 1.25543 -0.05667 72 Ti -1.02134 -0.12743 -0.37137 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti 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 3.198626 0.035456 20.155773 ( 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 -0.006199 -0.029257 23.386787 ( 0.0000, 0.0000, 0.0000) 9 O 3.197344 -0.004249 22.762618 ( 0.0000, 0.0000, 0.0000) 10 O 1.242256 1.563750 21.446943 ( 0.0000, 0.0000, 0.0000) 11 O 5.156666 1.562839 21.439279 ( 0.0000, 0.0000, 0.0000) 12 O -0.015728 -0.025719 25.706760 ( 0.0000, 0.0000, 0.0000) 13 O 4.423598 1.528782 24.657624 ( 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 3.197955 3.085894 20.176416 ( 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 -0.003195 3.078077 23.404330 ( 0.0000, 0.0000, 0.0000) 23 O 3.196658 3.148339 22.744938 ( 0.0000, 0.0000, 0.0000) 24 O 1.242602 4.676081 21.431921 ( 0.0000, 0.0000, 0.0000) 25 O 5.152498 4.675103 21.425695 ( 0.0000, 0.0000, 0.0000) 26 O 0.003323 3.091108 25.977787 ( 0.0000, 0.0000, 0.0000) 27 O 4.433669 4.731701 24.721384 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197330 6.224238 20.159210 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.005979 6.318913 23.382605 ( 0.0000, 0.0000, 0.0000) 37 O 3.197042 6.229941 22.627725 ( 0.0000, 0.0000, 0.0000) 38 O 1.252759 7.790475 21.395638 ( 0.0000, 0.0000, 0.0000) 39 O 5.142761 7.790824 21.394629 ( 0.0000, 0.0000, 0.0000) 40 O 0.022525 6.193678 25.983295 ( 0.0000, 0.0000, 0.0000) 41 O 4.387923 7.652373 24.773284 ( 0.0000, 0.0000, 0.0000) 42 O 1.983500 7.662933 24.770544 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000871 0.007307 21.439306 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197825 1.546102 21.479222 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186761 -0.047041 24.908438 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.014298 1.551956 24.666192 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000162 3.113155 21.451987 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198967 4.625174 21.386651 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.180684 3.084441 24.848205 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002414 6.240531 21.434792 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196830 7.842893 21.387744 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005547 7.726622 24.728561 ( 0.0000, 0.0000, 0.0000) 68 O 3.153257 3.214478 26.524996 ( 0.0000, 0.0000, 0.0000) 69 O 3.183392 0.053166 26.607644 ( 0.0000, 0.0000, 0.0000) 70 O 1.965243 1.542367 24.677766 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.225622 6.190590 24.401437 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.050262 4.608233 25.050542 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:11:59 -1.78 +inf -526.282917 4 1 iter: 2 16:12:53 -2.31 -2.60 -532.456804 4 1 iter: 3 16:13:48 -2.76 -1.67 -526.157575 3 1 iter: 4 16:14:42 -3.30 -2.76 -526.142642 3 1 iter: 5 16:15:36 -3.64 -2.94 -526.133123 3 1 iter: 6 16:16:30 -3.94 -2.98 -526.137752 3 1 iter: 7 16:17:24 -3.97 -2.99 -526.138807 3 1 iter: 8 16:18:19 -4.44 -3.16 -526.129845 2 1 iter: 9 16:19:13 -4.40 -3.25 -526.140184 3 1 iter: 10 16:20:07 -4.51 -3.24 -526.134816 3 1 iter: 11 16:21:01 -4.80 -3.46 -526.128197 3 1 iter: 12 16:21:55 -5.12 -3.57 -526.131168 3 1 iter: 13 16:22:49 -5.38 -3.54 -526.133723 2 1 iter: 14 16:23:43 -5.58 -3.56 -526.130413 1 1 iter: 15 16:24:37 -5.71 -3.85 -526.130926 2 1 iter: 16 16:25:31 -5.97 -3.94 -526.131959 2 1 iter: 17 16:26:25 -6.31 -3.92 -526.130273 2 1 iter: 18 16:27:19 -6.54 -4.05 -526.131112 2 1 iter: 19 16:28:13 -6.55 -3.98 -526.131747 2 1 iter: 20 16:29:07 -6.61 -3.99 -526.131416 2 1 iter: 21 16:30:01 -6.36 -4.14 -526.130625 2 1 iter: 22 16:30:55 -6.38 -4.23 -526.131747 2 1 iter: 23 16:31:49 -6.69 -4.20 -526.131052 2 1 iter: 24 16:32:43 -6.93 -4.39 -526.131258 2 1 iter: 25 16:33:37 -7.10 -4.35 -526.131092 2 1 iter: 26 16:34:31 -7.14 -4.65 -526.131368 2 1 iter: 27 16:35:25 -7.31 -4.51 -526.131005 2 1 iter: 28 16:36:19 -7.86 -4.69 -526.131193 2 1 Converged after 28 iterations. Dipole moment: (-57.617425, -47.495696, -0.274204) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +406.873568 Potential: -569.343986 External: +0.000000 XC: -386.397110 Entropy (-ST): -1.639021 Local: +23.555846 -------------------------- Free energy: -526.950704 Extrapolated: -526.131193 Dipole-layer corrected work functions: 5.683685, 6.515596 eV Fermi level: -6.09964 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19548 0.48186 0 334 -6.16602 0.44007 0 335 -6.08956 0.31655 0 336 -6.03412 0.22788 1 333 -6.18926 0.47344 1 334 -6.10800 0.34726 1 335 -6.08344 0.30639 1 336 -6.03075 0.22285 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00135 0.00114 -0.30553 1 O -0.00766 -0.02585 0.53975 2 O -0.45370 -0.00243 -0.65903 3 O 0.45351 -0.00072 -0.65923 4 O 0.01178 -0.00225 -0.01403 5 O -0.00068 0.08737 0.44290 6 O 0.02297 0.02131 -0.07429 7 O -0.01828 0.01773 -0.06460 8 O 0.01808 -0.04981 0.01093 9 O -0.03052 -0.05640 0.02262 10 O -0.02578 0.02023 -0.00337 11 O -0.00718 0.03179 0.04236 12 O -0.06059 -0.00018 -0.01537 13 O 0.00368 -0.18300 -0.39541 14 O -0.00322 -0.00345 -0.36243 15 O -0.00038 0.00536 0.51010 16 O -0.44906 0.00359 -0.66358 17 O 0.45114 0.00320 -0.66285 18 O 0.00113 -0.00199 0.01712 19 O 0.00469 -0.00353 0.54589 20 O -0.04052 -0.01340 -0.01383 21 O 0.03289 -0.01051 -0.02026 22 O 0.20061 0.26107 0.11039 23 O -0.04720 0.05121 0.02040 24 O 0.01143 0.00875 -0.01915 25 O -0.00347 0.00716 -0.04085 26 O 0.16736 0.08931 0.03277 27 O -0.50575 -0.00122 0.20338 28 O -0.00260 0.01516 -0.35693 29 O 0.00442 -0.00831 0.39839 30 O -0.45192 -0.00007 -0.66339 31 O 0.45640 -0.00065 -0.66340 32 O -0.00218 -0.01638 0.02270 33 O 0.00112 0.03587 0.42792 34 O -0.01838 0.00447 -0.02152 35 O 0.00952 -0.00045 -0.02707 36 O 0.27204 -0.35467 0.06429 37 O -0.10575 -0.07136 -0.11028 38 O -0.02296 -0.01267 -0.00522 39 O -0.00946 -0.04616 0.02393 40 O 0.51842 -0.39766 -0.19973 41 O 0.19845 -0.17618 -0.04359 42 O -0.19100 -0.06627 0.06435 43 O -0.00194 0.00128 1.43054 44 O 0.00256 -0.00099 1.40522 45 O 0.00288 -0.00664 1.40618 46 Ru 0.00011 -0.00691 1.62519 47 Ru 0.00519 0.02410 -2.40721 48 Ru 0.02105 0.13770 0.02646 49 Ru 0.00542 0.04665 -0.26122 50 Ru -0.01372 0.01228 -0.03819 51 Ru -0.03206 0.00625 0.01831 52 Ru -0.08398 0.14910 -0.09463 53 Ru 0.06924 0.14589 0.07573 54 Ru -0.00011 0.00598 1.64920 55 Ru -0.00947 -0.00106 -2.34533 56 Ru 0.00215 -0.09662 0.17771 57 Ru 0.00837 -0.02537 -0.27464 58 Ru 0.02078 0.03681 0.00832 59 Ru -0.01528 -0.00785 0.05630 60 Ru 0.06415 -0.29986 0.04863 61 Ru -0.00117 -0.00107 1.64612 62 Ru -0.00560 -0.01635 -2.37132 63 Ru -0.00232 0.05637 0.21147 64 Ru 0.01386 -0.04842 -0.31367 65 Ru 0.02268 -0.03660 -0.00886 66 Ru -0.02858 -0.02529 0.00464 67 Ru 0.23569 -0.42231 0.07278 68 O -0.49806 0.73872 0.19170 69 O -0.01484 -0.14870 -0.08877 70 O 0.02869 -0.04129 0.03673 71 Ti 0.59141 0.87133 0.33910 72 Ti -0.87746 0.00663 -0.42768 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti 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 3.199123 0.035447 20.155281 ( 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 -0.005604 -0.030071 23.386646 ( 0.0000, 0.0000, 0.0000) 9 O 3.196470 -0.005667 22.762427 ( 0.0000, 0.0000, 0.0000) 10 O 1.241412 1.564355 21.446859 ( 0.0000, 0.0000, 0.0000) 11 O 5.156807 1.563682 21.440481 ( 0.0000, 0.0000, 0.0000) 12 O -0.017652 -0.025887 25.706534 ( 0.0000, 0.0000, 0.0000) 13 O 4.428901 1.518928 24.642737 ( 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 3.198011 3.086153 20.177551 ( 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 0.003691 3.088681 23.410032 ( 0.0000, 0.0000, 0.0000) 23 O 3.195159 3.150516 22.744771 ( 0.0000, 0.0000, 0.0000) 24 O 1.243096 4.676524 21.432457 ( 0.0000, 0.0000, 0.0000) 25 O 5.152310 4.675238 21.424871 ( 0.0000, 0.0000, 0.0000) 26 O 0.009756 3.101330 25.978487 ( 0.0000, 0.0000, 0.0000) 27 O 4.420885 4.731952 24.728178 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197212 6.223926 20.159387 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.015997 6.305528 23.388031 ( 0.0000, 0.0000, 0.0000) 37 O 3.193475 6.227096 22.635880 ( 0.0000, 0.0000, 0.0000) 38 O 1.252003 7.790464 21.395706 ( 0.0000, 0.0000, 0.0000) 39 O 5.142791 7.789644 21.395362 ( 0.0000, 0.0000, 0.0000) 40 O 0.039923 6.174995 25.978146 ( 0.0000, 0.0000, 0.0000) 41 O 4.388698 7.639045 24.771098 ( 0.0000, 0.0000, 0.0000) 42 O 1.980213 7.654322 24.772108 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000446 0.007322 21.438500 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196550 1.546081 21.479842 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185113 -0.039469 24.904353 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.014287 1.549424 24.666787 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000004 3.113432 21.449679 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199044 4.622670 21.386455 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.179231 3.078561 24.855453 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002500 6.240206 21.430494 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195835 7.844027 21.386828 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000804 7.725383 24.727968 ( 0.0000, 0.0000, 0.0000) 68 O 3.137299 3.237121 26.528021 ( 0.0000, 0.0000, 0.0000) 69 O 3.182550 0.049413 26.607508 ( 0.0000, 0.0000, 0.0000) 70 O 1.966034 1.540886 24.678879 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.247076 6.224281 24.403592 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.080384 4.605290 25.038921 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:38:27 -1.78 +inf -526.349798 3 1 iter: 2 16:39:21 -2.47 -2.72 -528.849836 3 1 iter: 3 16:40:15 -3.02 -1.85 -526.305210 3 1 iter: 4 16:41:10 -3.46 -2.63 -526.263624 3 1 iter: 5 16:42:04 -3.81 -2.96 -526.276150 3 1 iter: 6 16:42:58 -3.89 -2.82 -526.260791 3 1 iter: 7 16:43:52 -3.99 -3.08 -526.272845 3 1 iter: 8 16:44:46 -4.57 -3.14 -526.259138 3 1 iter: 9 16:45:40 -4.42 -3.13 -526.267367 2 1 iter: 10 16:46:35 -4.52 -3.36 -526.268093 2 1 iter: 11 16:47:29 -4.78 -3.31 -526.260869 2 1 iter: 12 16:48:23 -5.12 -3.47 -526.259698 3 1 iter: 13 16:49:17 -5.43 -3.63 -526.263865 3 1 iter: 14 16:50:11 -5.57 -3.75 -526.261738 2 1 iter: 15 16:51:05 -5.78 -3.96 -526.261787 2 1 iter: 16 16:51:59 -6.05 -4.01 -526.263057 2 1 iter: 17 16:52:53 -6.49 -3.86 -526.261484 2 1 iter: 18 16:53:47 -6.45 -4.05 -526.261373 2 1 iter: 19 16:54:41 -6.57 -4.07 -526.262680 2 1 iter: 20 16:55:35 -6.27 -4.13 -526.262181 2 1 iter: 21 16:56:29 -6.27 -4.25 -526.261452 2 1 iter: 22 16:57:23 -6.62 -4.39 -526.262280 2 1 iter: 23 16:58:17 -7.07 -4.33 -526.262003 2 1 iter: 24 16:59:12 -7.09 -4.59 -526.261731 2 1 iter: 25 17:00:06 -7.38 -4.65 -526.261942 2 1 iter: 26 17:01:00 -7.71 -4.67 -526.261933 2 1 Converged after 26 iterations. Dipole moment: (-58.753679, -47.517562, -0.278983) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +410.517381 Potential: -572.353507 External: +0.000000 XC: -387.159138 Entropy (-ST): -1.646049 Local: +23.556356 -------------------------- Free energy: -527.084957 Extrapolated: -526.261933 Dipole-layer corrected work functions: 5.683473, 6.529884 eV Fermi level: -6.10668 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.20134 0.48028 0 334 -6.17050 0.43623 0 335 -6.09399 0.31222 0 336 -6.04117 0.22789 1 333 -6.19570 0.47263 1 334 -6.11605 0.34893 1 335 -6.09048 0.30640 1 336 -6.03583 0.21995 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00152 0.00230 -0.30429 1 O -0.00890 -0.02662 0.53777 2 O -0.45397 -0.00262 -0.65848 3 O 0.45406 -0.00103 -0.65866 4 O 0.00530 -0.00250 -0.00565 5 O -0.00388 0.08650 0.44893 6 O 0.02165 0.02283 -0.07139 7 O -0.01767 0.01810 -0.06223 8 O 0.02700 -0.08265 0.01073 9 O -0.03719 -0.07426 0.06007 10 O -0.02402 0.01913 0.00089 11 O -0.01358 0.03785 0.05157 12 O -0.04663 -0.02433 -0.03578 13 O -0.20344 0.04018 -0.27162 14 O -0.00365 -0.00277 -0.35981 15 O -0.00073 0.00572 0.51263 16 O -0.44964 0.00415 -0.66303 17 O 0.45141 0.00356 -0.66213 18 O -0.00069 -0.01010 0.00034 19 O 0.00215 -0.00434 0.54084 20 O -0.04219 -0.01308 -0.01087 21 O 0.03451 -0.00976 -0.01884 22 O 0.17023 0.17467 0.02186 23 O -0.04442 0.04046 0.05903 24 O 0.01021 -0.00181 -0.06398 25 O -0.00009 0.00786 -0.04758 26 O 0.10786 -0.09792 0.00214 27 O -0.65131 -0.00300 0.19573 28 O -0.00302 0.01384 -0.35469 29 O 0.00467 -0.00816 0.39636 30 O -0.45176 -0.00030 -0.66290 31 O 0.45657 -0.00100 -0.66292 32 O -0.00041 -0.02413 0.03587 33 O -0.00211 0.04176 0.40869 34 O -0.01869 0.00332 -0.02028 35 O 0.00947 -0.00099 -0.02515 36 O 0.17585 -0.24187 -0.05194 37 O -0.09478 -0.01176 -0.41798 38 O -0.02613 -0.02438 -0.01087 39 O -0.01104 -0.05196 0.02691 40 O 0.42349 -0.13179 -0.16946 41 O 0.47801 0.18812 0.03391 42 O -0.25019 0.07320 0.08523 43 O -0.00216 0.00136 1.43195 44 O 0.00295 -0.00095 1.40627 45 O 0.00257 -0.00716 1.40661 46 Ru -0.00030 -0.00681 1.62390 47 Ru 0.00498 0.02471 -2.40647 48 Ru 0.02574 0.14058 0.01478 49 Ru 0.00865 0.04647 -0.26484 50 Ru -0.01941 0.01925 -0.01593 51 Ru -0.01816 0.00243 0.00711 52 Ru -0.12005 0.03664 -0.09194 53 Ru 0.12938 0.27430 0.13598 54 Ru -0.00008 0.00642 1.64863 55 Ru -0.00943 -0.00136 -2.34275 56 Ru 0.00373 -0.09819 0.17393 57 Ru 0.00837 -0.02818 -0.28231 58 Ru 0.03096 0.05581 0.07319 59 Ru -0.03761 0.08920 0.11813 60 Ru 0.14719 -0.46570 -0.08724 61 Ru -0.00109 -0.00161 1.64545 62 Ru -0.00545 -0.01624 -2.36898 63 Ru -0.00400 0.05728 0.21574 64 Ru 0.01711 -0.04745 -0.32093 65 Ru 0.04370 -0.05474 0.10604 66 Ru -0.02015 -0.10050 0.04175 67 Ru 0.32018 -0.62063 0.14282 68 O -0.44822 0.65570 0.20072 69 O 0.01001 -0.18437 -0.15778 70 O 0.04180 -0.04298 0.04367 71 Ti 0.42749 0.48863 0.44082 72 Ti -0.70429 0.08579 -0.46838 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti 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 3.199595 0.035432 20.154864 ( 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 -0.004744 -0.031597 23.386453 ( 0.0000, 0.0000, 0.0000) 9 O 3.195328 -0.007637 22.762833 ( 0.0000, 0.0000, 0.0000) 10 O 1.240443 1.565047 21.446839 ( 0.0000, 0.0000, 0.0000) 11 O 5.156877 1.564777 21.442055 ( 0.0000, 0.0000, 0.0000) 12 O -0.019667 -0.026539 25.705903 ( 0.0000, 0.0000, 0.0000) 13 O 4.431628 1.511165 24.627379 ( 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 3.198046 3.086324 20.178608 ( 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 0.011259 3.099659 23.415243 ( 0.0000, 0.0000, 0.0000) 23 O 3.193443 3.152898 22.745243 ( 0.0000, 0.0000, 0.0000) 24 O 1.243659 4.676858 21.432321 ( 0.0000, 0.0000, 0.0000) 25 O 5.152149 4.675408 21.423797 ( 0.0000, 0.0000, 0.0000) 26 O 0.016268 3.110259 25.978754 ( 0.0000, 0.0000, 0.0000) 27 O 4.403354 4.732245 24.736016 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197104 6.223425 20.159822 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.026088 6.291747 23.392410 ( 0.0000, 0.0000, 0.0000) 37 O 3.189453 6.224802 22.640331 ( 0.0000, 0.0000, 0.0000) 38 O 1.251048 7.790251 21.395691 ( 0.0000, 0.0000, 0.0000) 39 O 5.142815 7.788160 21.396275 ( 0.0000, 0.0000, 0.0000) 40 O 0.058787 6.157519 25.972700 ( 0.0000, 0.0000, 0.0000) 41 O 4.394450 7.629586 24.769892 ( 0.0000, 0.0000, 0.0000) 42 O 1.975366 7.646520 24.774314 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000159 0.007454 21.437978 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195289 1.545967 21.480365 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182540 -0.032456 24.899463 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.013257 1.548462 24.668511 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000371 3.114068 21.448030 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198749 4.621388 21.387252 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.178887 3.068801 24.861909 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002247 6.239527 21.427354 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194813 7.844086 21.386372 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.006210 7.720855 24.728425 ( 0.0000, 0.0000, 0.0000) 68 O 3.119422 3.262348 26.531414 ( 0.0000, 0.0000, 0.0000) 69 O 3.181994 0.044397 26.606287 ( 0.0000, 0.0000, 0.0000) 70 O 1.967199 1.539107 24.680310 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.269446 6.257171 24.407809 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.112817 4.603138 25.024613 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:03:08 -1.74 +inf -526.404473 3 1 iter: 2 17:04:03 -2.61 -2.78 -526.674495 3 1 iter: 3 17:04:57 -3.05 -2.37 -526.587978 2 1 iter: 4 17:05:51 -3.55 -2.34 -526.403643 3 1 iter: 5 17:06:45 -3.85 -2.74 -526.371079 3 1 iter: 6 17:07:40 -3.89 -3.10 -526.376457 3 1 iter: 7 17:08:34 -4.07 -3.12 -526.364525 3 1 iter: 8 17:09:28 -4.24 -3.15 -526.381931 3 1 iter: 9 17:10:23 -4.65 -3.11 -526.377001 2 1 iter: 10 17:11:17 -4.61 -3.23 -526.367770 3 1 iter: 11 17:12:11 -4.74 -3.42 -526.367211 3 1 iter: 12 17:13:05 -5.10 -3.45 -526.368871 2 1 iter: 13 17:14:00 -5.43 -3.81 -526.366406 2 1 iter: 14 17:14:54 -5.65 -3.75 -526.368122 2 1 iter: 15 17:15:48 -6.01 -4.01 -526.369048 2 1 iter: 16 17:16:43 -6.29 -3.96 -526.367366 2 1 iter: 17 17:17:37 -6.45 -4.08 -526.367500 2 1 iter: 18 17:18:31 -6.40 -3.87 -526.368531 2 1 iter: 19 17:19:25 -6.46 -4.16 -526.368126 2 1 iter: 20 17:20:19 -6.48 -4.33 -526.367512 2 1 iter: 21 17:21:13 -6.63 -4.24 -526.368724 2 1 iter: 22 17:22:07 -6.94 -4.27 -526.367999 2 1 iter: 23 17:23:01 -7.02 -4.43 -526.368096 2 1 iter: 24 17:23:55 -7.20 -4.46 -526.368005 2 1 iter: 25 17:24:49 -7.41 -4.70 -526.368227 2 1 Converged after 25 iterations. Dipole moment: (-59.950068, -47.280646, -0.283728) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +413.929052 Potential: -575.123037 External: +0.000000 XC: -387.896080 Entropy (-ST): -1.652339 Local: +23.548008 -------------------------- Free energy: -527.194396 Extrapolated: -526.368227 Dipole-layer corrected work functions: 5.683336, 6.544142 eV Fermi level: -6.11374 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.20761 0.47923 0 334 -6.17446 0.43154 0 335 -6.09699 0.30549 0 336 -6.04840 0.22814 1 333 -6.20216 0.47179 1 334 -6.12430 0.35092 1 335 -6.09753 0.30638 1 336 -6.04066 0.21667 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00164 0.00348 -0.30354 1 O -0.00995 -0.02714 0.53515 2 O -0.45375 -0.00304 -0.65844 3 O 0.45415 -0.00152 -0.65863 4 O -0.00093 -0.00315 0.00610 5 O -0.00779 0.08702 0.45501 6 O 0.02025 0.02402 -0.06942 7 O -0.01714 0.01798 -0.06117 8 O 0.03981 -0.10191 0.00682 9 O -0.04449 -0.09161 0.09185 10 O -0.02020 0.01436 0.00740 11 O -0.01794 0.04043 0.06253 12 O -0.01952 -0.04860 -0.05246 13 O -0.32531 0.25285 -0.13668 14 O -0.00400 -0.00149 -0.35775 15 O -0.00103 0.00588 0.51488 16 O -0.44979 0.00446 -0.66289 17 O 0.45123 0.00368 -0.66185 18 O -0.00294 -0.01321 -0.00844 19 O -0.00023 -0.00409 0.53761 20 O -0.04370 -0.01294 -0.00798 21 O 0.03602 -0.00919 -0.01736 22 O 0.12396 0.12173 -0.01764 23 O -0.03922 0.03476 0.09837 24 O 0.01013 -0.01137 -0.09846 25 O 0.00225 0.00596 -0.04317 26 O 0.02948 -0.24594 -0.08173 27 O -0.71328 -0.01281 0.16483 28 O -0.00348 0.01212 -0.35239 29 O 0.00456 -0.00768 0.39630 30 O -0.45113 -0.00006 -0.66283 31 O 0.45614 -0.00089 -0.66289 32 O 0.00058 -0.03026 0.03771 33 O -0.00437 0.04526 0.39292 34 O -0.01888 0.00233 -0.01865 35 O 0.00943 -0.00117 -0.02264 36 O 0.14209 -0.21033 -0.07564 37 O -0.05491 0.03751 -0.54461 38 O -0.02840 -0.03248 -0.01315 39 O -0.01003 -0.05119 0.02894 40 O 0.33523 -0.00221 -0.17694 41 O 0.75979 0.61700 0.10932 42 O -0.20778 0.19159 0.09308 43 O -0.00238 0.00183 1.43345 44 O 0.00335 -0.00178 1.40752 45 O 0.00214 -0.00727 1.40673 46 Ru -0.00078 -0.00622 1.62179 47 Ru 0.00447 0.02490 -2.40607 48 Ru 0.02967 0.14558 0.00626 49 Ru 0.01232 0.04537 -0.26622 50 Ru -0.02497 0.01933 0.01321 51 Ru -0.00624 -0.00315 -0.00436 52 Ru -0.13129 -0.08220 -0.08932 53 Ru 0.14977 0.31510 0.16947 54 Ru -0.00007 0.00621 1.64727 55 Ru -0.00905 -0.00132 -2.34075 56 Ru 0.00541 -0.10204 0.17489 57 Ru 0.00780 -0.03058 -0.28647 58 Ru 0.03453 0.06455 0.10333 59 Ru -0.05374 0.15492 0.15328 60 Ru 0.16431 -0.57798 -0.13103 61 Ru -0.00097 -0.00193 1.64388 62 Ru -0.00495 -0.01610 -2.36712 63 Ru -0.00482 0.05740 0.22007 64 Ru 0.02043 -0.04607 -0.32590 65 Ru 0.05373 -0.06125 0.17167 66 Ru -0.01210 -0.14729 0.06341 67 Ru 0.36841 -0.66926 0.18040 68 O -0.43113 0.57617 0.11246 69 O 0.03749 -0.20905 -0.21372 70 O 0.03064 -0.05307 0.04490 71 Ti 0.17205 0.06702 0.49009 72 Ti -0.32953 0.03648 -0.44845 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O Ru 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 3.200049 0.035397 20.154593 ( 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 -0.003399 -0.033999 23.386156 ( 0.0000, 0.0000, 0.0000) 9 O 3.193731 -0.010501 22.764071 ( 0.0000, 0.0000, 0.0000) 10 O 1.239300 1.565828 21.446948 ( 0.0000, 0.0000, 0.0000) 11 O 5.156852 1.566226 21.444273 ( 0.0000, 0.0000, 0.0000) 12 O -0.021656 -0.027876 25.704729 ( 0.0000, 0.0000, 0.0000) 13 O 4.432042 1.506128 24.611029 ( 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 3.198041 3.086446 20.179707 ( 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 0.019800 3.112144 23.420758 ( 0.0000, 0.0000, 0.0000) 23 O 3.191388 3.155731 22.746716 ( 0.0000, 0.0000, 0.0000) 24 O 1.244356 4.677065 21.431335 ( 0.0000, 0.0000, 0.0000) 25 O 5.152004 4.675592 21.422489 ( 0.0000, 0.0000, 0.0000) 26 O 0.022758 3.117873 25.977436 ( 0.0000, 0.0000, 0.0000) 27 O 4.379639 4.732419 24.745233 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196993 6.222649 20.160467 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.037871 6.275351 23.397034 ( 0.0000, 0.0000, 0.0000) 37 O 3.185185 6.223013 22.642238 ( 0.0000, 0.0000, 0.0000) 38 O 1.249794 7.789781 21.395605 ( 0.0000, 0.0000, 0.0000) 39 O 5.142849 7.786280 21.397472 ( 0.0000, 0.0000, 0.0000) 40 O 0.080636 6.138828 25.965704 ( 0.0000, 0.0000, 0.0000) 41 O 4.407978 7.627057 24.770021 ( 0.0000, 0.0000, 0.0000) 42 O 1.969809 7.639649 24.777313 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001039 0.007657 21.437910 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193971 1.545714 21.480775 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.178948 -0.026282 24.893364 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011324 1.548659 24.671548 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000951 3.115125 21.446798 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197990 4.621354 21.389154 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.179134 3.053837 24.868717 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001648 6.238464 21.425108 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193702 7.843010 21.386341 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.016291 7.713202 24.730020 ( 0.0000, 0.0000, 0.0000) 68 O 3.097356 3.292520 26.534033 ( 0.0000, 0.0000, 0.0000) 69 O 3.181893 0.037489 26.603439 ( 0.0000, 0.0000, 0.0000) 70 O 1.968484 1.536680 24.682148 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.292195 6.289313 24.414838 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.145961 4.599799 25.006820 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:26:53 -1.64 +inf -526.571519 3 1 iter: 2 17:27:48 -2.14 -2.47 -536.483282 3 1 iter: 3 17:28:42 -2.43 -1.61 -526.495535 3 1 iter: 4 17:29:37 -3.27 -2.73 -526.503142 3 1 iter: 5 17:30:30 -3.58 -2.93 -526.466519 3 1 iter: 6 17:31:24 -3.88 -2.98 -526.468557 3 1 iter: 7 17:32:19 -4.29 -2.94 -526.468436 3 1 iter: 8 17:33:13 -4.08 -3.08 -526.479232 3 1 iter: 9 17:34:07 -4.33 -3.07 -526.468022 2 1 iter: 10 17:35:01 -4.50 -3.38 -526.473129 2 1 iter: 11 17:35:55 -4.63 -3.30 -526.467297 3 1 iter: 12 17:36:49 -4.78 -3.27 -526.464510 3 1 iter: 13 17:37:43 -5.14 -3.55 -526.461496 3 1 iter: 14 17:38:37 -5.51 -3.49 -526.466660 3 1 iter: 15 17:39:31 -5.79 -3.70 -526.463910 2 1 iter: 16 17:40:25 -5.78 -3.92 -526.463521 2 1 iter: 17 17:41:19 -6.12 -3.84 -526.464369 2 1 iter: 18 17:42:13 -6.40 -4.00 -526.464488 2 1 iter: 19 17:43:07 -6.42 -4.00 -526.462901 2 1 iter: 20 17:44:01 -6.25 -3.93 -526.464264 2 1 iter: 21 17:44:54 -6.13 -4.17 -526.464983 2 1 iter: 22 17:45:49 -6.34 -4.15 -526.464039 2 1 iter: 23 17:46:43 -6.67 -4.33 -526.464492 2 1 iter: 24 17:47:37 -6.93 -4.45 -526.464723 2 1 iter: 25 17:48:31 -7.17 -4.48 -526.464268 2 1 iter: 26 17:49:25 -7.13 -4.54 -526.464149 2 1 iter: 27 17:50:19 -7.17 -4.41 -526.464752 2 1 iter: 28 17:51:13 -7.62 -4.48 -526.464521 2 1 Converged after 28 iterations. Dipole moment: (-61.410243, -46.653765, -0.287221) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +416.962278 Potential: -577.576204 External: +0.000000 XC: -388.569238 Entropy (-ST): -1.657661 Local: +23.547474 -------------------------- Free energy: -527.293351 Extrapolated: -526.464521 Dipole-layer corrected work functions: 5.683870, 6.555275 eV Fermi level: -6.11957 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.21273 0.47827 0 334 -6.17719 0.42679 0 335 -6.09787 0.29730 0 336 -6.05423 0.22814 1 333 -6.20738 0.47094 1 334 -6.13123 0.35274 1 335 -6.10330 0.30627 1 336 -6.04408 0.21317 Gap: 0.028 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00179 0.00467 -0.30364 1 O -0.01083 -0.02785 0.53278 2 O -0.45348 -0.00335 -0.65896 3 O 0.45423 -0.00181 -0.65922 4 O -0.00631 -0.00450 0.02063 5 O -0.01299 0.08890 0.46243 6 O 0.01860 0.02504 -0.06873 7 O -0.01658 0.01749 -0.06177 8 O 0.05691 -0.10744 0.00350 9 O -0.05376 -0.10541 0.11280 10 O -0.01548 0.00729 0.01669 11 O -0.02137 0.03986 0.07883 12 O 0.01810 -0.06618 -0.06055 13 O -0.39148 0.39558 0.00379 14 O -0.00441 0.00101 -0.35672 15 O -0.00131 0.00670 0.51827 16 O -0.44987 0.00490 -0.66326 17 O 0.45096 0.00394 -0.66207 18 O -0.00561 -0.01126 -0.00647 19 O -0.00289 -0.00294 0.53762 20 O -0.04508 -0.01275 -0.00607 21 O 0.03746 -0.00868 -0.01688 22 O 0.05445 0.06748 -0.05806 23 O -0.02935 0.02510 0.12639 24 O 0.01153 -0.01849 -0.12663 25 O 0.00233 0.00286 -0.03178 26 O -0.00122 -0.31934 -0.13934 27 O -0.73068 0.04607 0.12484 28 O -0.00401 0.00963 -0.35076 29 O 0.00406 -0.00727 0.39832 30 O -0.45045 -0.00013 -0.66326 31 O 0.45550 -0.00110 -0.66338 32 O 0.00106 -0.03434 0.03007 33 O -0.00693 0.04742 0.38253 34 O -0.01899 0.00106 -0.01725 35 O 0.00935 -0.00125 -0.02051 36 O 0.01976 -0.14610 -0.15663 37 O -0.01204 0.08847 -0.51336 38 O -0.03134 -0.03847 -0.01173 39 O -0.00546 -0.04746 0.03323 40 O 0.23697 0.15343 -0.20878 41 O 0.94047 0.96092 0.16245 42 O -0.03130 0.28023 0.08805 43 O -0.00252 0.00204 1.43306 44 O 0.00379 -0.00214 1.40706 45 O 0.00157 -0.00759 1.40489 46 Ru -0.00135 -0.00573 1.61914 47 Ru 0.00360 0.02534 -2.40846 48 Ru 0.03284 0.15205 -0.00098 49 Ru 0.01654 0.04277 -0.26696 50 Ru -0.02768 0.01284 0.04504 51 Ru 0.00528 -0.00571 -0.01464 52 Ru -0.07875 -0.22014 -0.08848 53 Ru 0.13154 0.27994 0.16277 54 Ru -0.00013 0.00643 1.64541 55 Ru -0.00835 -0.00055 -2.34320 56 Ru 0.00734 -0.10705 0.17870 57 Ru 0.00692 -0.03216 -0.28877 58 Ru 0.03283 0.06563 0.10411 59 Ru -0.06195 0.19737 0.17302 60 Ru 0.12334 -0.57160 -0.13884 61 Ru -0.00082 -0.00252 1.64170 62 Ru -0.00418 -0.01702 -2.36883 63 Ru -0.00452 0.05622 0.22093 64 Ru 0.02406 -0.04442 -0.32995 65 Ru 0.05663 -0.06113 0.20174 66 Ru -0.00408 -0.17067 0.07500 67 Ru 0.37369 -0.60434 0.18725 68 O -0.38294 0.50624 -0.00323 69 O 0.07421 -0.21672 -0.24243 70 O -0.00079 -0.08683 0.04396 71 Ti -0.20869 -0.29905 0.35521 72 Ti -0.12623 0.03421 -0.38086 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ti O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.200417 0.035324 20.154604 ( 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 -0.001543 -0.036996 23.385814 ( 0.0000, 0.0000, 0.0000) 9 O 3.191738 -0.014073 22.766094 ( 0.0000, 0.0000, 0.0000) 10 O 1.238120 1.566566 21.447257 ( 0.0000, 0.0000, 0.0000) 11 O 5.156696 1.567875 21.447107 ( 0.0000, 0.0000, 0.0000) 12 O -0.023117 -0.029776 25.703153 ( 0.0000, 0.0000, 0.0000) 13 O 4.429954 1.504505 24.596125 ( 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 3.197976 3.086552 20.180842 ( 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 0.027873 3.124530 23.425647 ( 0.0000, 0.0000, 0.0000) 23 O 3.189284 3.158620 22.749138 ( 0.0000, 0.0000, 0.0000) 24 O 1.245141 4.677102 21.429410 ( 0.0000, 0.0000, 0.0000) 25 O 5.151867 4.675751 21.421165 ( 0.0000, 0.0000, 0.0000) 26 O 0.029016 3.123420 25.974725 ( 0.0000, 0.0000, 0.0000) 27 O 4.351946 4.733610 24.754690 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196889 6.221651 20.161154 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.048390 6.258759 23.400012 ( 0.0000, 0.0000, 0.0000) 37 O 3.181312 6.222238 22.642511 ( 0.0000, 0.0000, 0.0000) 38 O 1.248328 7.789055 21.395486 ( 0.0000, 0.0000, 0.0000) 39 O 5.142927 7.784198 21.398900 ( 0.0000, 0.0000, 0.0000) 40 O 0.102803 6.122331 25.957227 ( 0.0000, 0.0000, 0.0000) 41 O 4.428263 7.633072 24.771554 ( 0.0000, 0.0000, 0.0000) 42 O 1.966362 7.634941 24.780701 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002099 0.007831 21.438470 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192792 1.545388 21.480994 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.175632 -0.022700 24.886680 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.009034 1.549504 24.675259 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001662 3.116498 21.445962 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196837 4.622716 21.392091 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.179333 3.036152 24.875127 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000756 6.237120 21.424031 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192652 7.840880 21.386774 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.028295 7.703766 24.732524 ( 0.0000, 0.0000, 0.0000) 68 O 3.073718 3.324772 26.535042 ( 0.0000, 0.0000, 0.0000) 69 O 3.182598 0.029376 26.599155 ( 0.0000, 0.0000, 0.0000) 70 O 1.969382 1.533358 24.684211 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.309564 6.316157 24.421728 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.177910 4.596489 24.987850 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:53:17 -1.65 +inf -526.578607 3 1 iter: 2 17:54:11 -2.51 -2.79 -527.114748 3 1 iter: 3 17:55:05 -2.98 -2.25 -526.655730 3 1 iter: 4 17:56:00 -3.55 -2.47 -526.582361 3 1 iter: 5 17:56:54 -3.84 -2.76 -526.555648 3 1 iter: 6 17:57:48 -3.94 -3.04 -526.567082 3 1 iter: 7 17:58:42 -4.15 -3.08 -526.552109 3 1 iter: 8 17:59:37 -4.29 -3.23 -526.573995 3 1 iter: 9 18:00:31 -4.63 -3.05 -526.566917 2 1 iter: 10 18:01:25 -4.52 -3.16 -526.552378 3 1 iter: 11 18:02:19 -4.86 -3.35 -526.563562 3 1 iter: 12 18:03:13 -4.97 -3.20 -526.556400 3 1 iter: 13 18:04:07 -5.37 -3.76 -526.554004 2 1 iter: 14 18:05:01 -5.60 -3.87 -526.554071 2 1 iter: 15 18:05:55 -5.72 -3.83 -526.557301 2 1 iter: 16 18:06:49 -6.01 -3.73 -526.554698 2 1 iter: 17 18:07:43 -6.06 -4.16 -526.554100 2 1 iter: 18 18:08:37 -6.27 -4.12 -526.555139 2 1 iter: 19 18:09:31 -6.11 -4.02 -526.554704 2 1 iter: 20 18:10:25 -6.38 -4.44 -526.554260 2 1 iter: 21 18:11:19 -6.66 -4.28 -526.555364 2 1 iter: 22 18:12:13 -7.06 -4.43 -526.554924 2 1 iter: 23 18:13:07 -7.25 -4.52 -526.554643 2 1 iter: 24 18:14:01 -7.42 -4.70 -526.555098 2 1 Converged after 24 iterations. Dipole moment: (-62.802208, -45.604415, -0.290403) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +419.171695 Potential: -579.396189 External: +0.000000 XC: -389.061291 Entropy (-ST): -1.659805 Local: +23.560589 -------------------------- Free energy: -527.385001 Extrapolated: -526.555098 Dipole-layer corrected work functions: 5.683835, 6.564892 eV Fermi level: -6.12436 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.21733 0.47801 0 334 -6.17950 0.42296 0 335 -6.09781 0.28933 0 336 -6.05876 0.22775 1 333 -6.21228 0.47110 1 334 -6.13736 0.35496 1 335 -6.10819 0.30644 1 336 -6.04645 0.20967 Gap: 0.029 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00201 0.00618 -0.30417 1 O -0.01123 -0.02821 0.52917 2 O -0.45417 -0.00363 -0.65863 3 O 0.45521 -0.00202 -0.65895 4 O -0.00983 -0.00404 0.03691 5 O -0.01935 0.09191 0.46923 6 O 0.01624 0.02585 -0.06837 7 O -0.01541 0.01681 -0.06276 8 O 0.07722 -0.09888 0.00040 9 O -0.06329 -0.11391 0.12014 10 O -0.01099 -0.00072 0.02797 11 O -0.02394 0.03408 0.09969 12 O 0.06001 -0.07831 -0.06090 13 O -0.40382 0.46629 0.12740 14 O -0.00483 0.00363 -0.35638 15 O -0.00148 0.00734 0.52097 16 O -0.45093 0.00520 -0.66273 17 O 0.45167 0.00412 -0.66142 18 O -0.00807 -0.00588 0.00668 19 O -0.00530 -0.00134 0.53844 20 O -0.04659 -0.01260 -0.00484 21 O 0.03905 -0.00841 -0.01654 22 O 0.03711 0.03644 -0.06456 23 O -0.02083 0.01156 0.14303 24 O 0.01386 -0.02243 -0.14268 25 O -0.00036 -0.00018 -0.01440 26 O -0.03285 -0.30191 -0.19789 27 O -0.66403 0.11823 0.09508 28 O -0.00458 0.00697 -0.34928 29 O 0.00331 -0.00688 0.40056 30 O -0.45083 -0.00013 -0.66282 31 O 0.45578 -0.00123 -0.66302 32 O 0.00109 -0.03603 0.01940 33 O -0.00841 0.04750 0.37604 34 O -0.01942 -0.00017 -0.01564 35 O 0.00967 -0.00125 -0.01820 36 O -0.02203 -0.11747 -0.14853 37 O 0.01183 0.12588 -0.40834 38 O -0.03373 -0.04280 -0.00650 39 O -0.00060 -0.04356 0.04128 40 O 0.20589 0.14064 -0.31527 41 O 0.85433 1.10490 0.16695 42 O 0.18576 0.29961 0.07985 43 O -0.00255 0.00232 1.43366 44 O 0.00416 -0.00260 1.40771 45 O 0.00103 -0.00780 1.40445 46 Ru -0.00189 -0.00511 1.61766 47 Ru 0.00250 0.02568 -2.40840 48 Ru 0.03445 0.15838 -0.00376 49 Ru 0.02093 0.03838 -0.26615 50 Ru -0.02597 0.00229 0.07276 51 Ru 0.01390 -0.00793 -0.01683 52 Ru 0.04763 -0.35768 -0.05436 53 Ru 0.08076 0.19864 0.11906 54 Ru -0.00019 0.00647 1.64474 55 Ru -0.00737 0.00018 -2.34471 56 Ru 0.00891 -0.11139 0.18812 57 Ru 0.00571 -0.03236 -0.28854 58 Ru 0.02380 0.05380 0.08972 59 Ru -0.05521 0.19769 0.16753 60 Ru 0.02782 -0.41079 -0.09231 61 Ru -0.00064 -0.00308 1.64061 62 Ru -0.00334 -0.01789 -2.36905 63 Ru -0.00330 0.05375 0.22044 64 Ru 0.02758 -0.04218 -0.33142 65 Ru 0.04397 -0.05018 0.19413 66 Ru 0.00460 -0.15202 0.06807 67 Ru 0.31036 -0.42976 0.15880 68 O -0.34598 0.39581 -0.21284 69 O 0.09360 -0.20219 -0.24233 70 O -0.04706 -0.13711 0.04234 71 Ti -0.49469 -0.51775 0.17332 72 Ti -0.04142 0.06738 -0.28708 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O Ti Ti O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO 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 3.200689 0.035240 20.154966 ( 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 0.000835 -0.040271 23.385464 ( 0.0000, 0.0000, 0.0000) 9 O 3.189408 -0.018156 22.768698 ( 0.0000, 0.0000, 0.0000) 10 O 1.236975 1.567192 21.447810 ( 0.0000, 0.0000, 0.0000) 11 O 5.156397 1.569566 21.450548 ( 0.0000, 0.0000, 0.0000) 12 O -0.023795 -0.032103 25.701342 ( 0.0000, 0.0000, 0.0000) 13 O 4.425839 1.505888 24.583668 ( 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 3.197849 3.086682 20.182111 ( 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 0.035715 3.136314 23.429983 ( 0.0000, 0.0000, 0.0000) 23 O 3.187241 3.161305 22.752335 ( 0.0000, 0.0000, 0.0000) 24 O 1.245989 4.676991 21.426692 ( 0.0000, 0.0000, 0.0000) 25 O 5.151703 4.675875 21.419999 ( 0.0000, 0.0000, 0.0000) 26 O 0.034555 3.127489 25.970565 ( 0.0000, 0.0000, 0.0000) 27 O 4.322767 4.736112 24.763970 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196796 6.220496 20.161806 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.058049 6.242494 23.402279 ( 0.0000, 0.0000, 0.0000) 37 O 3.177855 6.222482 22.641786 ( 0.0000, 0.0000, 0.0000) 38 O 1.246728 7.788098 21.395396 ( 0.0000, 0.0000, 0.0000) 39 O 5.143046 7.782014 21.400568 ( 0.0000, 0.0000, 0.0000) 40 O 0.124931 6.106871 25.946299 ( 0.0000, 0.0000, 0.0000) 41 O 4.450788 7.645554 24.773831 ( 0.0000, 0.0000, 0.0000) 42 O 1.966208 7.632075 24.784274 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003223 0.007902 21.439637 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.191812 1.545017 21.481110 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.174067 -0.022457 24.880381 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006968 1.550498 24.678938 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002369 3.117959 21.445464 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195539 4.624973 21.395678 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.178655 3.018938 24.881321 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000180 6.235692 21.423874 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191754 7.838307 21.387443 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.040671 7.694331 24.735415 ( 0.0000, 0.0000, 0.0000) 68 O 3.049627 3.356620 26.532735 ( 0.0000, 0.0000, 0.0000) 69 O 3.183919 0.020739 26.593852 ( 0.0000, 0.0000, 0.0000) 70 O 1.969520 1.528946 24.686390 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.321015 6.337378 24.427393 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.208235 4.594101 24.969140 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:16:05 -1.68 +inf -526.650196 3 1 iter: 2 18:16:59 -2.45 -2.71 -528.822641 3 1 iter: 3 18:17:54 -2.86 -1.95 -526.645603 3 1 iter: 4 18:18:48 -3.53 -2.76 -526.633823 2 1 iter: 5 18:19:42 -3.79 -3.07 -526.633816 3 1 iter: 6 18:20:36 -4.00 -3.18 -526.623441 3 1 iter: 7 18:21:30 -4.36 -3.18 -526.634049 3 1 iter: 8 18:22:24 -4.43 -3.21 -526.648843 3 1 iter: 9 18:23:19 -4.83 -3.03 -526.637550 2 1 iter: 10 18:24:13 -4.74 -3.25 -526.629061 3 1 iter: 11 18:25:07 -4.69 -3.56 -526.640638 3 1 iter: 12 18:26:01 -4.90 -3.23 -526.630329 3 1 iter: 13 18:26:55 -5.42 -3.50 -526.627070 2 1 iter: 14 18:27:49 -5.60 -3.66 -526.627344 2 1 iter: 15 18:28:43 -5.68 -3.90 -526.628489 2 1 iter: 16 18:29:37 -5.87 -3.96 -526.626736 2 1 iter: 17 18:30:31 -6.32 -3.98 -526.627996 2 1 iter: 18 18:31:25 -6.32 -4.15 -526.628242 2 1 iter: 19 18:32:19 -6.25 -4.05 -526.627009 2 1 iter: 20 18:33:13 -6.37 -3.95 -526.627098 2 1 iter: 21 18:34:07 -6.54 -4.26 -526.628109 2 1 iter: 22 18:35:01 -6.92 -4.49 -526.627650 2 1 iter: 23 18:35:55 -6.90 -4.65 -526.627409 2 1 iter: 24 18:36:49 -7.12 -4.37 -526.628241 2 1 iter: 25 18:37:43 -7.34 -4.40 -526.628089 2 1 iter: 26 18:38:37 -7.43 -4.65 -526.627690 2 1 Converged after 26 iterations. Dipole moment: (-64.066591, -44.174024, -0.290789) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +420.737078 Potential: -580.672270 External: +0.000000 XC: -389.427111 Entropy (-ST): -1.661875 Local: +23.565551 -------------------------- Free energy: -527.458628 Extrapolated: -526.627690 Dipole-layer corrected work functions: 5.683894, 6.566123 eV Fermi level: -6.12501 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.21786 0.47785 0 334 -6.17865 0.42065 0 335 -6.09472 0.28323 0 336 -6.05917 0.22741 1 333 -6.21344 0.47181 1 334 -6.13902 0.35665 1 335 -6.10914 0.30694 1 336 -6.04490 0.20653 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00194 0.00757 -0.30423 1 O -0.01122 -0.02849 0.52786 2 O -0.45448 -0.00383 -0.65806 3 O 0.45580 -0.00214 -0.65845 4 O -0.01239 -0.00706 0.05037 5 O -0.02675 0.09559 0.47959 6 O 0.01370 0.02649 -0.06755 7 O -0.01397 0.01613 -0.06331 8 O 0.09427 -0.07694 0.00841 9 O -0.05801 -0.10889 0.09902 10 O -0.00432 -0.00916 0.03707 11 O -0.02436 0.02621 0.11258 12 O 0.10552 -0.08009 -0.05292 13 O -0.29626 0.45753 0.30051 14 O -0.00528 0.00623 -0.35555 15 O -0.00161 0.00790 0.52617 16 O -0.45164 0.00547 -0.66205 17 O 0.45201 0.00434 -0.66062 18 O -0.00919 0.00522 0.02264 19 O -0.00829 -0.00041 0.53820 20 O -0.04797 -0.01255 -0.00381 21 O 0.04056 -0.00845 -0.01623 22 O -0.00832 -0.07129 -0.11638 23 O -0.00421 -0.02639 0.13449 24 O 0.01082 -0.02405 -0.14124 25 O -0.00680 -0.00292 0.00848 26 O -0.13554 -0.27063 -0.26096 27 O -0.55675 0.17284 0.07653 28 O -0.00531 0.00452 -0.34733 29 O 0.00257 -0.00660 0.40534 30 O -0.45091 -0.00017 -0.66216 31 O 0.45576 -0.00142 -0.66246 32 O 0.00141 -0.03384 0.00361 33 O -0.01009 0.04689 0.37184 34 O -0.02026 -0.00124 -0.01321 35 O 0.01049 -0.00115 -0.01554 36 O -0.09864 -0.10059 -0.15325 37 O 0.04256 0.15809 -0.26150 38 O -0.03218 -0.04252 -0.00055 39 O 0.00364 -0.03727 0.04879 40 O 0.11936 0.15103 -0.21579 41 O 0.59343 0.90527 0.12886 42 O 0.37848 0.28239 0.06044 43 O -0.00240 0.00234 1.43306 44 O 0.00445 -0.00285 1.40729 45 O 0.00053 -0.00788 1.40326 46 Ru -0.00238 -0.00467 1.61860 47 Ru 0.00133 0.02593 -2.40629 48 Ru 0.03462 0.16351 -0.00218 49 Ru 0.02486 0.03304 -0.26349 50 Ru -0.02042 -0.00859 0.08836 51 Ru 0.01617 -0.00956 -0.01224 52 Ru 0.18225 -0.43946 -0.05333 53 Ru 0.01858 0.11704 0.05879 54 Ru -0.00024 0.00661 1.64650 55 Ru -0.00625 0.00107 -2.34533 56 Ru 0.01007 -0.11403 0.20163 57 Ru 0.00471 -0.03128 -0.28523 58 Ru 0.01397 0.03674 0.06738 59 Ru -0.04102 0.16307 0.13566 60 Ru -0.09141 -0.17844 -0.07732 61 Ru -0.00046 -0.00355 1.64196 62 Ru -0.00284 -0.01886 -2.36811 63 Ru -0.00194 0.05041 0.21933 64 Ru 0.03069 -0.04015 -0.32988 65 Ru 0.02755 -0.03839 0.16073 66 Ru 0.00900 -0.11165 0.05212 67 Ru 0.21854 -0.21942 0.09250 68 O -0.26507 0.22974 -0.31870 69 O 0.09047 -0.15833 -0.20330 70 O -0.09993 -0.19267 0.03680 71 Ti -0.49491 -0.49354 0.13298 72 Ti 0.26137 0.01156 -0.05546 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O Ti Ti O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.200739 0.035028 20.156116 ( 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 0.004456 -0.044125 23.385374 ( 0.0000, 0.0000, 0.0000) 9 O 3.186565 -0.023318 22.772207 ( 0.0000, 0.0000, 0.0000) 10 O 1.235935 1.567561 21.448905 ( 0.0000, 0.0000, 0.0000) 11 O 5.155779 1.571401 21.455347 ( 0.0000, 0.0000, 0.0000) 12 O -0.022534 -0.035331 25.699035 ( 0.0000, 0.0000, 0.0000) 13 O 4.419054 1.513348 24.578261 ( 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 3.197598 3.086974 20.183713 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.042284 3.144788 23.431649 ( 0.0000, 0.0000, 0.0000) 23 O 3.185489 3.162955 22.757000 ( 0.0000, 0.0000, 0.0000) 24 O 1.246865 4.676540 21.422272 ( 0.0000, 0.0000, 0.0000) 25 O 5.151395 4.675928 21.419255 ( 0.0000, 0.0000, 0.0000) 26 O 0.036543 3.127529 25.962592 ( 0.0000, 0.0000, 0.0000) 27 O 4.289390 4.741222 24.773352 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196736 6.218995 20.162323 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.064674 6.226499 23.402031 ( 0.0000, 0.0000, 0.0000) 37 O 3.175566 6.225205 22.638430 ( 0.0000, 0.0000, 0.0000) 38 O 1.244844 7.786635 21.395353 ( 0.0000, 0.0000, 0.0000) 39 O 5.143233 7.779556 21.402834 ( 0.0000, 0.0000, 0.0000) 40 O 0.145839 6.095209 25.934771 ( 0.0000, 0.0000, 0.0000) 41 O 4.476839 7.666931 24.777262 ( 0.0000, 0.0000, 0.0000) 42 O 1.972819 7.633336 24.788195 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004471 0.007765 21.442029 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.191157 1.544533 21.481104 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.176366 -0.029003 24.873832 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005325 1.552540 24.682593 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003135 3.119662 21.445823 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193915 4.628973 21.400540 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.175765 3.002939 24.885794 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001285 6.233938 21.425739 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191094 7.834767 21.388643 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.054173 7.684285 24.738735 ( 0.0000, 0.0000, 0.0000) 68 O 3.024861 3.387195 26.525538 ( 0.0000, 0.0000, 0.0000) 69 O 3.186291 0.011112 26.586598 ( 0.0000, 0.0000, 0.0000) 70 O 1.967786 1.521744 24.688831 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.325376 6.350529 24.434790 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.228946 4.591514 24.953693 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:40:41 -1.73 +inf -526.996262 3 1 iter: 2 18:41:36 -1.99 -2.46 -543.872617 34 1 iter: 3 18:42:30 -2.30 -1.51 -526.923671 4 1 iter: 4 18:43:24 -3.00 -2.42 -526.730523 3 1 iter: 5 18:44:19 -3.84 -2.89 -526.705470 3 1 iter: 6 18:45:13 -4.14 -2.93 -526.700819 2 1 iter: 7 18:46:07 -4.12 -3.07 -526.706602 2 1 iter: 8 18:47:01 -4.42 -3.20 -526.702283 3 1 iter: 9 18:47:55 -4.50 -3.23 -526.714057 2 1 iter: 10 18:48:49 -4.26 -2.81 -526.711213 2 1 iter: 11 18:49:43 -4.50 -3.18 -526.695286 3 1 iter: 12 18:50:37 -4.88 -3.55 -526.699035 3 1 iter: 13 18:51:31 -5.23 -3.71 -526.696587 2 1 iter: 14 18:52:25 -5.38 -3.67 -526.700223 2 1 iter: 15 18:53:19 -5.74 -3.69 -526.697800 2 1 iter: 16 18:54:13 -6.02 -3.86 -526.698694 2 1 iter: 17 18:55:07 -6.08 -4.01 -526.697297 2 1 iter: 18 18:56:01 -6.06 -3.93 -526.698993 2 1 iter: 19 18:56:55 -6.07 -4.09 -526.697265 2 1 iter: 20 18:57:49 -6.26 -4.03 -526.698690 2 1 iter: 21 18:58:44 -6.54 -4.25 -526.697942 2 1 iter: 22 18:59:38 -6.53 -4.30 -526.697992 2 1 iter: 23 19:00:32 -6.46 -4.41 -526.698418 2 1 iter: 24 19:01:26 -6.91 -4.35 -526.698535 2 1 iter: 25 19:02:20 -7.32 -4.57 -526.697997 2 1 iter: 26 19:03:14 -7.62 -4.60 -526.698365 2 1 Converged after 26 iterations. Dipole moment: (-65.276461, -41.982813, -0.286097) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +421.333736 Potential: -581.157770 External: +0.000000 XC: -389.611287 Entropy (-ST): -1.660494 Local: +23.567203 -------------------------- Free energy: -527.528612 Extrapolated: -526.698365 Dipole-layer corrected work functions: 5.683894, 6.551886 eV Fermi level: -6.11789 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.21091 0.47808 0 334 -6.17009 0.41841 0 335 -6.08519 0.27932 0 336 -6.05195 0.22725 1 333 -6.20740 0.47330 1 334 -6.13301 0.35848 1 335 -6.10238 0.30754 1 336 -6.03608 0.20412 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00206 0.00909 -0.30468 1 O -0.01064 -0.02844 0.52580 2 O -0.45410 -0.00371 -0.65831 3 O 0.45561 -0.00200 -0.65875 4 O -0.01108 -0.00421 0.04878 5 O -0.03603 0.10092 0.49559 6 O 0.01088 0.02663 -0.06715 7 O -0.01229 0.01528 -0.06414 8 O 0.10740 -0.04858 0.01384 9 O -0.03510 -0.08669 0.06037 10 O 0.00171 -0.01554 0.04233 11 O -0.01180 0.00816 0.10214 12 O 0.14563 -0.05286 -0.01978 13 O -0.13834 0.31650 0.36976 14 O -0.00573 0.00905 -0.35613 15 O -0.00176 0.00812 0.53094 16 O -0.45166 0.00551 -0.66216 17 O 0.45159 0.00443 -0.66063 18 O -0.00746 0.01782 0.04645 19 O -0.01209 -0.00019 0.54177 20 O -0.04836 -0.01311 -0.00446 21 O 0.04117 -0.00908 -0.01705 22 O -0.02806 -0.06047 -0.08857 23 O -0.00291 -0.04267 0.10776 24 O 0.00872 -0.02243 -0.10610 25 O -0.01542 -0.00397 0.03320 26 O -0.19247 -0.19457 -0.26986 27 O -0.32032 0.17647 0.09208 28 O -0.00618 0.00215 -0.34632 29 O 0.00196 -0.00672 0.41090 30 O -0.45034 -0.00027 -0.66224 31 O 0.45515 -0.00163 -0.66262 32 O 0.00134 -0.02658 -0.00648 33 O -0.01103 0.04562 0.37766 34 O -0.02062 -0.00150 -0.01126 35 O 0.01071 -0.00068 -0.01372 36 O -0.11958 -0.02914 -0.07735 37 O 0.05845 0.15928 0.00235 38 O -0.02518 -0.03621 0.01061 39 O 0.00873 -0.02858 0.05789 40 O 0.05936 0.09302 -0.13646 41 O 0.06915 0.44053 -0.00026 42 O 0.41877 0.16772 0.04029 43 O -0.00196 0.00266 1.43316 44 O 0.00442 -0.00308 1.40762 45 O 0.00019 -0.00808 1.40332 46 Ru -0.00274 -0.00403 1.61699 47 Ru 0.00024 0.02631 -2.40355 48 Ru 0.03299 0.16858 0.00904 49 Ru 0.02865 0.02660 -0.25809 50 Ru -0.00672 -0.02157 0.08917 51 Ru 0.00677 -0.01332 0.00304 52 Ru 0.31667 -0.35439 -0.06196 53 Ru -0.04919 -0.05220 -0.04264 54 Ru -0.00028 0.00686 1.64536 55 Ru -0.00487 0.00213 -2.34731 56 Ru 0.01094 -0.11500 0.22442 57 Ru 0.00412 -0.02797 -0.27701 58 Ru 0.00068 0.00341 0.01024 59 Ru -0.01340 0.07378 0.07171 60 Ru -0.27278 0.11405 -0.12210 61 Ru -0.00040 -0.00432 1.64039 62 Ru -0.00282 -0.02006 -2.36729 63 Ru -0.00048 0.04497 0.21570 64 Ru 0.03357 -0.03929 -0.32315 65 Ru -0.00060 -0.02593 0.06737 66 Ru 0.00548 -0.03274 0.01177 67 Ru 0.10519 0.10963 -0.01987 68 O -0.23322 0.07124 -0.29963 69 O 0.10986 -0.15425 -0.16205 70 O -0.09451 -0.25828 0.03524 71 Ti -0.18478 -0.19593 0.03414 72 Ti 0.31220 -0.00931 0.09057 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O Ti Ti O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.200569 0.034817 20.157790 ( 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 0.009040 -0.047712 23.385638 ( 0.0000, 0.0000, 0.0000) 9 O 3.184049 -0.028471 22.775694 ( 0.0000, 0.0000, 0.0000) 10 O 1.235260 1.567518 21.450468 ( 0.0000, 0.0000, 0.0000) 11 O 5.155172 1.572772 21.460530 ( 0.0000, 0.0000, 0.0000) 12 O -0.018798 -0.038407 25.697196 ( 0.0000, 0.0000, 0.0000) 13 O 4.411910 1.524095 24.581663 ( 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 3.197295 3.087531 20.185744 ( 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 0.046280 3.149619 23.431154 ( 0.0000, 0.0000, 0.0000) 23 O 3.184172 3.163239 22.762221 ( 0.0000, 0.0000, 0.0000) 24 O 1.247619 4.675798 21.417287 ( 0.0000, 0.0000, 0.0000) 25 O 5.150859 4.675902 21.419397 ( 0.0000, 0.0000, 0.0000) 26 O 0.034015 3.123499 25.952060 ( 0.0000, 0.0000, 0.0000) 27 O 4.260713 4.747884 24.781819 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196724 6.217463 20.162603 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.066960 6.215360 23.400504 ( 0.0000, 0.0000, 0.0000) 37 O 3.175095 6.230103 22.636074 ( 0.0000, 0.0000, 0.0000) 38 O 1.243094 7.784931 21.395548 ( 0.0000, 0.0000, 0.0000) 39 O 5.143515 7.777302 21.405548 ( 0.0000, 0.0000, 0.0000) 40 O 0.161274 6.089156 25.924610 ( 0.0000, 0.0000, 0.0000) 41 O 4.494446 7.688336 24.779052 ( 0.0000, 0.0000, 0.0000) 42 O 1.984565 7.637307 24.791685 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.005407 0.007257 21.445302 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190779 1.543939 21.481235 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184196 -0.039676 24.868040 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005086 1.552931 24.684111 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003684 3.120852 21.446248 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192592 4.632942 21.405183 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.168211 2.994539 24.885643 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002008 6.232173 21.428239 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190703 7.831829 21.389616 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.065490 7.679506 24.740451 ( 0.0000, 0.0000, 0.0000) 68 O 3.003152 3.409439 26.515800 ( 0.0000, 0.0000, 0.0000) 69 O 3.190161 0.001270 26.578367 ( 0.0000, 0.0000, 0.0000) 70 O 1.965021 1.511621 24.691220 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.327113 6.357450 24.441250 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.237498 4.589724 24.944732 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:05:19 -1.91 +inf -527.125331 4 1 iter: 2 19:06:13 -1.96 -2.42 -546.732334 37 1 iter: 3 19:07:07 -2.21 -1.49 -527.260238 3 1 iter: 4 19:08:01 -2.93 -2.27 -526.798601 3 1 iter: 5 19:08:55 -3.85 -2.88 -526.750860 3 1 iter: 6 19:09:49 -4.31 -2.99 -526.747577 2 1 iter: 7 19:10:43 -4.36 -3.11 -526.748232 2 1 iter: 8 19:11:37 -4.55 -3.30 -526.746192 3 1 iter: 9 19:12:31 -4.72 -3.30 -526.748032 3 1 iter: 10 19:13:25 -4.41 -2.98 -526.765991 2 1 iter: 11 19:14:20 -5.05 -3.06 -526.753411 3 1 iter: 12 19:15:14 -4.93 -3.22 -526.753381 2 1 iter: 13 19:16:08 -4.86 -3.30 -526.743220 2 1 iter: 14 19:17:02 -5.25 -3.90 -526.744303 2 1 iter: 15 19:17:56 -5.61 -3.79 -526.743517 2 1 iter: 16 19:18:50 -5.81 -4.00 -526.744366 2 1 iter: 17 19:19:44 -6.19 -3.96 -526.742962 2 1 iter: 18 19:20:38 -6.32 -4.16 -526.744301 2 1 iter: 19 19:21:32 -6.20 -4.09 -526.742795 2 1 iter: 20 19:22:26 -6.61 -4.28 -526.743323 2 1 iter: 21 19:23:20 -6.84 -4.36 -526.743055 2 1 iter: 22 19:24:14 -7.03 -4.37 -526.743885 2 1 iter: 23 19:25:09 -7.03 -4.16 -526.742949 2 1 iter: 24 19:26:03 -7.32 -4.42 -526.743639 2 1 iter: 25 19:26:57 -7.94 -4.58 -526.743322 2 1 Converged after 25 iterations. Dipole moment: (-66.187672, -39.487744, -0.278194) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +422.001127 Potential: -581.672033 External: +0.000000 XC: -389.797480 Entropy (-ST): -1.659006 Local: +23.554568 -------------------------- Free energy: -527.572826 Extrapolated: -526.743322 Dipole-layer corrected work functions: 5.684109, 6.528126 eV Fermi level: -6.10612 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19925 0.47823 0 334 -6.15773 0.41749 0 335 -6.07277 0.27827 0 336 -6.04030 0.22743 1 333 -6.19627 0.47418 1 334 -6.12174 0.35932 1 335 -6.09081 0.30787 1 336 -6.02378 0.20337 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00214 0.01024 -0.30567 1 O -0.00984 -0.02818 0.52454 2 O -0.45386 -0.00377 -0.65848 3 O 0.45545 -0.00209 -0.65896 4 O -0.00661 0.00474 0.03140 5 O -0.04519 0.10581 0.51349 6 O 0.00854 0.02635 -0.06573 7 O -0.01078 0.01474 -0.06411 8 O 0.10244 -0.03064 0.01695 9 O -0.00663 -0.05766 0.03394 10 O 0.00470 -0.01764 0.04357 11 O 0.00463 -0.01548 0.08849 12 O 0.15537 -0.00755 0.01600 13 O 0.01853 0.11434 0.36128 14 O -0.00611 0.01049 -0.35758 15 O -0.00208 0.00738 0.53633 16 O -0.45173 0.00529 -0.66238 17 O 0.45124 0.00430 -0.66081 18 O -0.00220 0.02019 0.06410 19 O -0.01715 -0.00329 0.54308 20 O -0.04853 -0.01454 -0.00530 21 O 0.04155 -0.01042 -0.01821 22 O -0.05710 -0.05104 -0.04975 23 O -0.01022 -0.02177 0.08942 24 O 0.00826 -0.02078 -0.06302 25 O -0.02125 -0.00353 0.05121 26 O -0.18038 -0.12516 -0.21177 27 O 0.00477 0.17256 0.10316 28 O -0.00703 0.00082 -0.34593 29 O 0.00168 -0.00658 0.41721 30 O -0.44988 0.00003 -0.66232 31 O 0.45484 -0.00134 -0.66276 32 O 0.00342 -0.01704 -0.00459 33 O -0.01243 0.04458 0.38081 34 O -0.02115 -0.00045 -0.00854 35 O 0.01124 0.00030 -0.01169 36 O -0.12551 -0.06161 0.00219 37 O 0.06934 0.12638 0.18876 38 O -0.01526 -0.02889 0.02160 39 O 0.01218 -0.02388 0.07074 40 O 0.01763 0.01707 -0.09767 41 O -0.20592 0.04233 -0.04994 42 O 0.29497 0.06007 0.03494 43 O -0.00132 0.00320 1.43071 44 O 0.00411 -0.00421 1.40583 45 O -0.00001 -0.00760 1.40142 46 Ru -0.00290 -0.00335 1.61657 47 Ru -0.00038 0.02591 -2.40208 48 Ru 0.03055 0.17276 0.02238 49 Ru 0.03149 0.02024 -0.25216 50 Ru 0.01064 -0.03096 0.05669 51 Ru -0.00639 -0.01885 0.01542 52 Ru 0.31425 -0.11459 -0.10024 53 Ru -0.09267 -0.15689 -0.12234 54 Ru -0.00035 0.00640 1.64510 55 Ru -0.00346 0.00318 -2.34892 56 Ru 0.01183 -0.11376 0.24893 57 Ru 0.00441 -0.02354 -0.26962 58 Ru -0.01219 -0.02716 -0.04210 59 Ru 0.01824 -0.01847 -0.00166 60 Ru -0.36937 0.23931 -0.17717 61 Ru -0.00044 -0.00451 1.63949 62 Ru -0.00342 -0.02035 -2.36729 63 Ru 0.00022 0.03912 0.21213 64 Ru 0.03539 -0.03858 -0.31456 65 Ru -0.03157 -0.01370 -0.02766 66 Ru -0.00203 0.04134 -0.02621 67 Ru 0.02371 0.32164 -0.12483 68 O -0.25015 0.03411 -0.28265 69 O 0.10714 -0.12246 -0.01807 70 O -0.05067 -0.25232 0.05039 71 Ti 0.10508 0.07250 -0.09354 72 Ti 0.11025 -0.00924 0.09507 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O Ti Ti O O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.200321 0.034764 20.159724 ( 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 0.014982 -0.051632 23.386237 ( 0.0000, 0.0000, 0.0000) 9 O 3.181752 -0.034144 22.779541 ( 0.0000, 0.0000, 0.0000) 10 O 1.234715 1.567192 21.452655 ( 0.0000, 0.0000, 0.0000) 11 O 5.154749 1.573672 21.466794 ( 0.0000, 0.0000, 0.0000) 12 O -0.012728 -0.041077 25.695929 ( 0.0000, 0.0000, 0.0000) 13 O 4.405749 1.535250 24.590780 ( 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 3.197015 3.088337 20.188736 ( 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 0.048849 3.153226 23.429895 ( 0.0000, 0.0000, 0.0000) 23 O 3.182678 3.163340 22.768642 ( 0.0000, 0.0000, 0.0000) 24 O 1.248455 4.674742 21.411696 ( 0.0000, 0.0000, 0.0000) 25 O 5.149982 4.675838 21.420411 ( 0.0000, 0.0000, 0.0000) 26 O 0.028797 3.117099 25.939194 ( 0.0000, 0.0000, 0.0000) 27 O 4.235499 4.756849 24.791604 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196794 6.215775 20.162906 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.066919 6.203635 23.399243 ( 0.0000, 0.0000, 0.0000) 37 O 3.175881 6.236591 22.636515 ( 0.0000, 0.0000, 0.0000) 38 O 1.241266 7.782850 21.396129 ( 0.0000, 0.0000, 0.0000) 39 O 5.143958 7.774761 21.409374 ( 0.0000, 0.0000, 0.0000) 40 O 0.175760 6.084039 25.913451 ( 0.0000, 0.0000, 0.0000) 41 O 4.507395 7.707948 24.779910 ( 0.0000, 0.0000, 0.0000) 42 O 1.998788 7.642101 24.795633 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.006000 0.006263 21.448988 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190251 1.543054 21.481681 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196206 -0.049971 24.860736 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006301 1.551086 24.683323 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003984 3.121452 21.445948 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191778 4.636089 21.409315 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.155029 2.990270 24.881314 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002071 6.230243 21.430029 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190247 7.829923 21.390009 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.076551 7.679811 24.739730 ( 0.0000, 0.0000, 0.0000) 68 O 2.978220 3.431171 26.502721 ( 0.0000, 0.0000, 0.0000) 69 O 3.195590 -0.009977 26.571037 ( 0.0000, 0.0000, 0.0000) 70 O 1.962031 1.498141 24.694466 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.332194 6.366177 24.445908 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.245407 4.588274 24.937107 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:29:02 -1.86 +inf -527.722905 4 1 iter: 2 19:29:56 -1.57 -2.20 -579.241268 36 1 iter: 3 19:30:50 -1.82 -1.30 -527.173903 35 1 iter: 4 19:31:44 -2.56 -2.32 -526.923845 3 1 iter: 5 19:32:39 -3.51 -2.55 -526.800620 3 1 iter: 6 19:33:33 -3.85 -2.82 -526.784988 2 1 iter: 7 19:34:27 -3.83 -3.00 -526.775389 3 1 iter: 8 19:35:21 -4.14 -3.25 -526.770900 2 1 iter: 9 19:36:15 -4.08 -3.23 -526.816980 3 1 iter: 10 19:37:10 -4.49 -2.86 -526.777018 2 1 iter: 11 19:38:04 -4.69 -3.45 -526.789622 3 1 iter: 12 19:38:58 -4.80 -3.05 -526.783503 3 1 iter: 13 19:39:53 -4.80 -3.29 -526.770217 3 1 iter: 14 19:40:47 -5.08 -3.63 -526.776150 3 1 iter: 15 19:41:41 -5.47 -3.67 -526.772928 2 1 iter: 16 19:42:35 -5.93 -4.05 -526.772595 2 1 iter: 17 19:43:30 -6.25 -4.11 -526.773078 2 1 iter: 18 19:44:24 -6.34 -4.15 -526.773000 2 1 iter: 19 19:45:18 -6.48 -4.03 -526.771790 2 1 iter: 20 19:46:13 -6.67 -4.01 -526.773531 2 1 iter: 21 19:47:07 -6.79 -4.19 -526.772496 2 1 iter: 22 19:48:01 -6.74 -4.42 -526.772511 2 1 iter: 23 19:48:55 -6.97 -4.52 -526.772726 2 1 iter: 24 19:49:49 -7.32 -4.62 -526.772673 2 1 iter: 25 19:50:43 -7.56 -4.58 -526.772164 2 1 Converged after 25 iterations. Dipole moment: (-66.864340, -36.790097, -0.273208) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +423.175166 Potential: -582.593497 External: +0.000000 XC: -390.076116 Entropy (-ST): -1.658083 Local: +23.551326 -------------------------- Free energy: -527.601205 Extrapolated: -526.772164 Dipole-layer corrected work functions: 5.685348, 6.514238 eV Fermi level: -6.09979 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19237 0.47747 0 334 -6.15142 0.41751 0 335 -6.06595 0.27746 0 336 -6.03396 0.22740 1 333 -6.18989 0.47409 1 334 -6.11530 0.35913 1 335 -6.08443 0.30779 1 336 -6.01747 0.20339 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00221 0.01058 -0.30747 1 O -0.00899 -0.02859 0.52242 2 O -0.45488 -0.00388 -0.65961 3 O 0.45647 -0.00228 -0.66015 4 O -0.00224 0.00727 0.00316 5 O -0.05422 0.10960 0.53826 6 O 0.00611 0.02610 -0.06412 7 O -0.00920 0.01487 -0.06350 8 O 0.06555 -0.00930 0.03732 9 O 0.03952 -0.00242 0.00827 10 O 0.00923 -0.01922 0.03501 11 O 0.02292 -0.04168 0.07957 12 O 0.13858 0.05522 0.03716 13 O 0.16136 -0.03734 0.34923 14 O -0.00634 0.01095 -0.35988 15 O -0.00248 0.00698 0.54157 16 O -0.45305 0.00541 -0.66365 17 O 0.45210 0.00452 -0.66200 18 O 0.00505 0.01997 0.06414 19 O -0.02299 -0.00950 0.54059 20 O -0.04867 -0.01623 -0.00673 21 O 0.04173 -0.01200 -0.01970 22 O -0.07983 -0.07106 -0.03391 23 O -0.02738 0.01171 0.06466 24 O 0.00315 -0.01129 -0.01576 25 O -0.02150 -0.00429 0.05533 26 O -0.18210 -0.05504 -0.13495 27 O 0.26797 0.07383 0.08027 28 O -0.00782 0.00085 -0.34714 29 O 0.00163 -0.00642 0.42170 30 O -0.45058 0.00005 -0.66332 31 O 0.45579 -0.00126 -0.66375 32 O 0.00535 -0.00250 -0.00341 33 O -0.01501 0.04519 0.38041 34 O -0.02182 0.00101 -0.00611 35 O 0.01216 0.00116 -0.00972 36 O -0.13169 -0.01508 0.07073 37 O 0.07486 0.04292 0.26527 38 O -0.00144 -0.02230 0.02959 39 O 0.01787 -0.01731 0.06751 40 O 0.00317 -0.05472 -0.03421 41 O -0.26131 -0.27069 -0.19339 42 O 0.08780 -0.04179 0.03253 43 O -0.00059 0.00350 1.42633 44 O 0.00364 -0.00515 1.40225 45 O -0.00019 -0.00721 1.39732 46 Ru -0.00302 -0.00329 1.61633 47 Ru -0.00075 0.02474 -2.40813 48 Ru 0.02782 0.17781 0.02967 49 Ru 0.03394 0.01354 -0.24949 50 Ru 0.02646 -0.03356 0.00246 51 Ru -0.01727 -0.01692 0.02174 52 Ru 0.21004 0.14501 -0.02402 53 Ru -0.10383 -0.16179 -0.14717 54 Ru -0.00048 0.00634 1.64470 55 Ru -0.00199 0.00539 -2.35757 56 Ru 0.01247 -0.11029 0.27064 57 Ru 0.00562 -0.01802 -0.26707 58 Ru -0.01831 -0.04317 -0.06706 59 Ru 0.03578 -0.06996 -0.04659 60 Ru -0.38808 0.25863 -0.21369 61 Ru -0.00052 -0.00449 1.63876 62 Ru -0.00421 -0.02095 -2.37495 63 Ru -0.00030 0.03202 0.20562 64 Ru 0.03683 -0.03795 -0.30914 65 Ru -0.04691 -0.01957 -0.08746 66 Ru -0.01334 0.07997 -0.04937 67 Ru 0.00798 0.33328 -0.18185 68 O -0.25712 -0.01048 -0.21415 69 O 0.09513 -0.08577 0.06951 70 O 0.00286 -0.16133 0.02844 71 Ti 0.25878 0.20765 -0.17474 72 Ti -0.07272 0.02118 0.06314 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.200061 0.034850 20.161005 ( 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 0.019808 -0.054230 23.387452 ( 0.0000, 0.0000, 0.0000) 9 O 3.181208 -0.037558 22.782214 ( 0.0000, 0.0000, 0.0000) 10 O 1.234651 1.566560 21.454672 ( 0.0000, 0.0000, 0.0000) 11 O 5.154871 1.573351 21.472133 ( 0.0000, 0.0000, 0.0000) 12 O -0.006138 -0.041565 25.695837 ( 0.0000, 0.0000, 0.0000) 13 O 4.403936 1.542982 24.604927 ( 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 3.089158 20.191618 ( 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 0.048161 3.152732 23.427588 ( 0.0000, 0.0000, 0.0000) 23 O 3.181350 3.163377 22.773967 ( 0.0000, 0.0000, 0.0000) 24 O 1.248960 4.673827 21.407752 ( 0.0000, 0.0000, 0.0000) 25 O 5.149057 4.675708 21.422112 ( 0.0000, 0.0000, 0.0000) 26 O 0.021263 3.110199 25.928602 ( 0.0000, 0.0000, 0.0000) 27 O 4.225824 4.763572 24.798456 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196956 6.214699 20.163058 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.063203 6.197774 23.398911 ( 0.0000, 0.0000, 0.0000) 37 O 3.178207 6.241668 22.639626 ( 0.0000, 0.0000, 0.0000) 38 O 1.240197 7.781083 21.397024 ( 0.0000, 0.0000, 0.0000) 39 O 5.144536 7.772939 21.412951 ( 0.0000, 0.0000, 0.0000) 40 O 0.183003 6.082366 25.906246 ( 0.0000, 0.0000, 0.0000) 41 O 4.511348 7.717268 24.776765 ( 0.0000, 0.0000, 0.0000) 42 O 2.009217 7.645858 24.798604 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.005814 0.005049 21.451289 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189748 1.542237 21.482308 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207595 -0.054615 24.856610 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008773 1.548132 24.680230 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003867 3.121094 21.445046 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191870 4.637263 21.411291 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.140025 2.992619 24.873031 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001332 6.228563 21.430402 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189804 7.829886 21.389541 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.083536 7.684673 24.736253 ( 0.0000, 0.0000, 0.0000) 68 O 2.959365 3.442245 26.490812 ( 0.0000, 0.0000, 0.0000) 69 O 3.200906 -0.018344 26.567343 ( 0.0000, 0.0000, 0.0000) 70 O 1.960164 1.486995 24.696841 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.337606 6.371433 24.446185 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.248400 4.588480 24.934461 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:52:48 -2.04 +inf -530.287331 4 1 iter: 2 19:53:42 -0.82 -1.86 -746.838992 35 1 iter: 3 19:54:37 -1.32 -0.99 -533.439401 34 1 iter: 4 19:55:31 -1.64 -1.67 -527.031527 3 1 iter: 5 19:56:25 -2.17 -2.45 -527.028214 3 1 iter: 6 19:57:19 -2.67 -2.55 -526.914081 3 1 iter: 7 19:58:13 -3.07 -2.66 -526.849367 3 1 iter: 8 19:59:07 -3.33 -2.98 -526.805955 3 1 iter: 9 20:00:01 -3.52 -2.95 -526.806943 3 1 iter: 10 20:00:55 -3.64 -3.18 -526.831553 3 1 iter: 11 20:01:50 -3.93 -2.99 -526.798965 3 1 iter: 12 20:02:44 -4.26 -3.32 -526.799302 2 1 iter: 13 20:03:38 -4.42 -3.41 -526.801028 2 1 iter: 14 20:04:32 -4.61 -3.61 -526.797928 2 1 iter: 15 20:05:26 -4.98 -3.74 -526.797677 2 1 iter: 16 20:06:20 -5.03 -3.58 -526.802220 2 1 iter: 17 20:07:14 -5.42 -3.55 -526.799348 2 1 iter: 18 20:08:08 -5.56 -3.87 -526.797470 2 1 iter: 19 20:09:02 -5.86 -4.00 -526.799616 2 1 iter: 20 20:09:57 -6.15 -4.07 -526.798567 2 1 iter: 21 20:10:51 -6.37 -4.21 -526.798666 2 1 iter: 22 20:11:45 -6.41 -4.23 -526.798407 2 1 iter: 23 20:12:40 -6.55 -4.38 -526.799407 2 1 iter: 24 20:13:34 -6.82 -4.21 -526.798613 2 1 iter: 25 20:14:28 -6.94 -4.49 -526.798672 2 1 iter: 26 20:15:22 -6.82 -4.66 -526.798789 2 1 iter: 27 20:16:17 -7.30 -4.56 -526.798825 2 1 iter: 28 20:17:11 -7.58 -4.96 -526.798659 2 1 Converged after 28 iterations. Dipole moment: (-66.976786, -35.142647, -0.273044) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +424.272064 Potential: -583.476333 External: +0.000000 XC: -390.330970 Entropy (-ST): -1.655257 Local: +23.564209 -------------------------- Free energy: -527.626287 Extrapolated: -526.798659 Dipole-layer corrected work functions: 5.684450, 6.512842 eV Fermi level: -6.09865 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19247 0.47917 0 334 -6.15082 0.41837 0 335 -6.06410 0.27632 0 336 -6.03211 0.22636 1 333 -6.18863 0.47394 1 334 -6.11480 0.36020 1 335 -6.08348 0.30810 1 336 -6.01657 0.20374 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00252 0.00992 -0.30725 1 O -0.00844 -0.02879 0.52353 2 O -0.45412 -0.00355 -0.65993 3 O 0.45559 -0.00202 -0.66056 4 O 0.00296 0.00733 -0.02126 5 O -0.05996 0.11022 0.55781 6 O 0.00514 0.02654 -0.05975 7 O -0.00852 0.01636 -0.06014 8 O 0.02064 0.01018 0.02842 9 O 0.08256 0.04146 -0.00963 10 O 0.00928 -0.01885 0.02091 11 O 0.02330 -0.05925 0.07811 12 O 0.10261 0.08979 0.04017 13 O 0.20758 -0.06048 0.27294 14 O -0.00624 0.00965 -0.35988 15 O -0.00283 0.00707 0.54697 16 O -0.45237 0.00522 -0.66406 17 O 0.45117 0.00439 -0.66246 18 O 0.01217 0.00756 0.04677 19 O -0.02824 -0.01769 0.53617 20 O -0.04845 -0.01799 -0.00576 21 O 0.04154 -0.01375 -0.01942 22 O -0.07796 -0.07906 -0.04031 23 O -0.04903 0.04858 0.03847 24 O 0.00016 0.00438 0.01377 25 O -0.01430 -0.00772 0.04190 26 O -0.18008 -0.01430 -0.00152 27 O 0.44476 0.00527 0.05570 28 O -0.00822 0.00230 -0.34667 29 O 0.00178 -0.00722 0.42636 30 O -0.44958 -0.00012 -0.66366 31 O 0.45502 -0.00128 -0.66407 32 O 0.00803 0.01329 0.00413 33 O -0.01793 0.04639 0.37548 34 O -0.02233 0.00239 -0.00181 35 O 0.01329 0.00148 -0.00572 36 O -0.10468 0.05937 0.06585 37 O 0.06009 -0.03232 0.18940 38 O 0.00397 -0.02169 0.02892 39 O 0.01534 -0.00856 0.03996 40 O -0.05692 -0.05174 -0.01060 41 O -0.09997 -0.40817 -0.20568 42 O -0.08457 -0.12018 0.00222 43 O -0.00019 0.00433 1.42994 44 O 0.00308 -0.00557 1.40601 45 O -0.00022 -0.00804 1.40054 46 Ru -0.00299 -0.00294 1.61570 47 Ru -0.00046 0.02387 -2.40142 48 Ru 0.02659 0.18159 0.03322 49 Ru 0.03460 0.01179 -0.24660 50 Ru 0.02796 -0.02782 -0.03292 51 Ru -0.01495 -0.01621 0.02917 52 Ru 0.05224 0.30386 0.07810 53 Ru -0.08843 -0.08549 -0.09749 54 Ru -0.00063 0.00655 1.64390 55 Ru -0.00120 0.00662 -2.35201 56 Ru 0.01314 -0.10632 0.28767 57 Ru 0.00665 -0.01465 -0.26721 58 Ru -0.01806 -0.04832 -0.05316 59 Ru 0.03726 -0.07961 -0.05440 60 Ru -0.27258 0.12831 -0.21696 61 Ru -0.00056 -0.00508 1.63793 62 Ru -0.00474 -0.02080 -2.36835 63 Ru -0.00122 0.02726 0.20553 64 Ru 0.03663 -0.03813 -0.30397 65 Ru -0.04703 -0.02323 -0.08773 66 Ru -0.01287 0.08542 -0.04214 67 Ru 0.01408 0.18721 -0.16037 68 O -0.28068 0.00816 -0.17239 69 O 0.10325 -0.07557 0.07431 70 O 0.04069 -0.09187 -0.00345 71 Ti 0.28016 0.21549 -0.16786 72 Ti -0.17924 0.06476 0.03185 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.199758 0.035127 20.161916 ( 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 0.025289 -0.056412 23.389487 ( 0.0000, 0.0000, 0.0000) 9 O 3.182992 -0.039747 22.784739 ( 0.0000, 0.0000, 0.0000) 10 O 1.235027 1.565261 21.457344 ( 0.0000, 0.0000, 0.0000) 11 O 5.155505 1.571277 21.479466 ( 0.0000, 0.0000, 0.0000) 12 O 0.003927 -0.039652 25.696911 ( 0.0000, 0.0000, 0.0000) 13 O 4.406274 1.551641 24.630283 ( 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 3.197154 3.090147 20.195594 ( 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 0.043866 3.147698 23.422749 ( 0.0000, 0.0000, 0.0000) 23 O 3.179057 3.164044 22.780491 ( 0.0000, 0.0000, 0.0000) 24 O 1.249371 4.672905 21.403861 ( 0.0000, 0.0000, 0.0000) 25 O 5.147749 4.675340 21.425168 ( 0.0000, 0.0000, 0.0000) 26 O 0.007148 3.100012 25.917508 ( 0.0000, 0.0000, 0.0000) 27 O 4.230529 4.770938 24.805557 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197363 6.214001 20.163279 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.054351 6.196393 23.398883 ( 0.0000, 0.0000, 0.0000) 37 O 3.183025 6.246819 22.645776 ( 0.0000, 0.0000, 0.0000) 38 O 1.239363 7.778661 21.398691 ( 0.0000, 0.0000, 0.0000) 39 O 5.145476 7.771091 21.417533 ( 0.0000, 0.0000, 0.0000) 40 O 0.184867 6.083727 25.899404 ( 0.0000, 0.0000, 0.0000) 41 O 4.511412 7.718676 24.768643 ( 0.0000, 0.0000, 0.0000) 42 O 2.019124 7.648837 24.801260 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004783 0.003056 21.453000 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189142 1.541004 21.483658 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.221717 -0.053718 24.855443 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.013744 1.543652 24.674231 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003237 3.119393 21.443340 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192957 4.636860 21.411995 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.117569 3.000455 24.856593 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000651 6.226292 21.429595 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189257 7.831920 21.388173 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.089829 7.694555 24.728634 ( 0.0000, 0.0000, 0.0000) 68 O 2.936055 3.448726 26.473567 ( 0.0000, 0.0000, 0.0000) 69 O 3.209406 -0.028230 26.565142 ( 0.0000, 0.0000, 0.0000) 70 O 1.958930 1.472953 24.698970 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.346056 6.375669 24.442122 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.249016 4.591231 24.935635 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:19:16 -1.82 +inf -528.915553 4 1 iter: 2 20:20:11 -1.18 -2.00 -650.158921 37 1 iter: 3 20:21:05 -1.49 -1.10 -527.360402 32 1 iter: 4 20:21:59 -2.17 -2.22 -526.896646 2 1 iter: 5 20:22:54 -2.65 -2.75 -526.913098 3 1 iter: 6 20:23:48 -3.25 -2.85 -526.879281 3 1 iter: 7 20:24:43 -3.71 -2.91 -526.856935 2 1 iter: 8 20:25:37 -3.78 -3.12 -526.832059 3 1 iter: 9 20:26:31 -4.01 -2.97 -526.845831 3 1 iter: 10 20:27:25 -4.11 -3.19 -526.846363 2 1 iter: 11 20:28:19 -4.31 -3.18 -526.831267 3 1 iter: 12 20:29:13 -4.68 -3.28 -526.835057 2 1 iter: 13 20:30:07 -4.74 -3.44 -526.839108 3 1 iter: 14 20:31:02 -4.94 -3.47 -526.837463 3 1 iter: 15 20:31:56 -5.08 -3.45 -526.832231 2 1 iter: 16 20:32:50 -5.26 -3.55 -526.836602 2 1 iter: 17 20:33:44 -5.62 -3.68 -526.833216 2 1 iter: 18 20:34:38 -5.79 -4.01 -526.832585 2 1 iter: 19 20:35:32 -6.25 -4.02 -526.834039 2 1 iter: 20 20:36:27 -6.43 -4.04 -526.833490 2 1 iter: 21 20:37:21 -6.68 -4.18 -526.832753 2 1 iter: 22 20:38:15 -6.91 -4.12 -526.833433 2 1 iter: 23 20:39:09 -6.86 -4.31 -526.833976 2 1 iter: 24 20:40:04 -6.80 -4.18 -526.832791 2 1 iter: 25 20:40:58 -6.94 -4.30 -526.833609 2 1 iter: 26 20:41:52 -7.10 -4.44 -526.833417 2 1 iter: 27 20:42:47 -7.20 -4.52 -526.833575 2 1 iter: 28 20:43:41 -7.22 -4.58 -526.833229 2 1 iter: 29 20:44:35 -7.49 -4.72 -526.833566 2 1 Converged after 29 iterations. Dipole moment: (-66.464172, -33.997751, -0.274809) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +426.019722 Potential: -584.929230 External: +0.000000 XC: -390.689947 Entropy (-ST): -1.651931 Local: +23.591854 -------------------------- Free energy: -527.659532 Extrapolated: -526.833566 Dipole-layer corrected work functions: 5.683563, 6.517310 eV Fermi level: -6.10044 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19528 0.48054 0 334 -6.15382 0.42026 0 335 -6.06519 0.27519 0 336 -6.03262 0.22445 1 333 -6.18980 0.47309 1 334 -6.11663 0.36026 1 335 -6.08498 0.30763 1 336 -6.01910 0.20478 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00296 0.00743 -0.30662 1 O -0.00813 -0.02966 0.52536 2 O -0.45513 -0.00331 -0.65829 3 O 0.45627 -0.00190 -0.65900 4 O 0.00680 0.01256 -0.04368 5 O -0.06292 0.10748 0.57262 6 O 0.00411 0.02781 -0.05510 7 O -0.00757 0.01970 -0.05562 8 O -0.02741 0.02569 -0.00971 9 O 0.11285 0.06907 -0.01547 10 O 0.00721 -0.02212 -0.00222 11 O -0.00997 -0.06681 0.05621 12 O 0.05290 0.07452 0.02800 13 O 0.06278 -0.01524 0.05848 14 O -0.00593 0.00638 -0.35960 15 O -0.00335 0.00715 0.55126 16 O -0.45321 0.00512 -0.66258 17 O 0.45197 0.00443 -0.66110 18 O 0.01660 -0.01954 0.01541 19 O -0.03460 -0.03008 0.52808 20 O -0.04905 -0.01971 -0.00387 21 O 0.04179 -0.01579 -0.01779 22 O -0.03753 -0.06075 -0.02935 23 O -0.07780 0.09199 -0.01717 24 O -0.00742 0.01499 0.03799 25 O 0.00324 -0.01575 0.00651 26 O -0.11562 0.05196 0.06947 27 O 0.33189 -0.10353 0.00311 28 O -0.00836 0.00544 -0.34649 29 O 0.00215 -0.00788 0.42873 30 O -0.45030 -0.00036 -0.66210 31 O 0.45598 -0.00127 -0.66245 32 O 0.01059 0.02659 0.01608 33 O -0.02200 0.04598 0.36241 34 O -0.02315 0.00371 0.00174 35 O 0.01514 0.00113 -0.00164 36 O -0.03696 0.07573 0.02633 37 O 0.02035 -0.09539 -0.02831 38 O 0.00305 -0.02440 0.02048 39 O 0.00381 0.00169 -0.01970 40 O -0.04384 -0.02232 0.02477 41 O 0.24109 -0.26105 -0.17491 42 O -0.19352 -0.11835 -0.03425 43 O -0.00013 0.00525 1.43359 44 O 0.00237 -0.00628 1.41026 45 O -0.00004 -0.00895 1.40378 46 Ru -0.00283 -0.00316 1.61932 47 Ru 0.00069 0.02209 -2.39647 48 Ru 0.02566 0.18742 0.02426 49 Ru 0.03468 0.01246 -0.24929 50 Ru 0.02333 -0.01322 -0.05941 51 Ru 0.00009 -0.01301 0.02403 52 Ru -0.19179 0.32265 0.14335 53 Ru -0.01981 0.09366 0.04628 54 Ru -0.00089 0.00667 1.64693 55 Ru -0.00083 0.00872 -2.34605 56 Ru 0.01371 -0.10127 0.30169 57 Ru 0.00888 -0.01096 -0.27405 58 Ru -0.00437 -0.03565 -0.00474 59 Ru 0.01490 -0.03430 -0.04172 60 Ru 0.03650 -0.09567 -0.17919 61 Ru -0.00052 -0.00502 1.64140 62 Ru -0.00503 -0.02031 -2.36307 63 Ru -0.00325 0.02187 0.20603 64 Ru 0.03537 -0.03756 -0.30367 65 Ru -0.02639 -0.02586 -0.04088 66 Ru -0.00298 0.04028 0.00617 67 Ru 0.05129 -0.08973 -0.07126 68 O -0.32856 0.04278 -0.07901 69 O 0.09046 -0.06232 0.12343 70 O 0.08171 0.08727 -0.03694 71 Ti 0.18781 0.09918 -0.04475 72 Ti -0.19144 0.07765 -0.01361 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.199770 0.035449 20.161676 ( 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 0.027462 -0.057205 23.390060 ( 0.0000, 0.0000, 0.0000) 9 O 3.185229 -0.040054 22.785769 ( 0.0000, 0.0000, 0.0000) 10 O 1.235173 1.564410 21.458486 ( 0.0000, 0.0000, 0.0000) 11 O 5.155505 1.569548 21.483755 ( 0.0000, 0.0000, 0.0000) 12 O 0.008957 -0.038071 25.697614 ( 0.0000, 0.0000, 0.0000) 13 O 4.407807 1.554933 24.640133 ( 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 3.197484 3.090272 20.197691 ( 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 0.042459 3.146061 23.420905 ( 0.0000, 0.0000, 0.0000) 23 O 3.176647 3.166045 22.783143 ( 0.0000, 0.0000, 0.0000) 24 O 1.249511 4.672734 21.402600 ( 0.0000, 0.0000, 0.0000) 25 O 5.147240 4.674930 21.426432 ( 0.0000, 0.0000, 0.0000) 26 O 0.000147 3.097637 25.913172 ( 0.0000, 0.0000, 0.0000) 27 O 4.234057 4.772697 24.809569 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197685 6.214005 20.163650 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.051267 6.194868 23.399705 ( 0.0000, 0.0000, 0.0000) 37 O 3.184931 6.247546 22.648514 ( 0.0000, 0.0000, 0.0000) 38 O 1.238867 7.777172 21.399709 ( 0.0000, 0.0000, 0.0000) 39 O 5.145940 7.770127 21.419262 ( 0.0000, 0.0000, 0.0000) 40 O 0.187673 6.081790 25.895900 ( 0.0000, 0.0000, 0.0000) 41 O 4.517018 7.716225 24.762631 ( 0.0000, 0.0000, 0.0000) 42 O 2.020937 7.647690 24.802156 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004106 0.001999 21.452973 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188792 1.540238 21.484605 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.224618 -0.048578 24.856308 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.016025 1.543029 24.672841 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002973 3.118240 21.442370 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193511 4.636293 21.411886 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.108690 3.000902 24.848020 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001824 6.224849 21.428376 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.188902 7.833217 21.387769 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.094369 7.697042 24.724495 ( 0.0000, 0.0000, 0.0000) 68 O 2.918411 3.455448 26.464693 ( 0.0000, 0.0000, 0.0000) 69 O 3.214449 -0.034191 26.565950 ( 0.0000, 0.0000, 0.0000) 70 O 1.959622 1.468109 24.699521 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.353961 6.381856 24.440121 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.255284 4.593001 24.934292 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:46:40 -2.40 +inf -526.921058 3 1 iter: 2 20:47:34 -2.84 -2.85 -528.092206 4 1 iter: 3 20:48:29 -3.18 -2.01 -527.003455 3 1 iter: 4 20:49:23 -3.72 -2.53 -526.851979 3 1 iter: 5 20:50:17 -4.54 -3.06 -526.848574 2 1 iter: 6 20:51:12 -4.97 -3.38 -526.848422 2 1 iter: 7 20:52:06 -4.88 -3.53 -526.851701 2 1 iter: 8 20:53:00 -5.42 -3.71 -526.849501 2 1 iter: 9 20:53:54 -5.22 -3.76 -526.855012 2 1 iter: 10 20:54:49 -5.39 -3.61 -526.849512 2 1 iter: 11 20:55:43 -5.79 -3.95 -526.850819 2 1 iter: 12 20:56:37 -6.25 -4.10 -526.851510 2 1 iter: 13 20:57:31 -6.57 -4.00 -526.851467 2 1 iter: 14 20:58:25 -6.74 -4.25 -526.850480 2 1 iter: 15 20:59:19 -6.91 -4.28 -526.851296 2 1 iter: 16 21:00:13 -7.20 -4.40 -526.850949 2 1 iter: 17 21:01:07 -7.31 -4.51 -526.850909 2 1 iter: 18 21:02:01 -7.26 -4.48 -526.851360 2 1 iter: 19 21:02:56 -7.26 -4.29 -526.851193 2 1 iter: 20 21:03:50 -7.36 -4.68 -526.850608 2 1 iter: 21 21:04:44 -7.68 -4.59 -526.850981 2 1 Converged after 21 iterations. Dipole moment: (-66.146633, -33.780742, -0.277705) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +427.034241 Potential: -585.769973 External: +0.000000 XC: -390.891454 Entropy (-ST): -1.651346 Local: +23.601878 -------------------------- Free energy: -527.676653 Extrapolated: -526.850981 Dipole-layer corrected work functions: 5.684127, 6.526660 eV Fermi level: -6.10539 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.20020 0.48049 0 334 -6.15891 0.42046 0 335 -6.06927 0.27378 0 336 -6.03731 0.22405 1 333 -6.19420 0.47233 1 334 -6.12142 0.35999 1 335 -6.08973 0.30729 1 336 -6.02453 0.20546 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00316 0.00576 -0.30696 1 O -0.00823 -0.03021 0.52800 2 O -0.45510 -0.00335 -0.65854 3 O 0.45613 -0.00195 -0.65931 4 O 0.00661 0.01012 -0.03184 5 O -0.06347 0.10536 0.57443 6 O 0.00365 0.02928 -0.05354 7 O -0.00714 0.02200 -0.05427 8 O -0.03424 0.03181 -0.02328 9 O 0.10229 0.07245 -0.00821 10 O 0.01073 -0.02529 -0.01185 11 O -0.02394 -0.05423 0.02913 12 O 0.02906 0.02814 0.01093 13 O -0.00799 0.00869 0.00689 14 O -0.00576 0.00503 -0.35934 15 O -0.00350 0.00746 0.55395 16 O -0.45309 0.00503 -0.66285 17 O 0.45187 0.00440 -0.66149 18 O 0.01573 -0.03370 -0.00128 19 O -0.03831 -0.03721 0.52743 20 O -0.04997 -0.02018 -0.00276 21 O 0.04277 -0.01672 -0.01697 22 O -0.02479 -0.06611 -0.03319 23 O -0.07672 0.07655 -0.02810 24 O -0.01283 0.01093 0.03928 25 O 0.00924 -0.02087 -0.01113 26 O -0.09808 0.04115 0.08204 27 O 0.19106 -0.10404 -0.02030 28 O -0.00842 0.00655 -0.34643 29 O 0.00203 -0.00791 0.43047 30 O -0.45015 -0.00036 -0.66240 31 O 0.45576 -0.00123 -0.66272 32 O 0.01023 0.02823 0.01402 33 O -0.02512 0.04416 0.35233 34 O -0.02333 0.00358 0.00241 35 O 0.01616 0.00084 0.00001 36 O -0.02016 0.08507 -0.02091 37 O 0.01046 -0.09726 -0.12637 38 O 0.00230 -0.02650 0.01352 39 O -0.00232 0.00309 -0.04522 40 O -0.06337 0.02266 0.02277 41 O 0.28389 -0.05476 -0.13727 42 O -0.12529 -0.06071 -0.05345 43 O -0.00050 0.00583 1.43146 44 O 0.00224 -0.00683 1.40849 45 O 0.00005 -0.00950 1.40121 46 Ru -0.00286 -0.00328 1.61851 47 Ru 0.00114 0.02102 -2.39883 48 Ru 0.02584 0.19174 0.01317 49 Ru 0.03478 0.01339 -0.25278 50 Ru 0.01091 -0.00490 -0.04748 51 Ru 0.01282 -0.00526 0.01530 52 Ru -0.20561 0.16569 0.14668 53 Ru 0.01972 0.14355 0.09936 54 Ru -0.00105 0.00650 1.64582 55 Ru -0.00082 0.00992 -2.34661 56 Ru 0.01430 -0.10207 0.30685 57 Ru 0.00928 -0.01052 -0.27983 58 Ru 0.00243 -0.02814 0.02407 59 Ru -0.00623 0.01222 -0.02693 60 Ru 0.15902 -0.05180 -0.06788 61 Ru -0.00038 -0.00469 1.64066 62 Ru -0.00454 -0.02001 -2.36506 63 Ru -0.00336 0.02065 0.20675 64 Ru 0.03465 -0.03587 -0.30642 65 Ru -0.00764 -0.01921 -0.00192 66 Ru 0.00976 0.00293 0.03533 67 Ru 0.06026 -0.17199 -0.00742 68 O -0.35984 0.03871 -0.18586 69 O 0.09458 -0.04194 0.12382 70 O 0.03567 0.14926 -0.06572 71 Ti 0.12270 -0.02523 0.01557 72 Ti -0.12669 0.06685 -0.01684 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru 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 3.199867 0.035981 20.161296 ( 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 0.030747 -0.058363 23.390515 ( 0.0000, 0.0000, 0.0000) 9 O 3.189148 -0.040296 22.787622 ( 0.0000, 0.0000, 0.0000) 10 O 1.235435 1.562879 21.460091 ( 0.0000, 0.0000, 0.0000) 11 O 5.155071 1.566770 21.490616 ( 0.0000, 0.0000, 0.0000) 12 O 0.016673 -0.036361 25.698367 ( 0.0000, 0.0000, 0.0000) 13 O 4.408926 1.560506 24.653687 ( 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 3.198097 3.090015 20.200865 ( 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 0.041020 3.143998 23.418129 ( 0.0000, 0.0000, 0.0000) 23 O 3.172107 3.169754 22.787166 ( 0.0000, 0.0000, 0.0000) 24 O 1.249624 4.672482 21.400727 ( 0.0000, 0.0000, 0.0000) 25 O 5.146583 4.674049 21.427968 ( 0.0000, 0.0000, 0.0000) 26 O -0.010874 3.094764 25.906724 ( 0.0000, 0.0000, 0.0000) 27 O 4.236141 4.774957 24.816235 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198254 6.214155 20.164334 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.047466 6.191658 23.400391 ( 0.0000, 0.0000, 0.0000) 37 O 3.187516 6.247938 22.650724 ( 0.0000, 0.0000, 0.0000) 38 O 1.237937 7.774515 21.401304 ( 0.0000, 0.0000, 0.0000) 39 O 5.146577 7.768463 21.421376 ( 0.0000, 0.0000, 0.0000) 40 O 0.193394 6.077918 25.889677 ( 0.0000, 0.0000, 0.0000) 41 O 4.530281 7.715843 24.752857 ( 0.0000, 0.0000, 0.0000) 42 O 2.024231 7.645820 24.803137 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003263 0.000422 21.452899 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188444 1.539077 21.486091 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.227411 -0.041758 24.858200 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.018754 1.543745 24.672525 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002732 3.116428 21.441344 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193898 4.636342 21.411989 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.097660 3.000677 24.836677 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.003371 6.222446 21.426885 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.188541 7.834540 21.387892 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.103103 7.697996 24.719086 ( 0.0000, 0.0000, 0.0000) 68 O 2.885159 3.469140 26.447176 ( 0.0000, 0.0000, 0.0000) 69 O 3.223270 -0.044306 26.567792 ( 0.0000, 0.0000, 0.0000) 70 O 1.960180 1.462155 24.699609 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.367610 6.391818 24.438417 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.267717 4.595714 24.930562 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:06:49 -2.02 +inf -527.565264 4 1 iter: 2 21:07:43 -1.69 -2.24 -571.563307 35 1 iter: 3 21:08:38 -1.95 -1.35 -526.971233 37 1 iter: 4 21:09:32 -2.71 -2.56 -526.926202 3 1 iter: 5 21:10:27 -3.51 -2.79 -526.877024 3 1 iter: 6 21:11:21 -3.88 -3.09 -526.873047 2 1 iter: 7 21:12:15 -4.09 -3.24 -526.872636 2 1 iter: 8 21:13:10 -4.38 -3.35 -526.876781 2 1 iter: 9 21:14:04 -4.89 -3.46 -526.869804 3 1 iter: 10 21:14:59 -4.75 -3.17 -526.880351 3 1 iter: 11 21:15:53 -4.83 -3.21 -526.881783 3 1 iter: 12 21:16:48 -4.98 -3.40 -526.882261 2 1 iter: 13 21:17:42 -5.20 -3.35 -526.873641 2 1 iter: 14 21:18:37 -5.61 -3.93 -526.875378 2 1 iter: 15 21:19:31 -5.65 -3.77 -526.872210 2 1 iter: 16 21:20:25 -6.16 -4.03 -526.872814 2 1 iter: 17 21:21:20 -6.42 -4.16 -526.872538 2 1 iter: 18 21:22:14 -6.63 -4.25 -526.872943 2 1 iter: 19 21:23:08 -6.84 -4.14 -526.872673 2 1 iter: 20 21:24:03 -6.74 -4.37 -526.874525 2 1 iter: 21 21:24:57 -7.12 -4.08 -526.873186 2 1 iter: 22 21:25:52 -7.32 -4.68 -526.873316 2 1 iter: 23 21:26:46 -7.34 -4.76 -526.873424 2 1 iter: 24 21:27:41 -7.66 -4.55 -526.873351 2 1 Converged after 24 iterations. Dipole moment: (-65.705841, -33.261562, -0.279176) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +428.732777 Potential: -587.160727 External: +0.000000 XC: -391.227292 Entropy (-ST): -1.649624 Local: +23.606702 -------------------------- Free energy: -527.698163 Extrapolated: -526.873351 Dipole-layer corrected work functions: 5.684179, 6.531176 eV Fermi level: -6.10768 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.20290 0.48104 0 334 -6.16098 0.42013 0 335 -6.07048 0.27204 0 336 -6.03925 0.22353 1 333 -6.19556 0.47105 1 334 -6.12397 0.36042 1 335 -6.09198 0.30723 1 336 -6.02762 0.20660 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00351 0.00293 -0.30677 1 O -0.00834 -0.03118 0.53204 2 O -0.45458 -0.00323 -0.65886 3 O 0.45554 -0.00185 -0.65968 4 O 0.00517 0.00372 -0.01240 5 O -0.06440 0.10281 0.57767 6 O 0.00347 0.03160 -0.05233 7 O -0.00706 0.02511 -0.05327 8 O -0.03016 0.03832 -0.03964 9 O 0.07573 0.07255 -0.00765 10 O 0.01421 -0.03188 -0.02144 11 O -0.02053 -0.01838 -0.02891 12 O -0.00277 -0.03218 -0.01586 13 O -0.08750 0.00913 0.00703 14 O -0.00572 0.00401 -0.35860 15 O -0.00368 0.00834 0.55755 16 O -0.45252 0.00485 -0.66307 17 O 0.45129 0.00436 -0.66193 18 O 0.01312 -0.04313 -0.02460 19 O -0.04305 -0.04739 0.52868 20 O -0.05113 -0.02099 -0.00024 21 O 0.04410 -0.01810 -0.01407 22 O -0.01481 -0.06429 -0.01993 23 O -0.06684 0.05417 -0.04399 24 O -0.01997 0.00641 0.03869 25 O 0.01254 -0.02592 -0.03020 26 O -0.10177 0.00960 0.11762 27 O 0.03566 -0.09521 -0.04246 28 O -0.00848 0.00736 -0.34586 29 O 0.00164 -0.00811 0.43357 30 O -0.44959 -0.00050 -0.66272 31 O 0.45496 -0.00133 -0.66300 32 O 0.00867 0.02749 0.00243 33 O -0.02837 0.03918 0.34086 34 O -0.02322 0.00313 0.00294 35 O 0.01722 0.00047 0.00268 36 O 0.00048 0.08908 -0.06697 37 O 0.00061 -0.09641 -0.19149 38 O 0.00899 -0.02488 0.00493 39 O -0.00995 0.00364 -0.07411 40 O -0.08288 0.04756 0.01990 41 O 0.27057 0.13590 -0.09160 42 O -0.01160 -0.02450 -0.07655 43 O -0.00118 0.00673 1.43003 44 O 0.00213 -0.00721 1.40737 45 O 0.00018 -0.01067 1.39907 46 Ru -0.00296 -0.00336 1.61739 47 Ru 0.00157 0.01984 -2.39898 48 Ru 0.02577 0.19801 0.00064 49 Ru 0.03553 0.01434 -0.25711 50 Ru -0.00601 0.00235 -0.02106 51 Ru 0.02583 0.00166 -0.00045 52 Ru -0.16878 -0.03046 0.13600 53 Ru 0.04868 0.13256 0.14693 54 Ru -0.00125 0.00651 1.64439 55 Ru -0.00076 0.01177 -2.34495 56 Ru 0.01555 -0.10420 0.31611 57 Ru 0.00932 -0.01006 -0.28558 58 Ru 0.00795 -0.02332 0.05051 59 Ru -0.03269 0.04971 -0.01832 60 Ru 0.27573 0.00711 -0.01533 61 Ru -0.00017 -0.00448 1.63976 62 Ru -0.00347 -0.02024 -2.36519 63 Ru -0.00276 0.01885 0.20785 64 Ru 0.03413 -0.03260 -0.30928 65 Ru 0.01291 -0.00453 0.03147 66 Ru 0.02793 -0.02657 0.06525 67 Ru 0.05393 -0.18549 0.05487 68 O -0.32771 0.02306 -0.18797 69 O 0.07622 -0.01296 0.12865 70 O -0.01000 0.17334 -0.08832 71 Ti 0.04902 -0.11965 0.04576 72 Ti 0.02069 0.03766 -0.00739 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru 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 3.200020 0.036504 20.160796 ( 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 0.033245 -0.058662 23.390303 ( 0.0000, 0.0000, 0.0000) 9 O 3.193849 -0.039240 22.788992 ( 0.0000, 0.0000, 0.0000) 10 O 1.235936 1.560954 21.461199 ( 0.0000, 0.0000, 0.0000) 11 O 5.154518 1.564046 21.496025 ( 0.0000, 0.0000, 0.0000) 12 O 0.023601 -0.035299 25.698841 ( 0.0000, 0.0000, 0.0000) 13 O 4.408962 1.565190 24.666814 ( 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 3.198848 3.089164 20.203304 ( 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 0.039173 3.140840 23.415384 ( 0.0000, 0.0000, 0.0000) 23 O 3.167108 3.173817 22.789943 ( 0.0000, 0.0000, 0.0000) 24 O 1.249381 4.672355 21.399781 ( 0.0000, 0.0000, 0.0000) 25 O 5.146162 4.672847 21.428960 ( 0.0000, 0.0000, 0.0000) 26 O -0.022703 3.092325 25.902994 ( 0.0000, 0.0000, 0.0000) 27 O 4.239873 4.775525 24.821274 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198896 6.214751 20.164883 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.043723 6.190620 23.400083 ( 0.0000, 0.0000, 0.0000) 37 O 3.189997 6.246791 22.650596 ( 0.0000, 0.0000, 0.0000) 38 O 1.237349 7.771808 21.402832 ( 0.0000, 0.0000, 0.0000) 39 O 5.147004 7.767102 21.422078 ( 0.0000, 0.0000, 0.0000) 40 O 0.196515 6.075303 25.884790 ( 0.0000, 0.0000, 0.0000) 41 O 4.544764 7.716546 24.742472 ( 0.0000, 0.0000, 0.0000) 42 O 2.027410 7.643459 24.802681 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002567 -0.001000 21.452565 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188547 1.538048 21.487381 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.227825 -0.036117 24.862057 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020732 1.545621 24.674183 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002575 3.114306 21.441060 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193799 4.636871 21.411504 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.091671 3.001629 24.825773 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004644 6.220346 21.425780 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.188705 7.835596 21.388917 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.111111 7.697468 24.714736 ( 0.0000, 0.0000, 0.0000) 68 O 2.851378 3.480538 26.429041 ( 0.0000, 0.0000, 0.0000) 69 O 3.232207 -0.053213 26.571876 ( 0.0000, 0.0000, 0.0000) 70 O 1.960545 1.459345 24.698299 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.380426 6.398698 24.436752 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.277200 4.598623 24.927933 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:29:46 -2.11 +inf -527.134174 3 1 iter: 2 21:30:40 -2.15 -2.49 -543.317580 3 1 iter: 3 21:31:35 -2.42 -1.52 -526.906334 4 1 iter: 4 21:32:29 -3.13 -2.87 -526.909532 3 1 iter: 5 21:33:23 -3.78 -2.98 -526.891812 3 1 iter: 6 21:34:17 -4.33 -3.31 -526.890644 2 1 iter: 7 21:35:12 -4.53 -3.40 -526.893070 2 1 iter: 8 21:36:06 -4.91 -3.51 -526.888221 2 1 iter: 9 21:37:00 -4.70 -3.35 -526.914533 2 1 iter: 10 21:37:55 -4.96 -3.05 -526.898003 2 1 iter: 11 21:38:49 -5.12 -3.47 -526.890556 3 1 iter: 12 21:39:43 -5.46 -3.70 -526.893059 3 1 iter: 13 21:40:37 -5.74 -3.80 -526.891247 2 1 iter: 14 21:41:32 -5.91 -4.09 -526.890326 2 1 iter: 15 21:42:26 -6.03 -4.04 -526.894150 2 1 iter: 16 21:43:21 -6.01 -3.68 -526.890460 2 1 iter: 17 21:44:19 -6.47 -4.07 -526.890593 2 1 iter: 18 21:45:14 -6.62 -4.33 -526.891805 2 1 iter: 19 21:46:08 -6.81 -4.32 -526.890721 2 1 iter: 20 21:47:02 -6.86 -4.39 -526.891194 2 1 iter: 21 21:47:56 -6.85 -4.67 -526.891422 2 1 iter: 22 21:48:50 -7.37 -4.56 -526.890675 2 1 iter: 23 21:49:45 -7.35 -4.37 -526.891083 2 1 iter: 24 21:50:39 -7.84 -4.89 -526.891282 2 1 Converged after 24 iterations. Dipole moment: (-65.174604, -32.917569, -0.278508) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +429.992562 Potential: -588.171686 External: +0.000000 XC: -391.484654 Entropy (-ST): -1.648307 Local: +23.596650 -------------------------- Free energy: -527.715435 Extrapolated: -526.891282 Dipole-layer corrected work functions: 5.684403, 6.529372 eV Fermi level: -6.10689 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.20239 0.48141 0 334 -6.15971 0.41938 0 335 -6.06979 0.27220 0 336 -6.03845 0.22352 1 333 -6.19357 0.46938 1 334 -6.12324 0.36052 1 335 -6.09118 0.30722 1 336 -6.02801 0.20828 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00377 0.00012 -0.30740 1 O -0.00850 -0.03207 0.53666 2 O -0.45471 -0.00319 -0.65895 3 O 0.45564 -0.00180 -0.65983 4 O 0.00454 -0.00345 0.01483 5 O -0.06426 0.10021 0.57868 6 O 0.00352 0.03375 -0.05195 7 O -0.00703 0.02766 -0.05316 8 O -0.01720 0.04104 -0.04311 9 O 0.04800 0.06548 -0.00052 10 O 0.01563 -0.03404 -0.02510 11 O -0.00229 0.00383 -0.06116 12 O -0.02625 -0.06684 -0.04013 13 O -0.09688 0.00167 -0.07052 14 O -0.00574 0.00318 -0.35812 15 O -0.00394 0.00913 0.55976 16 O -0.45266 0.00465 -0.66296 17 O 0.45146 0.00431 -0.66213 18 O 0.00699 -0.04301 -0.04814 19 O -0.04620 -0.05659 0.53441 20 O -0.05253 -0.02172 0.00212 21 O 0.04578 -0.01932 -0.01086 22 O -0.00979 -0.05645 0.01222 23 O -0.04248 0.03855 -0.05246 24 O -0.02764 0.00055 0.03591 25 O 0.01272 -0.02827 -0.04152 26 O -0.06535 0.01137 0.14579 27 O -0.12606 -0.06879 -0.07082 28 O -0.00846 0.00765 -0.34577 29 O 0.00103 -0.00802 0.43654 30 O -0.44974 -0.00056 -0.66275 31 O 0.45476 -0.00140 -0.66305 32 O 0.00694 0.02356 -0.00726 33 O -0.03047 0.03233 0.33334 34 O -0.02295 0.00254 0.00265 35 O 0.01793 0.00016 0.00460 36 O 0.01707 0.06488 -0.08703 37 O -0.00473 -0.08284 -0.19558 38 O 0.01584 -0.01791 -0.00229 39 O -0.01177 0.00553 -0.08858 40 O -0.07646 0.04819 0.03731 41 O 0.13841 0.24981 -0.01616 42 O 0.10924 -0.01665 -0.08852 43 O -0.00196 0.00747 1.43021 44 O 0.00216 -0.00745 1.40739 45 O 0.00040 -0.01158 1.39838 46 Ru -0.00305 -0.00353 1.61741 47 Ru 0.00194 0.01922 -2.39897 48 Ru 0.02551 0.20322 -0.00745 49 Ru 0.03591 0.01603 -0.26111 50 Ru -0.01917 0.00554 0.00739 51 Ru 0.03209 0.00287 -0.01589 52 Ru -0.08448 -0.18249 0.10105 53 Ru 0.06308 0.07310 0.15805 54 Ru -0.00140 0.00664 1.64383 55 Ru -0.00085 0.01330 -2.34348 56 Ru 0.01765 -0.10914 0.32333 57 Ru 0.00885 -0.01024 -0.28999 58 Ru 0.01159 -0.01716 0.05556 59 Ru -0.05186 0.06340 -0.02134 60 Ru 0.32150 0.03495 -0.00436 61 Ru 0.00003 -0.00434 1.63973 62 Ru -0.00221 -0.02080 -2.36585 63 Ru -0.00108 0.01936 0.20834 64 Ru 0.03361 -0.02966 -0.31237 65 Ru 0.02686 0.01291 0.04100 66 Ru 0.04155 -0.03976 0.07194 67 Ru 0.03895 -0.13205 0.08321 68 O -0.36023 0.05748 -0.19156 69 O 0.08747 -0.05969 0.12410 70 O -0.03815 0.15183 -0.08968 71 Ti -0.06318 -0.14925 0.06614 72 Ti 0.20045 -0.00666 0.00430 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru 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 3.200191 0.036894 20.160658 ( 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 0.035597 -0.058763 23.389830 ( 0.0000, 0.0000, 0.0000) 9 O 3.198145 -0.038059 22.790356 ( 0.0000, 0.0000, 0.0000) 10 O 1.236455 1.559001 21.462053 ( 0.0000, 0.0000, 0.0000) 11 O 5.154187 1.561803 21.500463 ( 0.0000, 0.0000, 0.0000) 12 O 0.029550 -0.035003 25.698780 ( 0.0000, 0.0000, 0.0000) 13 O 4.408357 1.569447 24.677297 ( 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 3.199517 3.088159 20.205073 ( 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 0.037685 3.138014 23.413364 ( 0.0000, 0.0000, 0.0000) 23 O 3.162455 3.177739 22.792174 ( 0.0000, 0.0000, 0.0000) 24 O 1.248954 4.672204 21.399032 ( 0.0000, 0.0000, 0.0000) 25 O 5.145845 4.671573 21.429502 ( 0.0000, 0.0000, 0.0000) 26 O -0.033417 3.090362 25.900649 ( 0.0000, 0.0000, 0.0000) 27 O 4.240469 4.775909 24.825468 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199506 6.215368 20.165280 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.040819 6.189391 23.399223 ( 0.0000, 0.0000, 0.0000) 37 O 3.192084 6.245358 22.649341 ( 0.0000, 0.0000, 0.0000) 38 O 1.236926 7.769275 21.404152 ( 0.0000, 0.0000, 0.0000) 39 O 5.147321 7.765853 21.422133 ( 0.0000, 0.0000, 0.0000) 40 O 0.199621 6.072705 25.880481 ( 0.0000, 0.0000, 0.0000) 41 O 4.558278 7.719592 24.733633 ( 0.0000, 0.0000, 0.0000) 42 O 2.031864 7.641038 24.801747 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002178 -0.002243 21.452565 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188840 1.537106 21.488341 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.228357 -0.033081 24.865718 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.022028 1.547222 24.676798 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002547 3.112360 21.441128 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193220 4.637835 21.410986 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.088395 3.002195 24.815821 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005520 6.218612 21.425043 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189180 7.836192 21.390313 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.118862 7.696451 24.711510 ( 0.0000, 0.0000, 0.0000) 68 O 2.817471 3.492558 26.411552 ( 0.0000, 0.0000, 0.0000) 69 O 3.241023 -0.062456 26.576128 ( 0.0000, 0.0000, 0.0000) 70 O 1.960522 1.457263 24.696667 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.391084 6.404650 24.435959 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.283894 4.600788 24.925165 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:52:44 -2.21 +inf -527.036449 3 1 iter: 2 21:53:38 -2.41 -2.64 -535.725421 3 1 iter: 3 21:54:32 -2.72 -1.62 -526.905712 3 1 iter: 4 21:55:26 -3.43 -2.99 -526.903007 3 1 iter: 5 21:56:20 -3.97 -3.27 -526.901897 3 1 iter: 6 21:57:15 -4.43 -3.36 -526.905109 3 1 iter: 7 21:58:09 -4.69 -3.41 -526.908087 2 1 iter: 8 21:59:04 -5.15 -3.45 -526.900037 3 1 iter: 9 21:59:58 -4.85 -3.11 -526.904923 2 1 iter: 10 22:00:52 -5.01 -3.76 -526.907983 2 1 iter: 11 22:01:47 -5.33 -3.55 -526.902523 2 1 iter: 12 22:02:41 -5.67 -3.94 -526.903802 3 1 iter: 13 22:03:35 -5.90 -3.75 -526.903865 2 1 iter: 14 22:04:30 -6.26 -4.09 -526.902968 2 1 iter: 15 22:05:24 -6.65 -4.24 -526.903177 2 1 iter: 16 22:06:19 -6.60 -4.23 -526.904577 2 1 iter: 17 22:07:13 -6.71 -4.09 -526.903090 2 1 iter: 18 22:08:07 -6.80 -4.41 -526.903586 2 1 iter: 19 22:09:01 -7.03 -4.38 -526.903397 2 1 iter: 20 22:09:56 -6.98 -4.38 -526.903661 2 1 iter: 21 22:10:50 -7.04 -4.65 -526.903236 2 1 iter: 22 22:11:44 -7.45 -4.65 -526.903663 2 1 Converged after 22 iterations. Dipole moment: (-64.751299, -32.351956, -0.277824) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +430.842704 Potential: -588.845538 External: +0.000000 XC: -391.665452 Entropy (-ST): -1.646948 Local: +23.588096 -------------------------- Free energy: -527.727137 Extrapolated: -526.903663 Dipole-layer corrected work functions: 5.684032, 6.526927 eV Fermi level: -6.10548 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.20149 0.48210 0 334 -6.15792 0.41878 0 335 -6.06913 0.27341 0 336 -6.03709 0.22359 1 333 -6.19079 0.46749 1 334 -6.12203 0.36086 1 335 -6.08984 0.30732 1 336 -6.02776 0.20994 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00402 -0.00195 -0.30738 1 O -0.00849 -0.03261 0.54033 2 O -0.45493 -0.00317 -0.65853 3 O 0.45590 -0.00174 -0.65948 4 O 0.00470 -0.01199 0.03367 5 O -0.06449 0.09833 0.58093 6 O 0.00371 0.03543 -0.05201 7 O -0.00720 0.02947 -0.05358 8 O -0.00826 0.05108 -0.03678 9 O 0.01418 0.05001 0.00534 10 O 0.01667 -0.02982 -0.02834 11 O 0.01195 0.01532 -0.08092 12 O -0.03894 -0.09599 -0.05663 13 O -0.12423 -0.01125 -0.12761 14 O -0.00566 0.00267 -0.35708 15 O -0.00418 0.00966 0.55999 16 O -0.45293 0.00434 -0.66240 17 O 0.45173 0.00414 -0.66188 18 O -0.00032 -0.03590 -0.07251 19 O -0.04788 -0.06415 0.54116 20 O -0.05381 -0.02248 0.00427 21 O 0.04736 -0.02049 -0.00761 22 O -0.01004 -0.04392 0.04545 23 O 0.00073 0.01584 -0.07547 24 O -0.03410 -0.00623 0.03522 25 O 0.01260 -0.03051 -0.04877 26 O -0.02048 0.06587 0.15193 27 O -0.23366 -0.05498 -0.09960 28 O -0.00854 0.00749 -0.34492 29 O 0.00028 -0.00778 0.43881 30 O -0.45006 -0.00048 -0.66230 31 O 0.45474 -0.00133 -0.66265 32 O 0.00418 0.02058 -0.01660 33 O -0.03153 0.02614 0.32615 34 O -0.02253 0.00219 0.00228 35 O 0.01830 0.00017 0.00631 36 O 0.03691 0.04135 -0.09515 37 O -0.01018 -0.06472 -0.15977 38 O 0.02571 -0.00789 -0.00854 39 O -0.01143 0.00971 -0.09505 40 O -0.07376 0.04938 0.07431 41 O -0.02317 0.28450 0.01397 42 O 0.18047 -0.00720 -0.09081 43 O -0.00266 0.00820 1.43261 44 O 0.00221 -0.00790 1.40953 45 O 0.00064 -0.01214 1.40001 46 Ru -0.00316 -0.00344 1.61878 47 Ru 0.00208 0.01880 -2.39625 48 Ru 0.02461 0.20715 -0.01037 49 Ru 0.03634 0.01718 -0.26238 50 Ru -0.02151 0.00504 0.02404 51 Ru 0.03301 0.00407 -0.02597 52 Ru -0.00397 -0.26220 0.08265 53 Ru 0.07437 0.01158 0.13951 54 Ru -0.00154 0.00648 1.64463 55 Ru -0.00083 0.01438 -2.33956 56 Ru 0.01976 -0.11446 0.33196 57 Ru 0.00813 -0.01011 -0.29157 58 Ru 0.01162 -0.01357 0.04743 59 Ru -0.05985 0.05952 -0.03248 60 Ru 0.30178 0.07866 0.01095 61 Ru 0.00019 -0.00417 1.64103 62 Ru -0.00109 -0.02128 -2.36381 63 Ru 0.00104 0.02049 0.20916 64 Ru 0.03344 -0.02665 -0.31342 65 Ru 0.03267 0.02166 0.03594 66 Ru 0.04628 -0.04151 0.06661 67 Ru 0.02324 -0.06513 0.09354 68 O -0.32006 0.06765 -0.17555 69 O 0.04874 -0.02552 0.08163 70 O -0.05345 0.12156 -0.07919 71 Ti -0.14413 -0.16147 0.05553 72 Ti 0.34097 -0.05011 0.01233 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru 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 3.200521 0.037083 20.160612 ( 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 0.036273 -0.056845 23.388416 ( 0.0000, 0.0000, 0.0000) 9 O 3.203355 -0.034548 22.790871 ( 0.0000, 0.0000, 0.0000) 10 O 1.237421 1.556558 21.461810 ( 0.0000, 0.0000, 0.0000) 11 O 5.154079 1.559506 21.501926 ( 0.0000, 0.0000, 0.0000) 12 O 0.033374 -0.035894 25.697968 ( 0.0000, 0.0000, 0.0000) 13 O 4.406275 1.571163 24.682958 ( 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 3.200250 3.086251 20.204655 ( 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 0.035340 3.133394 23.412484 ( 0.0000, 0.0000, 0.0000) 23 O 3.158218 3.182032 22.791181 ( 0.0000, 0.0000, 0.0000) 24 O 1.247656 4.672207 21.400343 ( 0.0000, 0.0000, 0.0000) 25 O 5.146021 4.669697 21.428838 ( 0.0000, 0.0000, 0.0000) 26 O -0.043247 3.091609 25.904326 ( 0.0000, 0.0000, 0.0000) 27 O 4.242963 4.772851 24.825203 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200190 6.216831 20.165325 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.038641 6.191964 23.396717 ( 0.0000, 0.0000, 0.0000) 37 O 3.193744 6.241109 22.644620 ( 0.0000, 0.0000, 0.0000) 38 O 1.237450 7.767084 21.405166 ( 0.0000, 0.0000, 0.0000) 39 O 5.147299 7.765460 21.419334 ( 0.0000, 0.0000, 0.0000) 40 O 0.197574 6.072624 25.880586 ( 0.0000, 0.0000, 0.0000) 41 O 4.568812 7.723188 24.724828 ( 0.0000, 0.0000, 0.0000) 42 O 2.036035 7.637331 24.798028 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001987 -0.003162 21.452065 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189920 1.536421 21.488725 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.225420 -0.032148 24.872947 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.021545 1.549815 24.682441 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002671 3.109987 21.442212 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191718 4.639151 21.408789 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.094378 3.004764 24.806818 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005818 6.217715 21.424602 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190651 7.836471 21.392939 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.124367 7.693829 24.710257 ( 0.0000, 0.0000, 0.0000) 68 O 2.783724 3.500382 26.394167 ( 0.0000, 0.0000, 0.0000) 69 O 3.249260 -0.069119 26.583675 ( 0.0000, 0.0000, 0.0000) 70 O 1.960442 1.460940 24.692780 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.397416 6.404933 24.435187 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.281703 4.602389 24.924688 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:13:49 -2.22 +inf -526.995173 3 1 iter: 2 22:14:44 -2.32 -2.58 -536.112964 3 1 iter: 3 22:15:38 -2.48 -1.64 -527.025799 2 1 iter: 4 22:16:32 -3.32 -2.54 -527.004433 3 1 iter: 5 22:17:27 -4.01 -2.69 -526.956254 3 1 iter: 6 22:18:21 -4.25 -3.03 -526.929028 3 1 iter: 7 22:19:15 -4.71 -3.35 -526.927976 2 1 iter: 8 22:20:10 -4.87 -3.42 -526.926108 2 1 iter: 9 22:21:04 -4.76 -3.46 -526.919253 2 1 iter: 10 22:21:59 -5.36 -3.44 -526.923748 2 1 iter: 11 22:22:53 -5.42 -3.60 -526.923529 3 1 iter: 12 22:23:47 -5.38 -3.67 -526.917875 3 1 iter: 13 22:24:42 -5.53 -3.63 -526.918363 2 1 iter: 14 22:25:37 -5.68 -3.52 -526.920143 2 1 iter: 15 22:26:31 -6.09 -3.94 -526.920646 2 1 iter: 16 22:27:25 -6.18 -4.01 -526.922126 2 1 iter: 17 22:28:19 -6.97 -4.32 -526.921795 2 1 iter: 18 22:29:13 -6.83 -4.35 -526.921272 2 1 iter: 19 22:30:08 -6.55 -4.25 -526.922863 2 1 iter: 20 22:31:02 -6.93 -4.24 -526.921717 2 1 iter: 21 22:31:56 -7.39 -4.40 -526.922175 2 1 iter: 22 22:32:50 -7.43 -4.43 -526.921719 2 1 Converged after 22 iterations. Dipole moment: (-64.403349, -32.179779, -0.273962) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +430.833684 Potential: -588.832577 External: +0.000000 XC: -391.681765 Entropy (-ST): -1.647028 Local: +23.582454 -------------------------- Free energy: -527.745233 Extrapolated: -526.921719 Dipole-layer corrected work functions: 5.685050, 6.516228 eV Fermi level: -6.10064 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19625 0.48156 0 334 -6.15223 0.41747 0 335 -6.06770 0.27893 0 336 -6.03270 0.22426 1 333 -6.18423 0.46507 1 334 -6.11651 0.35973 1 335 -6.08494 0.30723 1 336 -6.02438 0.21206 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00410 -0.00365 -0.30903 1 O -0.00858 -0.03329 0.54489 2 O -0.45528 -0.00317 -0.65954 3 O 0.45639 -0.00164 -0.66056 4 O 0.00605 -0.01890 0.05005 5 O -0.06202 0.09573 0.57945 6 O 0.00525 0.03631 -0.05427 7 O -0.00838 0.02959 -0.05636 8 O 0.01648 0.04330 -0.01318 9 O -0.03532 0.00636 0.01202 10 O 0.01779 -0.01901 -0.02352 11 O 0.02077 0.02509 -0.08865 12 O -0.01917 -0.09920 -0.04605 13 O -0.08780 -0.02694 -0.11394 14 O -0.00567 0.00291 -0.35748 15 O -0.00452 0.01061 0.55626 16 O -0.45338 0.00421 -0.66301 17 O 0.45225 0.00413 -0.66285 18 O -0.01196 -0.01839 -0.07833 19 O -0.04642 -0.07061 0.55236 20 O -0.05463 -0.02298 0.00521 21 O 0.04864 -0.02111 -0.00495 22 O -0.01240 -0.02531 0.08510 23 O 0.06558 -0.02521 -0.04401 24 O -0.03796 -0.01232 0.02653 25 O 0.00969 -0.03111 -0.04876 26 O -0.01492 0.05227 0.15602 27 O -0.23498 -0.00481 -0.09683 28 O -0.00853 0.00588 -0.34631 29 O -0.00079 -0.00724 0.43945 30 O -0.45068 -0.00057 -0.66314 31 O 0.45493 -0.00152 -0.66359 32 O 0.00009 0.00865 -0.02728 33 O -0.02991 0.01820 0.32292 34 O -0.02156 0.00185 -0.00030 35 O 0.01774 0.00057 0.00602 36 O 0.05838 0.00159 -0.06203 37 O -0.01271 -0.02225 -0.04871 38 O 0.02501 0.00732 -0.00717 39 O -0.00022 0.01340 -0.07597 40 O -0.05891 0.04970 0.09030 41 O -0.23691 0.20803 0.02822 42 O 0.20200 -0.00949 -0.07063 43 O -0.00340 0.00794 1.43192 44 O 0.00249 -0.00756 1.40774 45 O 0.00092 -0.01208 1.39801 46 Ru -0.00327 -0.00380 1.61856 47 Ru 0.00194 0.02004 -2.40103 48 Ru 0.02353 0.20738 -0.00651 49 Ru 0.03600 0.01943 -0.26377 50 Ru -0.01416 0.00183 0.03826 51 Ru 0.02385 -0.00183 -0.03074 52 Ru 0.11692 -0.25527 -0.01810 53 Ru 0.05825 -0.08297 0.06152 54 Ru -0.00160 0.00703 1.64359 55 Ru -0.00100 0.01486 -2.34393 56 Ru 0.02307 -0.12309 0.33035 57 Ru 0.00666 -0.01137 -0.29292 58 Ru 0.00436 -0.00494 0.01647 59 Ru -0.04847 0.03080 -0.05518 60 Ru 0.17691 0.08858 -0.01582 61 Ru 0.00027 -0.00429 1.64041 62 Ru 0.00016 -0.02328 -2.37053 63 Ru 0.00487 0.02636 0.20591 64 Ru 0.03349 -0.02448 -0.31647 65 Ru 0.02676 0.02742 0.00363 66 Ru 0.03825 -0.02661 0.02853 67 Ru -0.02488 0.07267 0.05479 68 O -0.28978 0.13469 -0.13490 69 O 0.05058 -0.01587 0.05730 70 O -0.03514 0.02859 -0.03470 71 Ti -0.07661 -0.07834 -0.01055 72 Ti 0.34561 -0.10665 0.01697 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru 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 3.200824 0.037112 20.161103 ( 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 0.037899 -0.055457 23.387510 ( 0.0000, 0.0000, 0.0000) 9 O 3.207334 -0.032346 22.791902 ( 0.0000, 0.0000, 0.0000) 10 O 1.238350 1.554308 21.461839 ( 0.0000, 0.0000, 0.0000) 11 O 5.154144 1.557595 21.503686 ( 0.0000, 0.0000, 0.0000) 12 O 0.037898 -0.037197 25.697111 ( 0.0000, 0.0000, 0.0000) 13 O 4.403933 1.573850 24.689772 ( 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 3.200737 3.084736 20.204312 ( 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 0.033136 3.129308 23.412031 ( 0.0000, 0.0000, 0.0000) 23 O 3.155082 3.185443 22.791285 ( 0.0000, 0.0000, 0.0000) 24 O 1.246376 4.671977 21.400896 ( 0.0000, 0.0000, 0.0000) 25 O 5.146062 4.667853 21.428250 ( 0.0000, 0.0000, 0.0000) 26 O -0.053256 3.091626 25.906839 ( 0.0000, 0.0000, 0.0000) 27 O 4.242543 4.771553 24.825731 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200792 6.217899 20.165202 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.036689 6.192985 23.394383 ( 0.0000, 0.0000, 0.0000) 37 O 3.195459 6.238328 22.641276 ( 0.0000, 0.0000, 0.0000) 38 O 1.237835 7.764999 21.406190 ( 0.0000, 0.0000, 0.0000) 39 O 5.147470 7.764898 21.417227 ( 0.0000, 0.0000, 0.0000) 40 O 0.196863 6.072557 25.879949 ( 0.0000, 0.0000, 0.0000) 41 O 4.576662 7.728232 24.716736 ( 0.0000, 0.0000, 0.0000) 42 O 2.042098 7.634558 24.795064 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001784 -0.004180 21.452229 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190823 1.535614 21.489007 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.225919 -0.032865 24.877869 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.021300 1.550774 24.686695 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002731 3.107906 21.442905 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.190265 4.640459 21.406778 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.097178 3.007294 24.797042 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.006112 6.216763 21.424093 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191972 7.836655 21.395021 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.130072 7.693141 24.708611 ( 0.0000, 0.0000, 0.0000) 68 O 2.749303 3.510800 26.376657 ( 0.0000, 0.0000, 0.0000) 69 O 3.257741 -0.076437 26.589647 ( 0.0000, 0.0000, 0.0000) 70 O 1.960176 1.461734 24.689935 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.404335 6.406488 24.434111 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.279174 4.602977 24.923632 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:34:55 -2.28 +inf -527.434991 3 1 iter: 2 22:35:50 -1.85 -2.28 -564.574544 3 1 iter: 3 22:36:44 -2.08 -1.38 -526.977796 3 1 iter: 4 22:37:39 -2.95 -2.82 -526.935980 3 1 iter: 5 22:38:33 -3.41 -3.11 -526.946780 3 1 iter: 6 22:39:27 -3.87 -3.15 -526.934503 3 1 iter: 7 22:40:22 -4.16 -3.38 -526.939007 3 1 iter: 8 22:41:16 -4.78 -3.54 -526.933266 2 1 iter: 9 22:42:11 -4.59 -3.12 -526.946330 3 1 iter: 10 22:43:05 -5.01 -3.28 -526.938134 2 1 iter: 11 22:44:00 -5.11 -3.65 -526.938730 2 1 iter: 12 22:44:54 -5.20 -3.62 -526.931705 3 1 iter: 13 22:45:49 -5.75 -3.77 -526.933996 3 1 iter: 14 22:46:43 -6.02 -3.99 -526.934274 2 1 iter: 15 22:47:37 -6.16 -4.22 -526.934382 2 1 iter: 16 22:48:32 -6.49 -4.28 -526.934210 2 1 iter: 17 22:49:26 -6.74 -4.25 -526.935197 2 1 iter: 18 22:50:20 -7.08 -4.30 -526.934378 2 1 iter: 19 22:51:15 -7.02 -4.45 -526.935047 2 1 iter: 20 22:52:10 -7.01 -4.40 -526.935110 2 1 iter: 21 22:53:04 -7.27 -4.59 -526.934877 2 1 iter: 22 22:53:59 -7.63 -4.74 -526.934885 2 1 Converged after 22 iterations. Dipole moment: (-64.108782, -31.638403, -0.273941) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +430.694503 Potential: -588.717155 External: +0.000000 XC: -391.686414 Entropy (-ST): -1.645223 Local: +23.596793 -------------------------- Free energy: -527.757496 Extrapolated: -526.934885 Dipole-layer corrected work functions: 5.684469, 6.515583 eV Fermi level: -6.10003 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19638 0.48256 0 334 -6.15135 0.41705 0 335 -6.06958 0.28298 0 336 -6.03224 0.22450 1 333 -6.18159 0.46221 1 334 -6.11617 0.36019 1 335 -6.08428 0.30714 1 336 -6.02518 0.21411 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00437 -0.00445 -0.30873 1 O -0.00851 -0.03360 0.54793 2 O -0.45500 -0.00321 -0.65922 3 O 0.45625 -0.00163 -0.66032 4 O 0.00681 -0.02854 0.05022 5 O -0.06093 0.09320 0.58042 6 O 0.00624 0.03632 -0.05552 7 O -0.00931 0.02907 -0.05806 8 O 0.02497 0.03759 0.01650 9 O -0.08554 -0.03588 0.01667 10 O 0.01730 0.00040 -0.02366 11 O 0.02482 0.03195 -0.10330 12 O -0.02417 -0.09277 -0.02851 13 O -0.02710 -0.04303 -0.10395 14 O -0.00557 0.00228 -0.35641 15 O -0.00474 0.01095 0.55350 16 O -0.45317 0.00386 -0.66249 17 O 0.45202 0.00391 -0.66266 18 O -0.02411 0.00407 -0.07523 19 O -0.04450 -0.07597 0.56087 20 O -0.05554 -0.02344 0.00652 21 O 0.04981 -0.02160 -0.00159 22 O -0.00090 0.02620 0.11303 23 O 0.12412 -0.07338 -0.06625 24 O -0.03668 -0.02243 0.02074 25 O 0.00602 -0.02712 -0.04654 26 O 0.01882 0.06211 0.14327 27 O -0.18914 0.02609 -0.09578 28 O -0.00851 0.00490 -0.34542 29 O -0.00178 -0.00649 0.43987 30 O -0.45058 -0.00037 -0.66274 31 O 0.45452 -0.00139 -0.66329 32 O -0.00659 0.00275 -0.03241 33 O -0.02840 0.01257 0.31581 34 O -0.02047 0.00207 -0.00156 35 O 0.01696 0.00129 0.00663 36 O 0.08338 -0.03083 -0.02181 37 O -0.01423 0.01456 0.04436 38 O 0.02887 0.02925 -0.01174 39 O 0.00874 0.01708 -0.04983 40 O -0.04820 0.04709 0.09340 41 O -0.36998 0.16691 0.05906 42 O 0.14642 0.00588 -0.03802 43 O -0.00397 0.00835 1.43337 44 O 0.00265 -0.00816 1.40836 45 O 0.00121 -0.01184 1.39870 46 Ru -0.00333 -0.00349 1.61893 47 Ru 0.00175 0.02053 -2.39841 48 Ru 0.02226 0.20746 -0.00083 49 Ru 0.03605 0.02052 -0.26233 50 Ru -0.00270 -0.00061 0.03821 51 Ru 0.01609 -0.00646 -0.03117 52 Ru 0.14555 -0.20445 -0.01332 53 Ru 0.04759 -0.11946 0.03081 54 Ru -0.00167 0.00678 1.64336 55 Ru -0.00098 0.01491 -2.34019 56 Ru 0.02512 -0.12944 0.33108 57 Ru 0.00601 -0.01091 -0.29202 58 Ru 0.00114 -0.00494 -0.00320 59 Ru -0.03587 0.00440 -0.07193 60 Ru 0.06611 0.10403 0.03726 61 Ru 0.00033 -0.00428 1.64049 62 Ru 0.00109 -0.02405 -2.36846 63 Ru 0.00802 0.03044 0.20353 64 Ru 0.03361 -0.02174 -0.31585 65 Ru 0.01859 0.02482 -0.01671 66 Ru 0.02864 -0.01354 0.00949 67 Ru -0.04133 0.11763 0.04221 68 O -0.16960 0.10507 -0.14280 69 O 0.02152 -0.00164 -0.04300 70 O -0.00141 -0.03924 -0.00008 71 Ti -0.03873 -0.05222 -0.06108 72 Ti 0.30097 -0.13099 0.02862 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu OO O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru 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 3.201177 0.036519 20.162054 ( 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 0.037850 -0.052917 23.386963 ( 0.0000, 0.0000, 0.0000) 9 O 3.208313 -0.030472 22.792031 ( 0.0000, 0.0000, 0.0000) 10 O 1.239408 1.553043 21.460730 ( 0.0000, 0.0000, 0.0000) 11 O 5.154619 1.557118 21.500700 ( 0.0000, 0.0000, 0.0000) 12 O 0.038320 -0.039709 25.696111 ( 0.0000, 0.0000, 0.0000) 13 O 4.401916 1.572934 24.689276 ( 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 3.200568 3.083584 20.201560 ( 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 0.031244 3.126315 23.414136 ( 0.0000, 0.0000, 0.0000) 23 O 3.156221 3.185719 22.788218 ( 0.0000, 0.0000, 0.0000) 24 O 1.244604 4.671594 21.402872 ( 0.0000, 0.0000, 0.0000) 25 O 5.146505 4.666184 21.426471 ( 0.0000, 0.0000, 0.0000) 26 O -0.057501 3.093603 25.914638 ( 0.0000, 0.0000, 0.0000) 27 O 4.242957 4.769106 24.821280 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200990 6.218998 20.164402 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.037258 6.196274 23.391968 ( 0.0000, 0.0000, 0.0000) 37 O 3.195898 6.235569 22.637931 ( 0.0000, 0.0000, 0.0000) 38 O 1.239115 7.764861 21.406290 ( 0.0000, 0.0000, 0.0000) 39 O 5.147534 7.765574 21.413702 ( 0.0000, 0.0000, 0.0000) 40 O 0.191298 6.076101 25.884224 ( 0.0000, 0.0000, 0.0000) 41 O 4.572088 7.732980 24.713933 ( 0.0000, 0.0000, 0.0000) 42 O 2.045758 7.632973 24.791353 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001704 -0.004433 21.452392 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192010 1.535271 21.488302 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.225815 -0.036912 24.882533 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.019345 1.550452 24.690955 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002834 3.106579 21.443910 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188588 4.641233 21.403446 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.105282 3.011373 24.793214 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005660 6.217215 21.423873 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193633 7.836395 21.396824 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.130080 7.693240 24.709677 ( 0.0000, 0.0000, 0.0000) 68 O 2.732190 3.513278 26.366661 ( 0.0000, 0.0000, 0.0000) 69 O 3.261818 -0.077970 26.593669 ( 0.0000, 0.0000, 0.0000) 70 O 1.960497 1.465152 24.687276 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.404603 6.401659 24.432330 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.267510 4.601090 24.925674 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:56:03 -2.44 +inf -527.002954 3 1 iter: 2 22:56:58 -2.38 -2.59 -535.311573 3 1 iter: 3 22:57:53 -2.57 -1.66 -527.026834 2 1 iter: 4 22:58:48 -3.29 -2.70 -526.994591 3 1 iter: 5 22:59:42 -4.05 -2.87 -526.973587 3 1 iter: 6 23:00:37 -4.23 -3.14 -526.955780 3 1 iter: 7 23:01:31 -4.68 -3.44 -526.955018 2 1 iter: 8 23:02:26 -4.79 -3.43 -526.953115 3 1 iter: 9 23:03:20 -4.92 -3.58 -526.948816 2 1 iter: 10 23:04:14 -5.34 -3.77 -526.951732 2 1 iter: 11 23:05:09 -5.52 -3.57 -526.949364 2 1 iter: 12 23:06:03 -5.42 -3.70 -526.946947 2 1 iter: 13 23:06:57 -6.00 -3.80 -526.948846 2 1 iter: 14 23:07:52 -6.09 -4.15 -526.947584 2 1 iter: 15 23:08:47 -6.25 -3.90 -526.948857 2 1 iter: 16 23:09:41 -6.57 -4.37 -526.949035 2 1 iter: 17 23:10:35 -6.88 -4.45 -526.949133 2 1 iter: 18 23:11:30 -6.93 -4.43 -526.948431 2 1 iter: 19 23:12:24 -6.91 -4.38 -526.949616 2 1 iter: 20 23:13:19 -7.09 -4.52 -526.948895 2 1 iter: 21 23:14:13 -7.42 -4.61 -526.949346 2 1 Converged after 21 iterations. Dipole moment: (-64.172120, -31.373795, -0.271275) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +430.050785 Potential: -588.209949 External: +0.000000 XC: -391.568364 Entropy (-ST): -1.644890 Local: +23.600627 -------------------------- Free energy: -527.771791 Extrapolated: -526.949346 Dipole-layer corrected work functions: 5.684270, 6.507296 eV Fermi level: -6.09578 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19245 0.48297 0 334 -6.14717 0.41714 0 335 -6.06878 0.28861 0 336 -6.02803 0.22454 1 333 -6.17608 0.46041 1 334 -6.11185 0.36005 1 335 -6.08004 0.30715 1 336 -6.02180 0.21537 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00433 -0.00373 -0.30840 1 O -0.00862 -0.03317 0.55107 2 O -0.45440 -0.00325 -0.65889 3 O 0.45576 -0.00156 -0.65998 4 O 0.00795 -0.02338 0.03125 5 O -0.05761 0.09063 0.58001 6 O 0.00759 0.03485 -0.05558 7 O -0.01033 0.02619 -0.05898 8 O 0.03310 0.01929 0.03301 9 O -0.09044 -0.05011 0.00634 10 O 0.01181 0.01116 -0.01388 11 O 0.02114 0.02901 -0.08838 12 O -0.01452 -0.05741 0.01417 13 O 0.04918 -0.06930 -0.07539 14 O -0.00561 0.00190 -0.35550 15 O -0.00476 0.01100 0.54956 16 O -0.45260 0.00368 -0.66204 17 O 0.45147 0.00372 -0.66236 18 O -0.02983 0.01595 -0.05521 19 O -0.04073 -0.07821 0.56619 20 O -0.05498 -0.02360 0.00693 21 O 0.04946 -0.02117 -0.00014 22 O 0.01066 0.05777 0.11930 23 O 0.13673 -0.07732 -0.03319 24 O -0.02773 -0.02499 0.01349 25 O 0.00327 -0.02276 -0.04111 26 O 0.03619 0.03547 0.08908 27 O -0.02353 0.02916 -0.05673 28 O -0.00844 0.00306 -0.34507 29 O -0.00236 -0.00585 0.43917 30 O -0.45011 -0.00023 -0.66230 31 O 0.45399 -0.00134 -0.66291 32 O -0.01170 -0.00722 -0.02521 33 O -0.02535 0.00992 0.31474 34 O -0.01936 0.00269 -0.00229 35 O 0.01552 0.00260 0.00616 36 O 0.08622 -0.05501 0.03806 37 O -0.01331 0.02405 0.09155 38 O 0.01786 0.03079 -0.00332 39 O 0.01571 0.01531 -0.01083 40 O -0.03363 0.02626 0.05522 41 O -0.28007 0.07611 0.03609 42 O 0.04626 -0.00631 -0.00008 43 O -0.00402 0.00816 1.43541 44 O 0.00285 -0.00836 1.40940 45 O 0.00129 -0.01092 1.40046 46 Ru -0.00329 -0.00310 1.61890 47 Ru 0.00144 0.02214 -2.39680 48 Ru 0.02191 0.20303 0.01337 49 Ru 0.03512 0.02157 -0.25815 50 Ru 0.01353 0.00591 0.02230 51 Ru 0.00193 -0.01821 -0.02085 52 Ru 0.11061 -0.04910 -0.08895 53 Ru 0.02282 -0.10562 -0.01654 54 Ru -0.00167 0.00669 1.64312 55 Ru -0.00109 0.01359 -2.33816 56 Ru 0.02642 -0.13468 0.32094 57 Ru 0.00544 -0.01218 -0.28911 58 Ru -0.00580 0.00228 -0.02060 59 Ru -0.00811 -0.02663 -0.06362 60 Ru -0.06396 0.01826 -0.04302 61 Ru 0.00025 -0.00464 1.63996 62 Ru 0.00128 -0.02496 -2.36711 63 Ru 0.01077 0.03616 0.19785 64 Ru 0.03357 -0.02033 -0.31409 65 Ru 0.00718 0.01490 -0.03638 66 Ru 0.00765 0.00813 -0.02495 67 Ru -0.08035 0.11819 0.00270 68 O -0.18616 0.17540 -0.11791 69 O 0.01162 -0.01670 -0.02968 70 O 0.04262 -0.10445 0.03962 71 Ti 0.03504 0.01233 -0.09933 72 Ti 0.14229 -0.12308 0.04781 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru 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 3.201640 0.035843 20.163341 ( 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 0.039730 -0.050907 23.386864 ( 0.0000, 0.0000, 0.0000) 9 O 3.209522 -0.029558 22.793163 ( 0.0000, 0.0000, 0.0000) 10 O 1.240612 1.551306 21.460146 ( 0.0000, 0.0000, 0.0000) 11 O 5.155174 1.556244 21.499449 ( 0.0000, 0.0000, 0.0000) 12 O 0.041410 -0.042676 25.695298 ( 0.0000, 0.0000, 0.0000) 13 O 4.399997 1.573918 24.692841 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.200278 3.082488 20.199451 ( 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 0.029472 3.123831 23.416579 ( 0.0000, 0.0000, 0.0000) 23 O 3.156940 3.186625 22.786594 ( 0.0000, 0.0000, 0.0000) 24 O 1.242635 4.670773 21.403900 ( 0.0000, 0.0000, 0.0000) 25 O 5.146710 4.663934 21.424695 ( 0.0000, 0.0000, 0.0000) 26 O -0.065367 3.094508 25.920314 ( 0.0000, 0.0000, 0.0000) 27 O 4.240840 4.768212 24.819464 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201254 6.219941 20.163609 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.037796 6.196656 23.389971 ( 0.0000, 0.0000, 0.0000) 37 O 3.196992 6.233419 22.635554 ( 0.0000, 0.0000, 0.0000) 38 O 1.240127 7.763903 21.406923 ( 0.0000, 0.0000, 0.0000) 39 O 5.147959 7.765572 21.410977 ( 0.0000, 0.0000, 0.0000) 40 O 0.188953 6.077771 25.885717 ( 0.0000, 0.0000, 0.0000) 41 O 4.571755 7.741005 24.708260 ( 0.0000, 0.0000, 0.0000) 42 O 2.052148 7.630966 24.788259 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001326 -0.005160 21.453067 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193086 1.534272 21.487885 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.228269 -0.040281 24.886403 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.017927 1.549541 24.695440 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002874 3.104749 21.444533 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.186738 4.642222 21.400012 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.108676 3.014566 24.784629 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005521 6.216821 21.423113 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195260 7.836331 21.398647 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.133530 7.693841 24.709312 ( 0.0000, 0.0000, 0.0000) 68 O 2.698618 3.525088 26.348399 ( 0.0000, 0.0000, 0.0000) 69 O 3.269371 -0.084284 26.597471 ( 0.0000, 0.0000, 0.0000) 70 O 1.961131 1.464544 24.685177 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.410272 6.401288 24.429808 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.259701 4.598749 24.925833 ( 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 23:16:18 -2.31 +inf -527.046049 3 1 iter: 2 23:17:13 -2.24 -2.52 -539.417858 3 1 iter: 3 23:18:07 -2.45 -1.57 -527.022109 3 1 iter: 4 23:19:02 -3.25 -2.85 -526.997561 3 1 iter: 5 23:19:56 -3.69 -2.94 -526.975274 3 1 iter: 6 23:20:50 -4.09 -3.29 -526.964235 3 1 iter: 7 23:21:45 -4.61 -3.42 -526.964906 3 1 iter: 8 23:22:39 -4.81 -3.49 -526.967304 3 1 iter: 9 23:23:34 -4.79 -3.45 -526.958029 2 1 iter: 10 23:24:29 -5.31 -3.59 -526.960975 2 1 iter: 11 23:25:23 -5.41 -3.73 -526.959808 2 1 iter: 12 23:26:18 -5.27 -3.46 -526.958609 3 1 iter: 13 23:27:12 -5.77 -3.88 -526.958777 2 1 iter: 14 23:28:07 -5.98 -3.94 -526.958872 2 1 iter: 15 23:29:01 -6.15 -3.92 -526.962475 2 1 iter: 16 23:29:55 -6.40 -3.98 -526.959518 2 1 iter: 17 23:30:50 -6.70 -4.16 -526.959751 2 1 iter: 18 23:31:44 -6.92 -4.07 -526.960482 2 1 iter: 19 23:32:38 -6.79 -4.27 -526.961234 2 1 iter: 20 23:33:33 -6.85 -4.27 -526.960445 2 1 iter: 21 23:34:27 -7.14 -4.69 -526.960677 2 1 iter: 22 23:35:22 -7.21 -4.81 -526.960547 2 1 iter: 23 23:36:17 -7.41 -4.77 -526.960441 2 1 Converged after 23 iterations. Dipole moment: (-64.208097, -30.532823, -0.270499) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +429.681942 Potential: -587.916180 External: +0.000000 XC: -391.519969 Entropy (-ST): -1.645000 Local: +23.616266 -------------------------- Free energy: -527.782941 Extrapolated: -526.960441 Dipole-layer corrected work functions: 5.685072, 6.505743 eV Fermi level: -6.09541 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19167 0.48244 0 334 -6.14728 0.41790 0 335 -6.07167 0.29395 0 336 -6.02736 0.22411 1 333 -6.17401 0.45799 1 334 -6.11105 0.35935 1 335 -6.07945 0.30680 1 336 -6.02248 0.21691 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00437 -0.00329 -0.30943 1 O -0.00865 -0.03320 0.55405 2 O -0.45494 -0.00332 -0.65966 3 O 0.45643 -0.00157 -0.66074 4 O 0.00731 -0.01967 0.00454 5 O -0.05464 0.08716 0.58146 6 O 0.00807 0.03324 -0.05816 7 O -0.01087 0.02334 -0.06217 8 O 0.03445 0.01270 0.03971 9 O -0.09335 -0.05651 -0.01073 10 O 0.00598 0.02642 -0.01129 11 O 0.01445 0.02255 -0.08260 12 O -0.02022 -0.01410 0.05849 13 O 0.11664 -0.07533 -0.04942 14 O -0.00547 0.00115 -0.35603 15 O -0.00473 0.01155 0.54623 16 O -0.45316 0.00372 -0.66272 17 O 0.45195 0.00380 -0.66320 18 O -0.03492 0.02684 -0.04021 19 O -0.03692 -0.08281 0.56880 20 O -0.05546 -0.02373 0.00493 21 O 0.04983 -0.02077 -0.00041 22 O 0.02574 0.09247 0.11944 23 O 0.14907 -0.09377 -0.04642 24 O -0.01420 -0.03055 0.00638 25 O -0.00192 -0.01811 -0.03365 26 O 0.04501 0.01472 0.06186 27 O 0.12587 0.02479 -0.03811 28 O -0.00839 0.00117 -0.34609 29 O -0.00319 -0.00501 0.43857 30 O -0.45064 -0.00030 -0.66293 31 O 0.45446 -0.00150 -0.66360 32 O -0.01825 -0.01378 -0.01861 33 O -0.02289 0.00634 0.30660 34 O -0.01846 0.00338 -0.00526 35 O 0.01438 0.00409 0.00403 36 O 0.08025 -0.05566 0.08169 37 O -0.01013 0.02630 0.11295 38 O 0.01351 0.03666 -0.00207 39 O 0.01973 0.01367 0.02209 40 O -0.03316 0.00708 0.02113 41 O -0.17947 -0.00256 0.05391 42 O -0.06078 -0.01406 0.04784 43 O -0.00411 0.00779 1.43284 44 O 0.00294 -0.00850 1.40624 45 O 0.00144 -0.00996 1.39747 46 Ru -0.00332 -0.00298 1.61894 47 Ru 0.00108 0.02317 -2.40200 48 Ru 0.02110 0.19982 0.02053 49 Ru 0.03486 0.02169 -0.25760 50 Ru 0.02864 0.00946 0.00295 51 Ru -0.00786 -0.02033 -0.01709 52 Ru 0.05978 0.07782 -0.11244 53 Ru 0.00913 -0.08579 -0.04596 54 Ru -0.00172 0.00689 1.64280 55 Ru -0.00098 0.01323 -2.34292 56 Ru 0.02695 -0.13944 0.30988 57 Ru 0.00567 -0.01204 -0.29037 58 Ru -0.00972 0.01200 -0.03165 59 Ru 0.01767 -0.04715 -0.05198 60 Ru -0.17110 -0.00939 -0.00001 61 Ru 0.00023 -0.00498 1.63937 62 Ru 0.00153 -0.02620 -2.37290 63 Ru 0.01357 0.03976 0.18612 64 Ru 0.03378 -0.01730 -0.31520 65 Ru -0.00269 0.00449 -0.04405 66 Ru -0.00999 0.01322 -0.04736 67 Ru -0.11010 0.07917 -0.01724 68 O -0.12300 0.16476 -0.15500 69 O -0.01713 0.01252 -0.04557 70 O 0.07221 -0.14464 0.07048 71 Ti 0.05103 0.01533 -0.11236 72 Ti 0.02819 -0.09082 0.08076 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru Ru 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 3.202139 0.034950 20.164477 ( 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 0.042119 -0.049039 23.387415 ( 0.0000, 0.0000, 0.0000) 9 O 3.209155 -0.029737 22.794064 ( 0.0000, 0.0000, 0.0000) 10 O 1.241748 1.550203 21.459512 ( 0.0000, 0.0000, 0.0000) 11 O 5.155837 1.555793 21.497270 ( 0.0000, 0.0000, 0.0000) 12 O 0.044000 -0.045403 25.695611 ( 0.0000, 0.0000, 0.0000) 13 O 4.399968 1.574156 24.695936 ( 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 3.199469 3.081961 20.197088 ( 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 0.028377 3.123139 23.420370 ( 0.0000, 0.0000, 0.0000) 23 O 3.159795 3.185888 22.784435 ( 0.0000, 0.0000, 0.0000) 24 O 1.240755 4.669491 21.404670 ( 0.0000, 0.0000, 0.0000) 25 O 5.146795 4.661664 21.422665 ( 0.0000, 0.0000, 0.0000) 26 O -0.072004 3.094930 25.925853 ( 0.0000, 0.0000, 0.0000) 27 O 4.240587 4.767997 24.817602 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201185 6.220507 20.162669 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.039291 6.196000 23.389373 ( 0.0000, 0.0000, 0.0000) 37 O 3.197923 6.232078 22.634700 ( 0.0000, 0.0000, 0.0000) 38 O 1.241199 7.763537 21.407456 ( 0.0000, 0.0000, 0.0000) 39 O 5.148635 7.765665 21.409126 ( 0.0000, 0.0000, 0.0000) 40 O 0.186639 6.079394 25.886817 ( 0.0000, 0.0000, 0.0000) 41 O 4.569754 7.748795 24.704160 ( 0.0000, 0.0000, 0.0000) 42 O 2.056910 7.629346 24.786592 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000513 -0.005683 21.453713 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193901 1.533088 21.487266 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231515 -0.042197 24.888164 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.016511 1.547764 24.698728 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002784 3.103374 21.444693 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185404 4.642538 21.396436 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.108381 3.017378 24.777100 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005443 6.216390 21.422000 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196498 7.836306 21.399581 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.135323 7.694794 24.708783 ( 0.0000, 0.0000, 0.0000) 68 O 2.666323 3.538405 26.328914 ( 0.0000, 0.0000, 0.0000) 69 O 3.275880 -0.089866 26.599686 ( 0.0000, 0.0000, 0.0000) 70 O 1.962696 1.461301 24.684524 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.416106 6.401066 24.426327 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.252683 4.595633 24.927134 ( 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 23:38:22 -2.38 +inf -527.170126 2 1 iter: 2 23:39:17 -2.25 -2.50 -542.755754 3 1 iter: 3 23:40:12 -2.45 -1.53 -527.025758 3 1 iter: 4 23:41:06 -3.31 -2.95 -526.992454 3 1 iter: 5 23:42:01 -3.95 -3.02 -526.980334 3 1 iter: 6 23:42:55 -4.47 -3.39 -526.972447 3 1 iter: 7 23:43:49 -4.56 -3.47 -526.976385 3 1 iter: 8 23:44:44 -4.84 -3.49 -526.979136 2 1 iter: 9 23:45:38 -5.23 -3.41 -526.975920 2 1 iter: 10 23:46:32 -5.21 -3.56 -526.974776 2 1 iter: 11 23:47:26 -5.46 -3.60 -526.972832 3 1 iter: 12 23:48:21 -5.48 -3.75 -526.969214 3 1 iter: 13 23:49:15 -6.24 -3.71 -526.970866 2 1 iter: 14 23:50:10 -6.19 -3.95 -526.971477 2 1 iter: 15 23:51:04 -6.44 -4.24 -526.970952 2 1 iter: 16 23:51:59 -6.62 -4.11 -526.972370 2 1 iter: 17 23:52:53 -7.06 -4.30 -526.972114 2 1 iter: 18 23:53:48 -7.22 -4.51 -526.971444 2 1 iter: 19 23:54:42 -7.02 -4.45 -526.972045 2 1 iter: 20 23:55:37 -7.12 -4.63 -526.972204 2 1 iter: 21 23:56:31 -7.44 -4.61 -526.971897 2 1 Converged after 21 iterations. Dipole moment: (-64.342437, -29.763019, -0.271091) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +429.436282 Potential: -587.712272 External: +0.000000 XC: -391.496184 Entropy (-ST): -1.644614 Local: +23.622584 -------------------------- Free energy: -527.794205 Extrapolated: -526.971897 Dipole-layer corrected work functions: 5.684597, 6.507065 eV Fermi level: -6.09583 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19244 0.48289 0 334 -6.14861 0.41931 0 335 -6.07417 0.29737 0 336 -6.02724 0.22329 1 333 -6.17320 0.45622 1 334 -6.11167 0.35967 1 335 -6.07972 0.30654 1 336 -6.02358 0.21789 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00456 -0.00261 -0.30923 1 O -0.00877 -0.03297 0.55484 2 O -0.45513 -0.00332 -0.65918 3 O 0.45670 -0.00149 -0.66021 4 O 0.00434 -0.01158 -0.02538 5 O -0.05092 0.08331 0.58294 6 O 0.00835 0.03158 -0.05757 7 O -0.01123 0.02019 -0.06256 8 O 0.02805 0.00302 0.03099 9 O -0.07630 -0.04914 -0.03435 10 O -0.00172 0.03838 -0.00599 11 O 0.00300 0.01270 -0.06933 12 O -0.02548 0.01790 0.07772 13 O 0.12544 -0.05022 -0.03702 14 O -0.00538 0.00019 -0.35533 15 O -0.00437 0.01213 0.54223 16 O -0.45336 0.00382 -0.66227 17 O 0.45204 0.00390 -0.66278 18 O -0.03149 0.02388 -0.02323 19 O -0.03411 -0.08788 0.56710 20 O -0.05559 -0.02375 0.00500 21 O 0.04975 -0.02010 0.00025 22 O 0.04081 0.09378 0.09116 23 O 0.13271 -0.09572 -0.06270 24 O 0.00788 -0.02790 -0.00241 25 O -0.00454 -0.01047 -0.02298 26 O 0.03476 -0.02504 0.06477 27 O 0.21005 0.00569 -0.02398 28 O -0.00834 -0.00053 -0.34581 29 O -0.00359 -0.00437 0.43647 30 O -0.45073 -0.00046 -0.66234 31 O 0.45467 -0.00176 -0.66304 32 O -0.02187 -0.01679 -0.00709 33 O -0.02135 0.00451 0.29693 34 O -0.01796 0.00396 -0.00564 35 O 0.01359 0.00563 0.00402 36 O 0.06125 -0.03195 0.08027 37 O -0.00931 0.01180 0.06680 38 O 0.00650 0.02969 -0.00071 39 O 0.02012 0.01180 0.04127 40 O -0.03032 0.00004 -0.00375 41 O -0.04911 -0.06602 0.05830 42 O -0.12976 -0.03048 0.07473 43 O -0.00405 0.00741 1.43554 44 O 0.00291 -0.00844 1.40851 45 O 0.00157 -0.00919 1.39978 46 Ru -0.00331 -0.00284 1.61998 47 Ru 0.00076 0.02389 -2.40077 48 Ru 0.02116 0.19582 0.02797 49 Ru 0.03436 0.02171 -0.25449 50 Ru 0.03467 0.01629 -0.01420 51 Ru -0.01224 -0.01557 -0.01371 52 Ru -0.01147 0.15379 -0.07628 53 Ru -0.00000 -0.03498 -0.04102 54 Ru -0.00175 0.00721 1.64387 55 Ru -0.00094 0.01260 -2.34162 56 Ru 0.02612 -0.14214 0.29747 57 Ru 0.00637 -0.01223 -0.29020 58 Ru -0.00957 0.01966 -0.01939 59 Ru 0.03528 -0.05855 -0.02197 60 Ru -0.17339 -0.06787 -0.01717 61 Ru 0.00020 -0.00552 1.63996 62 Ru 0.00142 -0.02690 -2.37177 63 Ru 0.01524 0.04196 0.17607 64 Ru 0.03376 -0.01425 -0.31434 65 Ru -0.00524 -0.00431 -0.02349 66 Ru -0.02331 0.01173 -0.05586 67 Ru -0.10575 0.00873 -0.01548 68 O -0.07925 0.17270 -0.12015 69 O -0.02472 0.03833 -0.08613 70 O 0.06379 -0.11760 0.07911 71 Ti 0.02356 0.00830 -0.08050 72 Ti -0.04774 -0.04271 0.10682 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.202677 0.033919 20.165092 ( 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 0.044624 -0.047123 23.388261 ( 0.0000, 0.0000, 0.0000) 9 O 3.207587 -0.030532 22.794210 ( 0.0000, 0.0000, 0.0000) 10 O 1.242779 1.549816 21.458712 ( 0.0000, 0.0000, 0.0000) 11 O 5.156470 1.555653 21.493768 ( 0.0000, 0.0000, 0.0000) 12 O 0.045626 -0.047875 25.696987 ( 0.0000, 0.0000, 0.0000) 13 O 4.401528 1.573396 24.697255 ( 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 3.198224 3.081720 20.194306 ( 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 0.028195 3.124021 23.425479 ( 0.0000, 0.0000, 0.0000) 23 O 3.164605 3.183608 22.780972 ( 0.0000, 0.0000, 0.0000) 24 O 1.239142 4.667873 21.405487 ( 0.0000, 0.0000, 0.0000) 25 O 5.146852 4.659360 21.420258 ( 0.0000, 0.0000, 0.0000) 26 O -0.077366 3.095124 25.932831 ( 0.0000, 0.0000, 0.0000) 27 O 4.242970 4.767545 24.815130 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200756 6.220816 20.161668 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.041950 6.195054 23.389783 ( 0.0000, 0.0000, 0.0000) 37 O 3.198475 6.230690 22.634241 ( 0.0000, 0.0000, 0.0000) 38 O 1.242362 7.763689 21.407871 ( 0.0000, 0.0000, 0.0000) 39 O 5.149538 7.765999 21.407781 ( 0.0000, 0.0000, 0.0000) 40 O 0.183893 6.080940 25.888076 ( 0.0000, 0.0000, 0.0000) 41 O 4.567022 7.755309 24.701511 ( 0.0000, 0.0000, 0.0000) 42 O 2.059333 7.627203 24.786041 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000721 -0.005821 21.454057 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194546 1.531831 21.486373 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.233892 -0.042140 24.889084 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.014902 1.545847 24.701652 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002600 3.102452 21.444770 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184602 4.641994 21.392788 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.106766 3.018835 24.770176 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005314 6.216008 21.420816 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197357 7.836298 21.399728 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.135302 7.695181 24.708522 ( 0.0000, 0.0000, 0.0000) 68 O 2.635032 3.553685 26.309232 ( 0.0000, 0.0000, 0.0000) 69 O 3.281447 -0.094116 26.600227 ( 0.0000, 0.0000, 0.0000) 70 O 1.964909 1.457250 24.684952 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.421423 6.400759 24.422257 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.246382 4.592014 24.930066 ( 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 23:58:37 -2.41 +inf -527.005646 2 1 iter: 2 23:59:31 -3.07 -3.02 -527.865256 3 1 iter: 3 00:00:26 -3.41 -2.08 -527.022686 3 1 iter: 4 00:01:20 -4.18 -2.98 -526.998446 3 1 iter: 5 00:02:15 -4.67 -3.11 -526.987137 3 1 iter: 6 00:03:09 -4.92 -3.54 -526.988444 2 1 iter: 7 00:04:04 -5.11 -3.42 -526.982659 2 1 iter: 8 00:04:58 -5.14 -3.64 -526.985006 3 1 iter: 9 00:05:53 -5.27 -3.83 -526.981042 2 1 iter: 10 00:06:47 -5.54 -3.64 -526.983593 2 1 iter: 11 00:07:42 -5.69 -3.89 -526.983127 2 1 iter: 12 00:08:37 -5.95 -3.78 -526.985183 2 1 iter: 13 00:09:31 -6.30 -3.93 -526.983036 2 1 iter: 14 00:10:25 -6.77 -4.08 -526.983813 2 1 iter: 15 00:11:20 -6.86 -4.29 -526.984057 2 1 iter: 16 00:12:14 -6.70 -4.39 -526.983551 2 1 iter: 17 00:13:09 -6.66 -4.35 -526.984782 2 1 iter: 18 00:14:03 -6.78 -4.40 -526.984479 2 1 iter: 19 00:14:57 -7.46 -4.44 -526.984066 2 1 Converged after 19 iterations. Dipole moment: (-64.573569, -29.221324, -0.272151) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +429.296220 Potential: -587.606488 External: +0.000000 XC: -391.475920 Entropy (-ST): -1.644385 Local: +23.624315 -------------------------- Free energy: -527.806258 Extrapolated: -526.984066 Dipole-layer corrected work functions: 5.684485, 6.510168 eV Fermi level: -6.09733 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19396 0.48293 0 334 -6.15130 0.42116 0 335 -6.07716 0.29983 0 336 -6.02811 0.22236 1 333 -6.17405 0.45527 1 334 -6.11336 0.36000 1 335 -6.08094 0.30608 1 336 -6.02550 0.21851 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00467 -0.00152 -0.30910 1 O -0.00904 -0.03258 0.55626 2 O -0.45478 -0.00332 -0.65908 3 O 0.45644 -0.00140 -0.65998 4 O -0.00064 -0.00235 -0.04472 5 O -0.04541 0.07922 0.58243 6 O 0.00906 0.03003 -0.05725 7 O -0.01215 0.01695 -0.06337 8 O 0.02192 -0.00485 0.02117 9 O -0.05114 -0.03580 -0.05750 10 O -0.00597 0.04536 0.00350 11 O -0.01240 0.00310 -0.05520 12 O -0.02386 0.03439 0.07359 13 O 0.10581 -0.01634 -0.02070 14 O -0.00525 -0.00066 -0.35484 15 O -0.00368 0.01293 0.53929 16 O -0.45305 0.00399 -0.66221 17 O 0.45161 0.00403 -0.66261 18 O -0.02306 0.01724 -0.01058 19 O -0.03120 -0.09244 0.56593 20 O -0.05488 -0.02342 0.00401 21 O 0.04853 -0.01905 -0.00119 22 O 0.04780 0.07341 0.05888 23 O 0.10253 -0.10524 -0.07561 24 O 0.03196 -0.02381 -0.01284 25 O -0.00322 0.00060 -0.01139 26 O 0.02996 -0.07108 0.02249 27 O 0.22127 -0.01024 -0.01339 28 O -0.00829 -0.00252 -0.34552 29 O -0.00376 -0.00396 0.43489 30 O -0.45022 -0.00065 -0.66210 31 O 0.45440 -0.00207 -0.66279 32 O -0.02227 -0.02195 0.00446 33 O -0.02002 0.00403 0.29157 34 O -0.01717 0.00397 -0.00618 35 O 0.01237 0.00692 0.00338 36 O 0.03493 -0.00282 0.05139 37 O -0.00713 -0.00289 -0.00080 38 O -0.00244 0.01582 0.00029 39 O 0.01914 0.00874 0.05264 40 O -0.03646 0.01192 -0.01061 41 O 0.04327 -0.10640 0.03868 42 O -0.13948 -0.04029 0.08679 43 O -0.00392 0.00692 1.43466 44 O 0.00290 -0.00816 1.40762 45 O 0.00165 -0.00846 1.39891 46 Ru -0.00330 -0.00269 1.61915 47 Ru 0.00042 0.02457 -2.40128 48 Ru 0.02215 0.19120 0.02957 49 Ru 0.03358 0.02169 -0.25094 50 Ru 0.02878 0.02068 -0.02438 51 Ru -0.01310 -0.00928 -0.01266 52 Ru -0.06864 0.15432 -0.05814 53 Ru -0.00972 0.02105 -0.01748 54 Ru -0.00175 0.00756 1.64333 55 Ru -0.00105 0.01170 -2.34187 56 Ru 0.02360 -0.14401 0.28113 57 Ru 0.00767 -0.01281 -0.28970 58 Ru -0.00658 0.02778 0.00281 59 Ru 0.04540 -0.04885 0.01801 60 Ru -0.12223 -0.07681 -0.01903 61 Ru 0.00019 -0.00610 1.63886 62 Ru 0.00109 -0.02730 -2.37179 63 Ru 0.01601 0.04319 0.16584 64 Ru 0.03351 -0.01160 -0.31306 65 Ru -0.00206 -0.01050 0.01304 66 Ru -0.02807 -0.00111 -0.05335 67 Ru -0.07340 -0.05229 0.00341 68 O -0.09510 0.15978 -0.13922 69 O -0.00855 0.04609 -0.08764 70 O 0.02184 -0.08015 0.07825 71 Ti -0.01395 -0.01200 -0.02905 72 Ti -0.08292 -0.00314 0.13307 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.203137 0.033087 20.165442 ( 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 0.047036 -0.045353 23.388918 ( 0.0000, 0.0000, 0.0000) 9 O 3.206783 -0.030962 22.794170 ( 0.0000, 0.0000, 0.0000) 10 O 1.243756 1.549362 21.458124 ( 0.0000, 0.0000, 0.0000) 11 O 5.156895 1.555185 21.490973 ( 0.0000, 0.0000, 0.0000) 12 O 0.047665 -0.049915 25.698254 ( 0.0000, 0.0000, 0.0000) 13 O 4.402864 1.573301 24.699667 ( 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 3.197210 3.081356 20.191970 ( 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 0.027824 3.124227 23.429706 ( 0.0000, 0.0000, 0.0000) 23 O 3.168441 3.181683 22.777709 ( 0.0000, 0.0000, 0.0000) 24 O 1.237839 4.666401 21.406149 ( 0.0000, 0.0000, 0.0000) 25 O 5.146893 4.657223 21.418218 ( 0.0000, 0.0000, 0.0000) 26 O -0.083344 3.094757 25.938799 ( 0.0000, 0.0000, 0.0000) 27 O 4.245961 4.766934 24.813095 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200405 6.221130 20.160873 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.043758 6.194638 23.389818 ( 0.0000, 0.0000, 0.0000) 37 O 3.199244 6.229118 22.633232 ( 0.0000, 0.0000, 0.0000) 38 O 1.243356 7.763511 21.408379 ( 0.0000, 0.0000, 0.0000) 39 O 5.150400 7.766223 21.406622 ( 0.0000, 0.0000, 0.0000) 40 O 0.181164 6.082469 25.889060 ( 0.0000, 0.0000, 0.0000) 41 O 4.565968 7.760781 24.698061 ( 0.0000, 0.0000, 0.0000) 42 O 2.061811 7.624863 24.785515 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001873 -0.006022 21.454244 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195169 1.530653 21.485630 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.235602 -0.041691 24.890569 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.013677 1.544621 24.704708 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002437 3.101473 21.445027 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.183950 4.641570 21.389645 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.105438 3.020485 24.762860 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005272 6.215477 21.419952 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198155 7.836296 21.399966 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.136009 7.695202 24.708086 ( 0.0000, 0.0000, 0.0000) 68 O 2.603483 3.568144 26.289342 ( 0.0000, 0.0000, 0.0000) 69 O 3.287464 -0.098547 26.601160 ( 0.0000, 0.0000, 0.0000) 70 O 1.966573 1.453780 24.685182 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.426666 6.400464 24.418684 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.240947 4.589249 24.933145 ( 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 00:17:03 -2.43 +inf -526.989857 3 1 iter: 2 00:17:57 -3.10 -3.02 -527.909564 4 1 iter: 3 00:18:52 -3.52 -2.15 -527.017744 3 1 iter: 4 00:19:47 -4.06 -3.13 -527.004952 3 1 iter: 5 00:20:41 -4.42 -3.17 -526.992474 2 1 iter: 6 00:21:35 -4.84 -3.61 -526.992602 2 1 iter: 7 00:22:30 -5.29 -3.61 -526.998927 3 1 iter: 8 00:23:25 -5.24 -3.48 -526.990971 2 1 iter: 9 00:24:19 -5.26 -3.71 -526.990678 2 1 iter: 10 00:25:13 -5.52 -3.62 -526.993913 3 1 iter: 11 00:26:08 -5.62 -3.56 -526.992703 3 1 iter: 12 00:27:02 -5.80 -4.06 -526.991169 2 1 iter: 13 00:27:56 -6.23 -3.96 -526.992899 2 1 iter: 14 00:28:50 -6.80 -4.27 -526.992119 2 1 iter: 15 00:29:45 -6.86 -4.25 -526.992076 2 1 iter: 16 00:30:40 -6.70 -4.22 -526.993212 2 1 iter: 17 00:31:34 -6.98 -4.12 -526.993001 2 1 iter: 18 00:32:29 -7.34 -4.49 -526.992386 2 1 iter: 19 00:33:23 -7.11 -4.53 -526.992995 2 1 iter: 20 00:34:17 -7.10 -4.63 -526.992832 2 1 iter: 21 00:35:12 -7.20 -4.61 -526.992692 2 1 iter: 22 00:36:07 -7.69 -4.97 -526.992834 2 1 Converged after 22 iterations. Dipole moment: (-64.715428, -28.759369, -0.272722) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +429.148848 Potential: -587.492414 External: +0.000000 XC: -391.458563 Entropy (-ST): -1.644203 Local: +23.631396 -------------------------- Free energy: -527.814935 Extrapolated: -526.992834 Dipole-layer corrected work functions: 5.684010, 6.511425 eV Fermi level: -6.09772 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19466 0.48333 0 334 -6.15255 0.42250 0 335 -6.07902 0.30226 0 336 -6.02786 0.22142 1 333 -6.17351 0.45394 1 334 -6.11393 0.36029 1 335 -6.08119 0.30585 1 336 -6.02657 0.21952 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00483 -0.00055 -0.30868 1 O -0.00926 -0.03183 0.55807 2 O -0.45462 -0.00352 -0.65841 3 O 0.45638 -0.00152 -0.65924 4 O -0.00598 0.00441 -0.06127 5 O -0.04116 0.07577 0.58168 6 O 0.00953 0.02877 -0.05672 7 O -0.01273 0.01448 -0.06394 8 O 0.01655 -0.01370 0.01400 9 O -0.03486 -0.02761 -0.07021 10 O -0.01077 0.05272 0.01097 11 O -0.02324 -0.00511 -0.04642 12 O -0.02975 0.04793 0.06805 13 O 0.08342 0.01631 -0.02066 14 O -0.00509 -0.00167 -0.35390 15 O -0.00303 0.01306 0.53734 16 O -0.45299 0.00382 -0.66164 17 O 0.45145 0.00386 -0.66198 18 O -0.01347 0.01311 0.00753 19 O -0.02918 -0.09641 0.56600 20 O -0.05491 -0.02326 0.00424 21 O 0.04819 -0.01846 -0.00115 22 O 0.06132 0.05654 0.01611 23 O 0.07243 -0.10037 -0.08045 24 O 0.05763 -0.01872 -0.02199 25 O -0.00464 0.01832 0.00345 26 O 0.03477 -0.10238 -0.01253 27 O 0.21480 -0.01973 0.00249 28 O -0.00823 -0.00414 -0.34454 29 O -0.00405 -0.00336 0.43430 30 O -0.44998 -0.00033 -0.66137 31 O 0.45431 -0.00186 -0.66206 32 O -0.02153 -0.02347 0.01324 33 O -0.01944 0.00300 0.28643 34 O -0.01651 0.00397 -0.00628 35 O 0.01155 0.00804 0.00299 36 O 0.02092 0.01112 0.03783 37 O -0.00605 -0.01014 -0.03820 38 O -0.01030 0.00811 0.00009 39 O 0.01820 0.00677 0.06291 40 O -0.02602 0.01247 -0.01072 41 O 0.11515 -0.16868 0.03852 42 O -0.15015 -0.04282 0.09855 43 O -0.00391 0.00709 1.43661 44 O 0.00289 -0.00876 1.40964 45 O 0.00179 -0.00758 1.40111 46 Ru -0.00327 -0.00204 1.61969 47 Ru 0.00010 0.02475 -2.39952 48 Ru 0.02315 0.18769 0.03034 49 Ru 0.03275 0.02215 -0.24832 50 Ru 0.02542 0.02272 -0.03016 51 Ru -0.01354 -0.00721 -0.01482 52 Ru -0.09606 0.14487 -0.05042 53 Ru -0.01637 0.04467 -0.00126 54 Ru -0.00177 0.00699 1.64407 55 Ru -0.00118 0.01046 -2.33857 56 Ru 0.02135 -0.14644 0.27033 57 Ru 0.00867 -0.01334 -0.28926 58 Ru -0.00506 0.03330 0.01085 59 Ru 0.05265 -0.04328 0.03844 60 Ru -0.11080 -0.06207 -0.02527 61 Ru 0.00019 -0.00625 1.63916 62 Ru 0.00098 -0.02682 -2.36903 63 Ru 0.01693 0.04437 0.15911 64 Ru 0.03312 -0.00882 -0.31218 65 Ru 0.00228 -0.01482 0.03431 66 Ru -0.03033 -0.00992 -0.05140 67 Ru -0.05108 -0.08172 0.01661 68 O -0.03016 0.13077 -0.14909 69 O -0.00368 0.06537 -0.09693 70 O -0.01069 -0.04460 0.08291 71 Ti -0.03614 -0.02315 0.00311 72 Ti -0.10700 0.01782 0.15370 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.203484 0.032226 20.164856 ( 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 0.049722 -0.043762 23.390002 ( 0.0000, 0.0000, 0.0000) 9 O 3.204715 -0.032152 22.792863 ( 0.0000, 0.0000, 0.0000) 10 O 1.244555 1.550013 21.457644 ( 0.0000, 0.0000, 0.0000) 11 O 5.157020 1.554876 21.486717 ( 0.0000, 0.0000, 0.0000) 12 O 0.048726 -0.051317 25.700768 ( 0.0000, 0.0000, 0.0000) 13 O 4.405899 1.572983 24.700917 ( 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 3.195833 3.081376 20.189549 ( 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 0.028637 3.125702 23.434573 ( 0.0000, 0.0000, 0.0000) 23 O 3.174310 3.177455 22.772823 ( 0.0000, 0.0000, 0.0000) 24 O 1.237539 4.664520 21.406500 ( 0.0000, 0.0000, 0.0000) 25 O 5.146852 4.655504 21.416155 ( 0.0000, 0.0000, 0.0000) 26 O -0.087824 3.092741 25.944781 ( 0.0000, 0.0000, 0.0000) 27 O 4.252586 4.766177 24.810649 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199602 6.220969 20.160177 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.046313 6.194330 23.390773 ( 0.0000, 0.0000, 0.0000) 37 O 3.199788 6.227685 22.632236 ( 0.0000, 0.0000, 0.0000) 38 O 1.244261 7.763787 21.408779 ( 0.0000, 0.0000, 0.0000) 39 O 5.151611 7.766710 21.406581 ( 0.0000, 0.0000, 0.0000) 40 O 0.177589 6.084574 25.890425 ( 0.0000, 0.0000, 0.0000) 41 O 4.564423 7.763081 24.696112 ( 0.0000, 0.0000, 0.0000) 42 O 2.061743 7.622097 24.786817 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003497 -0.005746 21.454025 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195546 1.529343 21.484462 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.236401 -0.039424 24.890474 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012632 1.543421 24.707344 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002153 3.101205 21.445306 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184250 4.640214 21.386900 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.101729 3.021804 24.755661 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.005105 6.214882 21.419561 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198437 7.836131 21.399101 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.134860 7.694720 24.708097 ( 0.0000, 0.0000, 0.0000) 68 O 2.573983 3.584037 26.267498 ( 0.0000, 0.0000, 0.0000) 69 O 3.292799 -0.101108 26.600008 ( 0.0000, 0.0000, 0.0000) 70 O 1.968093 1.449267 24.687170 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.430649 6.399275 24.414731 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.236050 4.586151 24.939507 ( 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 00:38:12 -2.39 +inf -527.042591 2 1 iter: 2 00:39:07 -2.54 -2.66 -532.875085 3 1 iter: 3 00:40:01 -2.80 -1.73 -527.044322 3 1 iter: 4 00:40:56 -3.63 -2.90 -527.033199 3 1 iter: 5 00:41:50 -3.90 -3.02 -527.007753 3 1 iter: 6 00:42:44 -4.33 -3.29 -527.008496 3 1 iter: 7 00:43:39 -4.97 -3.49 -527.008342 3 1 iter: 8 00:44:33 -4.99 -3.51 -527.005600 2 1 iter: 9 00:45:27 -4.98 -3.79 -527.001667 2 1 iter: 10 00:46:22 -5.58 -3.53 -527.010487 3 1 iter: 11 00:47:17 -5.36 -3.51 -527.003932 2 1 iter: 12 00:48:11 -5.46 -3.81 -527.007189 2 1 iter: 13 00:49:05 -5.92 -3.91 -527.005181 2 1 iter: 14 00:50:00 -6.34 -4.06 -527.005172 2 1 iter: 15 00:50:55 -6.56 -4.25 -527.004840 2 1 iter: 16 00:51:49 -6.68 -4.38 -527.004938 2 1 iter: 17 00:52:43 -6.91 -4.50 -527.004743 2 1 iter: 18 00:53:38 -6.96 -4.46 -527.005890 2 1 iter: 19 00:54:32 -7.34 -4.36 -527.005103 2 1 iter: 20 00:55:26 -7.45 -4.80 -527.005217 2 1 Converged after 20 iterations. Dipole moment: (-64.956695, -28.568777, -0.271590) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +429.216548 Potential: -587.560946 External: +0.000000 XC: -391.474157 Entropy (-ST): -1.644404 Local: +23.635540 -------------------------- Free energy: -527.827418 Extrapolated: -527.005217 Dipole-layer corrected work functions: 5.685015, 6.508995 eV Fermi level: -6.09700 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19313 0.48225 0 334 -6.15280 0.42399 0 335 -6.07947 0.30419 0 336 -6.02637 0.22027 1 333 -6.17277 0.45390 1 334 -6.11289 0.35975 1 335 -6.08004 0.30513 1 336 -6.02621 0.22003 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00498 0.00043 -0.31001 1 O -0.00963 -0.03138 0.55693 2 O -0.45489 -0.00361 -0.65974 3 O 0.45674 -0.00153 -0.66041 4 O -0.01341 0.00772 -0.06611 5 O -0.03459 0.07248 0.57877 6 O 0.01041 0.02800 -0.05836 7 O -0.01392 0.01238 -0.06648 8 O 0.01115 -0.01904 0.00367 9 O -0.00821 -0.01220 -0.07651 10 O -0.01120 0.05169 0.01960 11 O -0.02436 -0.01420 -0.04194 12 O -0.03191 0.03875 0.04990 13 O 0.02261 0.05303 -0.01619 14 O -0.00488 -0.00235 -0.35492 15 O -0.00205 0.01378 0.53369 16 O -0.45323 0.00407 -0.66303 17 O 0.45161 0.00411 -0.66316 18 O 0.00100 0.00472 0.01417 19 O -0.02766 -0.09876 0.56462 20 O -0.05411 -0.02275 0.00193 21 O 0.04668 -0.01747 -0.00491 22 O 0.07501 0.02525 -0.03347 23 O 0.03597 -0.09208 -0.07300 24 O 0.06647 -0.01471 -0.02482 25 O -0.00167 0.03192 0.01620 26 O -0.00128 -0.12891 0.02424 27 O 0.15881 -0.03389 -0.00229 28 O -0.00823 -0.00566 -0.34558 29 O -0.00390 -0.00317 0.43163 30 O -0.45001 -0.00049 -0.66262 31 O 0.45463 -0.00217 -0.66325 32 O -0.01552 -0.02524 0.01470 33 O -0.01894 0.00264 0.28646 34 O -0.01579 0.00305 -0.00821 35 O 0.01040 0.00850 0.00050 36 O 0.01158 0.02749 0.00939 37 O -0.00400 -0.01840 -0.08557 38 O -0.01820 -0.00268 -0.00242 39 O 0.01545 0.00404 0.06316 40 O -0.02417 0.02945 0.01026 41 O 0.15996 -0.15937 0.01899 42 O -0.10405 -0.04529 0.08451 43 O -0.00386 0.00660 1.43363 44 O 0.00289 -0.00832 1.40700 45 O 0.00194 -0.00702 1.39825 46 Ru -0.00323 -0.00202 1.61760 47 Ru -0.00020 0.02481 -2.40797 48 Ru 0.02475 0.18367 0.02055 49 Ru 0.03169 0.02302 -0.24815 50 Ru 0.00660 0.02016 -0.02477 51 Ru -0.01030 0.00120 -0.02316 52 Ru -0.10758 0.06550 -0.04573 53 Ru -0.02380 0.05928 0.01900 54 Ru -0.00174 0.00721 1.64224 55 Ru -0.00156 0.00979 -2.34645 56 Ru 0.01733 -0.14694 0.25241 57 Ru 0.01053 -0.01345 -0.29050 58 Ru 0.00339 0.03536 0.02903 59 Ru 0.04545 -0.01934 0.05772 60 Ru 0.00501 -0.07667 -0.05748 61 Ru 0.00017 -0.00655 1.63682 62 Ru 0.00059 -0.02664 -2.37684 63 Ru 0.01621 0.04364 0.14929 64 Ru 0.03287 -0.00827 -0.31319 65 Ru 0.01267 -0.01216 0.06471 66 Ru -0.02164 -0.03306 -0.03985 67 Ru -0.00359 -0.09837 0.03636 68 O -0.07052 0.23577 -0.15415 69 O -0.01060 0.08251 -0.07927 70 O -0.04692 0.01138 0.08236 71 Ti -0.06469 -0.03340 0.05263 72 Ti -0.09388 0.03855 0.14193 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.203858 0.031271 20.164046 ( 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 0.052552 -0.042075 23.391366 ( 0.0000, 0.0000, 0.0000) 9 O 3.201870 -0.033724 22.791117 ( 0.0000, 0.0000, 0.0000) 10 O 1.245349 1.551064 21.457076 ( 0.0000, 0.0000, 0.0000) 11 O 5.157107 1.554741 21.481600 ( 0.0000, 0.0000, 0.0000) 12 O 0.049387 -0.052566 25.703912 ( 0.0000, 0.0000, 0.0000) 13 O 4.410019 1.572142 24.701688 ( 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 3.194155 3.081597 20.186822 ( 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 0.029672 3.127795 23.440267 ( 0.0000, 0.0000, 0.0000) 23 O 3.181516 3.172102 22.767132 ( 0.0000, 0.0000, 0.0000) 24 O 1.237397 4.662397 21.406862 ( 0.0000, 0.0000, 0.0000) 25 O 5.146792 4.653740 21.413865 ( 0.0000, 0.0000, 0.0000) 26 O -0.091585 3.090291 25.951046 ( 0.0000, 0.0000, 0.0000) 27 O 4.261237 4.765410 24.807705 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198572 6.220654 20.159432 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.049258 6.194162 23.392213 ( 0.0000, 0.0000, 0.0000) 37 O 3.200249 6.226352 22.631502 ( 0.0000, 0.0000, 0.0000) 38 O 1.245271 7.764379 21.409138 ( 0.0000, 0.0000, 0.0000) 39 O 5.152984 7.767379 21.406830 ( 0.0000, 0.0000, 0.0000) 40 O 0.173168 6.087191 25.892074 ( 0.0000, 0.0000, 0.0000) 41 O 4.561561 7.764590 24.694890 ( 0.0000, 0.0000, 0.0000) 42 O 2.060532 7.619278 24.788760 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005439 -0.005258 21.453647 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195850 1.527927 21.483138 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237073 -0.036181 24.889768 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011506 1.542057 24.709684 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001767 3.101174 21.445523 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184899 4.638343 21.384014 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.096675 3.023214 24.748580 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004938 6.214311 21.419144 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198527 7.836049 21.397746 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.132394 7.694266 24.708196 ( 0.0000, 0.0000, 0.0000) 68 O 2.545100 3.599879 26.244809 ( 0.0000, 0.0000, 0.0000) 69 O 3.297895 -0.103010 26.598052 ( 0.0000, 0.0000, 0.0000) 70 O 1.969926 1.443940 24.689790 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.434143 6.397351 24.410157 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.230576 4.582644 24.947410 ( 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 00:57:32 -2.34 +inf -527.189760 3 1 iter: 2 00:58:27 -2.31 -2.51 -540.868681 3 1 iter: 3 00:59:21 -2.50 -1.55 -527.119713 3 1 iter: 4 01:00:16 -3.28 -2.75 -527.049343 3 1 iter: 5 01:01:11 -4.05 -2.96 -527.023176 3 1 iter: 6 01:02:05 -4.50 -3.37 -527.014792 3 1 iter: 7 01:02:59 -4.68 -3.46 -527.017538 2 1 iter: 8 01:03:54 -4.77 -3.50 -527.023556 2 1 iter: 9 01:04:49 -5.04 -3.30 -527.018774 2 1 iter: 10 01:05:43 -5.19 -3.46 -527.011708 2 1 iter: 11 01:06:37 -5.41 -3.73 -527.014657 2 1 iter: 12 01:07:31 -5.61 -3.89 -527.013722 2 1 iter: 13 01:08:26 -5.98 -3.82 -527.013231 2 1 iter: 14 01:09:20 -6.50 -4.21 -527.013361 2 1 iter: 15 01:10:14 -6.58 -4.14 -527.014901 2 1 iter: 16 01:11:09 -7.02 -4.14 -527.013951 2 1 iter: 17 01:12:03 -7.01 -4.45 -527.014275 2 1 iter: 18 01:12:58 -7.19 -4.44 -527.014225 2 1 iter: 19 01:13:52 -7.15 -4.49 -527.014074 2 1 iter: 20 01:14:47 -7.19 -4.39 -527.013606 2 1 iter: 21 01:15:41 -7.47 -4.49 -527.014292 2 1 Converged after 21 iterations. Dipole moment: (-65.242167, -28.488580, -0.271231) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +429.305176 Potential: -587.643927 External: +0.000000 XC: -391.495940 Entropy (-ST): -1.644098 Local: +23.642447 -------------------------- Free energy: -527.836342 Extrapolated: -527.014292 Dipole-layer corrected work functions: 5.683731, 6.506624 eV Fermi level: -6.09518 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19191 0.48306 0 334 -6.15220 0.42588 0 335 -6.07812 0.30498 0 336 -6.02380 0.21918 1 333 -6.17112 0.45415 1 334 -6.11156 0.36058 1 335 -6.07801 0.30478 1 336 -6.02468 0.22048 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00528 0.00176 -0.30840 1 O -0.01003 -0.03086 0.55539 2 O -0.45460 -0.00375 -0.65905 3 O 0.45652 -0.00158 -0.65956 4 O -0.02363 0.01503 -0.07370 5 O -0.02713 0.06912 0.57460 6 O 0.01089 0.02722 -0.05743 7 O -0.01482 0.00991 -0.06637 8 O -0.00404 -0.03490 -0.01532 9 O 0.03039 0.01256 -0.07195 10 O -0.01385 0.05016 0.03190 11 O -0.01572 -0.02563 -0.00127 12 O -0.04067 0.02200 0.01627 13 O -0.08045 0.12241 -0.01770 14 O -0.00468 -0.00327 -0.35310 15 O -0.00081 0.01464 0.53113 16 O -0.45301 0.00434 -0.66246 17 O 0.45130 0.00437 -0.66233 18 O 0.02523 -0.01600 0.03528 19 O -0.02657 -0.10020 0.56121 20 O -0.05374 -0.02202 0.00259 21 O 0.04546 -0.01620 -0.00634 22 O 0.09167 -0.01788 -0.11972 23 O -0.01112 -0.06280 -0.05408 24 O 0.07770 -0.00214 -0.02736 25 O 0.00334 0.05876 0.03475 26 O 0.00177 -0.17030 0.05409 27 O 0.07097 -0.06008 -0.04295 28 O -0.00810 -0.00694 -0.34389 29 O -0.00344 -0.00313 0.42916 30 O -0.44949 -0.00060 -0.66186 31 O 0.45448 -0.00246 -0.66243 32 O -0.00423 -0.02208 0.02266 33 O -0.01895 0.00339 0.28651 34 O -0.01562 0.00185 -0.00748 35 O 0.00967 0.00896 0.00024 36 O -0.00464 0.04410 -0.03774 37 O -0.00527 -0.02641 -0.15842 38 O -0.03313 -0.02066 -0.00807 39 O 0.00521 0.00005 0.06035 40 O -0.00707 0.04981 0.03461 41 O 0.23147 -0.14802 -0.00166 42 O -0.03920 -0.02766 0.05148 43 O -0.00379 0.00582 1.43926 44 O 0.00286 -0.00748 1.41297 45 O 0.00211 -0.00657 1.40369 46 Ru -0.00313 -0.00214 1.61937 47 Ru -0.00046 0.02467 -2.40190 48 Ru 0.02686 0.17913 0.01371 49 Ru 0.03060 0.02405 -0.24455 50 Ru -0.01708 0.01884 -0.01522 51 Ru -0.00471 0.00384 -0.03448 52 Ru -0.11395 -0.05144 -0.03320 53 Ru -0.02359 0.07422 0.05323 54 Ru -0.00170 0.00760 1.64455 55 Ru -0.00205 0.00894 -2.34057 56 Ru 0.01264 -0.14724 0.23609 57 Ru 0.01263 -0.01317 -0.28832 58 Ru 0.01474 0.03150 0.05605 59 Ru 0.03062 0.00811 0.07838 60 Ru 0.15756 -0.10098 -0.14007 61 Ru 0.00012 -0.00692 1.63859 62 Ru 0.00008 -0.02616 -2.37046 63 Ru 0.01500 0.04286 0.14546 64 Ru 0.03243 -0.00818 -0.31072 65 Ru 0.02657 -0.00877 0.10375 66 Ru -0.00701 -0.05611 -0.02231 67 Ru 0.06011 -0.11779 0.06175 68 O -0.06129 0.24051 -0.04880 69 O -0.02701 0.09867 -0.05356 70 O -0.10601 0.11600 0.06779 71 Ti -0.10750 -0.04382 0.12375 72 Ti -0.08018 0.06648 0.09912 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.203578 0.030962 20.162394 ( 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 0.053229 -0.041736 23.391673 ( 0.0000, 0.0000, 0.0000) 9 O 3.200361 -0.034268 22.788669 ( 0.0000, 0.0000, 0.0000) 10 O 1.245415 1.552789 21.457130 ( 0.0000, 0.0000, 0.0000) 11 O 5.157035 1.554661 21.477894 ( 0.0000, 0.0000, 0.0000) 12 O 0.047459 -0.053218 25.705571 ( 0.0000, 0.0000, 0.0000) 13 O 4.410453 1.572495 24.698303 ( 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 3.193766 3.081492 20.185628 ( 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 0.032581 3.129356 23.441474 ( 0.0000, 0.0000, 0.0000) 23 O 3.185536 3.167905 22.762912 ( 0.0000, 0.0000, 0.0000) 24 O 1.238650 4.661404 21.407016 ( 0.0000, 0.0000, 0.0000) 25 O 5.146980 4.654196 21.413144 ( 0.0000, 0.0000, 0.0000) 26 O -0.091255 3.087416 25.956952 ( 0.0000, 0.0000, 0.0000) 27 O 4.265763 4.763450 24.804401 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197945 6.220045 20.159288 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.051983 6.194693 23.392625 ( 0.0000, 0.0000, 0.0000) 37 O 3.199711 6.225080 22.628905 ( 0.0000, 0.0000, 0.0000) 38 O 1.245221 7.764822 21.408863 ( 0.0000, 0.0000, 0.0000) 39 O 5.153666 7.767989 21.407719 ( 0.0000, 0.0000, 0.0000) 40 O 0.170734 6.089137 25.894796 ( 0.0000, 0.0000, 0.0000) 41 O 4.561901 7.762078 24.695799 ( 0.0000, 0.0000, 0.0000) 42 O 2.058683 7.617112 24.790369 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005770 -0.004453 21.453254 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195902 1.527524 21.481531 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.234774 -0.036621 24.887809 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011047 1.542006 24.711674 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001941 3.102050 21.446586 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185660 4.637507 21.383832 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.099660 3.021289 24.744962 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.004072 6.214393 21.420725 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198526 7.834724 21.396546 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.130951 7.692502 24.710161 ( 0.0000, 0.0000, 0.0000) 68 O 2.534965 3.612092 26.236182 ( 0.0000, 0.0000, 0.0000) 69 O 3.297919 -0.100224 26.596253 ( 0.0000, 0.0000, 0.0000) 70 O 1.968991 1.444777 24.692500 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.432477 6.395467 24.410180 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.228764 4.581296 24.952912 ( 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 01:17:47 -2.74 +inf -527.657382 3 1 iter: 2 01:18:41 -1.55 -2.15 -592.152836 4 1 iter: 3 01:19:36 -1.84 -1.27 -528.432927 35 1 iter: 4 01:20:31 -2.34 -2.13 -527.194533 3 1 iter: 5 01:21:25 -2.85 -2.64 -527.112837 3 1 iter: 6 01:22:20 -3.27 -2.72 -527.051218 3 1 iter: 7 01:23:15 -3.51 -3.17 -527.021037 3 1 iter: 8 01:24:09 -4.19 -3.29 -527.054639 3 1 iter: 9 01:25:04 -4.34 -3.03 -527.030362 3 1 iter: 10 01:25:59 -4.64 -3.58 -527.029868 2 1 iter: 11 01:26:54 -4.87 -3.58 -527.025718 2 1 iter: 12 01:27:49 -5.15 -3.83 -527.025712 2 1 iter: 13 01:28:43 -5.35 -3.85 -527.024765 2 1 iter: 14 01:29:38 -5.57 -4.11 -527.025121 2 1 iter: 15 01:30:33 -5.84 -4.29 -527.024286 2 1 iter: 16 01:31:27 -6.24 -4.13 -527.027069 2 1 iter: 17 01:32:22 -6.31 -4.00 -527.024934 2 1 iter: 18 01:33:17 -6.62 -4.45 -527.025198 2 1 iter: 19 01:34:12 -6.89 -4.39 -527.025007 2 1 iter: 20 01:35:07 -7.16 -4.54 -527.025337 2 1 iter: 21 01:36:02 -7.24 -4.69 -527.025004 2 1 iter: 22 01:36:56 -7.31 -4.57 -527.025715 2 1 iter: 23 01:37:51 -7.60 -4.59 -527.025244 2 1 Converged after 23 iterations. Dipole moment: (-65.540394, -28.648206, -0.271593) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +428.624273 Potential: -587.083694 External: +0.000000 XC: -391.388616 Entropy (-ST): -1.645299 Local: +23.645442 -------------------------- Free energy: -527.847894 Extrapolated: -527.025244 Dipole-layer corrected work functions: 5.684591, 6.508581 eV Fermi level: -6.09659 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19278 0.48234 0 334 -6.15357 0.42582 0 335 -6.08015 0.30601 0 336 -6.02514 0.21907 1 333 -6.17242 0.45399 1 334 -6.11253 0.35986 1 335 -6.07932 0.30462 1 336 -6.02655 0.22116 Gap: 0.032 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00512 0.00248 -0.30791 1 O -0.00992 -0.03024 0.55319 2 O -0.45441 -0.00415 -0.66051 3 O 0.45644 -0.00194 -0.66093 4 O -0.02469 0.00436 -0.05636 5 O -0.02442 0.06920 0.57215 6 O 0.01135 0.02706 -0.05938 7 O -0.01546 0.00954 -0.06864 8 O -0.00434 -0.03225 -0.00548 9 O 0.03737 0.01638 -0.04704 10 O -0.01333 0.03618 0.03499 11 O -0.00570 -0.02183 0.03045 12 O -0.03205 0.01675 0.00890 13 O -0.06823 0.07240 0.01089 14 O -0.00462 -0.00316 -0.35237 15 O -0.00022 0.01430 0.53022 16 O -0.45291 0.00429 -0.66392 17 O 0.45116 0.00432 -0.66360 18 O 0.02945 -0.01012 0.03556 19 O -0.02581 -0.09688 0.56595 20 O -0.05280 -0.02179 0.00090 21 O 0.04442 -0.01599 -0.00912 22 O 0.07259 -0.02345 -0.07180 23 O -0.01055 -0.06624 -0.03072 24 O 0.05990 0.00169 -0.01812 25 O 0.00774 0.05436 0.04556 26 O -0.02284 -0.14761 0.01539 27 O 0.06527 -0.04920 -0.04982 28 O -0.00827 -0.00692 -0.34263 29 O -0.00338 -0.00290 0.42968 30 O -0.44922 -0.00011 -0.66329 31 O 0.45435 -0.00210 -0.66379 32 O 0.00307 -0.02368 0.01733 33 O -0.01793 0.00447 0.30187 34 O -0.01520 0.00068 -0.00810 35 O 0.00880 0.00856 -0.00176 36 O -0.00508 0.04074 -0.02035 37 O 0.00283 -0.01561 -0.07884 38 O -0.02700 -0.01864 -0.00653 39 O 0.00259 -0.00596 0.05496 40 O -0.01340 0.04137 0.04448 41 O 0.14731 -0.15837 -0.01438 42 O -0.01150 -0.02572 0.03795 43 O -0.00380 0.00587 1.43383 44 O 0.00302 -0.00783 1.40783 45 O 0.00213 -0.00591 1.39893 46 Ru -0.00311 -0.00183 1.61901 47 Ru -0.00090 0.02406 -2.40751 48 Ru 0.02678 0.17714 0.00290 49 Ru 0.02996 0.02524 -0.24335 50 Ru -0.01996 0.01002 -0.00635 51 Ru -0.00266 -0.00916 -0.04092 52 Ru -0.08170 -0.06506 -0.03736 53 Ru -0.03043 0.06181 0.04000 54 Ru -0.00164 0.00677 1.64413 55 Ru -0.00219 0.00830 -2.34525 56 Ru 0.01010 -0.14781 0.22983 57 Ru 0.01304 -0.01335 -0.28492 58 Ru 0.01692 0.02541 0.03666 59 Ru 0.02581 0.01724 0.05207 60 Ru 0.07605 0.03203 -0.02780 61 Ru 0.00012 -0.00638 1.63800 62 Ru -0.00019 -0.02502 -2.37555 63 Ru 0.01432 0.04206 0.14263 64 Ru 0.03296 -0.01087 -0.30875 65 Ru 0.02388 -0.00477 0.08416 66 Ru -0.00417 -0.03937 -0.02958 67 Ru 0.07688 -0.07593 0.04016 68 O -0.03106 0.15305 -0.21397 69 O -0.01837 0.07078 -0.04071 70 O -0.07176 0.07682 0.05615 71 Ti -0.08201 -0.03867 0.09721 72 Ti -0.04839 0.04088 0.08332 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O RuO Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.203124 0.030157 20.159549 ( 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 0.055150 -0.040691 23.392668 ( 0.0000, 0.0000, 0.0000) 9 O 3.197894 -0.035143 22.784515 ( 0.0000, 0.0000, 0.0000) 10 O 1.245830 1.555561 21.457292 ( 0.0000, 0.0000, 0.0000) 11 O 5.157114 1.554127 21.471443 ( 0.0000, 0.0000, 0.0000) 12 O 0.045271 -0.054375 25.709130 ( 0.0000, 0.0000, 0.0000) 13 O 4.412173 1.573181 24.695765 ( 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 3.192907 3.081313 20.183246 ( 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 0.036650 3.131029 23.444536 ( 0.0000, 0.0000, 0.0000) 23 O 3.193683 3.159722 22.754984 ( 0.0000, 0.0000, 0.0000) 24 O 1.240486 4.659287 21.407437 ( 0.0000, 0.0000, 0.0000) 25 O 5.147303 4.654490 21.411828 ( 0.0000, 0.0000, 0.0000) 26 O -0.093372 3.081031 25.967561 ( 0.0000, 0.0000, 0.0000) 27 O 4.277732 4.760049 24.797668 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196836 6.219032 20.158875 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.055890 6.196732 23.393465 ( 0.0000, 0.0000, 0.0000) 37 O 3.199611 6.222832 22.624983 ( 0.0000, 0.0000, 0.0000) 38 O 1.245459 7.765471 21.408644 ( 0.0000, 0.0000, 0.0000) 39 O 5.155108 7.769087 21.409296 ( 0.0000, 0.0000, 0.0000) 40 O 0.164130 6.094262 25.900104 ( 0.0000, 0.0000, 0.0000) 41 O 4.560716 7.757661 24.695827 ( 0.0000, 0.0000, 0.0000) 42 O 2.056111 7.613267 24.793106 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.006884 -0.003235 21.452566 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196176 1.526214 21.478497 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.231923 -0.036629 24.885091 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010427 1.541654 24.715258 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002131 3.103144 21.448303 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187113 4.635752 21.382345 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.101717 3.021388 24.736306 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002768 6.214306 21.423202 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198673 7.832920 21.394136 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.128255 7.690426 24.712620 ( 0.0000, 0.0000, 0.0000) 68 O 2.510323 3.633466 26.213031 ( 0.0000, 0.0000, 0.0000) 69 O 3.300078 -0.096714 26.593424 ( 0.0000, 0.0000, 0.0000) 70 O 1.968155 1.444440 24.697321 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.430639 6.390453 24.408492 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.222336 4.578535 24.964842 ( 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 01:39:56 -2.23 +inf -527.035574 3 1 iter: 2 01:40:50 -2.92 -2.98 -527.684002 4 1 iter: 3 01:41:44 -3.35 -2.26 -527.105396 3 1 iter: 4 01:42:39 -3.89 -2.64 -527.055566 3 1 iter: 5 01:43:33 -4.47 -3.20 -527.057153 2 1 iter: 6 01:44:27 -4.66 -3.12 -527.038286 3 1 iter: 7 01:45:22 -5.02 -3.48 -527.042691 3 1 iter: 8 01:46:17 -4.91 -3.59 -527.038255 2 1 iter: 9 01:47:11 -5.14 -3.64 -527.037926 2 1 iter: 10 01:48:05 -5.37 -3.70 -527.037887 2 1 iter: 11 01:49:00 -5.16 -3.58 -527.062533 2 1 iter: 12 01:49:54 -5.18 -3.07 -527.040916 2 1 iter: 13 01:50:49 -5.76 -4.10 -527.039442 2 1 iter: 14 01:51:43 -6.23 -4.19 -527.040493 2 1 iter: 15 01:52:37 -6.68 -4.26 -527.040438 2 1 iter: 16 01:53:32 -6.64 -4.30 -527.039579 2 1 iter: 17 01:54:26 -6.72 -4.25 -527.039757 2 1 iter: 18 01:55:20 -6.73 -4.54 -527.040682 2 1 iter: 19 01:56:15 -7.13 -4.34 -527.040302 2 1 iter: 20 01:57:09 -7.64 -4.71 -527.040147 2 1 Converged after 20 iterations. Dipole moment: (-65.961265, -28.880531, -0.271505) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +427.931237 Potential: -586.528970 External: +0.000000 XC: -391.264272 Entropy (-ST): -1.645217 Local: +23.644466 -------------------------- Free energy: -527.862756 Extrapolated: -527.040147 Dipole-layer corrected work functions: 5.683805, 6.507528 eV Fermi level: -6.09567 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19215 0.48273 0 334 -6.15282 0.42609 0 335 -6.08025 0.30769 0 336 -6.02378 0.21844 1 333 -6.17089 0.45311 1 334 -6.11169 0.35999 1 335 -6.07824 0.30436 1 336 -6.02666 0.22268 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00521 0.00375 -0.30948 1 O -0.00979 -0.02924 0.54708 2 O -0.45439 -0.00404 -0.65897 3 O 0.45657 -0.00175 -0.65933 4 O -0.02763 -0.00547 -0.04775 5 O -0.01859 0.06909 0.56798 6 O 0.01290 0.02696 -0.06102 7 O -0.01701 0.00925 -0.07147 8 O -0.01018 -0.03264 -0.00791 9 O 0.05224 0.02695 -0.01618 10 O -0.01555 0.01775 0.03350 11 O 0.00781 -0.01670 0.08266 12 O -0.02874 0.00020 -0.00959 13 O -0.10302 0.06041 0.01654 14 O -0.00430 -0.00320 -0.35383 15 O 0.00097 0.01512 0.52550 16 O -0.45297 0.00426 -0.66235 17 O 0.45115 0.00430 -0.66174 18 O 0.04192 -0.01512 0.04020 19 O -0.02515 -0.09254 0.57006 20 O -0.05154 -0.02190 -0.00073 21 O 0.04300 -0.01600 -0.01250 22 O 0.06443 -0.01628 -0.02278 23 O -0.03461 -0.04348 0.01393 24 O 0.04696 0.00744 -0.00570 25 O 0.01521 0.05377 0.06175 26 O -0.02910 -0.14971 -0.00468 27 O -0.00023 -0.05192 0.00245 28 O -0.00847 -0.00725 -0.34344 29 O -0.00319 -0.00367 0.42796 30 O -0.44914 -0.00015 -0.66173 31 O 0.45456 -0.00234 -0.66211 32 O 0.01663 -0.02074 0.01474 33 O -0.01656 0.00541 0.31869 34 O -0.01433 -0.00130 -0.00959 35 O 0.00727 0.00752 -0.00504 36 O -0.00147 0.03980 -0.01458 37 O 0.00640 0.00125 -0.01808 38 O -0.02363 -0.02134 -0.00788 39 O -0.00720 -0.01262 0.04095 40 O -0.01704 0.04904 0.08522 41 O 0.08076 -0.15930 -0.03316 42 O 0.03407 -0.02170 0.01417 43 O -0.00382 0.00553 1.43756 44 O 0.00318 -0.00635 1.41195 45 O 0.00227 -0.00629 1.40300 46 Ru -0.00300 -0.00170 1.62004 47 Ru -0.00149 0.02409 -2.40424 48 Ru 0.02707 0.17264 -0.01458 49 Ru 0.02803 0.02918 -0.23930 50 Ru -0.03128 -0.00531 0.01289 51 Ru 0.00389 -0.02204 -0.04446 52 Ru -0.04326 -0.09933 -0.01820 53 Ru -0.02700 0.04121 0.04520 54 Ru -0.00157 0.00704 1.64540 55 Ru -0.00261 0.00706 -2.34294 56 Ru 0.00568 -0.14784 0.21721 57 Ru 0.01409 -0.01280 -0.27890 58 Ru 0.02538 0.01376 0.02188 59 Ru 0.01217 0.03061 0.02382 60 Ru 0.05227 0.11244 0.01396 61 Ru 0.00008 -0.00678 1.63894 62 Ru -0.00058 -0.02407 -2.37225 63 Ru 0.01272 0.03980 0.13736 64 Ru 0.03350 -0.01672 -0.30507 65 Ru 0.02241 0.00440 0.07007 66 Ru 0.00299 -0.02684 -0.02835 67 Ru 0.10280 -0.02596 0.02818 68 O 0.03995 0.20183 -0.32743 69 O -0.01908 0.04678 -0.03547 70 O -0.05053 0.08103 0.02455 71 Ti -0.05515 -0.02070 0.09631 72 Ti -0.01561 0.00115 0.00498 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.202532 0.029303 20.156538 ( 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 0.057162 -0.040081 23.393718 ( 0.0000, 0.0000, 0.0000) 9 O 3.195401 -0.036241 22.780588 ( 0.0000, 0.0000, 0.0000) 10 O 1.246064 1.558423 21.457670 ( 0.0000, 0.0000, 0.0000) 11 O 5.157286 1.553689 21.465994 ( 0.0000, 0.0000, 0.0000) 12 O 0.043065 -0.055478 25.712634 ( 0.0000, 0.0000, 0.0000) 13 O 4.413406 1.574417 24.693542 ( 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 3.192235 3.081184 20.181303 ( 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 0.041098 3.133169 23.447763 ( 0.0000, 0.0000, 0.0000) 23 O 3.201613 3.151422 22.747773 ( 0.0000, 0.0000, 0.0000) 24 O 1.242591 4.657211 21.407596 ( 0.0000, 0.0000, 0.0000) 25 O 5.147659 4.655098 21.410976 ( 0.0000, 0.0000, 0.0000) 26 O -0.095129 3.073624 25.977019 ( 0.0000, 0.0000, 0.0000) 27 O 4.288705 4.756913 24.791991 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195834 6.217830 20.158573 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.059775 6.198358 23.394481 ( 0.0000, 0.0000, 0.0000) 37 O 3.199523 6.221189 22.621695 ( 0.0000, 0.0000, 0.0000) 38 O 1.245511 7.766040 21.408376 ( 0.0000, 0.0000, 0.0000) 39 O 5.156465 7.770005 21.411340 ( 0.0000, 0.0000, 0.0000) 40 O 0.158163 6.099333 25.905399 ( 0.0000, 0.0000, 0.0000) 41 O 4.559719 7.752745 24.696039 ( 0.0000, 0.0000, 0.0000) 42 O 2.053840 7.609732 24.796234 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.007847 -0.002126 21.452136 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196385 1.524739 21.475372 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229627 -0.036980 24.881915 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010011 1.541201 24.718581 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002448 3.104350 21.449899 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.188667 4.634102 21.381118 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.102522 3.021809 24.727944 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001452 6.214215 21.425885 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198695 7.831119 21.391441 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.126140 7.688632 24.715006 ( 0.0000, 0.0000, 0.0000) 68 O 2.487707 3.656070 26.188999 ( 0.0000, 0.0000, 0.0000) 69 O 3.301880 -0.093274 26.589674 ( 0.0000, 0.0000, 0.0000) 70 O 1.967201 1.443671 24.702342 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.428745 6.386005 24.407337 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.216736 4.575552 24.975908 ( 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 01:59:14 -2.24 +inf -527.164737 3 1 iter: 2 02:00:08 -2.15 -2.47 -542.557426 3 1 iter: 3 02:01:03 -2.37 -1.53 -527.151585 3 1 iter: 4 02:01:57 -3.18 -2.72 -527.113787 3 1 iter: 5 02:02:52 -3.55 -2.82 -527.067582 3 1 iter: 6 02:03:46 -3.95 -3.23 -527.054866 3 1 iter: 7 02:04:41 -4.46 -3.28 -527.054645 3 1 iter: 8 02:05:35 -4.92 -3.55 -527.064121 3 1 iter: 9 02:06:30 -4.68 -3.28 -527.048162 3 1 iter: 10 02:07:24 -5.19 -3.29 -527.050753 2 1 iter: 11 02:08:19 -5.33 -3.74 -527.049158 2 1 iter: 12 02:09:13 -5.26 -3.40 -527.053289 2 1 iter: 13 02:10:07 -5.71 -3.85 -527.053891 2 1 iter: 14 02:11:02 -6.09 -4.03 -527.052942 2 1 iter: 15 02:11:56 -6.36 -4.23 -527.052451 2 1 iter: 16 02:12:50 -6.75 -4.39 -527.052348 2 1 iter: 17 02:13:44 -6.85 -4.42 -527.052896 2 1 iter: 18 02:14:39 -6.75 -4.32 -527.052043 2 1 iter: 19 02:15:33 -7.02 -4.52 -527.053084 2 1 iter: 20 02:16:27 -7.36 -4.37 -527.052383 2 1 iter: 21 02:17:22 -7.79 -4.75 -527.052712 2 1 Converged after 21 iterations. Dipole moment: (-66.388125, -29.025984, -0.270525) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +427.279173 Potential: -585.991298 External: +0.000000 XC: -391.156647 Entropy (-ST): -1.644955 Local: +23.638537 -------------------------- Free energy: -527.875190 Extrapolated: -527.052712 Dipole-layer corrected work functions: 5.683924, 6.504672 eV Fermi level: -6.09430 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.19065 0.48255 0 334 -6.15186 0.42670 0 335 -6.07949 0.30869 0 336 -6.02185 0.21761 1 333 -6.16914 0.45255 1 334 -6.11035 0.36003 1 335 -6.07666 0.30402 1 336 -6.02598 0.22369 Gap: 0.031 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00518 0.00512 -0.30943 1 O -0.00954 -0.02791 0.54208 2 O -0.45398 -0.00401 -0.65973 3 O 0.45629 -0.00167 -0.65997 4 O -0.02810 -0.01512 -0.02989 5 O -0.01289 0.06867 0.56516 6 O 0.01440 0.02696 -0.06324 7 O -0.01885 0.00900 -0.07406 8 O -0.01787 -0.03218 -0.00517 9 O 0.06546 0.03909 0.03236 10 O -0.02094 -0.00890 0.02485 11 O 0.02598 -0.01373 0.13474 12 O -0.02495 -0.01824 -0.03901 13 O -0.13187 0.04092 0.01960 14 O -0.00404 -0.00328 -0.35433 15 O 0.00199 0.01542 0.52236 16 O -0.45276 0.00409 -0.66315 17 O 0.45086 0.00415 -0.66225 18 O 0.05305 -0.01945 0.04579 19 O -0.02493 -0.08755 0.57591 20 O -0.05007 -0.02189 -0.00182 21 O 0.04135 -0.01604 -0.01541 22 O 0.04335 -0.01334 0.00954 23 O -0.05293 -0.01367 0.06536 24 O 0.03521 0.01919 0.00936 25 O 0.02532 0.05031 0.07709 26 O -0.04800 -0.09850 -0.02749 27 O -0.02925 -0.03430 0.00495 28 O -0.00865 -0.00754 -0.34296 29 O -0.00299 -0.00455 0.42715 30 O -0.44858 0.00003 -0.66261 31 O 0.45431 -0.00234 -0.66286 32 O 0.03046 -0.01704 0.00899 33 O -0.01545 0.00644 0.34005 34 O -0.01322 -0.00344 -0.01000 35 O 0.00536 0.00650 -0.00757 36 O -0.01371 0.03180 -0.00641 37 O 0.01264 0.02480 0.04982 38 O -0.01678 -0.02199 -0.00980 39 O -0.02854 -0.02029 0.01768 40 O -0.02326 -0.00511 0.11112 41 O 0.01843 -0.13215 -0.06079 42 O 0.07897 -0.01370 -0.00693 43 O -0.00387 0.00573 1.43765 44 O 0.00333 -0.00531 1.41216 45 O 0.00234 -0.00680 1.40352 46 Ru -0.00288 -0.00107 1.61893 47 Ru -0.00204 0.02390 -2.40616 48 Ru 0.02649 0.16826 -0.03765 49 Ru 0.02679 0.03155 -0.23600 50 Ru -0.03945 -0.01736 0.03212 51 Ru 0.00956 -0.03486 -0.04561 52 Ru -0.01776 -0.12342 -0.01379 53 Ru -0.02854 0.01834 0.05333 54 Ru -0.00151 0.00697 1.64444 55 Ru -0.00291 0.00567 -2.34545 56 Ru 0.00167 -0.14721 0.20434 57 Ru 0.01502 -0.01204 -0.27210 58 Ru 0.03071 0.00497 0.01324 59 Ru 0.00036 0.04206 0.00454 60 Ru 0.05491 0.16431 0.02412 61 Ru 0.00004 -0.00735 1.63756 62 Ru -0.00102 -0.02263 -2.37351 63 Ru 0.01151 0.03665 0.13200 64 Ru 0.03430 -0.02150 -0.30026 65 Ru 0.02113 0.00982 0.05434 66 Ru 0.01095 -0.01848 -0.01877 67 Ru 0.12231 0.01419 0.02273 68 O 0.03734 0.16268 -0.34794 69 O -0.02157 0.02163 0.00176 70 O -0.02916 0.08945 -0.02421 71 Ti -0.03892 -0.02142 0.09174 72 Ti -0.00102 -0.03439 -0.06620 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO O O O Ru Ru O O ORu O Ru Ru 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 3.201639 0.028373 20.153192 ( 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 0.058958 -0.039943 23.394800 ( 0.0000, 0.0000, 0.0000) 9 O 3.193628 -0.036951 22.777171 ( 0.0000, 0.0000, 0.0000) 10 O 1.246004 1.561144 21.458310 ( 0.0000, 0.0000, 0.0000) 11 O 5.157764 1.553023 21.462286 ( 0.0000, 0.0000, 0.0000) 12 O 0.040779 -0.056481 25.715757 ( 0.0000, 0.0000, 0.0000) 13 O 4.413444 1.576440 24.692309 ( 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 3.192136 3.080907 20.180107 ( 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 0.045667 3.134942 23.450481 ( 0.0000, 0.0000, 0.0000) 23 O 3.208887 3.143141 22.741652 ( 0.0000, 0.0000, 0.0000) 24 O 1.245200 4.655423 21.407749 ( 0.0000, 0.0000, 0.0000) 25 O 5.148253 4.656313 21.411138 ( 0.0000, 0.0000, 0.0000) 26 O -0.097460 3.065118 25.985583 ( 0.0000, 0.0000, 0.0000) 27 O 4.300615 4.753793 24.786277 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195163 6.216441 20.158408 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.062806 6.200537 23.395502 ( 0.0000, 0.0000, 0.0000) 37 O 3.199747 6.220194 22.619156 ( 0.0000, 0.0000, 0.0000) 38 O 1.245358 7.766382 21.408019 ( 0.0000, 0.0000, 0.0000) 39 O 5.157384 7.770694 21.413727 ( 0.0000, 0.0000, 0.0000) 40 O 0.151669 6.104123 25.911628 ( 0.0000, 0.0000, 0.0000) 41 O 4.558837 7.746194 24.695543 ( 0.0000, 0.0000, 0.0000) 42 O 2.052163 7.606462 24.799500 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.008484 -0.001201 21.452027 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196631 1.522930 21.471927 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.227285 -0.038076 24.878474 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010161 1.540870 24.722002 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003022 3.105625 21.451637 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.190399 4.632718 21.380184 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.103393 3.023538 24.718756 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000032 6.214157 21.429142 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198735 7.829221 21.388509 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.124931 7.687253 24.717408 ( 0.0000, 0.0000, 0.0000) 68 O 2.466703 3.678684 26.163554 ( 0.0000, 0.0000, 0.0000) 69 O 3.303219 -0.089425 26.586015 ( 0.0000, 0.0000, 0.0000) 70 O 1.965894 1.443720 24.707008 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.426062 6.380849 24.407061 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.211341 4.572561 24.986480 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:19:27 -2.24 +inf -527.258560 3 1 iter: 2 02:20:21 -1.96 -2.37 -551.896468 3 1 iter: 3 02:21:15 -2.17 -1.43 -527.239898 4 1 iter: 4 02:22:10 -2.94 -2.58 -527.147669 3 1 iter: 5 02:23:04 -3.37 -2.74 -527.086800 2 1 iter: 6 02:23:59 -3.82 -3.13 -527.075202 3 1 iter: 7 02:24:53 -4.14 -3.17 -527.062302 2 1 iter: 8 02:25:48 -4.82 -3.51 -527.081402 3 1 iter: 9 02:26:42 -4.59 -3.14 -527.058760 3 1 iter: 10 02:27:37 -5.03 -3.24 -527.060642 2 1 iter: 11 02:28:31 -5.19 -3.65 -527.059847 2 1 iter: 12 02:29:25 -5.31 -3.37 -527.061061 3 1 iter: 13 02:30:19 -5.45 -3.71 -527.063226 3 1 iter: 14 02:31:13 -5.92 -4.10 -527.063322 2 1 iter: 15 02:32:08 -6.43 -4.18 -527.062683 2 1 iter: 16 02:33:02 -6.58 -4.31 -527.062966 2 1 iter: 17 02:33:56 -6.57 -4.36 -527.062212 2 1 iter: 18 02:34:50 -6.89 -4.40 -527.063824 2 1 iter: 19 02:35:45 -6.80 -4.02 -527.062694 2 1 iter: 20 02:36:39 -7.07 -4.46 -527.062347 2 1 iter: 21 02:37:33 -7.36 -4.60 -527.063108 2 1 iter: 22 02:38:28 -7.45 -4.41 -527.062697 2 1 Converged after 22 iterations. Dipole moment: (-66.720028, -29.147198, -0.268604) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +426.669712 Potential: -585.490691 External: +0.000000 XC: -391.055262 Entropy (-ST): -1.645225 Local: +23.636157 -------------------------- Free energy: -527.885310 Extrapolated: -527.062697 Dipole-layer corrected work functions: 5.684276, 6.499197 eV Fermi level: -6.09174 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.18790 0.48229 0 334 -6.14962 0.42720 0 335 -6.07776 0.31008 0 336 -6.01862 0.21662 1 333 -6.16597 0.45167 1 334 -6.10759 0.35970 1 335 -6.07391 0.30371 1 336 -6.02426 0.22496 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00508 0.00628 -0.31040 1 O -0.00904 -0.02673 0.53614 2 O -0.45439 -0.00389 -0.66047 3 O 0.45680 -0.00151 -0.66065 4 O -0.02249 -0.02474 -0.01448 5 O -0.00897 0.06922 0.56394 6 O 0.01570 0.02727 -0.06595 7 O -0.02023 0.00978 -0.07703 8 O -0.02440 -0.02795 -0.00212 9 O 0.06684 0.04348 0.07016 10 O -0.02466 -0.03529 0.00726 11 O 0.03831 -0.01332 0.15991 12 O -0.02765 -0.03176 -0.06127 13 O -0.14207 0.02190 0.01298 14 O -0.00379 -0.00318 -0.35583 15 O 0.00273 0.01570 0.51928 16 O -0.45335 0.00389 -0.66386 17 O 0.45138 0.00400 -0.66275 18 O 0.06011 -0.02136 0.03939 19 O -0.02529 -0.08218 0.58178 20 O -0.04882 -0.02234 -0.00386 21 O 0.04033 -0.01675 -0.01855 22 O 0.03024 -0.00611 0.03162 23 O -0.10048 0.04692 0.04699 24 O 0.02542 0.02532 0.02429 25 O 0.03385 0.04122 0.08673 26 O -0.06107 -0.02939 -0.05592 27 O -0.12484 -0.02836 0.03036 28 O -0.00889 -0.00761 -0.34340 29 O -0.00298 -0.00560 0.42730 30 O -0.44892 0.00015 -0.66343 31 O 0.45488 -0.00236 -0.66357 32 O 0.04115 -0.01139 0.00131 33 O -0.01407 0.00692 0.35988 34 O -0.01208 -0.00554 -0.01130 35 O 0.00354 0.00490 -0.01087 36 O -0.00998 0.02507 0.01415 37 O 0.01678 0.04021 0.10646 38 O -0.00558 -0.02015 -0.01217 39 O -0.04436 -0.02678 -0.00774 40 O -0.03592 -0.07626 0.10613 41 O -0.03946 -0.11532 -0.08769 42 O 0.10491 -0.00619 -0.00865 43 O -0.00398 0.00587 1.43712 44 O 0.00348 -0.00408 1.41222 45 O 0.00239 -0.00741 1.40343 46 Ru -0.00275 -0.00080 1.61857 47 Ru -0.00249 0.02348 -2.40792 48 Ru 0.02481 0.16408 -0.06594 49 Ru 0.02555 0.03375 -0.23363 50 Ru -0.04521 -0.03292 0.04913 51 Ru 0.01601 -0.04379 -0.03529 52 Ru 0.00362 -0.11863 -0.00714 53 Ru -0.02875 -0.00601 0.04811 54 Ru -0.00149 0.00704 1.64439 55 Ru -0.00303 0.00470 -2.34794 56 Ru -0.00133 -0.14622 0.19402 57 Ru 0.01535 -0.01018 -0.26627 58 Ru 0.03504 -0.00434 0.00376 59 Ru -0.00855 0.05024 -0.01317 60 Ru 0.06579 0.16125 0.01647 61 Ru 0.00002 -0.00770 1.63699 62 Ru -0.00131 -0.02120 -2.37570 63 Ru 0.01075 0.03320 0.12501 64 Ru 0.03515 -0.02726 -0.29621 65 Ru 0.01439 0.01828 0.02980 66 Ru 0.01652 -0.00633 -0.00425 67 Ru 0.11230 0.03536 0.01472 68 O 0.00494 0.21085 -0.38456 69 O -0.00997 -0.00049 0.02945 70 O -0.01241 0.08102 -0.06381 71 Ti -0.01661 -0.02070 0.07837 72 Ti 0.02059 -0.06067 -0.11615 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO 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 3.200820 0.027347 20.149978 ( 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 0.060844 -0.040086 23.396026 ( 0.0000, 0.0000, 0.0000) 9 O 3.191540 -0.038023 22.774356 ( 0.0000, 0.0000, 0.0000) 10 O 1.245759 1.563688 21.458821 ( 0.0000, 0.0000, 0.0000) 11 O 5.158350 1.552512 21.459359 ( 0.0000, 0.0000, 0.0000) 12 O 0.038468 -0.057486 25.718688 ( 0.0000, 0.0000, 0.0000) 13 O 4.413606 1.578400 24.690870 ( 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 3.192063 3.080735 20.179115 ( 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 0.050393 3.137543 23.453642 ( 0.0000, 0.0000, 0.0000) 23 O 3.215669 3.135507 22.735590 ( 0.0000, 0.0000, 0.0000) 24 O 1.247888 4.653710 21.407769 ( 0.0000, 0.0000, 0.0000) 25 O 5.148891 4.657511 21.411500 ( 0.0000, 0.0000, 0.0000) 26 O -0.099256 3.057284 25.992545 ( 0.0000, 0.0000, 0.0000) 27 O 4.310522 4.751202 24.781549 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194570 6.214981 20.158252 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.066066 6.201779 23.397055 ( 0.0000, 0.0000, 0.0000) 37 O 3.199904 6.219764 22.617649 ( 0.0000, 0.0000, 0.0000) 38 O 1.245219 7.766746 21.407629 ( 0.0000, 0.0000, 0.0000) 39 O 5.158099 7.771166 21.416192 ( 0.0000, 0.0000, 0.0000) 40 O 0.146151 6.107234 25.916950 ( 0.0000, 0.0000, 0.0000) 41 O 4.558036 7.739855 24.695122 ( 0.0000, 0.0000, 0.0000) 42 O 2.050446 7.603484 24.803314 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009123 -0.000427 21.452159 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196820 1.520950 21.468702 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.225395 -0.038569 24.874588 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010363 1.540304 24.725090 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003625 3.106945 21.453138 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192172 4.631332 21.379407 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.102879 3.024661 24.709974 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001253 6.214069 21.432080 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198625 7.827515 21.385569 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.123856 7.685775 24.719673 ( 0.0000, 0.0000, 0.0000) 68 O 2.446049 3.701792 26.138267 ( 0.0000, 0.0000, 0.0000) 69 O 3.304564 -0.086164 26.581840 ( 0.0000, 0.0000, 0.0000) 70 O 1.964789 1.442839 24.711452 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.424050 6.376732 24.406881 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.207438 4.569224 24.995850 ( 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 02:40:32 -2.29 +inf -527.067239 3 1 iter: 2 02:41:27 -2.91 -2.97 -528.401868 4 1 iter: 3 02:42:21 -3.32 -2.07 -527.089079 3 1 iter: 4 02:43:16 -4.00 -3.20 -527.088090 3 1 iter: 5 02:44:10 -4.54 -3.11 -527.082569 3 1 iter: 6 02:45:04 -4.57 -3.21 -527.067511 3 1 iter: 7 02:45:59 -5.17 -3.46 -527.073248 3 1 iter: 8 02:46:53 -5.09 -3.56 -527.069244 2 1 iter: 9 02:47:48 -5.12 -3.69 -527.068395 2 1 iter: 10 02:48:42 -5.40 -3.72 -527.067665 2 1 iter: 11 02:49:37 -5.62 -3.49 -527.073719 2 1 iter: 12 02:50:31 -5.78 -3.57 -527.071113 2 1 iter: 13 02:51:25 -5.81 -4.05 -527.069800 2 1 iter: 14 02:52:19 -6.15 -4.17 -527.071459 2 1 iter: 15 02:53:13 -6.77 -4.22 -527.071118 2 1 iter: 16 02:54:08 -6.83 -4.20 -527.070384 2 1 iter: 17 02:55:02 -6.92 -4.26 -527.070439 2 1 iter: 18 02:55:56 -6.81 -4.48 -527.070658 2 1 iter: 19 02:56:50 -6.94 -4.54 -527.070182 2 1 iter: 20 02:57:45 -7.38 -4.66 -527.070790 2 1 iter: 21 02:58:39 -7.39 -4.71 -527.070847 2 1 iter: 22 02:59:33 -7.74 -4.46 -527.070586 2 1 Converged after 22 iterations. Dipole moment: (-67.039842, -29.187245, -0.267536) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +426.241150 Potential: -585.147018 External: +0.000000 XC: -390.985961 Entropy (-ST): -1.644977 Local: +23.643732 -------------------------- Free energy: -527.893075 Extrapolated: -527.070586 Dipole-layer corrected work functions: 5.683974, 6.495656 eV Fermi level: -6.08982 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.18584 0.48212 0 334 -6.14835 0.42820 0 335 -6.07606 0.31045 0 336 -6.01601 0.21561 1 333 -6.16364 0.45107 1 334 -6.10580 0.35992 1 335 -6.07177 0.30334 1 336 -6.02293 0.22584 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00502 0.00700 -0.31059 1 O -0.00845 -0.02661 0.52985 2 O -0.45411 -0.00460 -0.65974 3 O 0.45661 -0.00219 -0.65988 4 O -0.01528 -0.03362 0.00595 5 O -0.00595 0.06940 0.56462 6 O 0.01671 0.02713 -0.06696 7 O -0.02135 0.01036 -0.07834 8 O -0.03509 -0.02801 -0.00187 9 O 0.07439 0.04659 0.09743 10 O -0.02611 -0.06914 -0.01359 11 O 0.05074 -0.01312 0.17627 12 O -0.03057 -0.04647 -0.08952 13 O -0.15739 0.00611 0.00493 14 O -0.00360 -0.00293 -0.35578 15 O 0.00344 0.01573 0.51614 16 O -0.45332 0.00440 -0.66318 17 O 0.45125 0.00453 -0.66185 18 O 0.06836 -0.02716 0.03765 19 O -0.02623 -0.07744 0.59000 20 O -0.04785 -0.02254 -0.00467 21 O 0.03953 -0.01722 -0.02042 22 O 0.01810 -0.02162 0.03524 23 O -0.13729 0.08616 0.05314 24 O 0.01246 0.03922 0.03336 25 O 0.04174 0.03114 0.09270 26 O -0.07938 -0.00675 -0.07090 27 O -0.18266 -0.03029 0.00470 28 O -0.00905 -0.00735 -0.34308 29 O -0.00299 -0.00548 0.42610 30 O -0.44851 0.00039 -0.66265 31 O 0.45470 -0.00224 -0.66269 32 O 0.05165 -0.00336 -0.00722 33 O -0.01329 0.00777 0.38284 34 O -0.01138 -0.00751 -0.01164 35 O 0.00221 0.00321 -0.01300 36 O -0.01536 0.02060 0.02629 37 O 0.01710 0.04758 0.13845 38 O 0.00430 -0.01850 -0.01367 39 O -0.05872 -0.03193 -0.03323 40 O -0.00791 -0.12023 0.07243 41 O -0.07308 -0.08273 -0.09941 42 O 0.13780 0.01184 -0.01122 43 O -0.00405 0.00487 1.43703 44 O 0.00362 -0.00331 1.41319 45 O 0.00241 -0.00644 1.40401 46 Ru -0.00265 -0.00161 1.62010 47 Ru -0.00294 0.02161 -2.40827 48 Ru 0.02336 0.15926 -0.09603 49 Ru 0.02454 0.03376 -0.22961 50 Ru -0.05066 -0.04629 0.06280 51 Ru 0.02068 -0.05159 -0.03144 52 Ru 0.01873 -0.13807 0.00467 53 Ru -0.02855 -0.02500 0.04432 54 Ru -0.00150 0.00677 1.64595 55 Ru -0.00302 0.00490 -2.34841 56 Ru -0.00431 -0.14498 0.18548 57 Ru 0.01580 -0.00795 -0.25926 58 Ru 0.03804 -0.01050 0.00068 59 Ru -0.01771 0.06249 -0.02093 60 Ru 0.08415 0.17073 0.00734 61 Ru 0.00002 -0.00663 1.63843 62 Ru -0.00162 -0.01945 -2.37772 63 Ru 0.01011 0.03041 0.11956 64 Ru 0.03588 -0.03147 -0.29118 65 Ru 0.01453 0.02537 0.01329 66 Ru 0.02202 0.00106 0.01419 67 Ru 0.11249 0.04350 0.01851 68 O 0.01396 0.24546 -0.38226 69 O 0.01436 -0.01227 0.05478 70 O -0.00970 0.09272 -0.08911 71 Ti -0.01676 -0.04219 0.07921 72 Ti 0.04817 -0.07567 -0.13252 System changes: positions Initializing position-dependent things. Density initialized from wave functions Ou O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO 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 3.199913 0.026174 20.146754 ( 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 0.062503 -0.040767 23.397305 ( 0.0000, 0.0000, 0.0000) 9 O 3.189683 -0.039150 22.772058 ( 0.0000, 0.0000, 0.0000) 10 O 1.245230 1.565879 21.459258 ( 0.0000, 0.0000, 0.0000) 11 O 5.159204 1.551988 21.457639 ( 0.0000, 0.0000, 0.0000) 12 O 0.035824 -0.058550 25.721061 ( 0.0000, 0.0000, 0.0000) 13 O 4.412876 1.580756 24.689396 ( 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 3.192420 3.080494 20.178643 ( 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 0.055518 3.140175 23.456425 ( 0.0000, 0.0000, 0.0000) 23 O 3.221498 3.128290 22.730023 ( 0.0000, 0.0000, 0.0000) 24 O 1.250903 4.652342 21.407660 ( 0.0000, 0.0000, 0.0000) 25 O 5.149741 4.659083 21.412585 ( 0.0000, 0.0000, 0.0000) 26 O -0.101010 3.048802 25.998247 ( 0.0000, 0.0000, 0.0000) 27 O 4.318990 4.748691 24.776771 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194254 6.213386 20.158117 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.069115 6.202762 23.398939 ( 0.0000, 0.0000, 0.0000) 37 O 3.200061 6.219955 22.616910 ( 0.0000, 0.0000, 0.0000) 38 O 1.244978 7.767036 21.407114 ( 0.0000, 0.0000, 0.0000) 39 O 5.158420 7.771373 21.418829 ( 0.0000, 0.0000, 0.0000) 40 O 0.141569 6.109219 25.921742 ( 0.0000, 0.0000, 0.0000) 41 O 4.557481 7.732864 24.694672 ( 0.0000, 0.0000, 0.0000) 42 O 2.049247 7.601029 24.807669 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009446 0.000111 21.452680 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196994 1.518716 21.465342 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.223640 -0.039792 24.870165 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010929 1.539643 24.727958 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004442 3.108434 21.454687 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194040 4.630294 21.379109 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.102302 3.025905 24.701167 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002650 6.214083 21.435283 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198455 7.825730 21.382615 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.123415 7.684174 24.722194 ( 0.0000, 0.0000, 0.0000) 68 O 2.427557 3.726345 26.112670 ( 0.0000, 0.0000, 0.0000) 69 O 3.305698 -0.082632 26.577317 ( 0.0000, 0.0000, 0.0000) 70 O 1.963281 1.442255 24.715805 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.421417 6.372455 24.407665 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.204287 4.565765 25.004621 ( 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 03:01:38 -2.30 +inf -527.075312 3 1 iter: 2 03:02:33 -3.03 -3.06 -527.828173 3 1 iter: 3 03:03:27 -3.56 -2.20 -527.103173 3 1 iter: 4 03:04:22 -4.14 -3.10 -527.097631 3 1 iter: 5 03:05:16 -4.46 -3.07 -527.083238 2 1 iter: 6 03:06:10 -4.69 -3.44 -527.076996 3 1 iter: 7 03:07:05 -5.14 -3.41 -527.082918 3 1 iter: 8 03:07:59 -5.10 -3.61 -527.076986 2 1 iter: 9 03:08:53 -5.27 -3.59 -527.076769 2 1 iter: 10 03:09:48 -5.57 -3.47 -527.079532 2 1 iter: 11 03:10:42 -5.66 -3.64 -527.080939 3 1 iter: 12 03:11:36 -5.81 -3.96 -527.079012 2 1 iter: 13 03:12:31 -6.02 -4.08 -527.079761 2 1 iter: 14 03:13:25 -6.62 -4.20 -527.080247 2 1 iter: 15 03:14:19 -6.72 -4.24 -527.079153 2 1 iter: 16 03:15:13 -6.86 -4.08 -527.079668 2 1 iter: 17 03:16:07 -6.87 -4.42 -527.080254 2 1 iter: 18 03:17:01 -7.03 -4.42 -527.079744 2 1 iter: 19 03:17:56 -7.18 -4.64 -527.079797 2 1 iter: 20 03:18:50 -6.95 -4.70 -527.080648 2 1 iter: 21 03:19:44 -7.41 -4.24 -527.080029 2 1 Converged after 21 iterations. Dipole moment: (-67.316208, -29.126504, -0.266032) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +425.845731 Potential: -584.833567 External: +0.000000 XC: -390.929897 Entropy (-ST): -1.644175 Local: +23.659790 -------------------------- Free energy: -527.902117 Extrapolated: -527.080029 Dipole-layer corrected work functions: 5.683776, 6.490893 eV Fermi level: -6.08733 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.18345 0.48223 0 334 -6.14662 0.42935 0 335 -6.07362 0.31051 0 336 -6.01284 0.21462 1 333 -6.16068 0.45038 1 334 -6.10357 0.36034 1 335 -6.06921 0.30320 1 336 -6.02092 0.22654 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00489 0.00768 -0.31064 1 O -0.00770 -0.02604 0.52404 2 O -0.45377 -0.00492 -0.65981 3 O 0.45634 -0.00250 -0.65994 4 O -0.00819 -0.04042 0.02688 5 O -0.00462 0.06962 0.56718 6 O 0.01757 0.02719 -0.06792 7 O -0.02226 0.01148 -0.07940 8 O -0.04384 -0.02556 -0.00200 9 O 0.08226 0.04649 0.11715 10 O -0.02655 -0.09909 -0.03300 11 O 0.05924 -0.01223 0.17990 12 O -0.03964 -0.05546 -0.10146 13 O -0.15653 -0.01297 -0.00640 14 O -0.00341 -0.00254 -0.35613 15 O 0.00390 0.01584 0.51411 16 O -0.45323 0.00464 -0.66327 17 O 0.45104 0.00481 -0.66179 18 O 0.07399 -0.03077 0.03078 19 O -0.02757 -0.07171 0.59824 20 O -0.04663 -0.02301 -0.00573 21 O 0.03874 -0.01815 -0.02211 22 O 0.00767 -0.04403 0.04687 23 O -0.15334 0.12409 0.07386 24 O -0.00275 0.05233 0.04038 25 O 0.04693 0.02009 0.09374 26 O -0.10373 0.03499 -0.06105 27 O -0.21343 -0.04406 -0.01840 28 O -0.00925 -0.00696 -0.34283 29 O -0.00313 -0.00612 0.42615 30 O -0.44814 0.00053 -0.66275 31 O 0.45451 -0.00218 -0.66271 32 O 0.05944 0.00610 -0.01368 33 O -0.01238 0.00848 0.40524 34 O -0.01031 -0.00955 -0.01204 35 O 0.00060 0.00122 -0.01503 36 O -0.01198 0.01598 0.02977 37 O 0.01646 0.04605 0.16120 38 O 0.01588 -0.01630 -0.01467 39 O -0.06339 -0.03561 -0.05089 40 O 0.00245 -0.14546 0.06568 41 O -0.09722 -0.03426 -0.09610 42 O 0.15457 0.02928 -0.01663 43 O -0.00413 0.00442 1.43714 44 O 0.00374 -0.00231 1.41414 45 O 0.00241 -0.00620 1.40469 46 Ru -0.00255 -0.00202 1.62024 47 Ru -0.00338 0.02027 -2.40727 48 Ru 0.02122 0.15485 -0.12805 49 Ru 0.02371 0.03381 -0.22516 50 Ru -0.05310 -0.05920 0.07345 51 Ru 0.02514 -0.05516 -0.02008 52 Ru 0.02824 -0.13684 0.02610 53 Ru -0.02923 -0.04675 0.03002 54 Ru -0.00152 0.00669 1.64626 55 Ru -0.00284 0.00477 -2.34810 56 Ru -0.00650 -0.14342 0.18052 57 Ru 0.01578 -0.00604 -0.25179 58 Ru 0.04032 -0.01990 -0.00222 59 Ru -0.02367 0.07149 -0.02994 60 Ru 0.09266 0.16802 0.01435 61 Ru 0.00005 -0.00616 1.63855 62 Ru -0.00183 -0.01782 -2.37828 63 Ru 0.00996 0.02699 0.11402 64 Ru 0.03663 -0.03561 -0.28548 65 Ru 0.01124 0.03162 -0.00660 66 Ru 0.02636 0.01076 0.03561 67 Ru 0.09966 0.05101 0.01531 68 O 0.01431 0.20723 -0.39552 69 O 0.04253 -0.01092 0.06457 70 O 0.00012 0.09970 -0.10539 71 Ti -0.01099 -0.05806 0.07535 72 Ti 0.08289 -0.09122 -0.10765 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru Ru O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru Ru Ru OO 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 3.199020 0.024816 20.143684 ( 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 0.063739 -0.041459 23.398547 ( 0.0000, 0.0000, 0.0000) 9 O 3.188335 -0.039923 22.770185 ( 0.0000, 0.0000, 0.0000) 10 O 1.244601 1.567448 21.459344 ( 0.0000, 0.0000, 0.0000) 11 O 5.160348 1.551346 21.456441 ( 0.0000, 0.0000, 0.0000) 12 O 0.032757 -0.059763 25.723050 ( 0.0000, 0.0000, 0.0000) 13 O 4.411585 1.582918 24.687833 ( 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 3.193151 3.080041 20.178181 ( 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 0.060481 3.142058 23.459236 ( 0.0000, 0.0000, 0.0000) 23 O 3.226683 3.121804 22.724737 ( 0.0000, 0.0000, 0.0000) 24 O 1.253845 4.651335 21.407869 ( 0.0000, 0.0000, 0.0000) 25 O 5.150850 4.660697 21.414069 ( 0.0000, 0.0000, 0.0000) 26 O -0.103364 3.040531 26.004219 ( 0.0000, 0.0000, 0.0000) 27 O 4.327626 4.745536 24.771213 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194232 6.211936 20.157898 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.071920 6.204410 23.400844 ( 0.0000, 0.0000, 0.0000) 37 O 3.200318 6.220154 22.616548 ( 0.0000, 0.0000, 0.0000) 38 O 1.244937 7.767310 21.406511 ( 0.0000, 0.0000, 0.0000) 39 O 5.158444 7.771502 21.421087 ( 0.0000, 0.0000, 0.0000) 40 O 0.136305 6.110997 25.927144 ( 0.0000, 0.0000, 0.0000) 41 O 4.556173 7.725616 24.693906 ( 0.0000, 0.0000, 0.0000) 42 O 2.048340 7.598928 24.811875 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009579 0.000353 21.453461 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197334 1.516261 21.461992 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.221654 -0.041307 24.866267 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011627 1.538821 24.730812 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005434 3.109770 21.456352 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195860 4.629526 21.378625 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.102680 3.027769 24.691930 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004074 6.214318 21.438435 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198432 7.824076 21.379986 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.122771 7.682632 24.724827 ( 0.0000, 0.0000, 0.0000) 68 O 2.409987 3.750396 26.085971 ( 0.0000, 0.0000, 0.0000) 69 O 3.307166 -0.078599 26.573253 ( 0.0000, 0.0000, 0.0000) 70 O 1.961785 1.442643 24.719597 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.418241 6.366969 24.408759 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.199830 4.562025 25.013985 ( 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 03:21:49 -2.29 +inf -527.121376 3 1 iter: 2 03:22:44 -2.52 -2.67 -532.726724 2 1 iter: 3 03:23:38 -2.78 -1.74 -527.119286 3 1 iter: 4 03:24:32 -3.60 -3.03 -527.116500 2 1 iter: 5 03:25:26 -3.92 -3.02 -527.097904 2 1 iter: 6 03:26:21 -4.32 -3.41 -527.090779 3 1 iter: 7 03:27:15 -4.93 -3.43 -527.093869 3 1 iter: 8 03:28:10 -5.00 -3.55 -527.092888 2 1 iter: 9 03:29:04 -4.89 -3.64 -527.087626 2 1 iter: 10 03:29:58 -5.56 -3.50 -527.090674 2 1 iter: 11 03:30:53 -5.57 -3.78 -527.088150 2 1 iter: 12 03:31:47 -5.42 -3.56 -527.092393 2 1 iter: 13 03:32:41 -5.90 -3.99 -527.090156 2 1 iter: 14 03:33:36 -6.28 -4.20 -527.091060 2 1 iter: 15 03:34:30 -6.61 -4.35 -527.090571 2 1 iter: 16 03:35:24 -6.57 -4.40 -527.090487 2 1 iter: 17 03:36:19 -6.78 -4.45 -527.090950 2 1 iter: 18 03:37:13 -7.15 -4.64 -527.090736 2 1 iter: 19 03:38:07 -7.29 -4.63 -527.091198 2 1 iter: 20 03:39:01 -7.51 -4.43 -527.090800 2 1 Converged after 20 iterations. Dipole moment: (-67.506387, -29.079708, -0.263716) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +425.406059 Potential: -584.483098 External: +0.000000 XC: -390.869029 Entropy (-ST): -1.643695 Local: +23.677116 -------------------------- Free energy: -527.912647 Extrapolated: -527.090800 Dipole-layer corrected work functions: 5.683929, 6.484022 eV Fermi level: -6.08398 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.18005 0.48218 0 334 -6.14403 0.43052 0 335 -6.07071 0.31125 0 336 -6.00868 0.21345 1 333 -6.15671 0.44948 1 334 -6.10019 0.36030 1 335 -6.06578 0.30309 1 336 -6.01824 0.22756 Gap: 0.029 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00467 0.00855 -0.31093 1 O -0.00685 -0.02501 0.51964 2 O -0.45367 -0.00498 -0.66018 3 O 0.45632 -0.00255 -0.66033 4 O -0.00073 -0.04456 0.04935 5 O -0.00428 0.06883 0.57036 6 O 0.01838 0.02711 -0.06927 7 O -0.02287 0.01268 -0.08085 8 O -0.04849 -0.02377 -0.00041 9 O 0.08698 0.04235 0.13458 10 O -0.02319 -0.12091 -0.04613 11 O 0.06063 -0.01161 0.17867 12 O -0.05696 -0.06465 -0.09867 13 O -0.14278 -0.03140 -0.01677 14 O -0.00325 -0.00236 -0.35707 15 O 0.00417 0.01581 0.51272 16 O -0.45337 0.00456 -0.66368 17 O 0.45108 0.00477 -0.66210 18 O 0.07669 -0.03020 0.02391 19 O -0.02875 -0.06536 0.60653 20 O -0.04553 -0.02369 -0.00725 21 O 0.03836 -0.01934 -0.02372 22 O 0.00603 -0.06342 0.07157 23 O -0.15757 0.17921 0.08613 24 O -0.01875 0.06430 0.04230 25 O 0.04624 0.00933 0.08813 26 O -0.12818 0.10399 -0.06598 27 O -0.23268 -0.06214 -0.02845 28 O -0.00944 -0.00671 -0.34277 29 O -0.00349 -0.00716 0.42753 30 O -0.44801 0.00071 -0.66328 31 O 0.45449 -0.00206 -0.66320 32 O 0.06414 0.01399 -0.01766 33 O -0.01130 0.00911 0.42473 34 O -0.00905 -0.01142 -0.01320 35 O -0.00097 -0.00082 -0.01753 36 O 0.00202 0.00972 0.02491 37 O 0.01438 0.04342 0.17815 38 O 0.02728 -0.01370 -0.01547 39 O -0.05861 -0.03775 -0.05974 40 O -0.01838 -0.15787 0.09362 41 O -0.11154 0.02205 -0.08726 42 O 0.15862 0.04445 -0.02672 43 O -0.00424 0.00479 1.43708 44 O 0.00389 -0.00137 1.41436 45 O 0.00240 -0.00664 1.40512 46 Ru -0.00244 -0.00166 1.62132 47 Ru -0.00386 0.01973 -2.40738 48 Ru 0.01863 0.15028 -0.16002 49 Ru 0.02264 0.03428 -0.22103 50 Ru -0.05196 -0.06919 0.07649 51 Ru 0.02899 -0.05276 -0.00544 52 Ru 0.03369 -0.12093 0.04040 53 Ru -0.03029 -0.06133 0.00893 54 Ru -0.00155 0.00655 1.64738 55 Ru -0.00258 0.00379 -2.34873 56 Ru -0.00769 -0.14250 0.17486 57 Ru 0.01532 -0.00484 -0.24513 58 Ru 0.04180 -0.02920 -0.00622 59 Ru -0.02646 0.07798 -0.03765 60 Ru 0.10313 0.14540 0.01419 61 Ru 0.00010 -0.00640 1.63939 62 Ru -0.00194 -0.01618 -2.37866 63 Ru 0.01044 0.02418 0.10648 64 Ru 0.03719 -0.03918 -0.28033 65 Ru 0.00637 0.03434 -0.02674 66 Ru 0.02847 0.01787 0.05497 67 Ru 0.08002 0.05150 0.00850 68 O 0.00133 0.24071 -0.40367 69 O 0.06333 -0.00425 0.05414 70 O 0.01388 0.09051 -0.12695 71 Ti 0.00731 -0.05651 0.07242 72 Ti 0.10340 -0.10102 -0.05808 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru RuO O ORu ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.198160 0.023446 20.140667 ( 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 0.064968 -0.042097 23.399796 ( 0.0000, 0.0000, 0.0000) 9 O 3.186948 -0.040705 22.768320 ( 0.0000, 0.0000, 0.0000) 10 O 1.243997 1.568985 21.459377 ( 0.0000, 0.0000, 0.0000) 11 O 5.161486 1.550720 21.455132 ( 0.0000, 0.0000, 0.0000) 12 O 0.029646 -0.061003 25.725079 ( 0.0000, 0.0000, 0.0000) 13 O 4.410416 1.584954 24.686175 ( 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 3.193847 3.079592 20.177645 ( 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 0.065408 3.143933 23.462192 ( 0.0000, 0.0000, 0.0000) 23 O 3.231962 3.115387 22.719401 ( 0.0000, 0.0000, 0.0000) 24 O 1.256721 4.650331 21.408111 ( 0.0000, 0.0000, 0.0000) 25 O 5.151951 4.662245 21.415472 ( 0.0000, 0.0000, 0.0000) 26 O -0.105709 3.032465 26.010270 ( 0.0000, 0.0000, 0.0000) 27 O 4.336355 4.742325 24.765585 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194198 6.210518 20.157662 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.074795 6.206067 23.402746 ( 0.0000, 0.0000, 0.0000) 37 O 3.200558 6.220302 22.616188 ( 0.0000, 0.0000, 0.0000) 38 O 1.244943 7.767614 21.405911 ( 0.0000, 0.0000, 0.0000) 39 O 5.158494 7.771652 21.423284 ( 0.0000, 0.0000, 0.0000) 40 O 0.130921 6.112806 25.932627 ( 0.0000, 0.0000, 0.0000) 41 O 4.554729 7.718522 24.693185 ( 0.0000, 0.0000, 0.0000) 42 O 2.047356 7.596827 24.816033 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009750 0.000595 21.454220 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197686 1.513813 21.458676 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219652 -0.042698 24.862437 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012275 1.537971 24.733651 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.006411 3.111079 21.458002 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197669 4.628732 21.378067 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.103061 3.029594 24.682714 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005483 6.214559 21.441508 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198416 7.822457 21.377396 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.121977 7.681076 24.727449 ( 0.0000, 0.0000, 0.0000) 68 O 2.392296 3.774375 26.059288 ( 0.0000, 0.0000, 0.0000) 69 O 3.308701 -0.074565 26.569193 ( 0.0000, 0.0000, 0.0000) 70 O 1.960372 1.442990 24.723334 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.415137 6.361452 24.409755 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.195239 4.558231 25.023507 ( 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 03:41:06 -2.28 +inf -527.118729 3 1 iter: 2 03:42:01 -3.02 -3.11 -527.587136 3 1 iter: 3 03:42:55 -3.45 -2.20 -527.147697 3 1 iter: 4 03:43:49 -4.05 -2.82 -527.114272 3 1 iter: 5 03:44:43 -4.71 -3.26 -527.108901 3 1 iter: 6 03:45:38 -4.81 -3.31 -527.098747 2 1 iter: 7 03:46:32 -5.04 -3.52 -527.097874 2 1 iter: 8 03:47:26 -5.14 -3.60 -527.103726 3 1 iter: 9 03:48:20 -5.25 -3.63 -527.098104 2 1 iter: 10 03:49:15 -5.47 -3.72 -527.101479 2 1 iter: 11 03:50:09 -5.70 -3.70 -527.099759 3 1 iter: 12 03:51:03 -6.05 -3.86 -527.099635 2 1 iter: 13 03:51:57 -6.43 -4.22 -527.100316 2 1 iter: 14 03:52:52 -6.74 -4.29 -527.100078 2 1 iter: 15 03:53:46 -6.85 -4.43 -527.099728 2 1 iter: 16 03:54:41 -6.85 -4.45 -527.100754 2 1 iter: 17 03:55:35 -7.03 -4.30 -527.100111 2 1 iter: 18 03:56:29 -7.24 -4.41 -527.100173 2 1 iter: 19 03:57:24 -7.48 -4.67 -527.100487 2 1 Converged after 19 iterations. Dipole moment: (-67.673525, -29.043265, -0.262509) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +424.899850 Potential: -584.075189 External: +0.000000 XC: -390.796213 Entropy (-ST): -1.641986 Local: +23.692059 -------------------------- Free energy: -527.921480 Extrapolated: -527.100487 Dipole-layer corrected work functions: 5.683291, 6.479721 eV Fermi level: -6.08151 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.17801 0.48275 0 334 -6.14235 0.43172 0 335 -6.06834 0.31142 0 336 -6.00563 0.21260 1 333 -6.15328 0.44808 1 334 -6.09820 0.36109 1 335 -6.06323 0.30296 1 336 -6.01648 0.22862 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00454 0.00949 -0.31012 1 O -0.00599 -0.02352 0.51458 2 O -0.45333 -0.00459 -0.65947 3 O 0.45606 -0.00215 -0.65965 4 O 0.00518 -0.05060 0.07686 5 O -0.00381 0.06826 0.57317 6 O 0.01949 0.02704 -0.06928 7 O -0.02378 0.01394 -0.08091 8 O -0.05269 -0.02306 0.00104 9 O 0.09388 0.03812 0.15220 10 O -0.01834 -0.14009 -0.05592 11 O 0.05965 -0.00916 0.17963 12 O -0.06825 -0.07269 -0.09787 13 O -0.13347 -0.04688 -0.02226 14 O -0.00303 -0.00227 -0.35724 15 O 0.00450 0.01617 0.51037 16 O -0.45324 0.00424 -0.66297 17 O 0.45083 0.00448 -0.66130 18 O 0.07866 -0.02895 0.01921 19 O -0.02934 -0.05963 0.61489 20 O -0.04419 -0.02443 -0.00777 21 O 0.03770 -0.02063 -0.02409 22 O -0.00694 -0.09052 0.09076 23 O -0.17146 0.21781 0.08632 24 O -0.03629 0.07701 0.04354 25 O 0.04154 -0.00121 0.08200 26 O -0.15706 0.10848 -0.04698 27 O -0.29159 -0.05736 -0.04835 28 O -0.00957 -0.00648 -0.34163 29 O -0.00381 -0.00885 0.42768 30 O -0.44765 0.00070 -0.66277 31 O 0.45425 -0.00214 -0.66263 32 O 0.06829 0.02059 -0.02072 33 O -0.01014 0.00980 0.44341 34 O -0.00744 -0.01325 -0.01348 35 O -0.00298 -0.00291 -0.01881 36 O 0.02076 0.00665 0.01365 37 O 0.01210 0.04097 0.19221 38 O 0.03757 -0.01135 -0.01482 39 O -0.05091 -0.03979 -0.06304 40 O -0.02567 -0.16100 0.08977 41 O -0.13145 0.06912 -0.08936 42 O 0.16428 0.06612 -0.05484 43 O -0.00433 0.00561 1.43859 44 O 0.00403 0.00006 1.41576 45 O 0.00240 -0.00797 1.40688 46 Ru -0.00235 -0.00084 1.62171 47 Ru -0.00432 0.01984 -2.40450 48 Ru 0.01618 0.14601 -0.19028 49 Ru 0.02153 0.03540 -0.21481 50 Ru -0.05117 -0.07797 0.08161 51 Ru 0.03186 -0.04976 0.00949 52 Ru 0.03821 -0.10781 0.06748 53 Ru -0.02972 -0.07196 -0.00413 54 Ru -0.00160 0.00675 1.64798 55 Ru -0.00232 0.00233 -2.34715 56 Ru -0.00919 -0.14132 0.17047 57 Ru 0.01497 -0.00403 -0.23682 58 Ru 0.04420 -0.03793 -0.00634 59 Ru -0.02928 0.08162 -0.04157 60 Ru 0.10690 0.13646 0.01958 61 Ru 0.00013 -0.00746 1.63973 62 Ru -0.00198 -0.01475 -2.37544 63 Ru 0.01078 0.02053 0.10072 64 Ru 0.03777 -0.04299 -0.27350 65 Ru 0.00207 0.03666 -0.04217 66 Ru 0.03027 0.02405 0.07569 67 Ru 0.06429 0.05079 0.00890 68 O -0.06012 0.23261 -0.43972 69 O 0.07426 -0.00470 0.04155 70 O 0.03114 0.09271 -0.15384 71 Ti 0.02537 -0.05688 0.07773 72 Ti 0.12222 -0.09421 -0.00911 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O O Ti Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.197420 0.021982 20.138092 ( 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 0.066282 -0.042745 23.401154 ( 0.0000, 0.0000, 0.0000) 9 O 3.185551 -0.041667 22.766823 ( 0.0000, 0.0000, 0.0000) 10 O 1.243478 1.570254 21.459287 ( 0.0000, 0.0000, 0.0000) 11 O 5.162593 1.550150 21.454110 ( 0.0000, 0.0000, 0.0000) 12 O 0.026798 -0.062163 25.727225 ( 0.0000, 0.0000, 0.0000) 13 O 4.409774 1.586920 24.685214 ( 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 3.194451 3.079215 20.177156 ( 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 0.069678 3.145423 23.465465 ( 0.0000, 0.0000, 0.0000) 23 O 3.237055 3.109280 22.713986 ( 0.0000, 0.0000, 0.0000) 24 O 1.259314 4.649460 21.408297 ( 0.0000, 0.0000, 0.0000) 25 O 5.152890 4.663528 21.416771 ( 0.0000, 0.0000, 0.0000) 26 O -0.108435 3.023433 26.016143 ( 0.0000, 0.0000, 0.0000) 27 O 4.344495 4.739777 24.759817 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194178 6.209200 20.157422 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.077641 6.207709 23.404585 ( 0.0000, 0.0000, 0.0000) 37 O 3.200894 6.220637 22.616315 ( 0.0000, 0.0000, 0.0000) 38 O 1.245110 7.767948 21.405406 ( 0.0000, 0.0000, 0.0000) 39 O 5.158668 7.771762 21.425561 ( 0.0000, 0.0000, 0.0000) 40 O 0.125580 6.114655 25.937185 ( 0.0000, 0.0000, 0.0000) 41 O 4.552779 7.711888 24.692197 ( 0.0000, 0.0000, 0.0000) 42 O 2.046266 7.595300 24.819762 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010135 0.000714 21.455056 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198035 1.511302 21.455706 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.218048 -0.043168 24.859241 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012913 1.536929 24.736189 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.007333 3.112202 21.459556 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199525 4.627721 21.377399 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.101947 3.031688 24.673184 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.006685 6.214732 21.444206 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198332 7.821177 21.375008 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.120726 7.679760 24.729835 ( 0.0000, 0.0000, 0.0000) 68 O 2.373235 3.796449 26.031912 ( 0.0000, 0.0000, 0.0000) 69 O 3.310549 -0.071051 26.564821 ( 0.0000, 0.0000, 0.0000) 70 O 1.959441 1.442876 24.726586 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.412544 6.355807 24.410470 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.190449 4.554739 25.033684 ( 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 03:59:29 -2.27 +inf -527.403338 3 1 iter: 2 04:00:23 -1.82 -2.30 -561.155347 3 1 iter: 3 04:01:18 -2.10 -1.37 -527.644211 4 1 iter: 4 04:02:12 -2.77 -2.31 -527.222398 3 1 iter: 5 04:03:07 -3.21 -2.69 -527.159754 3 1 iter: 6 04:04:01 -3.59 -2.83 -527.122969 3 1 iter: 7 04:04:55 -4.02 -3.31 -527.111570 3 1 iter: 8 04:05:49 -4.66 -3.54 -527.126388 3 1 iter: 9 04:06:44 -4.54 -3.19 -527.107984 3 1 iter: 10 04:07:38 -5.00 -3.38 -527.110066 2 1 iter: 11 04:08:32 -5.20 -3.75 -527.108243 3 1 iter: 12 04:09:26 -5.30 -3.67 -527.109523 3 1 iter: 13 04:10:21 -5.51 -3.49 -527.110536 2 1 iter: 14 04:11:15 -5.90 -4.21 -527.111185 2 1 iter: 15 04:12:10 -6.35 -4.28 -527.110453 2 1 iter: 16 04:13:04 -6.49 -4.26 -527.111583 2 1 iter: 17 04:13:58 -6.77 -4.27 -527.110871 2 1 iter: 18 04:14:53 -6.94 -4.42 -527.110803 2 1 iter: 19 04:15:47 -7.04 -4.33 -527.111636 2 1 iter: 20 04:16:42 -6.88 -4.25 -527.110932 2 1 iter: 21 04:17:37 -6.96 -4.76 -527.111327 2 1 iter: 22 04:18:31 -7.19 -4.49 -527.111071 2 1 iter: 23 04:19:25 -7.60 -4.95 -527.110906 2 1 Converged after 23 iterations. Dipole moment: (-67.780175, -28.994693, -0.258957) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +424.574170 Potential: -583.815569 External: +0.000000 XC: -390.750795 Entropy (-ST): -1.642273 Local: +23.702425 -------------------------- Free energy: -527.932043 Extrapolated: -527.110906 Dipole-layer corrected work functions: 5.683839, 6.469491 eV Fermi level: -6.07666 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.17301 0.48254 0 334 -6.13846 0.43316 0 335 -6.06406 0.31235 0 336 -5.99995 0.21140 1 333 -6.14802 0.44746 1 334 -6.09321 0.36085 1 335 -6.05812 0.30252 1 336 -6.01242 0.22980 Gap: 0.029 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00434 0.01012 -0.31039 1 O -0.00519 -0.02312 0.51089 2 O -0.45339 -0.00499 -0.66086 3 O 0.45621 -0.00255 -0.66105 4 O 0.00897 -0.05693 0.10164 5 O -0.00303 0.06690 0.57732 6 O 0.02021 0.02658 -0.07005 7 O -0.02428 0.01476 -0.08173 8 O -0.05993 -0.02144 0.00048 9 O 0.10329 0.03549 0.16543 10 O -0.01035 -0.15915 -0.06269 11 O 0.05573 -0.00706 0.18166 12 O -0.07036 -0.08241 -0.10500 13 O -0.13666 -0.05733 -0.03286 14 O -0.00289 -0.00192 -0.35782 15 O 0.00481 0.01628 0.50881 16 O -0.45359 0.00456 -0.66440 17 O 0.45107 0.00484 -0.66263 18 O 0.08172 -0.03158 0.01269 19 O -0.03007 -0.05429 0.62444 20 O -0.04318 -0.02495 -0.00894 21 O 0.03731 -0.02163 -0.02538 22 O -0.01649 -0.10901 0.09790 23 O -0.21308 0.21824 0.09304 24 O -0.05584 0.08892 0.04159 25 O 0.03827 -0.01165 0.07371 26 O -0.16197 0.12985 0.00765 27 O -0.29809 -0.07799 -0.06011 28 O -0.00963 -0.00646 -0.34196 29 O -0.00416 -0.00925 0.42811 30 O -0.44762 0.00083 -0.66426 31 O 0.45433 -0.00207 -0.66408 32 O 0.07195 0.02712 -0.02355 33 O -0.00967 0.01059 0.46295 34 O -0.00630 -0.01491 -0.01473 35 O -0.00440 -0.00479 -0.02110 36 O 0.03429 -0.00080 0.00094 37 O 0.00835 0.03247 0.18716 38 O 0.04549 -0.01026 -0.01644 39 O -0.04505 -0.04092 -0.06971 40 O -0.00625 -0.17342 0.06242 41 O -0.14717 0.10754 -0.09269 42 O 0.17756 0.08271 -0.08081 43 O -0.00437 0.00508 1.43711 44 O 0.00415 0.00087 1.41528 45 O 0.00239 -0.00735 1.40610 46 Ru -0.00225 -0.00133 1.62078 47 Ru -0.00480 0.01872 -2.40708 48 Ru 0.01398 0.14088 -0.21988 49 Ru 0.02028 0.03499 -0.21054 50 Ru -0.05364 -0.08485 0.08164 51 Ru 0.03624 -0.04722 0.01519 52 Ru 0.03547 -0.11609 0.04549 53 Ru -0.03121 -0.07759 -0.02150 54 Ru -0.00162 0.00667 1.64727 55 Ru -0.00204 0.00209 -2.34985 56 Ru -0.01072 -0.13998 0.16493 57 Ru 0.01479 -0.00290 -0.23065 58 Ru 0.04505 -0.04253 -0.00568 59 Ru -0.03546 0.09582 -0.04312 60 Ru 0.16103 0.11431 -0.01512 61 Ru 0.00018 -0.00692 1.63876 62 Ru -0.00209 -0.01336 -2.37934 63 Ru 0.01103 0.01794 0.09440 64 Ru 0.03814 -0.04534 -0.26878 65 Ru 0.00217 0.03951 -0.05405 66 Ru 0.03562 0.02039 0.09853 67 Ru 0.06254 0.04974 -0.00574 68 O -0.04469 0.29361 -0.37001 69 O 0.07979 -0.02123 0.08493 70 O 0.04267 0.10261 -0.18087 71 Ti 0.02844 -0.04785 0.09004 72 Ti 0.12642 -0.09459 0.00643 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.196550 0.020315 20.135509 ( 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 0.067084 -0.043606 23.402459 ( 0.0000, 0.0000, 0.0000) 9 O 3.184476 -0.042420 22.765495 ( 0.0000, 0.0000, 0.0000) 10 O 1.242829 1.571307 21.459099 ( 0.0000, 0.0000, 0.0000) 11 O 5.163840 1.549611 21.453535 ( 0.0000, 0.0000, 0.0000) 12 O 0.023067 -0.063561 25.728981 ( 0.0000, 0.0000, 0.0000) 13 O 4.408232 1.588622 24.682959 ( 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 3.195476 3.078682 20.176736 ( 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 0.074532 3.146880 23.468835 ( 0.0000, 0.0000, 0.0000) 23 O 3.241312 3.103007 22.708615 ( 0.0000, 0.0000, 0.0000) 24 O 1.262047 4.648935 21.408637 ( 0.0000, 0.0000, 0.0000) 25 O 5.154063 4.665153 21.418477 ( 0.0000, 0.0000, 0.0000) 26 O -0.110709 3.014557 26.022904 ( 0.0000, 0.0000, 0.0000) 27 O 4.352374 4.736305 24.753459 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194385 6.207813 20.157172 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.080937 6.209534 23.406449 ( 0.0000, 0.0000, 0.0000) 37 O 3.201027 6.220928 22.616557 ( 0.0000, 0.0000, 0.0000) 38 O 1.245293 7.768329 21.404680 ( 0.0000, 0.0000, 0.0000) 39 O 5.158632 7.771802 21.427795 ( 0.0000, 0.0000, 0.0000) 40 O 0.120256 6.115960 25.942327 ( 0.0000, 0.0000, 0.0000) 41 O 4.550452 7.704324 24.691372 ( 0.0000, 0.0000, 0.0000) 42 O 2.045228 7.593851 24.823443 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010137 0.000718 21.456052 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198488 1.508661 21.452419 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.215661 -0.044590 24.855236 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.013709 1.535985 24.738767 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.008510 3.113510 21.461308 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201395 4.627160 21.376924 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.103000 3.033786 24.663839 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.008143 6.215169 21.447225 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198348 7.819585 21.372751 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.119673 7.678079 24.732577 ( 0.0000, 0.0000, 0.0000) 68 O 2.356808 3.820690 26.004662 ( 0.0000, 0.0000, 0.0000) 69 O 3.311771 -0.066699 26.560964 ( 0.0000, 0.0000, 0.0000) 70 O 1.958307 1.444017 24.729528 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.408940 6.349781 24.412215 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.185683 4.550888 25.043939 ( 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 04:21:30 -2.28 +inf -527.128708 2 1 iter: 2 04:22:25 -3.10 -3.03 -527.645031 3 1 iter: 3 04:23:21 -3.56 -2.28 -527.120594 3 1 iter: 4 04:24:19 -4.15 -3.15 -527.138089 3 1 iter: 5 04:25:13 -4.64 -3.22 -527.130545 3 1 iter: 6 04:26:07 -4.66 -3.30 -527.120231 2 1 iter: 7 04:27:01 -4.90 -3.38 -527.123736 3 1 iter: 8 04:27:56 -5.17 -3.73 -527.121211 2 1 iter: 9 04:28:50 -5.45 -3.56 -527.120484 2 1 iter: 10 04:29:44 -5.46 -3.63 -527.121492 3 1 iter: 11 04:30:38 -5.43 -3.40 -527.128212 2 1 iter: 12 04:31:32 -5.77 -3.52 -527.122937 2 1 iter: 13 04:32:27 -5.99 -4.15 -527.122553 2 1 iter: 14 04:33:21 -6.39 -3.98 -527.123885 2 1 iter: 15 04:34:15 -6.58 -4.26 -527.123060 2 1 iter: 16 04:35:10 -6.81 -4.36 -527.123517 2 1 iter: 17 04:36:04 -6.79 -4.32 -527.123811 2 1 iter: 18 04:36:58 -7.09 -4.51 -527.123957 2 1 iter: 19 04:37:53 -7.16 -4.36 -527.123453 2 1 iter: 20 04:38:47 -7.26 -4.68 -527.123840 1 1 iter: 21 04:39:42 -7.49 -4.66 -527.123635 2 1 Converged after 21 iterations. Dipole moment: (-67.865942, -28.920584, -0.257440) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +423.976872 Potential: -583.326935 External: +0.000000 XC: -390.661373 Entropy (-ST): -1.641345 Local: +23.708474 -------------------------- Free energy: -527.944308 Extrapolated: -527.123635 Dipole-layer corrected work functions: 5.683312, 6.464364 eV Fermi level: -6.07384 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.17053 0.48300 0 334 -6.13636 0.43427 0 335 -6.06173 0.31318 0 336 -5.99655 0.21057 1 333 -6.14404 0.44576 1 334 -6.09061 0.36121 1 335 -6.05510 0.30220 1 336 -6.01054 0.23122 Gap: 0.029 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00402 0.01082 -0.31066 1 O -0.00417 -0.02219 0.50584 2 O -0.45325 -0.00505 -0.65943 3 O 0.45616 -0.00261 -0.65969 4 O 0.01363 -0.06701 0.11967 5 O -0.00345 0.06601 0.58072 6 O 0.02076 0.02591 -0.07036 7 O -0.02451 0.01559 -0.08185 8 O -0.06467 -0.01706 0.00116 9 O 0.10499 0.02896 0.17791 10 O -0.00185 -0.17486 -0.06667 11 O 0.05062 -0.00345 0.18475 12 O -0.06181 -0.08690 -0.10901 13 O -0.11599 -0.07765 -0.03355 14 O -0.00276 -0.00151 -0.35867 15 O 0.00502 0.01641 0.50640 16 O -0.45367 0.00460 -0.66301 17 O 0.45105 0.00492 -0.66119 18 O 0.08071 -0.02796 0.00667 19 O -0.03018 -0.04851 0.63394 20 O -0.04202 -0.02555 -0.01040 21 O 0.03705 -0.02291 -0.02628 22 O -0.01455 -0.11497 0.11469 23 O -0.25984 0.21437 0.11477 24 O -0.08019 0.09560 0.04174 25 O 0.03172 -0.02266 0.06674 26 O -0.15473 0.19655 0.05377 27 O -0.26897 -0.07053 -0.04142 28 O -0.00970 -0.00625 -0.34208 29 O -0.00464 -0.01021 0.42803 30 O -0.44756 0.00090 -0.66297 31 O 0.45431 -0.00203 -0.66277 32 O 0.07368 0.03353 -0.02481 33 O -0.00898 0.01190 0.48086 34 O -0.00493 -0.01654 -0.01583 35 O -0.00611 -0.00678 -0.02298 36 O 0.05445 -0.00071 -0.00869 37 O 0.00520 0.02651 0.19468 38 O 0.05509 -0.00741 -0.01557 39 O -0.03359 -0.04270 -0.07543 40 O -0.00908 -0.18375 0.04148 41 O -0.15671 0.12964 -0.08550 42 O 0.17724 0.09747 -0.10423 43 O -0.00445 0.00521 1.43796 44 O 0.00433 0.00194 1.41662 45 O 0.00236 -0.00744 1.40755 46 Ru -0.00217 -0.00126 1.62268 47 Ru -0.00536 0.01814 -2.40508 48 Ru 0.01084 0.13529 -0.24970 49 Ru 0.01912 0.03498 -0.20524 50 Ru -0.04945 -0.08987 0.08224 51 Ru 0.03683 -0.04120 0.02974 52 Ru 0.03864 -0.10077 0.08089 53 Ru -0.02883 -0.08525 -0.03822 54 Ru -0.00169 0.00665 1.64939 55 Ru -0.00167 0.00129 -2.34857 56 Ru -0.01167 -0.13892 0.16070 57 Ru 0.01411 -0.00208 -0.22406 58 Ru 0.04513 -0.05075 -0.00328 59 Ru -0.03993 0.09641 -0.04393 60 Ru 0.15555 0.10915 -0.03296 61 Ru 0.00024 -0.00700 1.64077 62 Ru -0.00204 -0.01195 -2.37813 63 Ru 0.01174 0.01496 0.08744 64 Ru 0.03876 -0.04817 -0.26367 65 Ru -0.00165 0.03906 -0.06842 66 Ru 0.03814 0.02119 0.11960 67 Ru 0.04238 0.05247 -0.01831 68 O -0.05706 0.27297 -0.40881 69 O 0.08189 -0.05378 0.08082 70 O 0.06089 0.09432 -0.21057 71 Ti 0.04508 -0.06125 0.10318 72 Ti 0.14864 -0.09800 -0.01696 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.195752 0.018550 20.133112 ( 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 0.067850 -0.044299 23.403768 ( 0.0000, 0.0000, 0.0000) 9 O 3.183489 -0.043130 22.764283 ( 0.0000, 0.0000, 0.0000) 10 O 1.242319 1.572166 21.458841 ( 0.0000, 0.0000, 0.0000) 11 O 5.165029 1.549057 21.452972 ( 0.0000, 0.0000, 0.0000) 12 O 0.019657 -0.064934 25.730731 ( 0.0000, 0.0000, 0.0000) 13 O 4.407056 1.590103 24.681094 ( 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 3.196438 3.078149 20.176215 ( 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 0.079041 3.148081 23.472357 ( 0.0000, 0.0000, 0.0000) 23 O 3.245083 3.096591 22.703266 ( 0.0000, 0.0000, 0.0000) 24 O 1.264464 4.648442 21.409066 ( 0.0000, 0.0000, 0.0000) 25 O 5.155146 4.666558 21.420049 ( 0.0000, 0.0000, 0.0000) 26 O -0.113068 3.005911 26.030287 ( 0.0000, 0.0000, 0.0000) 27 O 4.361080 4.732999 24.747148 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194595 6.206553 20.156906 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.084207 6.211655 23.408188 ( 0.0000, 0.0000, 0.0000) 37 O 3.201230 6.221085 22.616834 ( 0.0000, 0.0000, 0.0000) 38 O 1.245619 7.768726 21.404016 ( 0.0000, 0.0000, 0.0000) 39 O 5.158708 7.771869 21.429872 ( 0.0000, 0.0000, 0.0000) 40 O 0.114642 6.117415 25.947050 ( 0.0000, 0.0000, 0.0000) 41 O 4.547764 7.696777 24.690297 ( 0.0000, 0.0000, 0.0000) 42 O 2.044106 7.592548 24.826698 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010284 0.000676 21.457002 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198972 1.506034 21.449313 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.213306 -0.045532 24.851906 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.014430 1.535006 24.741284 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.009637 3.114646 21.463076 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203215 4.626481 21.376267 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.103733 3.036222 24.653925 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.009500 6.215578 21.450012 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198409 7.818130 21.370716 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.118240 7.676564 24.735069 ( 0.0000, 0.0000, 0.0000) 68 O 2.339643 3.843754 25.976852 ( 0.0000, 0.0000, 0.0000) 69 O 3.313200 -0.062891 26.557387 ( 0.0000, 0.0000, 0.0000) 70 O 1.957483 1.445143 24.732011 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.405618 6.343321 24.413796 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.180308 4.547124 25.054064 ( 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 04:41:46 -2.28 +inf -527.197236 3 1 iter: 2 04:42:41 -2.37 -2.59 -535.675488 3 1 iter: 3 04:43:35 -2.62 -1.65 -527.169699 3 1 iter: 4 04:44:30 -3.52 -2.87 -527.165258 3 1 iter: 5 04:45:24 -3.96 -3.03 -527.150270 3 1 iter: 6 04:46:19 -4.19 -3.13 -527.139239 3 1 iter: 7 04:47:13 -4.76 -3.51 -527.138329 2 1 iter: 8 04:48:07 -4.79 -3.52 -527.137764 3 1 iter: 9 04:49:01 -4.91 -3.67 -527.132866 2 1 iter: 10 04:49:55 -5.27 -3.54 -527.136790 3 1 iter: 11 04:50:50 -5.32 -3.89 -527.133751 3 1 iter: 12 04:51:44 -5.68 -3.82 -527.135617 2 1 iter: 13 04:52:38 -6.23 -4.27 -527.134598 2 1 iter: 14 04:53:32 -6.44 -3.89 -527.135865 2 1 iter: 15 04:54:26 -6.69 -4.21 -527.136033 2 1 iter: 16 04:55:20 -6.63 -4.24 -527.135428 2 1 iter: 17 04:56:15 -6.70 -4.45 -527.135530 2 1 iter: 18 04:57:09 -6.85 -4.69 -527.135803 2 1 iter: 19 04:58:03 -7.36 -4.67 -527.135557 2 1 iter: 20 04:58:57 -7.77 -4.82 -527.135676 2 1 Converged after 20 iterations. Dipole moment: (-67.930316, -28.838535, -0.255664) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +423.361433 Potential: -582.824153 External: +0.000000 XC: -390.567950 Entropy (-ST): -1.641059 Local: +23.715523 -------------------------- Free energy: -527.956206 Extrapolated: -527.135676 Dipole-layer corrected work functions: 5.683792, 6.459454 eV Fermi level: -6.07162 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16831 0.48300 0 334 -6.13485 0.43534 0 335 -6.06023 0.31437 0 336 -5.99369 0.20964 1 333 -6.14070 0.44409 1 334 -6.08832 0.36110 1 335 -6.05252 0.30160 1 336 -6.00944 0.23291 Gap: 0.028 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00374 0.01161 -0.31174 1 O -0.00313 -0.02161 0.50157 2 O -0.45321 -0.00545 -0.66034 3 O 0.45623 -0.00303 -0.66065 4 O 0.01621 -0.07841 0.12939 5 O -0.00376 0.06439 0.58292 6 O 0.02169 0.02494 -0.07149 7 O -0.02505 0.01629 -0.08298 8 O -0.07032 -0.01214 0.00026 9 O 0.10539 0.02202 0.18867 10 O 0.00527 -0.18973 -0.06960 11 O 0.04626 -0.00396 0.18703 12 O -0.05739 -0.09083 -0.11183 13 O -0.10735 -0.08512 -0.03901 14 O -0.00257 -0.00152 -0.35989 15 O 0.00526 0.01628 0.50416 16 O -0.45386 0.00484 -0.66402 17 O 0.45113 0.00521 -0.66215 18 O 0.08232 -0.02586 -0.00192 19 O -0.03028 -0.04247 0.64261 20 O -0.04055 -0.02609 -0.01228 21 O 0.03640 -0.02407 -0.02757 22 O -0.01751 -0.11260 0.12755 23 O -0.25121 0.23027 0.10712 24 O -0.10011 0.09965 0.04106 25 O 0.02910 -0.03179 0.06723 26 O -0.19118 0.23299 0.06068 27 O -0.29771 -0.05993 -0.00443 28 O -0.00970 -0.00600 -0.34307 29 O -0.00514 -0.01042 0.42847 30 O -0.44754 0.00112 -0.66401 31 O 0.45434 -0.00185 -0.66378 32 O 0.07601 0.03660 -0.02463 33 O -0.00839 0.01288 0.49622 34 O -0.00326 -0.01799 -0.01791 35 O -0.00788 -0.00873 -0.02608 36 O 0.08081 0.01169 -0.01918 37 O 0.00351 0.02117 0.19929 38 O 0.06397 -0.00576 -0.01704 39 O -0.02178 -0.04365 -0.08027 40 O -0.04629 -0.18418 0.06110 41 O -0.16420 0.15205 -0.06736 42 O 0.17022 0.10929 -0.11143 43 O -0.00451 0.00486 1.43603 44 O 0.00451 0.00275 1.41553 45 O 0.00233 -0.00674 1.40632 46 Ru -0.00209 -0.00163 1.62219 47 Ru -0.00601 0.01685 -2.40817 48 Ru 0.00795 0.12908 -0.27977 49 Ru 0.01761 0.03471 -0.20055 50 Ru -0.04682 -0.09297 0.08131 51 Ru 0.03799 -0.03579 0.04150 52 Ru 0.03956 -0.09549 0.10319 53 Ru -0.02690 -0.08334 -0.04412 54 Ru -0.00173 0.00637 1.64886 55 Ru -0.00133 0.00085 -2.35195 56 Ru -0.01260 -0.13807 0.15451 57 Ru 0.01350 -0.00113 -0.21741 58 Ru 0.04319 -0.05917 -0.00256 59 Ru -0.04670 0.10117 -0.04623 60 Ru 0.17388 0.08771 -0.02412 61 Ru 0.00030 -0.00641 1.63999 62 Ru -0.00199 -0.01026 -2.38254 63 Ru 0.01239 0.01249 0.07904 64 Ru 0.03898 -0.05035 -0.25896 65 Ru -0.00488 0.03887 -0.08284 66 Ru 0.04215 0.01742 0.14234 67 Ru 0.03103 0.05289 -0.02697 68 O -0.08622 0.36890 -0.42440 69 O 0.08497 -0.08238 0.08416 70 O 0.06879 0.08392 -0.23235 71 Ti 0.05498 -0.07765 0.12839 72 Ti 0.17768 -0.11096 -0.06913 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.194916 0.016532 20.130802 ( 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 0.068331 -0.045225 23.405042 ( 0.0000, 0.0000, 0.0000) 9 O 3.182479 -0.044062 22.763443 ( 0.0000, 0.0000, 0.0000) 10 O 1.241751 1.572768 21.458587 ( 0.0000, 0.0000, 0.0000) 11 O 5.166198 1.548623 21.453066 ( 0.0000, 0.0000, 0.0000) 12 O 0.016025 -0.066363 25.732122 ( 0.0000, 0.0000, 0.0000) 13 O 4.405599 1.591431 24.678408 ( 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 3.197609 3.077665 20.175814 ( 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 0.083955 3.149846 23.476059 ( 0.0000, 0.0000, 0.0000) 23 O 3.248559 3.090352 22.698195 ( 0.0000, 0.0000, 0.0000) 24 O 1.266729 4.648176 21.409378 ( 0.0000, 0.0000, 0.0000) 25 O 5.156274 4.668079 21.421951 ( 0.0000, 0.0000, 0.0000) 26 O -0.115285 2.998007 26.037131 ( 0.0000, 0.0000, 0.0000) 27 O 4.368188 4.729968 24.741879 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.194936 6.205217 20.156715 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.088169 6.213535 23.409930 ( 0.0000, 0.0000, 0.0000) 37 O 3.201219 6.221414 22.617533 ( 0.0000, 0.0000, 0.0000) 38 O 1.245974 7.769153 21.403223 ( 0.0000, 0.0000, 0.0000) 39 O 5.158817 7.771782 21.432020 ( 0.0000, 0.0000, 0.0000) 40 O 0.109306 6.117995 25.951775 ( 0.0000, 0.0000, 0.0000) 41 O 4.545338 7.689115 24.689938 ( 0.0000, 0.0000, 0.0000) 42 O 2.042826 7.591582 24.830145 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010274 0.000570 21.458070 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199411 1.503453 21.446331 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210802 -0.046768 24.848443 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.015208 1.534167 24.743621 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.010831 3.115828 21.464858 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204948 4.626064 21.375963 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.104858 3.038093 24.645116 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.010898 6.216038 21.452717 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198462 7.816481 21.369021 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.117027 7.674777 24.737617 ( 0.0000, 0.0000, 0.0000) 68 O 2.324336 3.868655 25.949545 ( 0.0000, 0.0000, 0.0000) 69 O 3.314124 -0.059474 26.553604 ( 0.0000, 0.0000, 0.0000) 70 O 1.956597 1.446271 24.734136 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.402138 6.337060 24.416563 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.175593 4.542974 25.062165 ( 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 05:01:02 -2.32 +inf -527.146576 3 1 iter: 2 05:01:57 -3.25 -3.33 -527.183778 3 1 iter: 3 05:02:51 -3.88 -2.99 -527.153598 3 1 iter: 4 05:03:45 -4.34 -3.00 -527.163043 3 1 iter: 5 05:04:40 -4.69 -3.13 -527.155553 3 1 iter: 6 05:05:34 -4.71 -3.40 -527.147167 3 1 iter: 7 05:06:29 -4.94 -3.53 -527.148043 2 1 iter: 8 05:07:23 -5.25 -3.68 -527.150737 3 1 iter: 9 05:08:17 -5.26 -3.79 -527.146711 3 1 iter: 10 05:09:12 -5.41 -3.65 -527.153315 2 1 iter: 11 05:10:06 -5.72 -3.51 -527.149194 2 1 iter: 12 05:11:01 -6.39 -4.13 -527.148630 2 1 iter: 13 05:11:55 -6.63 -4.10 -527.149630 2 1 iter: 14 05:12:49 -6.65 -4.35 -527.149479 2 1 iter: 15 05:13:43 -6.82 -4.46 -527.149428 2 1 iter: 16 05:14:37 -6.69 -4.47 -527.150600 2 1 iter: 17 05:15:32 -6.84 -4.09 -527.149119 2 1 iter: 18 05:16:26 -6.93 -4.21 -527.149547 2 1 iter: 19 05:17:20 -7.19 -4.60 -527.149892 2 1 iter: 20 05:18:14 -7.58 -4.48 -527.149645 2 1 Converged after 20 iterations. Dipole moment: (-67.976081, -28.636456, -0.254955) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +422.675348 Potential: -582.279593 External: +0.000000 XC: -390.459493 Entropy (-ST): -1.640668 Local: +23.734427 -------------------------- Free energy: -527.969979 Extrapolated: -527.149645 Dipole-layer corrected work functions: 5.683398, 6.456911 eV Fermi level: -6.07015 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16739 0.48372 0 334 -6.13411 0.43643 0 335 -6.05912 0.31497 0 336 -5.99187 0.20914 1 333 -6.13799 0.44226 1 334 -6.08712 0.36155 1 335 -6.05081 0.30119 1 336 -6.00906 0.23456 Gap: 0.028 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00341 0.01234 -0.31184 1 O -0.00201 -0.02058 0.49714 2 O -0.45296 -0.00550 -0.66001 3 O 0.45608 -0.00310 -0.66040 4 O 0.01948 -0.08935 0.14200 5 O -0.00444 0.06355 0.58688 6 O 0.02211 0.02393 -0.07149 7 O -0.02509 0.01690 -0.08267 8 O -0.07493 -0.00582 -0.00247 9 O 0.10626 0.01646 0.19392 10 O 0.01468 -0.20187 -0.07055 11 O 0.04164 0.00137 0.19075 12 O -0.04177 -0.08702 -0.11716 13 O -0.08824 -0.10366 -0.03146 14 O -0.00247 -0.00128 -0.36063 15 O 0.00535 0.01640 0.50202 16 O -0.45385 0.00483 -0.66376 17 O 0.45101 0.00524 -0.66187 18 O 0.08052 -0.02290 -0.00663 19 O -0.03044 -0.03761 0.65373 20 O -0.03935 -0.02663 -0.01364 21 O 0.03614 -0.02533 -0.02806 22 O -0.03459 -0.11573 0.12466 23 O -0.25727 0.28952 0.09482 24 O -0.11745 0.10144 0.04355 25 O 0.02730 -0.04340 0.06897 26 O -0.21974 0.26361 0.02438 27 O -0.29783 -0.06469 0.00552 28 O -0.00968 -0.00594 -0.34300 29 O -0.00571 -0.01130 0.42863 30 O -0.44739 0.00121 -0.66386 31 O 0.45421 -0.00177 -0.66360 32 O 0.07579 0.04119 -0.02340 33 O -0.00835 0.01387 0.51386 34 O -0.00174 -0.01958 -0.01915 35 O -0.00962 -0.01079 -0.02790 36 O 0.09801 0.02265 -0.02561 37 O 0.00114 0.01036 0.20948 38 O 0.07163 -0.00373 -0.01647 39 O -0.00967 -0.04534 -0.08890 40 O -0.03065 -0.18847 0.02083 41 O -0.18622 0.20042 -0.06330 42 O 0.16042 0.11516 -0.11840 43 O -0.00453 0.00511 1.43707 44 O 0.00467 0.00380 1.41693 45 O 0.00226 -0.00677 1.40791 46 Ru -0.00203 -0.00141 1.62242 47 Ru -0.00663 0.01627 -2.40650 48 Ru 0.00454 0.12255 -0.30628 49 Ru 0.01645 0.03467 -0.19477 50 Ru -0.04227 -0.09542 0.07992 51 Ru 0.03852 -0.03515 0.05190 52 Ru 0.04021 -0.08670 0.11699 53 Ru -0.02507 -0.08744 -0.04993 54 Ru -0.00180 0.00628 1.64939 55 Ru -0.00086 -0.00024 -2.35089 56 Ru -0.01306 -0.13689 0.15192 57 Ru 0.01290 -0.00088 -0.21027 58 Ru 0.04213 -0.06587 -0.00321 59 Ru -0.05114 0.09873 -0.04453 60 Ru 0.16592 0.09829 -0.03346 61 Ru 0.00037 -0.00657 1.64025 62 Ru -0.00190 -0.00866 -2.38125 63 Ru 0.01322 0.00935 0.07355 64 Ru 0.03944 -0.05236 -0.25343 65 Ru -0.00523 0.04003 -0.09482 66 Ru 0.04536 0.01643 0.15850 67 Ru 0.01526 0.04855 -0.02710 68 O -0.07696 0.32546 -0.45893 69 O 0.09163 -0.10700 0.09463 70 O 0.07888 0.07949 -0.25479 71 Ti 0.06505 -0.10435 0.14978 72 Ti 0.22166 -0.11873 -0.11275 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.194104 0.014334 20.128706 ( 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 0.068715 -0.046080 23.406276 ( 0.0000, 0.0000, 0.0000) 9 O 3.181753 -0.044929 22.762838 ( 0.0000, 0.0000, 0.0000) 10 O 1.241322 1.573033 21.458324 ( 0.0000, 0.0000, 0.0000) 11 O 5.167348 1.548146 21.453600 ( 0.0000, 0.0000, 0.0000) 12 O 0.012844 -0.067683 25.733347 ( 0.0000, 0.0000, 0.0000) 13 O 4.404203 1.592798 24.676577 ( 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 3.198859 3.077153 20.175471 ( 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 0.088264 3.151120 23.479474 ( 0.0000, 0.0000, 0.0000) 23 O 3.251629 3.085000 22.692993 ( 0.0000, 0.0000, 0.0000) 24 O 1.268735 4.648011 21.409742 ( 0.0000, 0.0000, 0.0000) 25 O 5.157389 4.669437 21.424050 ( 0.0000, 0.0000, 0.0000) 26 O -0.118408 2.989794 26.043420 ( 0.0000, 0.0000, 0.0000) 27 O 4.375516 4.726975 24.736665 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195358 6.203985 20.156557 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.091953 6.215967 23.411466 ( 0.0000, 0.0000, 0.0000) 37 O 3.201358 6.221692 22.618434 ( 0.0000, 0.0000, 0.0000) 38 O 1.246456 7.769523 21.402467 ( 0.0000, 0.0000, 0.0000) 39 O 5.159028 7.771641 21.434036 ( 0.0000, 0.0000, 0.0000) 40 O 0.103858 6.118733 25.955827 ( 0.0000, 0.0000, 0.0000) 41 O 4.542439 7.681867 24.689192 ( 0.0000, 0.0000, 0.0000) 42 O 2.041656 7.590923 24.833314 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010325 0.000335 21.459181 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199903 1.500795 21.443523 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.208438 -0.047886 24.845424 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.016081 1.533304 24.745874 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.012024 3.116813 21.466665 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206623 4.625652 21.375632 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.105761 3.040584 24.635495 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012238 6.216505 21.455274 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198601 7.814907 21.367629 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.115673 7.673157 24.739998 ( 0.0000, 0.0000, 0.0000) 68 O 2.308857 3.892522 25.921425 ( 0.0000, 0.0000, 0.0000) 69 O 3.315331 -0.056581 26.550292 ( 0.0000, 0.0000, 0.0000) 70 O 1.955844 1.447512 24.735686 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.398688 6.329946 24.419637 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.169799 4.538905 25.069759 ( 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 05:20:19 -2.31 +inf -527.210745 3 1 iter: 2 05:21:14 -2.44 -2.64 -534.350407 3 1 iter: 3 05:22:08 -2.68 -1.69 -527.184692 3 1 iter: 4 05:23:02 -3.57 -3.04 -527.187878 2 1 iter: 5 05:23:56 -3.92 -3.07 -527.170988 2 1 iter: 6 05:24:50 -4.30 -3.46 -527.165523 3 1 iter: 7 05:25:45 -4.85 -3.38 -527.168562 3 1 iter: 8 05:26:39 -4.89 -3.59 -527.167710 2 1 iter: 9 05:27:33 -4.99 -3.67 -527.163341 2 1 iter: 10 05:28:28 -5.48 -3.57 -527.168424 2 1 iter: 11 05:29:22 -5.40 -3.56 -527.162987 2 1 iter: 12 05:30:17 -5.33 -3.48 -527.167051 3 1 iter: 13 05:31:11 -5.68 -3.93 -527.164537 3 1 iter: 14 05:32:05 -6.41 -4.07 -527.165047 2 1 iter: 15 05:33:00 -6.59 -4.16 -527.165707 2 1 iter: 16 05:33:54 -6.51 -4.41 -527.166200 2 1 iter: 17 05:34:48 -6.89 -4.34 -527.164922 2 1 iter: 18 05:35:43 -6.83 -4.11 -527.166022 2 1 iter: 19 05:36:37 -7.18 -4.47 -527.166014 2 1 iter: 20 05:37:31 -7.26 -4.49 -527.165390 2 1 iter: 21 05:38:25 -7.72 -4.66 -527.165658 2 1 Converged after 21 iterations. Dipole moment: (-67.969614, -28.394197, -0.253501) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +421.997506 Potential: -581.745861 External: +0.000000 XC: -390.351428 Entropy (-ST): -1.640801 Local: +23.754526 -------------------------- Free energy: -527.986058 Extrapolated: -527.165658 Dipole-layer corrected work functions: 5.683834, 6.452934 eV Fermi level: -6.06838 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16583 0.48400 0 334 -6.13298 0.43739 0 335 -6.05802 0.31607 0 336 -5.98965 0.20849 1 333 -6.13519 0.44072 1 334 -6.08526 0.36139 1 335 -6.04867 0.30058 1 336 -6.00858 0.23653 Gap: 0.027 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00307 0.01300 -0.31196 1 O -0.00082 -0.01969 0.49453 2 O -0.45273 -0.00517 -0.66055 3 O 0.45595 -0.00280 -0.66101 4 O 0.02598 -0.09764 0.14959 5 O -0.00568 0.06223 0.59113 6 O 0.02251 0.02278 -0.07144 7 O -0.02499 0.01779 -0.08252 8 O -0.07985 0.00090 -0.00516 9 O 0.10506 0.01003 0.19774 10 O 0.02286 -0.21157 -0.07117 11 O 0.03907 0.00352 0.19270 12 O -0.03578 -0.08377 -0.11786 13 O -0.07275 -0.11753 -0.03228 14 O -0.00234 -0.00087 -0.36202 15 O 0.00536 0.01712 0.50058 16 O -0.45388 0.00482 -0.66425 17 O 0.45093 0.00528 -0.66236 18 O 0.08028 -0.02317 -0.01482 19 O -0.03059 -0.03266 0.66497 20 O -0.03824 -0.02712 -0.01529 21 O 0.03599 -0.02660 -0.02861 22 O -0.06078 -0.12507 0.12053 23 O -0.26610 0.32215 0.09046 24 O -0.12817 0.09939 0.04688 25 O 0.03057 -0.05440 0.07301 26 O -0.20909 0.31557 0.00392 27 O -0.27785 -0.07903 0.00329 28 O -0.00960 -0.00625 -0.34382 29 O -0.00637 -0.01275 0.42964 30 O -0.44723 0.00095 -0.66456 31 O 0.45406 -0.00203 -0.66429 32 O 0.07569 0.04413 -0.02182 33 O -0.00844 0.01439 0.53016 34 O -0.00006 -0.02128 -0.02070 35 O -0.01133 -0.01325 -0.03046 36 O 0.09993 0.02558 -0.02983 37 O -0.00035 -0.00098 0.22069 38 O 0.07990 -0.00184 -0.01766 39 O -0.00075 -0.04618 -0.09705 40 O -0.01168 -0.19729 -0.02783 41 O -0.20828 0.22296 -0.07625 42 O 0.14807 0.11974 -0.11953 43 O -0.00454 0.00533 1.43608 44 O 0.00483 0.00569 1.41602 45 O 0.00218 -0.00759 1.40712 46 Ru -0.00195 -0.00125 1.62222 47 Ru -0.00728 0.01671 -2.40863 48 Ru 0.00125 0.11600 -0.33305 49 Ru 0.01496 0.03508 -0.18977 50 Ru -0.03759 -0.09619 0.07638 51 Ru 0.03976 -0.03116 0.05924 52 Ru 0.03976 -0.07777 0.13226 53 Ru -0.02250 -0.09111 -0.05902 54 Ru -0.00187 0.00698 1.64950 55 Ru -0.00034 -0.00132 -2.35465 56 Ru -0.01335 -0.13563 0.14809 57 Ru 0.01236 -0.00097 -0.20404 58 Ru 0.03776 -0.07333 -0.00681 59 Ru -0.05580 0.10196 -0.04592 60 Ru 0.19078 0.08041 -0.02311 61 Ru 0.00045 -0.00751 1.63997 62 Ru -0.00182 -0.00811 -2.38364 63 Ru 0.01414 0.00645 0.06699 64 Ru 0.03947 -0.05402 -0.24848 65 Ru -0.00639 0.04023 -0.11055 66 Ru 0.05018 0.01263 0.17634 67 Ru -0.00104 0.04924 -0.03268 68 O -0.16018 0.36766 -0.45729 69 O 0.10210 -0.11776 0.09985 70 O 0.08264 0.07333 -0.26999 71 Ti 0.06824 -0.12325 0.17902 72 Ti 0.25926 -0.14225 -0.14529 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.193486 0.011984 20.126749 ( 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 0.069112 -0.046773 23.407502 ( 0.0000, 0.0000, 0.0000) 9 O 3.180708 -0.046114 22.762327 ( 0.0000, 0.0000, 0.0000) 10 O 1.241061 1.573207 21.458051 ( 0.0000, 0.0000, 0.0000) 11 O 5.168399 1.547828 21.454225 ( 0.0000, 0.0000, 0.0000) 12 O 0.010036 -0.068792 25.734651 ( 0.0000, 0.0000, 0.0000) 13 O 4.403594 1.593702 24.674714 ( 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 3.199918 3.076700 20.174961 ( 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 0.091786 3.152696 23.483080 ( 0.0000, 0.0000, 0.0000) 23 O 3.254854 3.080030 22.687618 ( 0.0000, 0.0000, 0.0000) 24 O 1.270489 4.647693 21.410123 ( 0.0000, 0.0000, 0.0000) 25 O 5.158517 4.670434 21.426090 ( 0.0000, 0.0000, 0.0000) 26 O -0.120744 2.982424 26.048689 ( 0.0000, 0.0000, 0.0000) 27 O 4.383161 4.724077 24.731768 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195680 6.202801 20.156469 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.095795 6.218088 23.413138 ( 0.0000, 0.0000, 0.0000) 37 O 3.201420 6.221816 22.619825 ( 0.0000, 0.0000, 0.0000) 38 O 1.247101 7.769982 21.401733 ( 0.0000, 0.0000, 0.0000) 39 O 5.159436 7.771489 21.435916 ( 0.0000, 0.0000, 0.0000) 40 O 0.099406 6.119021 25.958072 ( 0.0000, 0.0000, 0.0000) 41 O 4.539031 7.674998 24.688272 ( 0.0000, 0.0000, 0.0000) 42 O 2.039818 7.590341 24.836620 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010654 0.000173 21.460137 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200351 1.498172 21.440942 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.206217 -0.048147 24.842640 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.016754 1.532393 24.747920 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.013001 3.117653 21.468215 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.208219 4.625087 21.375201 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.105985 3.042739 24.626657 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.013459 6.216886 21.457262 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198738 7.813430 21.366488 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.113872 7.671580 24.742098 ( 0.0000, 0.0000, 0.0000) 68 O 2.291692 3.916145 25.894088 ( 0.0000, 0.0000, 0.0000) 69 O 3.316788 -0.054399 26.547009 ( 0.0000, 0.0000, 0.0000) 70 O 1.955391 1.448062 24.736991 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.395765 6.322990 24.423007 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.163950 4.534253 25.076024 ( 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 05:40:30 -2.33 +inf -527.225149 3 1 iter: 2 05:41:25 -2.81 -2.86 -529.885138 3 1 iter: 3 05:42:19 -3.12 -1.85 -527.196811 3 1 iter: 4 05:43:13 -3.85 -3.24 -527.195056 3 1 iter: 5 05:44:08 -4.39 -3.18 -527.191997 3 1 iter: 6 05:45:02 -4.69 -3.38 -527.183726 3 1 iter: 7 05:45:56 -4.85 -3.64 -527.183164 3 1 iter: 8 05:46:50 -5.12 -3.74 -527.184651 2 1 iter: 9 05:47:44 -5.31 -3.81 -527.181891 2 1 iter: 10 05:48:38 -5.48 -3.63 -527.186446 2 1 iter: 11 05:49:33 -5.57 -3.56 -527.184196 3 1 iter: 12 05:50:27 -5.96 -3.86 -527.182305 3 1 iter: 13 05:51:21 -6.21 -3.96 -527.183239 2 1 iter: 14 05:52:15 -6.45 -4.16 -527.183646 2 1 iter: 15 05:53:10 -6.79 -4.34 -527.183015 2 1 iter: 16 05:54:04 -6.81 -4.12 -527.184136 2 1 iter: 17 05:54:59 -7.00 -4.24 -527.183803 2 1 iter: 18 05:55:53 -7.22 -4.40 -527.183619 2 1 iter: 19 05:56:47 -7.16 -4.46 -527.183897 2 1 iter: 20 05:57:42 -6.93 -4.64 -527.184343 2 1 iter: 21 05:58:36 -7.30 -4.37 -527.183724 2 1 iter: 22 05:59:30 -7.45 -4.79 -527.183982 1 1 Converged after 22 iterations. Dipole moment: (-67.998688, -28.136927, -0.252909) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +421.316246 Potential: -581.215777 External: +0.000000 XC: -390.244923 Entropy (-ST): -1.640445 Local: +23.780695 -------------------------- Free energy: -528.004204 Extrapolated: -527.183982 Dipole-layer corrected work functions: 5.683133, 6.450436 eV Fermi level: -6.06678 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16507 0.48511 0 334 -6.13213 0.43853 0 335 -6.05667 0.31649 0 336 -5.98789 0.20827 1 333 -6.13246 0.43902 1 334 -6.08397 0.36190 1 335 -6.04684 0.30020 1 336 -6.00836 0.23864 Gap: 0.027 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00281 0.01357 -0.31166 1 O 0.00023 -0.01877 0.49126 2 O -0.45264 -0.00526 -0.66006 3 O 0.45594 -0.00291 -0.66060 4 O 0.03615 -0.10043 0.15766 5 O -0.00586 0.06144 0.59417 6 O 0.02277 0.02151 -0.07123 7 O -0.02484 0.01801 -0.08192 8 O -0.08662 0.00396 -0.00909 9 O 0.10830 0.00899 0.19816 10 O 0.02934 -0.21699 -0.07079 11 O 0.03774 0.00533 0.19302 12 O -0.03194 -0.08534 -0.12332 13 O -0.07692 -0.11799 -0.03237 14 O -0.00215 -0.00097 -0.36194 15 O 0.00547 0.01721 0.49872 16 O -0.45407 0.00485 -0.66379 17 O 0.45098 0.00532 -0.66188 18 O 0.08001 -0.02589 -0.01847 19 O -0.03063 -0.02933 0.67473 20 O -0.03729 -0.02745 -0.01647 21 O 0.03595 -0.02760 -0.02889 22 O -0.07727 -0.14363 0.09801 23 O -0.28964 0.35316 0.12012 24 O -0.13559 0.09850 0.05054 25 O 0.03518 -0.06257 0.07402 26 O -0.20783 0.34001 0.02211 27 O -0.31164 -0.07999 0.03138 28 O -0.00947 -0.00625 -0.34316 29 O -0.00690 -0.01340 0.42931 30 O -0.44726 0.00107 -0.66426 31 O 0.45411 -0.00190 -0.66397 32 O 0.07594 0.04793 -0.02128 33 O -0.00870 0.01446 0.54346 34 O 0.00134 -0.02302 -0.02230 35 O -0.01287 -0.01539 -0.03249 36 O 0.08433 0.01376 -0.04930 37 O -0.00282 -0.01464 0.22047 38 O 0.08431 -0.00178 -0.01961 39 O 0.00164 -0.04662 -0.10840 40 O -0.01907 -0.19736 -0.02960 41 O -0.20077 0.25482 -0.06470 42 O 0.15615 0.12408 -0.12584 43 O -0.00449 0.00547 1.43806 44 O 0.00494 0.00654 1.41852 45 O 0.00209 -0.00723 1.40971 46 Ru -0.00188 -0.00108 1.62327 47 Ru -0.00787 0.01611 -2.40567 48 Ru -0.00163 0.10889 -0.35668 49 Ru 0.01350 0.03490 -0.18462 50 Ru -0.03775 -0.09752 0.07702 51 Ru 0.04169 -0.02756 0.06498 52 Ru 0.03568 -0.09373 0.14765 53 Ru -0.01856 -0.09421 -0.06089 54 Ru -0.00195 0.00663 1.65097 55 Ru 0.00016 -0.00257 -2.35148 56 Ru -0.01400 -0.13474 0.14489 57 Ru 0.01193 -0.00136 -0.19788 58 Ru 0.03814 -0.07918 -0.00377 59 Ru -0.06134 0.10755 -0.03689 60 Ru 0.21387 0.09356 -0.01945 61 Ru 0.00053 -0.00741 1.64101 62 Ru -0.00171 -0.00643 -2.38076 63 Ru 0.01469 0.00421 0.06368 64 Ru 0.03938 -0.05443 -0.24366 65 Ru -0.00244 0.04329 -0.10959 66 Ru 0.05626 0.00398 0.19437 67 Ru -0.00478 0.04514 -0.03185 68 O -0.12359 0.35672 -0.46376 69 O 0.11377 -0.12380 0.10880 70 O 0.07942 0.08820 -0.28818 71 Ti 0.04769 -0.14078 0.20959 72 Ti 0.30942 -0.15704 -0.18017 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.192864 0.009463 20.124701 ( 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 0.069026 -0.047526 23.408630 ( 0.0000, 0.0000, 0.0000) 9 O 3.180047 -0.046999 22.761859 ( 0.0000, 0.0000, 0.0000) 10 O 1.240778 1.573188 21.457748 ( 0.0000, 0.0000, 0.0000) 11 O 5.169581 1.547442 21.455205 ( 0.0000, 0.0000, 0.0000) 12 O 0.006749 -0.069976 25.735645 ( 0.0000, 0.0000, 0.0000) 13 O 4.402249 1.594611 24.672475 ( 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 3.201319 3.076081 20.174493 ( 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 0.095380 3.153722 23.486190 ( 0.0000, 0.0000, 0.0000) 23 O 3.257358 3.075486 22.682542 ( 0.0000, 0.0000, 0.0000) 24 O 1.272336 4.647564 21.410751 ( 0.0000, 0.0000, 0.0000) 25 O 5.159907 4.671647 21.428594 ( 0.0000, 0.0000, 0.0000) 26 O -0.123152 2.975159 26.054608 ( 0.0000, 0.0000, 0.0000) 27 O 4.390944 4.720592 24.726732 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196186 6.201617 20.156400 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.099412 6.220818 23.414526 ( 0.0000, 0.0000, 0.0000) 37 O 3.201460 6.221769 22.621226 ( 0.0000, 0.0000, 0.0000) 38 O 1.247811 7.770446 21.400836 ( 0.0000, 0.0000, 0.0000) 39 O 5.159687 7.771319 21.437602 ( 0.0000, 0.0000, 0.0000) 40 O 0.093986 6.119438 25.961222 ( 0.0000, 0.0000, 0.0000) 41 O 4.535247 7.667388 24.687462 ( 0.0000, 0.0000, 0.0000) 42 O 2.038069 7.589892 24.839848 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010738 -0.000080 21.461214 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200911 1.495476 21.438199 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203393 -0.049254 24.839976 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.017550 1.531579 24.750069 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.014169 3.118499 21.470029 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209810 4.624796 21.374973 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.107888 3.045515 24.617562 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.014891 6.217502 21.459625 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199043 7.811672 21.365587 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.111930 7.669848 24.744508 ( 0.0000, 0.0000, 0.0000) 68 O 2.276845 3.940352 25.865917 ( 0.0000, 0.0000, 0.0000) 69 O 3.317975 -0.051496 26.544095 ( 0.0000, 0.0000, 0.0000) 70 O 1.954649 1.449877 24.737848 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.391541 6.314673 24.427441 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.156596 4.529278 25.082036 ( 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 06:01:35 -2.28 +inf -527.323300 3 1 iter: 2 06:02:30 -2.17 -2.48 -542.164737 3 1 iter: 3 06:03:24 -2.39 -1.54 -527.259842 3 1 iter: 4 06:04:19 -3.26 -2.80 -527.245257 3 1 iter: 5 06:05:13 -3.64 -2.93 -527.215491 3 1 iter: 6 06:06:07 -4.01 -3.26 -527.209841 3 1 iter: 7 06:07:01 -4.56 -3.39 -527.208207 3 1 iter: 8 06:07:55 -4.85 -3.48 -527.213910 3 1 iter: 9 06:08:50 -4.78 -3.38 -527.203763 3 1 iter: 10 06:09:44 -5.24 -3.47 -527.207283 2 1 iter: 11 06:10:38 -5.31 -3.75 -527.203495 2 1 iter: 12 06:11:32 -5.31 -3.48 -527.205240 3 1 iter: 13 06:12:26 -5.66 -3.75 -527.205283 2 1 iter: 14 06:13:21 -6.31 -4.10 -527.205319 2 1 iter: 15 06:14:15 -6.65 -4.02 -527.205646 2 1 iter: 16 06:15:10 -6.42 -4.23 -527.206662 2 1 iter: 17 06:16:04 -6.79 -4.32 -527.205394 2 1 iter: 18 06:16:58 -6.68 -4.16 -527.206748 2 1 iter: 19 06:17:53 -6.70 -4.37 -527.206821 2 1 iter: 20 06:18:47 -7.13 -4.22 -527.206481 2 1 iter: 21 06:19:41 -7.37 -4.61 -527.206388 2 1 iter: 22 06:20:35 -7.85 -4.67 -527.206402 2 1 Converged after 22 iterations. Dipole moment: (-67.981073, -27.888353, -0.251835) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +420.525514 Potential: -580.593188 External: +0.000000 XC: -390.110923 Entropy (-ST): -1.640539 Local: +23.792464 -------------------------- Free energy: -528.026672 Extrapolated: -527.206402 Dipole-layer corrected work functions: 5.683251, 6.447296 eV Fermi level: -6.06527 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16428 0.48607 0 334 -6.13103 0.43914 0 335 -6.05576 0.31750 0 336 -5.98633 0.20820 1 333 -6.12972 0.43717 1 334 -6.08242 0.36184 1 335 -6.04496 0.29959 1 336 -6.00858 0.24130 Gap: 0.027 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00242 0.01416 -0.31229 1 O 0.00143 -0.01811 0.48802 2 O -0.45213 -0.00552 -0.66047 3 O 0.45550 -0.00321 -0.66109 4 O 0.04810 -0.10066 0.16599 5 O -0.00705 0.06069 0.59520 6 O 0.02350 0.02000 -0.07108 7 O -0.02486 0.01830 -0.08116 8 O -0.09052 0.00673 -0.01149 9 O 0.10490 0.00230 0.20345 10 O 0.03398 -0.22299 -0.07082 11 O 0.03862 0.00429 0.19613 12 O -0.03703 -0.08655 -0.11427 13 O -0.06040 -0.12155 -0.03343 14 O -0.00199 -0.00094 -0.36293 15 O 0.00549 0.01726 0.49712 16 O -0.45382 0.00499 -0.66421 17 O 0.45063 0.00550 -0.66236 18 O 0.08052 -0.02600 -0.02733 19 O -0.03040 -0.02509 0.68342 20 O -0.03586 -0.02772 -0.01779 21 O 0.03569 -0.02854 -0.02875 22 O -0.08271 -0.14567 0.09267 23 O -0.29272 0.36179 0.13121 24 O -0.13594 0.09045 0.05610 25 O 0.04511 -0.07052 0.08482 26 O -0.21940 0.36798 0.02485 27 O -0.30186 -0.08893 0.02514 28 O -0.00934 -0.00626 -0.34360 29 O -0.00753 -0.01369 0.43036 30 O -0.44686 0.00125 -0.66477 31 O 0.45367 -0.00170 -0.66447 32 O 0.07736 0.04741 -0.01561 33 O -0.00849 0.01450 0.55433 34 O 0.00335 -0.02482 -0.02434 35 O -0.01484 -0.01776 -0.03505 36 O 0.08153 0.00854 -0.06425 37 O -0.00427 -0.02362 0.23831 38 O 0.09385 -0.00044 -0.02152 39 O 0.00466 -0.04892 -0.11163 40 O -0.07233 -0.19601 0.00373 41 O -0.19964 0.24298 -0.03760 42 O 0.15064 0.13280 -0.12197 43 O -0.00448 0.00530 1.43782 44 O 0.00508 0.00752 1.41889 45 O 0.00197 -0.00659 1.41027 46 Ru -0.00181 -0.00121 1.62172 47 Ru -0.00858 0.01544 -2.40614 48 Ru -0.00513 0.10118 -0.37974 49 Ru 0.01172 0.03457 -0.17940 50 Ru -0.03301 -0.09817 0.07509 51 Ru 0.04347 -0.01610 0.08087 52 Ru 0.03719 -0.08579 0.17148 53 Ru -0.01502 -0.09785 -0.07284 54 Ru -0.00203 0.00626 1.64959 55 Ru 0.00078 -0.00350 -2.35175 56 Ru -0.01380 -0.13414 0.14223 57 Ru 0.01101 -0.00113 -0.19173 58 Ru 0.03558 -0.08849 -0.00898 59 Ru -0.06502 0.10946 -0.03644 60 Ru 0.22993 0.08392 -0.01628 61 Ru 0.00061 -0.00701 1.63930 62 Ru -0.00150 -0.00502 -2.38180 63 Ru 0.01558 0.00242 0.05884 64 Ru 0.03911 -0.05527 -0.23912 65 Ru -0.00554 0.04385 -0.11861 66 Ru 0.05964 0.00174 0.20927 67 Ru -0.02038 0.04192 -0.03749 68 O -0.19935 0.51173 -0.57419 69 O 0.13309 -0.12474 0.09914 70 O 0.07740 0.07938 -0.29637 71 Ti 0.05253 -0.14147 0.22813 72 Ti 0.36274 -0.17149 -0.18510 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O Ru O O OOu Ru O O Ru 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 3.192442 0.006931 20.123055 ( 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 0.068559 -0.048497 23.409525 ( 0.0000, 0.0000, 0.0000) 9 O 3.179774 -0.047925 22.762024 ( 0.0000, 0.0000, 0.0000) 10 O 1.240515 1.572690 21.457564 ( 0.0000, 0.0000, 0.0000) 11 O 5.170746 1.547089 21.457425 ( 0.0000, 0.0000, 0.0000) 12 O 0.003736 -0.071031 25.736117 ( 0.0000, 0.0000, 0.0000) 13 O 4.400561 1.595572 24.670412 ( 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 3.202988 3.075439 20.174303 ( 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 0.098553 3.154621 23.488462 ( 0.0000, 0.0000, 0.0000) 23 O 3.258367 3.072047 22.678726 ( 0.0000, 0.0000, 0.0000) 24 O 1.274018 4.647585 21.411341 ( 0.0000, 0.0000, 0.0000) 25 O 5.161492 4.672812 21.431719 ( 0.0000, 0.0000, 0.0000) 26 O -0.125532 2.969057 26.059170 ( 0.0000, 0.0000, 0.0000) 27 O 4.396868 4.717349 24.722730 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196912 6.200469 20.156554 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.102640 6.223103 23.415458 ( 0.0000, 0.0000, 0.0000) 37 O 3.201433 6.221789 22.623333 ( 0.0000, 0.0000, 0.0000) 38 O 1.248586 7.770768 21.399883 ( 0.0000, 0.0000, 0.0000) 39 O 5.159830 7.770872 21.439126 ( 0.0000, 0.0000, 0.0000) 40 O 0.089077 6.118865 25.963769 ( 0.0000, 0.0000, 0.0000) 41 O 4.532179 7.659878 24.687047 ( 0.0000, 0.0000, 0.0000) 42 O 2.036690 7.590045 24.842924 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010636 -0.000499 21.462390 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201450 1.493133 21.436019 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200771 -0.050749 24.837920 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.018446 1.530930 24.751715 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.015328 3.119101 21.471649 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.211112 4.624963 21.375230 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.110401 3.048036 24.609678 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.016219 6.218128 21.461719 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199434 7.809841 21.365375 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.110593 7.668034 24.746629 ( 0.0000, 0.0000, 0.0000) 68 O 2.263425 3.965923 25.838240 ( 0.0000, 0.0000, 0.0000) 69 O 3.319118 -0.049302 26.541478 ( 0.0000, 0.0000, 0.0000) 70 O 1.953703 1.451844 24.737933 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.387496 6.307052 24.433270 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.149443 4.524293 25.085354 ( 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 06:22:40 -2.34 +inf -527.306781 3 1 iter: 2 06:23:34 -2.35 -2.58 -536.765025 3 1 iter: 3 06:24:29 -2.57 -1.63 -527.263502 3 1 iter: 4 06:25:23 -3.48 -2.92 -527.261615 3 1 iter: 5 06:26:17 -3.87 -3.05 -527.245649 3 1 iter: 6 06:27:12 -4.21 -3.19 -527.239341 3 1 iter: 7 06:28:06 -4.75 -3.50 -527.238263 2 1 iter: 8 06:29:00 -4.79 -3.55 -527.238913 3 1 iter: 9 06:29:55 -4.90 -3.60 -527.233985 2 1 iter: 10 06:30:49 -5.33 -3.58 -527.237867 3 1 iter: 11 06:31:43 -5.38 -3.75 -527.233747 3 1 iter: 12 06:32:37 -5.42 -3.68 -527.234814 3 1 iter: 13 06:33:31 -5.84 -3.75 -527.235502 2 1 iter: 14 06:34:26 -6.53 -4.21 -527.235395 2 1 iter: 15 06:35:20 -6.72 -4.12 -527.235961 2 1 iter: 16 06:36:14 -6.64 -4.38 -527.235817 2 1 iter: 17 06:37:08 -6.60 -4.47 -527.236201 2 1 iter: 18 06:38:02 -7.04 -4.50 -527.236030 2 1 iter: 19 06:38:56 -7.13 -4.60 -527.235785 2 1 iter: 20 06:39:51 -7.54 -4.54 -527.236247 2 1 Converged after 20 iterations. Dipole moment: (-67.939959, -27.526797, -0.251505) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +419.681740 Potential: -579.916686 External: +0.000000 XC: -389.977938 Entropy (-ST): -1.640585 Local: +23.796928 -------------------------- Free energy: -528.056540 Extrapolated: -527.236247 Dipole-layer corrected work functions: 5.683063, 6.446108 eV Fermi level: -6.06459 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16447 0.48722 0 334 -6.13063 0.43957 0 335 -6.05548 0.31818 0 336 -5.98589 0.20855 1 333 -6.12782 0.43534 1 334 -6.08164 0.36169 1 335 -6.04395 0.29906 1 336 -6.00959 0.24391 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00203 0.01461 -0.31233 1 O 0.00262 -0.01721 0.48556 2 O -0.45205 -0.00540 -0.66012 3 O 0.45547 -0.00314 -0.66086 4 O 0.06198 -0.08774 0.18538 5 O -0.00927 0.06042 0.59797 6 O 0.02376 0.01855 -0.07102 7 O -0.02440 0.01878 -0.08016 8 O -0.09154 0.01015 -0.01134 9 O 0.09874 -0.00309 0.20411 10 O 0.03950 -0.22487 -0.07197 11 O 0.04145 0.01108 0.19833 12 O -0.03761 -0.08751 -0.10497 13 O -0.03737 -0.13253 -0.03035 14 O -0.00181 -0.00094 -0.36383 15 O 0.00524 0.01739 0.49570 16 O -0.45398 0.00484 -0.66380 17 O 0.45069 0.00538 -0.66206 18 O 0.07740 -0.02490 -0.03088 19 O -0.03048 -0.02204 0.69388 20 O -0.03482 -0.02804 -0.01914 21 O 0.03585 -0.02967 -0.02804 22 O -0.08702 -0.15353 0.08307 23 O -0.30254 0.38260 0.13494 24 O -0.13767 0.08291 0.05776 25 O 0.05163 -0.08600 0.08828 26 O -0.21494 0.40542 0.00727 27 O -0.25787 -0.10830 0.02730 28 O -0.00915 -0.00635 -0.34364 29 O -0.00835 -0.01447 0.43111 30 O -0.44699 0.00135 -0.66462 31 O 0.45369 -0.00155 -0.66433 32 O 0.07611 0.04719 -0.01046 33 O -0.00840 0.01389 0.56638 34 O 0.00506 -0.02671 -0.02620 35 O -0.01641 -0.02025 -0.03702 36 O 0.07795 -0.00126 -0.07807 37 O -0.00661 -0.03407 0.25935 38 O 0.10160 0.00146 -0.02178 39 O 0.00551 -0.05003 -0.11799 40 O -0.09164 -0.19194 0.02948 41 O -0.18259 0.26547 -0.01398 42 O 0.15154 0.13758 -0.12191 43 O -0.00446 0.00578 1.43788 44 O 0.00523 0.00861 1.41906 45 O 0.00180 -0.00669 1.41092 46 Ru -0.00176 -0.00073 1.62238 47 Ru -0.00923 0.01554 -2.40605 48 Ru -0.00847 0.09428 -0.39856 49 Ru 0.01016 0.03441 -0.17480 50 Ru -0.02455 -0.09896 0.07074 51 Ru 0.04405 -0.00971 0.09385 52 Ru 0.03677 -0.06537 0.17552 53 Ru -0.01032 -0.10851 -0.08188 54 Ru -0.00214 0.00600 1.65053 55 Ru 0.00156 -0.00499 -2.35171 56 Ru -0.01283 -0.13364 0.14244 57 Ru 0.01010 -0.00159 -0.18606 58 Ru 0.03286 -0.09447 -0.01424 59 Ru -0.06203 0.10485 -0.03465 60 Ru 0.22744 0.08344 -0.00633 61 Ru 0.00070 -0.00732 1.63982 62 Ru -0.00113 -0.00381 -2.38134 63 Ru 0.01689 0.00003 0.05638 64 Ru 0.03871 -0.05543 -0.23470 65 Ru -0.00637 0.04173 -0.12966 66 Ru 0.06149 0.00240 0.21843 67 Ru -0.04528 0.04025 -0.03693 68 O -0.23305 0.54418 -0.62375 69 O 0.14718 -0.12835 0.10657 70 O 0.08299 0.07531 -0.29623 71 Ti 0.05662 -0.14222 0.22010 72 Ti 0.41778 -0.18156 -0.14694 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O Ru 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 3.192297 0.004696 20.121770 ( 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 0.068127 -0.049224 23.410351 ( 0.0000, 0.0000, 0.0000) 9 O 3.179528 -0.048786 22.762194 ( 0.0000, 0.0000, 0.0000) 10 O 1.240447 1.572139 21.457421 ( 0.0000, 0.0000, 0.0000) 11 O 5.171906 1.546781 21.459695 ( 0.0000, 0.0000, 0.0000) 12 O 0.001296 -0.071970 25.736677 ( 0.0000, 0.0000, 0.0000) 13 O 4.399318 1.596459 24.669153 ( 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 3.204505 3.074775 20.174025 ( 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 0.100958 3.155100 23.490199 ( 0.0000, 0.0000, 0.0000) 23 O 3.259046 3.068951 22.674963 ( 0.0000, 0.0000, 0.0000) 24 O 1.275535 4.647364 21.412023 ( 0.0000, 0.0000, 0.0000) 25 O 5.163144 4.673543 21.434817 ( 0.0000, 0.0000, 0.0000) 26 O -0.128013 2.963209 26.063336 ( 0.0000, 0.0000, 0.0000) 27 O 4.403709 4.714068 24.718931 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197583 6.199408 20.156810 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.105277 6.225464 23.416011 ( 0.0000, 0.0000, 0.0000) 37 O 3.201521 6.221536 22.625630 ( 0.0000, 0.0000, 0.0000) 38 O 1.249494 7.771048 21.399020 ( 0.0000, 0.0000, 0.0000) 39 O 5.159976 7.770447 21.440354 ( 0.0000, 0.0000, 0.0000) 40 O 0.083934 6.118683 25.966097 ( 0.0000, 0.0000, 0.0000) 41 O 4.529251 7.652834 24.686518 ( 0.0000, 0.0000, 0.0000) 42 O 2.035469 7.590271 24.845693 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010765 -0.000905 21.463402 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202010 1.490964 21.434156 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198369 -0.051786 24.836393 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.019179 1.530225 24.753333 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.016323 3.119452 21.473110 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.212336 4.625000 21.375356 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.112715 3.050947 24.601819 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.017437 6.218650 21.463492 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199918 7.808142 21.365400 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.108946 7.666451 24.748508 ( 0.0000, 0.0000, 0.0000) 68 O 2.248626 3.990658 25.810506 ( 0.0000, 0.0000, 0.0000) 69 O 3.320709 -0.047707 26.539602 ( 0.0000, 0.0000, 0.0000) 70 O 1.952920 1.453728 24.737837 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.383787 6.299367 24.438680 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.141047 4.519394 25.088636 ( 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 06:41:55 -2.33 +inf -527.414215 3 1 iter: 2 06:42:50 -2.12 -2.45 -544.769581 3 1 iter: 3 06:43:44 -2.34 -1.51 -527.340902 4 1 iter: 4 06:44:38 -3.19 -2.73 -527.310001 3 1 iter: 5 06:45:32 -3.61 -2.93 -527.285337 3 1 iter: 6 06:46:26 -3.98 -3.08 -527.274985 3 1 iter: 7 06:47:21 -4.43 -3.46 -527.270826 3 1 iter: 8 06:48:15 -4.79 -3.57 -527.277357 3 1 iter: 9 06:49:10 -4.68 -3.34 -527.266746 3 1 iter: 10 06:50:04 -5.21 -3.44 -527.269493 3 1 iter: 11 06:50:58 -5.35 -3.84 -527.266978 3 1 iter: 12 06:51:53 -5.33 -3.72 -527.267805 3 1 iter: 13 06:52:47 -5.58 -3.55 -527.268070 2 1 iter: 14 06:53:41 -6.21 -4.09 -527.268309 2 1 iter: 15 06:54:35 -6.52 -4.09 -527.268462 2 1 iter: 16 06:55:30 -6.36 -4.21 -527.269349 2 1 iter: 17 06:56:24 -6.88 -4.42 -527.268553 2 1 iter: 18 06:57:19 -6.79 -4.34 -527.269378 2 1 iter: 19 06:58:13 -6.67 -4.49 -527.269855 2 1 iter: 20 06:59:07 -7.08 -4.11 -527.269057 2 1 iter: 21 07:00:01 -7.35 -4.69 -527.269329 2 1 iter: 22 07:00:55 -7.78 -4.54 -527.269207 2 1 Converged after 22 iterations. Dipole moment: (-67.911004, -27.199212, -0.251167) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +418.756871 Potential: -579.174642 External: +0.000000 XC: -389.830323 Entropy (-ST): -1.640876 Local: +23.799324 -------------------------- Free energy: -528.089645 Extrapolated: -527.269207 Dipole-layer corrected work functions: 5.683233, 6.445252 eV Fermi level: -6.06424 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16506 0.48844 0 334 -6.13045 0.43983 0 335 -6.05570 0.31911 0 336 -5.98587 0.20901 1 333 -6.12653 0.43391 1 334 -6.08096 0.36112 1 335 -6.04325 0.29847 1 336 -6.01123 0.24699 Gap: 0.025 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00166 0.01465 -0.31284 1 O 0.00359 -0.01705 0.48411 2 O -0.45195 -0.00559 -0.66046 3 O 0.45539 -0.00336 -0.66134 4 O 0.07383 -0.07378 0.20431 5 O -0.01052 0.06034 0.60079 6 O 0.02398 0.01702 -0.07128 7 O -0.02380 0.01871 -0.07935 8 O -0.09180 0.01053 -0.01048 9 O 0.09334 -0.00645 0.20144 10 O 0.04405 -0.22534 -0.07427 11 O 0.04392 0.01953 0.19421 12 O -0.03968 -0.09303 -0.09672 13 O -0.02622 -0.14307 -0.03179 14 O -0.00163 -0.00109 -0.36458 15 O 0.00505 0.01770 0.49476 16 O -0.45410 0.00509 -0.66411 17 O 0.45071 0.00565 -0.66248 18 O 0.07301 -0.02283 -0.03335 19 O -0.03060 -0.02040 0.70368 20 O -0.03400 -0.02819 -0.02068 21 O 0.03619 -0.03043 -0.02784 22 O -0.08899 -0.16676 0.07653 23 O -0.31580 0.39367 0.12858 24 O -0.14133 0.07863 0.05683 25 O 0.04584 -0.09952 0.07578 26 O -0.22197 0.39651 0.00641 27 O -0.22392 -0.12560 0.02648 28 O -0.00892 -0.00623 -0.34422 29 O -0.00915 -0.01460 0.43161 30 O -0.44707 0.00135 -0.66504 31 O 0.45366 -0.00152 -0.66477 32 O 0.07450 0.04886 -0.01020 33 O -0.00835 0.01271 0.57778 34 O 0.00630 -0.02848 -0.02839 35 O -0.01747 -0.02235 -0.03888 36 O 0.08220 -0.00421 -0.09380 37 O -0.01085 -0.04315 0.26881 38 O 0.10753 0.00359 -0.02232 39 O 0.00631 -0.04981 -0.12495 40 O -0.06276 -0.18825 0.03647 41 O -0.16597 0.30211 -0.01506 42 O 0.15527 0.13719 -0.12646 43 O -0.00441 0.00523 1.43733 44 O 0.00537 0.00983 1.41896 45 O 0.00162 -0.00594 1.41091 46 Ru -0.00169 -0.00114 1.62197 47 Ru -0.00984 0.01501 -2.40648 48 Ru -0.01110 0.08743 -0.41348 49 Ru 0.00842 0.03388 -0.17139 50 Ru -0.02009 -0.10089 0.06803 51 Ru 0.04557 -0.00254 0.10276 52 Ru 0.03896 -0.05414 0.18549 53 Ru -0.00767 -0.11238 -0.09074 54 Ru -0.00226 0.00590 1.65029 55 Ru 0.00228 -0.00565 -2.35247 56 Ru -0.01197 -0.13320 0.14193 57 Ru 0.00931 -0.00157 -0.18216 58 Ru 0.03418 -0.09849 -0.01588 59 Ru -0.05886 0.10393 -0.02878 60 Ru 0.24173 0.08506 -0.01164 61 Ru 0.00078 -0.00693 1.63924 62 Ru -0.00071 -0.00290 -2.38273 63 Ru 0.01802 -0.00166 0.05444 64 Ru 0.03802 -0.05530 -0.23178 65 Ru -0.00480 0.04179 -0.13575 66 Ru 0.06286 -0.00106 0.22592 67 Ru -0.05518 0.03188 -0.03649 68 O -0.29872 0.57195 -0.64495 69 O 0.14999 -0.13694 0.10686 70 O 0.09093 0.08087 -0.29764 71 Ti 0.05377 -0.15001 0.19974 72 Ti 0.47941 -0.19145 -0.11088 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O Ru 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 3.192478 0.002765 20.120924 ( 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 0.067789 -0.049746 23.411207 ( 0.0000, 0.0000, 0.0000) 9 O 3.179075 -0.049715 22.762324 ( 0.0000, 0.0000, 0.0000) 10 O 1.240570 1.571587 21.457222 ( 0.0000, 0.0000, 0.0000) 11 O 5.173070 1.546641 21.461804 ( 0.0000, 0.0000, 0.0000) 12 O -0.000707 -0.072862 25.737485 ( 0.0000, 0.0000, 0.0000) 13 O 4.398737 1.597070 24.668496 ( 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 3.205749 3.074167 20.173601 ( 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 0.102624 3.155234 23.491791 ( 0.0000, 0.0000, 0.0000) 23 O 3.259616 3.065986 22.670961 ( 0.0000, 0.0000, 0.0000) 24 O 1.276833 4.646914 21.412750 ( 0.0000, 0.0000, 0.0000) 25 O 5.164655 4.673767 21.437537 ( 0.0000, 0.0000, 0.0000) 26 O -0.130517 2.956948 26.067238 ( 0.0000, 0.0000, 0.0000) 27 O 4.411666 4.710788 24.715205 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198143 6.198454 20.157083 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.107584 6.227874 23.416271 ( 0.0000, 0.0000, 0.0000) 37 O 3.201650 6.221082 22.628213 ( 0.0000, 0.0000, 0.0000) 38 O 1.250583 7.771385 21.398237 ( 0.0000, 0.0000, 0.0000) 39 O 5.160165 7.770088 21.441309 ( 0.0000, 0.0000, 0.0000) 40 O 0.079237 6.118857 25.967892 ( 0.0000, 0.0000, 0.0000) 41 O 4.526138 7.646566 24.685720 ( 0.0000, 0.0000, 0.0000) 42 O 2.034171 7.590563 24.848215 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.011193 -0.001299 21.464261 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202592 1.488931 21.432597 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196293 -0.052051 24.835386 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.019721 1.529419 24.754766 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.017184 3.119592 21.474391 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213571 4.624809 21.375347 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.114450 3.054281 24.593828 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.018545 6.219101 21.464876 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200430 7.806604 21.365577 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.106789 7.665028 24.750117 ( 0.0000, 0.0000, 0.0000) 68 O 2.231946 4.014253 25.782846 ( 0.0000, 0.0000, 0.0000) 69 O 3.322630 -0.046754 26.538075 ( 0.0000, 0.0000, 0.0000) 70 O 1.952532 1.455337 24.737584 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.380339 6.291427 24.443216 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.131101 4.514383 25.092351 ( 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 07:03:00 -2.34 +inf -527.365318 3 1 iter: 2 07:03:54 -2.44 -2.63 -535.024978 3 1 iter: 3 07:04:49 -2.65 -1.67 -527.320952 3 1 iter: 4 07:05:43 -3.60 -3.03 -527.328130 3 1 iter: 5 07:06:37 -3.96 -3.09 -527.312817 3 1 iter: 6 07:07:31 -4.31 -3.32 -527.310471 3 1 iter: 7 07:08:25 -4.81 -3.43 -527.308928 3 1 iter: 8 07:09:20 -4.79 -3.55 -527.308626 3 1 iter: 9 07:10:14 -4.96 -3.70 -527.305340 2 1 iter: 10 07:11:08 -5.25 -3.64 -527.310597 3 1 iter: 11 07:12:02 -5.24 -3.56 -527.304617 3 1 iter: 12 07:12:56 -5.51 -3.54 -527.306155 3 1 iter: 13 07:13:50 -5.93 -3.88 -527.306544 2 1 iter: 14 07:14:45 -6.45 -4.14 -527.306417 2 1 iter: 15 07:15:39 -6.70 -4.09 -527.306859 2 1 iter: 16 07:16:33 -6.49 -4.37 -527.307287 2 1 iter: 17 07:17:27 -6.74 -4.36 -527.306149 2 1 iter: 18 07:18:22 -6.69 -4.14 -527.307361 2 1 iter: 19 07:19:16 -6.90 -4.39 -527.307125 2 1 iter: 20 07:20:11 -7.13 -4.53 -527.306857 2 1 iter: 21 07:21:05 -7.54 -4.52 -527.306974 2 1 Converged after 21 iterations. Dipole moment: (-67.933464, -26.901041, -0.250869) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +417.790482 Potential: -578.396284 External: +0.000000 XC: -389.674888 Entropy (-ST): -1.641426 Local: +23.794429 -------------------------- Free energy: -528.127687 Extrapolated: -527.306974 Dipole-layer corrected work functions: 5.683072, 6.444187 eV Fermi level: -6.06363 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16558 0.48992 0 334 -6.12998 0.44003 0 335 -6.05567 0.32008 0 336 -5.98574 0.20970 1 333 -6.12532 0.43301 1 334 -6.07988 0.36035 1 335 -6.04224 0.29781 1 336 -6.01296 0.25065 Gap: 0.024 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00132 0.01473 -0.31256 1 O 0.00433 -0.01690 0.48358 2 O -0.45189 -0.00581 -0.65997 3 O 0.45535 -0.00360 -0.66099 4 O 0.08200 -0.06525 0.21521 5 O -0.01100 0.06020 0.60233 6 O 0.02417 0.01560 -0.07119 7 O -0.02316 0.01827 -0.07802 8 O -0.09383 0.00677 -0.01036 9 O 0.09081 -0.00945 0.19878 10 O 0.04613 -0.22627 -0.07564 11 O 0.04716 0.02336 0.18792 12 O -0.04644 -0.10458 -0.09580 13 O -0.03270 -0.14573 -0.04240 14 O -0.00140 -0.00146 -0.36459 15 O 0.00503 0.01798 0.49406 16 O -0.45421 0.00538 -0.66360 17 O 0.45074 0.00595 -0.66207 18 O 0.07103 -0.02293 -0.03572 19 O -0.03046 -0.01960 0.71212 20 O -0.03334 -0.02825 -0.02155 21 O 0.03657 -0.03096 -0.02717 22 O -0.08552 -0.18137 0.07278 23 O -0.32514 0.38856 0.12395 24 O -0.14346 0.07750 0.05460 25 O 0.03650 -0.10568 0.05595 26 O -0.24117 0.36580 0.02740 27 O -0.23187 -0.14371 0.01779 28 O -0.00859 -0.00620 -0.34399 29 O -0.00980 -0.01470 0.43220 30 O -0.44723 0.00135 -0.66463 31 O 0.45372 -0.00149 -0.66440 32 O 0.07462 0.05024 -0.00944 33 O -0.00814 0.01135 0.58720 34 O 0.00707 -0.03010 -0.02993 35 O -0.01802 -0.02400 -0.03987 36 O 0.09499 0.01044 -0.11266 37 O -0.01536 -0.05030 0.26176 38 O 0.11250 0.00408 -0.02452 39 O 0.00687 -0.04960 -0.12842 40 O -0.03986 -0.18404 0.03402 41 O -0.15830 0.32133 -0.01914 42 O 0.16068 0.13907 -0.13283 43 O -0.00430 0.00458 1.43687 44 O 0.00550 0.01091 1.41906 45 O 0.00143 -0.00507 1.41110 46 Ru -0.00162 -0.00158 1.62386 47 Ru -0.01045 0.01444 -2.40557 48 Ru -0.01279 0.08105 -0.42385 49 Ru 0.00643 0.03342 -0.16800 50 Ru -0.02016 -0.10300 0.06578 51 Ru 0.04780 0.00633 0.10902 52 Ru 0.04310 -0.06137 0.19329 53 Ru -0.00517 -0.11472 -0.09624 54 Ru -0.00238 0.00574 1.65229 55 Ru 0.00295 -0.00629 -2.35174 56 Ru -0.01167 -0.13250 0.14059 57 Ru 0.00869 -0.00153 -0.17856 58 Ru 0.03597 -0.10036 -0.01492 59 Ru -0.05982 0.10678 -0.02424 60 Ru 0.28202 0.07914 0.00381 61 Ru 0.00085 -0.00647 1.64092 62 Ru -0.00029 -0.00199 -2.38260 63 Ru 0.01867 -0.00310 0.05407 64 Ru 0.03689 -0.05478 -0.22915 65 Ru -0.00294 0.04024 -0.13676 66 Ru 0.06540 -0.00522 0.23513 67 Ru -0.04928 0.02344 -0.03781 68 O -0.32188 0.60494 -0.71648 69 O 0.14776 -0.14115 0.10973 70 O 0.09126 0.09470 -0.29891 71 Ti 0.04384 -0.16202 0.18860 72 Ti 0.52884 -0.19646 -0.08837 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O Ru 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 3.192794 0.000984 20.120295 ( 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 0.067262 -0.050308 23.412034 ( 0.0000, 0.0000, 0.0000) 9 O 3.178594 -0.050601 22.762446 ( 0.0000, 0.0000, 0.0000) 10 O 1.240704 1.571000 21.456955 ( 0.0000, 0.0000, 0.0000) 11 O 5.174316 1.546619 21.463823 ( 0.0000, 0.0000, 0.0000) 12 O -0.002976 -0.073951 25.738208 ( 0.0000, 0.0000, 0.0000) 13 O 4.397960 1.597437 24.667336 ( 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 3.206992 3.073545 20.173112 ( 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 0.104331 3.155136 23.493324 ( 0.0000, 0.0000, 0.0000) 23 O 3.259884 3.062999 22.666894 ( 0.0000, 0.0000, 0.0000) 24 O 1.278078 4.646498 21.413538 ( 0.0000, 0.0000, 0.0000) 25 O 5.166054 4.673918 21.439963 ( 0.0000, 0.0000, 0.0000) 26 O -0.133046 2.950329 26.071550 ( 0.0000, 0.0000, 0.0000) 27 O 4.419401 4.707154 24.711265 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198732 6.197538 20.157364 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.110124 6.230631 23.416218 ( 0.0000, 0.0000, 0.0000) 37 O 3.201647 6.220503 22.630734 ( 0.0000, 0.0000, 0.0000) 38 O 1.251770 7.771776 21.397384 ( 0.0000, 0.0000, 0.0000) 39 O 5.160286 7.769753 21.442093 ( 0.0000, 0.0000, 0.0000) 40 O 0.074794 6.119079 25.969829 ( 0.0000, 0.0000, 0.0000) 41 O 4.522871 7.640426 24.684993 ( 0.0000, 0.0000, 0.0000) 42 O 2.032865 7.590929 24.850516 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.011568 -0.001719 21.465090 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203222 1.487069 21.431145 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194143 -0.052507 24.834532 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020172 1.528611 24.756115 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.018098 3.119723 21.475695 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214769 4.624678 21.375410 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.117181 3.057583 24.586381 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.019706 6.219600 21.466250 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200997 7.805009 21.365919 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.104562 7.663443 24.751806 ( 0.0000, 0.0000, 0.0000) 68 O 2.216039 4.037743 25.754647 ( 0.0000, 0.0000, 0.0000) 69 O 3.324252 -0.045685 26.536740 ( 0.0000, 0.0000, 0.0000) 70 O 1.952192 1.457473 24.737183 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.376489 6.283151 24.447626 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.120174 4.509287 25.096277 ( 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 07:23:10 -2.34 +inf -527.362546 3 1 iter: 2 07:24:04 -2.89 -2.87 -529.180549 3 1 iter: 3 07:24:59 -3.19 -2.00 -527.351753 3 1 iter: 4 07:25:53 -4.02 -3.10 -527.357664 3 1 iter: 5 07:26:47 -4.61 -3.37 -527.357712 3 1 iter: 6 07:27:41 -4.64 -3.28 -527.350289 2 1 iter: 7 07:28:35 -4.89 -3.54 -527.349315 2 1 iter: 8 07:29:30 -4.96 -3.60 -527.348773 3 1 iter: 9 07:30:24 -5.03 -3.80 -527.347672 2 1 iter: 10 07:31:19 -5.26 -3.69 -527.347667 2 1 iter: 11 07:32:13 -5.25 -3.45 -527.361658 2 1 iter: 12 07:33:07 -5.23 -3.18 -527.349284 2 1 iter: 13 07:34:01 -5.54 -3.92 -527.348638 2 1 iter: 14 07:34:55 -6.02 -3.98 -527.348211 2 1 iter: 15 07:35:49 -6.42 -4.03 -527.349410 2 1 iter: 16 07:36:43 -6.63 -4.25 -527.348887 2 1 iter: 17 07:37:37 -6.70 -4.43 -527.349033 2 1 iter: 18 07:38:31 -6.77 -4.49 -527.349693 2 1 iter: 19 07:39:25 -7.13 -4.16 -527.349502 2 1 iter: 20 07:40:19 -7.36 -4.42 -527.349185 2 1 iter: 21 07:41:14 -7.22 -4.51 -527.349282 2 1 iter: 22 07:42:08 -7.34 -4.77 -527.349312 2 1 iter: 23 07:43:02 -7.63 -4.58 -527.349089 2 1 Converged after 23 iterations. Dipole moment: (-67.977639, -26.594013, -0.250423) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +416.730317 Potential: -577.559125 External: +0.000000 XC: -389.504664 Entropy (-ST): -1.641698 Local: +23.805232 -------------------------- Free energy: -528.169938 Extrapolated: -527.349089 Dipole-layer corrected work functions: 5.683468, 6.443229 eV Fermi level: -6.06335 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16643 0.49139 0 334 -6.12960 0.43988 0 335 -6.05611 0.32127 0 336 -5.98623 0.21082 1 333 -6.12446 0.43212 1 334 -6.07890 0.35921 1 335 -6.04154 0.29713 1 336 -6.01511 0.25446 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00094 0.01493 -0.31330 1 O 0.00494 -0.01626 0.48258 2 O -0.45210 -0.00573 -0.66040 3 O 0.45555 -0.00354 -0.66157 4 O 0.08719 -0.05800 0.22404 5 O -0.01109 0.06018 0.60389 6 O 0.02438 0.01424 -0.07213 7 O -0.02250 0.01756 -0.07757 8 O -0.09359 0.00178 -0.01013 9 O 0.08852 -0.00842 0.19377 10 O 0.04821 -0.22427 -0.07437 11 O 0.04191 0.02619 0.17457 12 O -0.04650 -0.11381 -0.09463 13 O -0.03250 -0.15439 -0.04623 14 O -0.00123 -0.00186 -0.36595 15 O 0.00492 0.01816 0.49279 16 O -0.45457 0.00534 -0.66403 17 O 0.45104 0.00593 -0.66259 18 O 0.06451 -0.02038 -0.03363 19 O -0.03008 -0.01895 0.72101 20 O -0.03250 -0.02841 -0.02355 21 O 0.03679 -0.03150 -0.02772 22 O -0.08236 -0.19861 0.06786 23 O -0.32832 0.39156 0.12259 24 O -0.14968 0.07907 0.05100 25 O 0.02154 -0.11017 0.03151 26 O -0.23924 0.39557 0.02769 27 O -0.25971 -0.13673 0.01762 28 O -0.00827 -0.00633 -0.34472 29 O -0.01048 -0.01510 0.43161 30 O -0.44768 0.00138 -0.66520 31 O 0.45406 -0.00143 -0.66503 32 O 0.07263 0.05476 -0.01306 33 O -0.00801 0.01002 0.59742 34 O 0.00789 -0.03162 -0.03215 35 O -0.01869 -0.02539 -0.04137 36 O 0.10639 0.01822 -0.12338 37 O -0.02188 -0.05920 0.24762 38 O 0.11248 0.00493 -0.02333 39 O 0.00823 -0.04762 -0.13180 40 O -0.01750 -0.18635 0.02419 41 O -0.16476 0.34870 0.00153 42 O 0.16479 0.13236 -0.14245 43 O -0.00416 0.00464 1.43524 44 O 0.00565 0.01185 1.41768 45 O 0.00122 -0.00478 1.41023 46 Ru -0.00154 -0.00135 1.62351 47 Ru -0.01098 0.01453 -2.40867 48 Ru -0.01426 0.07490 -0.43272 49 Ru 0.00456 0.03336 -0.16602 50 Ru -0.01844 -0.10407 0.06479 51 Ru 0.04903 0.01309 0.11385 52 Ru 0.04723 -0.06397 0.20121 53 Ru -0.00348 -0.12024 -0.09944 54 Ru -0.00249 0.00551 1.65217 55 Ru 0.00354 -0.00762 -2.35508 56 Ru -0.01113 -0.13159 0.13766 57 Ru 0.00803 -0.00187 -0.17667 58 Ru 0.03887 -0.10121 -0.01259 59 Ru -0.06041 0.10679 -0.01849 60 Ru 0.31452 0.07921 -0.03380 61 Ru 0.00092 -0.00661 1.64042 62 Ru 0.00012 -0.00114 -2.38544 63 Ru 0.01936 -0.00501 0.05240 64 Ru 0.03587 -0.05417 -0.22769 65 Ru -0.00045 0.03887 -0.13897 66 Ru 0.06680 -0.01101 0.24063 67 Ru -0.04601 0.01838 -0.04059 68 O -0.31772 0.59250 -0.67535 69 O 0.13870 -0.14740 0.11151 70 O 0.09687 0.11230 -0.30020 71 Ti 0.04212 -0.17730 0.16807 72 Ti 0.53947 -0.20511 -0.06616 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O Ru 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 3.193189 -0.000732 20.119737 ( 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 0.066601 -0.050848 23.412858 ( 0.0000, 0.0000, 0.0000) 9 O 3.178059 -0.051355 22.762417 ( 0.0000, 0.0000, 0.0000) 10 O 1.240880 1.570471 21.456663 ( 0.0000, 0.0000, 0.0000) 11 O 5.175556 1.546666 21.465542 ( 0.0000, 0.0000, 0.0000) 12 O -0.005420 -0.075224 25.738935 ( 0.0000, 0.0000, 0.0000) 13 O 4.397111 1.597483 24.665841 ( 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 3.208169 3.072913 20.172527 ( 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 0.106046 3.154757 23.494870 ( 0.0000, 0.0000, 0.0000) 23 O 3.260177 3.059807 22.662498 ( 0.0000, 0.0000, 0.0000) 24 O 1.279261 4.646062 21.414449 ( 0.0000, 0.0000, 0.0000) 25 O 5.167327 4.674010 21.442075 ( 0.0000, 0.0000, 0.0000) 26 O -0.135442 2.943845 26.076304 ( 0.0000, 0.0000, 0.0000) 27 O 4.427291 4.703382 24.706976 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199306 6.196672 20.157586 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.112888 6.233883 23.415993 ( 0.0000, 0.0000, 0.0000) 37 O 3.201529 6.219686 22.633065 ( 0.0000, 0.0000, 0.0000) 38 O 1.253021 7.772243 21.396500 ( 0.0000, 0.0000, 0.0000) 39 O 5.160372 7.769506 21.442702 ( 0.0000, 0.0000, 0.0000) 40 O 0.070202 6.119526 25.971953 ( 0.0000, 0.0000, 0.0000) 41 O 4.518988 7.634213 24.684547 ( 0.0000, 0.0000, 0.0000) 42 O 2.031461 7.591131 24.852614 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.011961 -0.002119 21.465897 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203917 1.485259 21.429651 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191810 -0.053118 24.833857 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020518 1.527762 24.757600 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.019081 3.119859 21.477094 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.215966 4.624518 21.375440 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.120875 3.061268 24.578460 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.020972 6.220165 21.467668 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201640 7.803289 21.366313 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.102099 7.661771 24.753619 ( 0.0000, 0.0000, 0.0000) 68 O 2.200296 4.061152 25.726290 ( 0.0000, 0.0000, 0.0000) 69 O 3.325600 -0.044466 26.535645 ( 0.0000, 0.0000, 0.0000) 70 O 1.951966 1.460259 24.736697 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.372204 6.274027 24.451764 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.108228 4.503876 25.100632 ( 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 07:45:06 -2.30 +inf -527.422011 3 1 iter: 2 07:46:00 -2.91 -2.91 -529.036048 3 1 iter: 3 07:46:55 -3.29 -1.96 -527.409532 3 1 iter: 4 07:47:49 -3.87 -3.05 -527.398681 3 1 iter: 5 07:48:43 -4.25 -3.39 -527.405179 3 1 iter: 6 07:49:37 -4.64 -3.25 -527.400862 2 1 iter: 7 07:50:31 -4.80 -3.40 -527.396430 2 1 iter: 8 07:51:25 -4.96 -3.64 -527.394598 2 1 iter: 9 07:52:19 -5.25 -3.71 -527.398472 2 1 iter: 10 07:53:13 -5.36 -3.47 -527.394675 3 1 iter: 11 07:54:07 -5.30 -3.65 -527.393389 2 1 iter: 12 07:55:01 -5.69 -3.80 -527.396254 3 1 iter: 13 07:55:55 -5.99 -3.90 -527.394041 2 1 iter: 14 07:56:49 -6.24 -3.89 -527.394871 2 1 iter: 15 07:57:44 -6.30 -4.31 -527.394678 2 1 iter: 16 07:58:38 -6.51 -4.28 -527.395129 2 1 iter: 17 07:59:32 -6.75 -4.39 -527.395134 2 1 iter: 18 08:00:26 -7.08 -4.42 -527.394885 2 1 iter: 19 08:01:20 -7.13 -4.55 -527.395095 2 1 iter: 20 08:02:14 -7.41 -4.50 -527.394766 2 1 Converged after 20 iterations. Dipole moment: (-68.047906, -26.294983, -0.250422) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +415.632515 Potential: -576.686443 External: +0.000000 XC: -389.324497 Entropy (-ST): -1.641907 Local: +23.804613 -------------------------- Free energy: -528.215719 Extrapolated: -527.394766 Dipole-layer corrected work functions: 5.683821, 6.443581 eV Fermi level: -6.06370 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16819 0.49320 0 334 -6.12963 0.43941 0 335 -6.05726 0.32260 0 336 -5.98775 0.21250 1 333 -6.12452 0.43169 1 334 -6.07841 0.35781 1 335 -6.04146 0.29642 1 336 -6.01820 0.25878 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00053 0.01509 -0.31371 1 O 0.00557 -0.01575 0.48172 2 O -0.45252 -0.00569 -0.66056 3 O 0.45594 -0.00353 -0.66187 4 O 0.09243 -0.05579 0.22907 5 O -0.01171 0.05995 0.60349 6 O 0.02486 0.01271 -0.07276 7 O -0.02207 0.01684 -0.07662 8 O -0.09556 -0.00199 -0.01017 9 O 0.08624 -0.01290 0.19348 10 O 0.04847 -0.22779 -0.07540 11 O 0.04034 0.02372 0.16478 12 O -0.05072 -0.12270 -0.09197 13 O -0.02752 -0.16167 -0.05559 14 O -0.00100 -0.00228 -0.36704 15 O 0.00487 0.01830 0.49124 16 O -0.45504 0.00533 -0.66416 17 O 0.45147 0.00595 -0.66284 18 O 0.06377 -0.02049 -0.03799 19 O -0.02892 -0.01756 0.72841 20 O -0.03154 -0.02847 -0.02500 21 O 0.03680 -0.03195 -0.02733 22 O -0.08449 -0.21089 0.07208 23 O -0.31634 0.38041 0.12548 24 O -0.15298 0.07933 0.04416 25 O 0.01629 -0.11444 0.02038 26 O -0.24703 0.42914 0.03448 27 O -0.24975 -0.14444 0.01504 28 O -0.00787 -0.00646 -0.34530 29 O -0.01103 -0.01533 0.43179 30 O -0.44827 0.00141 -0.66547 31 O 0.45457 -0.00135 -0.66534 32 O 0.07353 0.05470 -0.00955 33 O -0.00705 0.00844 0.60569 34 O 0.00878 -0.03306 -0.03401 35 O -0.01931 -0.02670 -0.04257 36 O 0.11635 0.05126 -0.13984 37 O -0.02294 -0.06504 0.24230 38 O 0.11603 0.00561 -0.02522 39 O 0.01063 -0.04836 -0.13064 40 O -0.04886 -0.17856 0.02532 41 O -0.18320 0.34528 0.02003 42 O 0.15579 0.14323 -0.13834 43 O -0.00399 0.00443 1.43315 44 O 0.00578 0.01278 1.41600 45 O 0.00098 -0.00423 1.40903 46 Ru -0.00147 -0.00130 1.62385 47 Ru -0.01155 0.01447 -2.41149 48 Ru -0.01547 0.06872 -0.43981 49 Ru 0.00237 0.03315 -0.16188 50 Ru -0.01729 -0.10445 0.06075 51 Ru 0.04948 0.01918 0.11932 52 Ru 0.05391 -0.06614 0.21543 53 Ru -0.00124 -0.12609 -0.10708 54 Ru -0.00260 0.00519 1.65277 55 Ru 0.00418 -0.00881 -2.35816 56 Ru -0.01076 -0.13063 0.13500 57 Ru 0.00738 -0.00192 -0.17199 58 Ru 0.03469 -0.10339 -0.01682 59 Ru -0.06175 0.10636 -0.02712 60 Ru 0.34834 0.06157 -0.00466 61 Ru 0.00097 -0.00650 1.64063 62 Ru 0.00052 -0.00025 -2.38834 63 Ru 0.01960 -0.00662 0.05172 64 Ru 0.03454 -0.05361 -0.22455 65 Ru -0.00565 0.03545 -0.14766 66 Ru 0.06720 -0.00883 0.24600 67 Ru -0.05005 0.01663 -0.04617 68 O -0.36696 0.71904 -0.75948 69 O 0.13644 -0.14713 0.10519 70 O 0.09399 0.12187 -0.29231 71 Ti 0.02750 -0.20117 0.16614 72 Ti 0.51154 -0.18561 -0.03085 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O Ru 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 3.193656 -0.002336 20.119333 ( 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 0.065885 -0.051539 23.413580 ( 0.0000, 0.0000, 0.0000) 9 O 3.177448 -0.052249 22.762460 ( 0.0000, 0.0000, 0.0000) 10 O 1.241022 1.569937 21.456452 ( 0.0000, 0.0000, 0.0000) 11 O 5.176687 1.546795 21.467239 ( 0.0000, 0.0000, 0.0000) 12 O -0.007787 -0.076616 25.739442 ( 0.0000, 0.0000, 0.0000) 13 O 4.396161 1.597335 24.663784 ( 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 3.209299 3.072342 20.171983 ( 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 0.107824 3.154566 23.496277 ( 0.0000, 0.0000, 0.0000) 23 O 3.260340 3.056643 22.658631 ( 0.0000, 0.0000, 0.0000) 24 O 1.280322 4.645659 21.415135 ( 0.0000, 0.0000, 0.0000) 25 O 5.168454 4.674074 21.443956 ( 0.0000, 0.0000, 0.0000) 26 O -0.137460 2.938500 26.080636 ( 0.0000, 0.0000, 0.0000) 27 O 4.433759 4.699860 24.703372 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199877 6.195797 20.157894 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.115939 6.237044 23.415497 ( 0.0000, 0.0000, 0.0000) 37 O 3.201239 6.218831 22.635282 ( 0.0000, 0.0000, 0.0000) 38 O 1.254201 7.772687 21.395592 ( 0.0000, 0.0000, 0.0000) 39 O 5.160471 7.769181 21.443300 ( 0.0000, 0.0000, 0.0000) 40 O 0.066239 6.119526 25.973523 ( 0.0000, 0.0000, 0.0000) 41 O 4.515410 7.628419 24.684687 ( 0.0000, 0.0000, 0.0000) 42 O 2.030072 7.591462 24.854723 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012248 -0.002482 21.466644 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204533 1.483720 21.428345 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189699 -0.054083 24.833273 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020761 1.526924 24.758925 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.019977 3.120020 21.478337 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.216990 4.624487 21.375585 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.125176 3.064215 24.572093 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.022163 6.220648 21.468906 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202256 7.801533 21.366863 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.100105 7.659943 24.755367 ( 0.0000, 0.0000, 0.0000) 68 O 2.185202 4.085755 25.698597 ( 0.0000, 0.0000, 0.0000) 69 O 3.326544 -0.043588 26.534466 ( 0.0000, 0.0000, 0.0000) 70 O 1.951620 1.463101 24.736342 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.368001 6.265582 24.456177 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.097907 4.498889 25.104047 ( 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 08:04:19 -2.35 +inf -527.654716 3 1 iter: 2 08:05:13 -2.18 -2.46 -545.875579 3 1 iter: 3 08:06:07 -2.41 -1.51 -527.475619 4 1 iter: 4 08:07:01 -3.19 -2.91 -527.453163 3 1 iter: 5 08:07:55 -3.69 -3.32 -527.454255 3 1 iter: 6 08:08:50 -4.21 -3.36 -527.448296 3 1 iter: 7 08:09:44 -4.46 -3.45 -527.446391 3 1 iter: 8 08:10:38 -4.51 -3.63 -527.455477 3 1 iter: 9 08:11:32 -5.07 -3.21 -527.446486 2 1 iter: 10 08:12:26 -5.28 -3.69 -527.445096 2 1 iter: 11 08:13:20 -5.23 -3.80 -527.446165 3 1 iter: 12 08:14:14 -5.23 -3.80 -527.444945 3 1 iter: 13 08:15:08 -5.57 -3.68 -527.443803 2 1 iter: 14 08:16:02 -6.16 -3.85 -527.444805 2 1 iter: 15 08:16:57 -6.28 -4.12 -527.444634 2 1 iter: 16 08:17:51 -6.40 -4.20 -527.444041 2 1 iter: 17 08:18:45 -6.54 -3.97 -527.444711 2 1 iter: 18 08:19:39 -6.86 -4.22 -527.444776 2 1 iter: 19 08:20:33 -6.96 -4.37 -527.444686 2 1 iter: 20 08:21:27 -6.53 -4.28 -527.445160 2 1 iter: 21 08:22:22 -6.88 -4.56 -527.445324 2 1 iter: 22 08:23:16 -7.34 -4.36 -527.444726 2 1 iter: 23 08:24:10 -7.37 -4.61 -527.445063 2 1 iter: 24 08:25:05 -7.46 -4.74 -527.445005 2 1 Converged after 24 iterations. Dipole moment: (-68.112447, -25.917660, -0.251026) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +414.506256 Potential: -575.816483 External: +0.000000 XC: -389.145893 Entropy (-ST): -1.641239 Local: +23.831735 -------------------------- Free energy: -528.265624 Extrapolated: -527.445005 Dipole-layer corrected work functions: 5.682618, 6.444208 eV Fermi level: -6.06341 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.17003 0.49591 0 334 -6.12917 0.43914 0 335 -6.05735 0.32323 0 336 -5.98905 0.21481 1 333 -6.12414 0.43154 1 334 -6.07771 0.35713 1 335 -6.04110 0.29630 1 336 -6.02026 0.26251 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00022 0.01515 -0.31268 1 O 0.00604 -0.01524 0.48052 2 O -0.45181 -0.00563 -0.65995 3 O 0.45516 -0.00352 -0.66141 4 O 0.09259 -0.05105 0.23412 5 O -0.01175 0.06004 0.60422 6 O 0.02496 0.01143 -0.07238 7 O -0.02129 0.01585 -0.07451 8 O -0.09398 -0.00516 -0.01068 9 O 0.08384 -0.01104 0.19168 10 O 0.04879 -0.22589 -0.07355 11 O 0.03132 0.02302 0.14985 12 O -0.04308 -0.12487 -0.08727 13 O -0.01055 -0.17873 -0.04745 14 O -0.00081 -0.00286 -0.36656 15 O 0.00466 0.01863 0.48998 16 O -0.45433 0.00537 -0.66352 17 O 0.45073 0.00601 -0.66229 18 O 0.05740 -0.01609 -0.03471 19 O -0.02820 -0.01692 0.73580 20 O -0.03087 -0.02861 -0.02537 21 O 0.03718 -0.03240 -0.02626 22 O -0.08738 -0.22559 0.06645 23 O -0.31195 0.39315 0.14387 24 O -0.15895 0.08149 0.04256 25 O 0.00881 -0.11776 0.00920 26 O -0.24179 0.44768 0.02322 27 O -0.24993 -0.12421 0.02864 28 O -0.00749 -0.00643 -0.34440 29 O -0.01141 -0.01568 0.43131 30 O -0.44772 0.00138 -0.66500 31 O 0.45395 -0.00133 -0.66490 32 O 0.07154 0.05963 -0.01313 33 O -0.00676 0.00690 0.61366 34 O 0.00924 -0.03443 -0.03444 35 O -0.01964 -0.02782 -0.04228 36 O 0.10612 0.05093 -0.14690 37 O -0.02923 -0.07404 0.24058 38 O 0.11332 0.00689 -0.02253 39 O 0.01237 -0.04664 -0.13161 40 O -0.03424 -0.17190 0.01324 41 O -0.17976 0.36045 0.03065 42 O 0.15287 0.13700 -0.14311 43 O -0.00383 0.00422 1.43756 44 O 0.00590 0.01393 1.42044 45 O 0.00071 -0.00387 1.41393 46 Ru -0.00140 -0.00124 1.62485 47 Ru -0.01195 0.01430 -2.40440 48 Ru -0.01652 0.06263 -0.44112 49 Ru 0.00064 0.03315 -0.15779 50 Ru -0.01466 -0.10627 0.06062 51 Ru 0.04970 0.01651 0.12715 52 Ru 0.05553 -0.05983 0.21936 53 Ru 0.00021 -0.12773 -0.11205 54 Ru -0.00274 0.00498 1.65411 55 Ru 0.00475 -0.01008 -2.35200 56 Ru -0.00983 -0.12982 0.13593 57 Ru 0.00661 -0.00229 -0.16827 58 Ru 0.03617 -0.10549 -0.01232 59 Ru -0.06248 0.09829 -0.02254 60 Ru 0.33248 0.08507 -0.04784 61 Ru 0.00102 -0.00651 1.64156 62 Ru 0.00086 0.00073 -2.38155 63 Ru 0.01989 -0.00815 0.05422 64 Ru 0.03351 -0.05284 -0.22121 65 Ru -0.00558 0.03686 -0.14963 66 Ru 0.06526 -0.00341 0.24471 67 Ru -0.05976 0.01258 -0.05026 68 O -0.34309 0.74945 -0.78508 69 O 0.13390 -0.14609 0.10412 70 O 0.10549 0.13044 -0.28679 71 Ti 0.00067 -0.24968 0.14688 72 Ti 0.48456 -0.17141 0.00361 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O Ru 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 3.194097 -0.003744 20.119121 ( 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 0.065335 -0.052356 23.414273 ( 0.0000, 0.0000, 0.0000) 9 O 3.177015 -0.053063 22.762592 ( 0.0000, 0.0000, 0.0000) 10 O 1.241184 1.569368 21.456392 ( 0.0000, 0.0000, 0.0000) 11 O 5.177617 1.546807 21.468935 ( 0.0000, 0.0000, 0.0000) 12 O -0.009562 -0.077974 25.739958 ( 0.0000, 0.0000, 0.0000) 13 O 4.395343 1.597330 24.662877 ( 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 3.210336 3.071867 20.171690 ( 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 0.109268 3.153703 23.497097 ( 0.0000, 0.0000, 0.0000) 23 O 3.260234 3.053937 22.655524 ( 0.0000, 0.0000, 0.0000) 24 O 1.281240 4.645312 21.415640 ( 0.0000, 0.0000, 0.0000) 25 O 5.169363 4.674075 21.445708 ( 0.0000, 0.0000, 0.0000) 26 O -0.139936 2.933168 26.084340 ( 0.0000, 0.0000, 0.0000) 27 O 4.439860 4.697059 24.700353 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200443 6.195040 20.158151 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.118278 6.240190 23.414686 ( 0.0000, 0.0000, 0.0000) 37 O 3.201014 6.217982 22.637406 ( 0.0000, 0.0000, 0.0000) 38 O 1.255250 7.773017 21.394812 ( 0.0000, 0.0000, 0.0000) 39 O 5.160591 7.768826 21.443957 ( 0.0000, 0.0000, 0.0000) 40 O 0.062743 6.119826 25.974616 ( 0.0000, 0.0000, 0.0000) 41 O 4.512247 7.623298 24.684683 ( 0.0000, 0.0000, 0.0000) 42 O 2.029187 7.591870 24.856600 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012544 -0.002960 21.467445 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.205140 1.482191 21.427300 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188086 -0.055160 24.832911 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.021132 1.526055 24.760000 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.020881 3.120054 21.479637 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.217949 4.624405 21.375909 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.128795 3.067776 24.564544 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.023271 6.221076 21.470136 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202842 7.799940 21.367439 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.098369 7.658320 24.756791 ( 0.0000, 0.0000, 0.0000) 68 O 2.170310 4.110372 25.670808 ( 0.0000, 0.0000, 0.0000) 69 O 3.327622 -0.043032 26.533380 ( 0.0000, 0.0000, 0.0000) 70 O 1.951392 1.465875 24.736072 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.363491 6.256397 24.460157 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.088203 4.494582 25.107998 ( 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 08:27:09 -2.35 +inf -527.650724 3 1 iter: 2 08:28:03 -2.17 -2.47 -543.347915 3 1 iter: 3 08:28:58 -2.41 -1.53 -527.570966 4 1 iter: 4 08:29:52 -3.24 -2.70 -527.534199 3 1 iter: 5 08:30:47 -3.74 -2.97 -527.516101 3 1 iter: 6 08:31:41 -4.01 -3.08 -527.503510 3 1 iter: 7 08:32:35 -4.53 -3.50 -527.502230 2 1 iter: 8 08:33:29 -4.68 -3.54 -527.503495 3 1 iter: 9 08:34:23 -4.72 -3.48 -527.498472 2 1 iter: 10 08:35:18 -5.11 -3.60 -527.501654 3 1 iter: 11 08:36:12 -5.23 -3.70 -527.498778 3 1 iter: 12 08:37:06 -5.38 -3.70 -527.498684 3 1 iter: 13 08:38:00 -5.71 -3.86 -527.498762 2 1 iter: 14 08:38:54 -6.24 -4.08 -527.499322 2 1 iter: 15 08:39:49 -6.48 -4.30 -527.498844 2 1 iter: 16 08:40:43 -6.42 -4.06 -527.499906 2 1 iter: 17 08:41:37 -6.81 -4.24 -527.499410 2 1 iter: 18 08:42:31 -6.77 -4.28 -527.499788 2 1 iter: 19 08:43:25 -6.87 -4.43 -527.499636 2 1 iter: 20 08:44:19 -7.01 -4.50 -527.499708 2 1 iter: 21 08:45:13 -7.24 -4.52 -527.499303 2 1 iter: 22 08:46:07 -7.65 -4.50 -527.499556 2 1 Converged after 22 iterations. Dipole moment: (-68.168665, -25.511956, -0.250759) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +413.519978 Potential: -575.063942 External: +0.000000 XC: -388.985238 Entropy (-ST): -1.640314 Local: +23.849802 -------------------------- Free energy: -528.319713 Extrapolated: -527.499556 Dipole-layer corrected work functions: 5.683039, 6.443821 eV Fermi level: -6.06343 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.17164 0.49792 0 334 -6.12861 0.43827 0 335 -6.05774 0.32386 0 336 -5.99070 0.21719 1 333 -6.12516 0.43306 1 334 -6.07673 0.35547 1 335 -6.04096 0.29604 1 336 -6.02225 0.26565 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 0.01493 -0.31301 1 O 0.00654 -0.01514 0.48141 2 O -0.45168 -0.00571 -0.66033 3 O 0.45495 -0.00366 -0.66190 4 O 0.09359 -0.04817 0.23701 5 O -0.01206 0.05989 0.60543 6 O 0.02537 0.01011 -0.07265 7 O -0.02088 0.01507 -0.07315 8 O -0.09399 -0.00655 -0.01089 9 O 0.08111 -0.00942 0.19032 10 O 0.04972 -0.22728 -0.07308 11 O 0.02367 0.02106 0.13326 12 O -0.03957 -0.12770 -0.08249 13 O -0.00466 -0.19123 -0.05238 14 O -0.00070 -0.00334 -0.36729 15 O 0.00438 0.01884 0.49042 16 O -0.45418 0.00551 -0.66388 17 O 0.45057 0.00622 -0.66274 18 O 0.05389 -0.01472 -0.03716 19 O -0.02724 -0.01642 0.74347 20 O -0.02986 -0.02875 -0.02656 21 O 0.03710 -0.03286 -0.02584 22 O -0.09741 -0.23832 0.07106 23 O -0.30470 0.40554 0.15196 24 O -0.16310 0.08273 0.04228 25 O 0.00828 -0.12020 0.00627 26 O -0.23196 0.46150 0.01548 27 O -0.25473 -0.13024 0.03726 28 O -0.00713 -0.00636 -0.34506 29 O -0.01176 -0.01549 0.43249 30 O -0.44770 0.00137 -0.66544 31 O 0.45387 -0.00127 -0.66536 32 O 0.06992 0.06201 -0.01285 33 O -0.00625 0.00522 0.62153 34 O 0.00999 -0.03558 -0.03564 35 O -0.02019 -0.02880 -0.04285 36 O 0.09133 0.04405 -0.14414 37 O -0.03478 -0.08201 0.24139 38 O 0.11242 0.00758 -0.01960 39 O 0.01242 -0.04557 -0.13200 40 O -0.02560 -0.16199 0.01320 41 O -0.19474 0.33862 0.03143 42 O 0.14083 0.13558 -0.14520 43 O -0.00365 0.00369 1.43488 44 O 0.00589 0.01472 1.41832 45 O 0.00051 -0.00306 1.41208 46 Ru -0.00132 -0.00154 1.62360 47 Ru -0.01221 0.01395 -2.40632 48 Ru -0.01761 0.05750 -0.44383 49 Ru -0.00111 0.03296 -0.15501 50 Ru -0.01335 -0.10455 0.05674 51 Ru 0.04948 0.02035 0.13147 52 Ru 0.06156 -0.05432 0.22169 53 Ru 0.00523 -0.12754 -0.11676 54 Ru -0.00283 0.00467 1.65305 55 Ru 0.00535 -0.01076 -2.35445 56 Ru -0.00893 -0.12868 0.13567 57 Ru 0.00596 -0.00238 -0.16545 58 Ru 0.03233 -0.10770 -0.01287 59 Ru -0.06257 0.09633 -0.02921 60 Ru 0.33441 0.07387 -0.01733 61 Ru 0.00106 -0.00607 1.64021 62 Ru 0.00110 0.00130 -2.38419 63 Ru 0.01995 -0.00994 0.05402 64 Ru 0.03233 -0.05183 -0.21943 65 Ru -0.01074 0.03532 -0.15871 66 Ru 0.06429 -0.00202 0.24640 67 Ru -0.07351 0.01345 -0.05723 68 O -0.34194 0.80120 -0.86317 69 O 0.13184 -0.14102 0.10936 70 O 0.11186 0.13611 -0.28098 71 Ti -0.01041 -0.26720 0.13786 72 Ti 0.48090 -0.17865 0.04690 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O Ru 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 3.194550 -0.005024 20.119029 ( 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 0.064781 -0.053177 23.414869 ( 0.0000, 0.0000, 0.0000) 9 O 3.176609 -0.053799 22.762722 ( 0.0000, 0.0000, 0.0000) 10 O 1.241376 1.568793 21.456398 ( 0.0000, 0.0000, 0.0000) 11 O 5.178362 1.546817 21.470348 ( 0.0000, 0.0000, 0.0000) 12 O -0.011098 -0.079380 25.740385 ( 0.0000, 0.0000, 0.0000) 13 O 4.394459 1.597120 24.661804 ( 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 3.211282 3.071422 20.171382 ( 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 0.110477 3.152673 23.497755 ( 0.0000, 0.0000, 0.0000) 23 O 3.260007 3.051575 22.652793 ( 0.0000, 0.0000, 0.0000) 24 O 1.282001 4.644989 21.416106 ( 0.0000, 0.0000, 0.0000) 25 O 5.170201 4.674015 21.447308 ( 0.0000, 0.0000, 0.0000) 26 O -0.142155 2.928323 26.087860 ( 0.0000, 0.0000, 0.0000) 27 O 4.445013 4.694386 24.697795 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200971 6.194358 20.158417 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.120367 6.243018 23.413793 ( 0.0000, 0.0000, 0.0000) 37 O 3.200651 6.216948 22.639330 ( 0.0000, 0.0000, 0.0000) 38 O 1.256216 7.773309 21.394106 ( 0.0000, 0.0000, 0.0000) 39 O 5.160707 7.768475 21.444516 ( 0.0000, 0.0000, 0.0000) 40 O 0.059937 6.120141 25.975375 ( 0.0000, 0.0000, 0.0000) 41 O 4.509238 7.618265 24.684678 ( 0.0000, 0.0000, 0.0000) 42 O 2.028312 7.592192 24.858229 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012786 -0.003388 21.468161 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.205715 1.480860 21.426400 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186629 -0.056401 24.832702 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.021355 1.525297 24.761072 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.021702 3.120039 21.480907 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.218767 4.624382 21.376213 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.132754 3.070931 24.557898 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.024293 6.221456 21.471204 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203431 7.798337 21.368132 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.096786 7.656642 24.758109 ( 0.0000, 0.0000, 0.0000) 68 O 2.155687 4.135210 25.643073 ( 0.0000, 0.0000, 0.0000) 69 O 3.328526 -0.042651 26.532576 ( 0.0000, 0.0000, 0.0000) 70 O 1.951225 1.468826 24.735843 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.359040 6.247483 24.464072 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.079126 4.490401 25.111835 ( 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 08:48:12 -2.37 +inf -527.596206 3 1 iter: 2 08:49:07 -2.64 -2.75 -532.000329 3 1 iter: 3 08:50:01 -2.85 -1.79 -527.569071 2 1 iter: 4 08:50:55 -3.80 -2.98 -527.569058 3 1 iter: 5 08:51:49 -4.25 -3.14 -527.564075 3 1 iter: 6 08:52:44 -4.53 -3.40 -527.558901 3 1 iter: 7 08:53:38 -4.87 -3.57 -527.558558 3 1 iter: 8 08:54:32 -4.76 -3.64 -527.558003 3 1 iter: 9 08:55:26 -4.95 -3.73 -527.556338 2 1 iter: 10 08:56:20 -5.22 -3.59 -527.556830 2 1 iter: 11 08:57:14 -5.36 -3.73 -527.558757 3 1 iter: 12 08:58:08 -5.45 -3.77 -527.556147 3 1 iter: 13 08:59:02 -5.94 -3.90 -527.556563 2 1 iter: 14 08:59:57 -6.28 -3.94 -527.556829 2 1 iter: 15 09:00:51 -6.63 -4.24 -527.556621 2 1 iter: 16 09:01:45 -6.70 -4.04 -527.557060 2 1 iter: 17 09:02:39 -6.51 -4.40 -527.557803 2 1 iter: 18 09:03:33 -7.03 -4.21 -527.557162 2 1 iter: 19 09:04:28 -7.13 -4.51 -527.557321 2 1 iter: 20 09:05:22 -6.83 -4.69 -527.557645 2 1 iter: 21 09:06:17 -7.03 -4.27 -527.557350 2 1 iter: 22 09:07:11 -7.40 -4.75 -527.557402 2 1 Converged after 22 iterations. Dipole moment: (-68.244669, -25.095894, -0.250566) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +412.538929 Potential: -574.311342 External: +0.000000 XC: -388.832971 Entropy (-ST): -1.638961 Local: +23.867463 -------------------------- Free energy: -528.376882 Extrapolated: -527.557402 Dipole-layer corrected work functions: 5.682743, 6.442939 eV Fermi level: -6.06284 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.17290 0.50025 0 334 -6.12742 0.43737 0 335 -6.05739 0.32425 0 336 -5.99193 0.21987 1 333 -6.12606 0.43533 1 334 -6.07534 0.35414 1 335 -6.04047 0.29620 1 336 -6.02312 0.26799 Gap: 0.014 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00050 0.01479 -0.31323 1 O 0.00697 -0.01469 0.48104 2 O -0.45154 -0.00553 -0.66010 3 O 0.45469 -0.00356 -0.66178 4 O 0.09383 -0.04634 0.23880 5 O -0.01232 0.05961 0.60581 6 O 0.02549 0.00896 -0.07332 7 O -0.02025 0.01431 -0.07219 8 O -0.09394 -0.00810 -0.01027 9 O 0.07792 -0.00764 0.18959 10 O 0.04953 -0.22771 -0.07350 11 O 0.01773 0.01875 0.11746 12 O -0.03530 -0.12974 -0.07710 13 O 0.00969 -0.20847 -0.05267 14 O -0.00057 -0.00382 -0.36826 15 O 0.00405 0.01912 0.48957 16 O -0.45394 0.00542 -0.66358 17 O 0.45032 0.00621 -0.66253 18 O 0.05068 -0.01256 -0.03887 19 O -0.02627 -0.01603 0.75012 20 O -0.02916 -0.02891 -0.02801 21 O 0.03730 -0.03331 -0.02579 22 O -0.10908 -0.24961 0.07616 23 O -0.30259 0.42804 0.16757 24 O -0.16637 0.08373 0.04195 25 O 0.00889 -0.12132 0.00560 26 O -0.21111 0.48768 -0.00311 27 O -0.25662 -0.14076 0.04499 28 O -0.00677 -0.00641 -0.34563 29 O -0.01196 -0.01569 0.43241 30 O -0.44767 0.00133 -0.66529 31 O 0.45377 -0.00124 -0.66525 32 O 0.06765 0.06497 -0.01383 33 O -0.00568 0.00363 0.62750 34 O 0.01040 -0.03662 -0.03682 35 O -0.02039 -0.02969 -0.04349 36 O 0.07644 0.03774 -0.13761 37 O -0.04011 -0.08833 0.24741 38 O 0.10989 0.00828 -0.01679 39 O 0.01244 -0.04426 -0.13308 40 O -0.02029 -0.15200 0.01511 41 O -0.21060 0.32475 0.03679 42 O 0.12952 0.13467 -0.14824 43 O -0.00346 0.00366 1.43574 44 O 0.00587 0.01555 1.41922 45 O 0.00028 -0.00285 1.41351 46 Ru -0.00125 -0.00133 1.62417 47 Ru -0.01235 0.01405 -2.40475 48 Ru -0.01851 0.05290 -0.44421 49 Ru -0.00275 0.03331 -0.15208 50 Ru -0.01164 -0.10388 0.05346 51 Ru 0.04858 0.02129 0.13564 52 Ru 0.06742 -0.04866 0.22479 53 Ru 0.00851 -0.13271 -0.12633 54 Ru -0.00292 0.00437 1.65385 55 Ru 0.00591 -0.01191 -2.35347 56 Ru -0.00786 -0.12778 0.13602 57 Ru 0.00529 -0.00288 -0.16257 58 Ru 0.02875 -0.11016 -0.01360 59 Ru -0.06141 0.09186 -0.03476 60 Ru 0.32042 0.07101 -0.00189 61 Ru 0.00109 -0.00612 1.64076 62 Ru 0.00126 0.00189 -2.38251 63 Ru 0.01980 -0.01152 0.05488 64 Ru 0.03121 -0.05079 -0.21731 65 Ru -0.01563 0.03424 -0.16543 66 Ru 0.06155 0.00301 0.24508 67 Ru -0.08926 0.01529 -0.06646 68 O -0.30674 0.78239 -0.91057 69 O 0.12976 -0.13556 0.11039 70 O 0.12093 0.12831 -0.27290 71 Ti -0.03115 -0.27315 0.12189 72 Ti 0.51218 -0.19735 0.09545 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.195009 -0.006109 20.119066 ( 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 0.064181 -0.053786 23.415328 ( 0.0000, 0.0000, 0.0000) 9 O 3.176516 -0.054082 22.762756 ( 0.0000, 0.0000, 0.0000) 10 O 1.241693 1.568155 21.456455 ( 0.0000, 0.0000, 0.0000) 11 O 5.178937 1.546626 21.471204 ( 0.0000, 0.0000, 0.0000) 12 O -0.012079 -0.080857 25.740777 ( 0.0000, 0.0000, 0.0000) 13 O 4.393520 1.596712 24.661458 ( 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 3.212152 3.070911 20.170944 ( 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 0.110788 3.150606 23.497874 ( 0.0000, 0.0000, 0.0000) 23 O 3.259448 3.049804 22.650356 ( 0.0000, 0.0000, 0.0000) 24 O 1.282536 4.644618 21.416725 ( 0.0000, 0.0000, 0.0000) 25 O 5.171023 4.673806 21.448792 ( 0.0000, 0.0000, 0.0000) 26 O -0.144545 2.923530 26.091622 ( 0.0000, 0.0000, 0.0000) 27 O 4.450367 4.691486 24.695195 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201469 6.193873 20.158640 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.121523 6.246372 23.412600 ( 0.0000, 0.0000, 0.0000) 37 O 3.200345 6.215494 22.640800 ( 0.0000, 0.0000, 0.0000) 38 O 1.257127 7.773499 21.393544 ( 0.0000, 0.0000, 0.0000) 39 O 5.160778 7.768236 21.444731 ( 0.0000, 0.0000, 0.0000) 40 O 0.056868 6.121480 25.976193 ( 0.0000, 0.0000, 0.0000) 41 O 4.505791 7.613122 24.684092 ( 0.0000, 0.0000, 0.0000) 42 O 2.027671 7.592417 24.859132 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013017 -0.003803 21.468733 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.206351 1.479694 21.425630 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185348 -0.058002 24.833233 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.021424 1.524627 24.762260 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.022407 3.119794 21.482269 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.219415 4.624357 21.376215 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.137487 3.074494 24.551053 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.025192 6.221813 21.472198 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204132 7.796837 21.368977 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.095064 7.655184 24.759164 ( 0.0000, 0.0000, 0.0000) 68 O 2.140615 4.158864 25.614554 ( 0.0000, 0.0000, 0.0000) 69 O 3.329506 -0.042349 26.532734 ( 0.0000, 0.0000, 0.0000) 70 O 1.951207 1.472279 24.735554 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.353994 6.237845 24.467392 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.068298 4.486273 25.116683 ( 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 09:09:16 -2.34 +inf -527.782423 3 1 iter: 2 09:10:10 -2.15 -2.46 -544.765181 3 1 iter: 3 09:11:05 -2.38 -1.51 -527.672810 4 1 iter: 4 09:11:59 -3.24 -2.79 -527.651163 3 1 iter: 5 09:12:53 -3.65 -2.98 -527.632850 3 1 iter: 6 09:13:47 -4.00 -3.15 -527.626146 3 1 iter: 7 09:14:41 -4.51 -3.41 -527.624024 3 1 iter: 8 09:15:35 -4.74 -3.52 -527.625880 3 1 iter: 9 09:16:29 -4.64 -3.43 -527.620564 2 1 iter: 10 09:17:24 -5.12 -3.45 -527.622610 3 1 iter: 11 09:18:18 -5.33 -3.71 -527.620654 3 1 iter: 12 09:19:12 -5.27 -3.83 -527.620955 3 1 iter: 13 09:20:06 -5.41 -3.61 -527.619918 3 1 iter: 14 09:21:00 -5.87 -3.81 -527.620670 2 1 iter: 15 09:21:55 -6.33 -4.08 -527.620565 2 1 iter: 16 09:22:49 -6.17 -4.03 -527.621761 2 1 iter: 17 09:23:43 -6.63 -4.13 -527.620977 2 1 iter: 18 09:24:37 -6.92 -4.41 -527.621133 2 1 iter: 19 09:25:31 -6.89 -4.32 -527.621149 2 1 iter: 20 09:26:25 -6.68 -4.53 -527.621760 2 1 iter: 21 09:27:19 -6.88 -4.20 -527.621345 2 1 iter: 22 09:28:13 -7.48 -4.68 -527.621338 2 1 Converged after 22 iterations. Dipole moment: (-68.355175, -24.719303, -0.249479) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +411.551600 Potential: -573.544710 External: +0.000000 XC: -388.683791 Entropy (-ST): -1.637151 Local: +23.874138 -------------------------- Free energy: -528.439913 Extrapolated: -527.621338 Dipole-layer corrected work functions: 5.682799, 6.439697 eV Fermi level: -6.06125 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.17323 0.50264 0 334 -6.12502 0.43616 0 335 -6.05631 0.32511 0 336 -5.99224 0.22267 1 333 -6.12643 0.43828 1 334 -6.07288 0.35269 1 335 -6.03910 0.29656 1 336 -6.02264 0.26978 Gap: 0.012 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00084 0.01440 -0.31341 1 O 0.00737 -0.01435 0.48150 2 O -0.45162 -0.00550 -0.66054 3 O 0.45461 -0.00360 -0.66231 4 O 0.09496 -0.04639 0.24088 5 O -0.01224 0.05916 0.60493 6 O 0.02580 0.00783 -0.07399 7 O -0.01983 0.01355 -0.07115 8 O -0.09553 -0.01047 -0.00913 9 O 0.07365 -0.00883 0.19109 10 O 0.04794 -0.22939 -0.07424 11 O 0.01443 0.01779 0.10838 12 O -0.03570 -0.13088 -0.06777 13 O 0.02510 -0.22573 -0.05888 14 O -0.00043 -0.00449 -0.36887 15 O 0.00366 0.01928 0.48860 16 O -0.45388 0.00537 -0.66397 17 O 0.45030 0.00623 -0.66302 18 O 0.04866 -0.01055 -0.04173 19 O -0.02481 -0.01592 0.75620 20 O -0.02847 -0.02912 -0.02911 21 O 0.03744 -0.03376 -0.02532 22 O -0.12305 -0.25716 0.09122 23 O -0.29808 0.44036 0.17845 24 O -0.16806 0.08413 0.04090 25 O 0.00958 -0.12266 0.00853 26 O -0.19378 0.51310 -0.00046 27 O -0.25340 -0.15060 0.04976 28 O -0.00633 -0.00631 -0.34624 29 O -0.01206 -0.01560 0.43244 30 O -0.44782 0.00140 -0.66579 31 O 0.45386 -0.00109 -0.66576 32 O 0.06605 0.06628 -0.01371 33 O -0.00479 0.00148 0.63225 34 O 0.01074 -0.03740 -0.03786 35 O -0.02057 -0.03036 -0.04404 36 O 0.07273 0.03717 -0.13100 37 O -0.04508 -0.09302 0.25820 38 O 0.10915 0.00979 -0.01460 39 O 0.01330 -0.04430 -0.13094 40 O -0.02275 -0.15112 0.02032 41 O -0.22966 0.31383 0.04775 42 O 0.11217 0.14256 -0.14701 43 O -0.00329 0.00343 1.43519 44 O 0.00582 0.01614 1.41877 45 O 0.00010 -0.00230 1.41358 46 Ru -0.00117 -0.00125 1.62392 47 Ru -0.01237 0.01402 -2.40486 48 Ru -0.01931 0.04884 -0.44279 49 Ru -0.00448 0.03418 -0.14940 50 Ru -0.00887 -0.10265 0.04995 51 Ru 0.04589 0.02297 0.14023 52 Ru 0.07463 -0.03416 0.22766 53 Ru 0.01203 -0.13958 -0.14332 54 Ru -0.00302 0.00391 1.65381 55 Ru 0.00641 -0.01291 -2.35391 56 Ru -0.00655 -0.12743 0.13541 57 Ru 0.00462 -0.00366 -0.15985 58 Ru 0.02371 -0.11254 -0.01721 59 Ru -0.05780 0.08825 -0.04169 60 Ru 0.31403 0.04180 0.01432 61 Ru 0.00111 -0.00590 1.64046 62 Ru 0.00138 0.00240 -2.38289 63 Ru 0.01950 -0.01242 0.05520 64 Ru 0.02994 -0.04958 -0.21576 65 Ru -0.02301 0.03283 -0.17336 66 Ru 0.05569 0.00993 0.24072 67 Ru -0.11121 0.02027 -0.08098 68 O -0.29403 0.89171 -0.98008 69 O 0.12564 -0.13075 0.10113 70 O 0.13131 0.10612 -0.25872 71 Ti -0.04254 -0.26948 0.11186 72 Ti 0.56009 -0.22195 0.16369 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.195455 -0.007078 20.119199 ( 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 0.063648 -0.054446 23.415685 ( 0.0000, 0.0000, 0.0000) 9 O 3.176334 -0.054420 22.762804 ( 0.0000, 0.0000, 0.0000) 10 O 1.242000 1.567604 21.456655 ( 0.0000, 0.0000, 0.0000) 11 O 5.179338 1.546498 21.471856 ( 0.0000, 0.0000, 0.0000) 12 O -0.012707 -0.082367 25.741072 ( 0.0000, 0.0000, 0.0000) 13 O 4.392541 1.596156 24.660910 ( 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 3.212901 3.070480 20.170508 ( 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 0.110841 3.148668 23.497873 ( 0.0000, 0.0000, 0.0000) 23 O 3.258744 3.048249 22.648470 ( 0.0000, 0.0000, 0.0000) 24 O 1.282956 4.644191 21.417185 ( 0.0000, 0.0000, 0.0000) 25 O 5.171763 4.673571 21.450184 ( 0.0000, 0.0000, 0.0000) 26 O -0.146421 2.919401 26.095147 ( 0.0000, 0.0000, 0.0000) 27 O 4.454167 4.688912 24.693330 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201885 6.193401 20.158887 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.122622 6.249192 23.411361 ( 0.0000, 0.0000, 0.0000) 37 O 3.199873 6.213967 22.642098 ( 0.0000, 0.0000, 0.0000) 38 O 1.257874 7.773633 21.393062 ( 0.0000, 0.0000, 0.0000) 39 O 5.160882 7.767961 21.444937 ( 0.0000, 0.0000, 0.0000) 40 O 0.054846 6.122601 25.976405 ( 0.0000, 0.0000, 0.0000) 41 O 4.502755 7.608568 24.683746 ( 0.0000, 0.0000, 0.0000) 42 O 2.027150 7.592672 24.859875 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013174 -0.004121 21.469235 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.206870 1.478775 21.424998 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184419 -0.059946 24.833799 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.021329 1.524011 24.763312 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.022978 3.119547 21.483535 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.219911 4.624436 21.376311 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.142341 3.077179 24.545409 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.025984 6.222075 21.473102 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204748 7.795320 21.369832 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.093699 7.653700 24.760037 ( 0.0000, 0.0000, 0.0000) 68 O 2.125929 4.183499 25.586672 ( 0.0000, 0.0000, 0.0000) 69 O 3.330174 -0.042458 26.532879 ( 0.0000, 0.0000, 0.0000) 70 O 1.951207 1.475260 24.735576 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.349107 6.229242 24.470751 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.057737 4.482039 25.121138 ( 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 09:30:18 -2.37 +inf -527.853384 3 1 iter: 2 09:31:12 -2.16 -2.47 -544.634083 3 1 iter: 3 09:32:07 -2.39 -1.52 -527.740433 4 1 iter: 4 09:33:01 -3.26 -2.79 -527.715919 3 1 iter: 5 09:33:55 -3.67 -3.01 -527.700116 3 1 iter: 6 09:34:49 -4.02 -3.15 -527.693114 3 1 iter: 7 09:35:43 -4.53 -3.44 -527.691522 3 1 iter: 8 09:36:37 -4.69 -3.52 -527.692118 3 1 iter: 9 09:37:31 -4.65 -3.49 -527.688024 2 1 iter: 10 09:38:25 -5.12 -3.54 -527.690992 3 1 iter: 11 09:39:19 -5.33 -3.59 -527.688116 3 1 iter: 12 09:40:13 -5.31 -3.80 -527.688313 3 1 iter: 13 09:41:07 -5.39 -3.67 -527.687434 3 1 iter: 14 09:42:02 -5.90 -3.85 -527.688048 2 1 iter: 15 09:42:56 -6.37 -4.12 -527.687927 2 1 iter: 16 09:43:50 -6.20 -4.03 -527.689104 2 1 iter: 17 09:44:44 -6.57 -4.09 -527.688278 2 1 iter: 18 09:45:38 -6.88 -4.41 -527.688515 2 1 iter: 19 09:46:32 -6.87 -4.41 -527.688434 2 1 iter: 20 09:47:26 -6.72 -4.60 -527.689001 2 1 iter: 21 09:48:20 -6.93 -4.19 -527.688647 2 1 iter: 22 09:49:14 -7.46 -4.67 -527.688610 2 1 Converged after 22 iterations. Dipole moment: (-68.542944, -24.287986, -0.248318) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +410.607872 Potential: -572.813609 External: +0.000000 XC: -388.546890 Entropy (-ST): -1.635051 Local: +23.881542 -------------------------- Free energy: -528.506135 Extrapolated: -527.688610 Dipole-layer corrected work functions: 5.682818, 6.436192 eV Fermi level: -6.05951 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.17334 0.50492 0 334 -6.12236 0.43477 0 335 -6.05507 0.32593 0 336 -5.99238 0.22548 1 333 -6.12720 0.44204 1 334 -6.07038 0.35144 1 335 -6.03770 0.29713 1 336 -6.02130 0.27043 Gap: 0.011 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00115 0.01397 -0.31359 1 O 0.00767 -0.01417 0.48173 2 O -0.45183 -0.00546 -0.66060 3 O 0.45464 -0.00364 -0.66243 4 O 0.09552 -0.04684 0.24322 5 O -0.01195 0.05886 0.60442 6 O 0.02593 0.00674 -0.07479 7 O -0.01934 0.01272 -0.07027 8 O -0.09665 -0.01233 -0.00643 9 O 0.07034 -0.00831 0.19113 10 O 0.04613 -0.23112 -0.07590 11 O 0.01255 0.01623 0.10104 12 O -0.03486 -0.13105 -0.05734 13 O 0.05076 -0.24904 -0.05791 14 O -0.00033 -0.00503 -0.36951 15 O 0.00320 0.01955 0.48765 16 O -0.45389 0.00538 -0.66396 17 O 0.45037 0.00633 -0.66308 18 O 0.04612 -0.00741 -0.04185 19 O -0.02353 -0.01599 0.76218 20 O -0.02791 -0.02923 -0.03019 21 O 0.03761 -0.03411 -0.02504 22 O -0.13784 -0.26444 0.10587 23 O -0.29507 0.45238 0.18567 24 O -0.16951 0.08591 0.04102 25 O 0.00952 -0.12370 0.01141 26 O -0.18890 0.52277 0.00927 27 O -0.22940 -0.16186 0.05876 28 O -0.00590 -0.00631 -0.34689 29 O -0.01202 -0.01544 0.43221 30 O -0.44808 0.00138 -0.66588 31 O 0.45405 -0.00102 -0.66586 32 O 0.06375 0.06815 -0.01573 33 O -0.00410 -0.00068 0.63664 34 O 0.01084 -0.03812 -0.03864 35 O -0.02056 -0.03098 -0.04443 36 O 0.06890 0.03714 -0.12462 37 O -0.04955 -0.09541 0.27202 38 O 0.10870 0.01167 -0.01258 39 O 0.01286 -0.04363 -0.12972 40 O -0.03025 -0.14776 0.03162 41 O -0.23931 0.31441 0.06701 42 O 0.09609 0.14921 -0.14751 43 O -0.00311 0.00307 1.43462 44 O 0.00571 0.01681 1.41828 45 O -0.00009 -0.00176 1.41356 46 Ru -0.00110 -0.00130 1.62453 47 Ru -0.01223 0.01397 -2.40482 48 Ru -0.02000 0.04506 -0.44043 49 Ru -0.00596 0.03492 -0.14734 50 Ru -0.00573 -0.10340 0.04662 51 Ru 0.04301 0.02262 0.14550 52 Ru 0.08021 -0.01825 0.22458 53 Ru 0.01307 -0.15192 -0.16289 54 Ru -0.00309 0.00357 1.65461 55 Ru 0.00686 -0.01369 -2.35436 56 Ru -0.00522 -0.12696 0.13468 57 Ru 0.00414 -0.00407 -0.15769 58 Ru 0.02009 -0.11464 -0.02054 59 Ru -0.05258 0.08151 -0.04635 60 Ru 0.28386 0.03759 0.02648 61 Ru 0.00110 -0.00567 1.64103 62 Ru 0.00141 0.00270 -2.38324 63 Ru 0.01895 -0.01338 0.05541 64 Ru 0.02884 -0.04849 -0.21458 65 Ru -0.02859 0.03167 -0.17993 66 Ru 0.04933 0.01772 0.23643 67 Ru -0.13492 0.02284 -0.09395 68 O -0.28237 0.93750 -0.99802 69 O 0.12168 -0.12440 0.09893 70 O 0.14810 0.08597 -0.24690 71 Ti -0.06347 -0.28711 0.09740 72 Ti 0.62129 -0.23134 0.21782 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.195943 -0.007893 20.119515 ( 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 0.063164 -0.054912 23.415956 ( 0.0000, 0.0000, 0.0000) 9 O 3.176283 -0.054516 22.762793 ( 0.0000, 0.0000, 0.0000) 10 O 1.242418 1.567022 21.456923 ( 0.0000, 0.0000, 0.0000) 11 O 5.179609 1.546277 21.472126 ( 0.0000, 0.0000, 0.0000) 12 O -0.012709 -0.083896 25.741405 ( 0.0000, 0.0000, 0.0000) 13 O 4.391806 1.595351 24.661077 ( 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 3.213498 3.070062 20.169967 ( 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 0.109981 3.146093 23.497569 ( 0.0000, 0.0000, 0.0000) 23 O 3.257848 3.046998 22.646785 ( 0.0000, 0.0000, 0.0000) 24 O 1.283148 4.643661 21.417701 ( 0.0000, 0.0000, 0.0000) 25 O 5.172431 4.673127 21.451441 ( 0.0000, 0.0000, 0.0000) 26 O -0.148575 2.915185 26.099029 ( 0.0000, 0.0000, 0.0000) 27 O 4.458044 4.686409 24.691763 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202222 6.193071 20.159087 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.123122 6.252274 23.409859 ( 0.0000, 0.0000, 0.0000) 37 O 3.199445 6.212190 22.643163 ( 0.0000, 0.0000, 0.0000) 38 O 1.258587 7.773697 21.392719 ( 0.0000, 0.0000, 0.0000) 39 O 5.160992 7.767758 21.444893 ( 0.0000, 0.0000, 0.0000) 40 O 0.052810 6.124385 25.976407 ( 0.0000, 0.0000, 0.0000) 41 O 4.499557 7.604587 24.683210 ( 0.0000, 0.0000, 0.0000) 42 O 2.026854 7.592982 24.860062 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013384 -0.004414 21.469604 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.207372 1.478038 21.424557 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183866 -0.062049 24.834885 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.021078 1.523337 24.764273 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.023390 3.119104 21.484759 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220271 4.624472 21.376200 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.147216 3.080088 24.539965 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.026628 6.222264 21.473859 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.205383 7.793937 21.370790 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.092212 7.652473 24.760567 ( 0.0000, 0.0000, 0.0000) 68 O 2.110258 4.207778 25.559013 ( 0.0000, 0.0000, 0.0000) 69 O 3.330909 -0.042948 26.533716 ( 0.0000, 0.0000, 0.0000) 70 O 1.951474 1.478104 24.735659 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.343951 6.220221 24.473578 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.045451 4.477975 25.126035 ( 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 09:51:19 -2.34 +inf -527.907813 3 1 iter: 2 09:52:13 -2.21 -2.50 -542.501960 3 1 iter: 3 09:53:07 -2.45 -1.54 -527.796820 4 1 iter: 4 09:54:02 -3.32 -2.87 -527.784764 3 1 iter: 5 09:54:56 -3.70 -3.03 -527.768369 3 1 iter: 6 09:55:50 -4.04 -3.30 -527.765999 3 1 iter: 7 09:56:44 -4.60 -3.30 -527.764681 3 1 iter: 8 09:57:38 -4.71 -3.45 -527.764570 3 1 iter: 9 09:58:32 -4.72 -3.50 -527.760891 2 1 iter: 10 09:59:26 -5.11 -3.56 -527.763738 3 1 iter: 11 10:00:20 -5.31 -3.56 -527.760873 3 1 iter: 12 10:01:14 -5.25 -3.88 -527.761205 3 1 iter: 13 10:02:08 -5.43 -3.61 -527.760178 3 1 iter: 14 10:03:02 -5.97 -3.88 -527.760746 2 1 iter: 15 10:03:56 -6.39 -4.08 -527.760627 2 1 iter: 16 10:04:51 -6.14 -4.00 -527.762081 2 1 iter: 17 10:05:45 -6.48 -3.94 -527.761010 2 1 iter: 18 10:06:39 -6.89 -4.42 -527.761149 2 1 iter: 19 10:07:33 -6.95 -4.40 -527.761037 2 1 iter: 20 10:08:28 -6.80 -4.52 -527.761570 2 1 iter: 21 10:09:22 -6.84 -4.25 -527.761298 2 1 iter: 22 10:10:16 -7.27 -4.70 -527.761287 2 1 iter: 23 10:11:11 -7.32 -4.70 -527.761105 2 1 iter: 24 10:12:05 -8.08 -4.96 -527.761180 2 1 Converged after 24 iterations. Dipole moment: (-68.784666, -23.863317, -0.246779) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +409.604576 Potential: -572.038137 External: +0.000000 XC: -388.402064 Entropy (-ST): -1.632659 Local: +23.890774 -------------------------- Free energy: -528.577510 Extrapolated: -527.761180 Dipole-layer corrected work functions: 5.683178, 6.431883 eV Fermi level: -6.05753 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.17311 0.50704 0 334 -6.11922 0.43301 0 335 -6.05403 0.32750 0 336 -5.99209 0.22800 1 333 -6.12810 0.44630 1 334 -6.06764 0.35017 1 335 -6.03608 0.29773 1 336 -6.01933 0.27042 Gap: 0.011 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00143 0.01348 -0.31410 1 O 0.00783 -0.01386 0.48226 2 O -0.45233 -0.00537 -0.66068 3 O 0.45493 -0.00362 -0.66256 4 O 0.09642 -0.04829 0.24434 5 O -0.01111 0.05841 0.60347 6 O 0.02603 0.00567 -0.07582 7 O -0.01888 0.01176 -0.06966 8 O -0.09794 -0.01540 -0.00352 9 O 0.06766 -0.00877 0.19082 10 O 0.04330 -0.23331 -0.07791 11 O 0.01221 0.01504 0.09721 12 O -0.03480 -0.13147 -0.04551 13 O 0.07151 -0.26893 -0.06394 14 O -0.00024 -0.00567 -0.37061 15 O 0.00270 0.01968 0.48639 16 O -0.45411 0.00532 -0.66399 17 O 0.45069 0.00637 -0.66317 18 O 0.04432 -0.00483 -0.04167 19 O -0.02214 -0.01654 0.76802 20 O -0.02749 -0.02933 -0.03124 21 O 0.03777 -0.03442 -0.02495 22 O -0.15039 -0.26778 0.12501 23 O -0.28931 0.45954 0.18849 24 O -0.16954 0.08844 0.03995 25 O 0.00948 -0.12323 0.01433 26 O -0.19534 0.51684 0.02294 27 O -0.21300 -0.17111 0.07390 28 O -0.00542 -0.00637 -0.34790 29 O -0.01186 -0.01524 0.43171 30 O -0.44861 0.00139 -0.66599 31 O 0.45452 -0.00091 -0.66596 32 O 0.06165 0.06913 -0.01820 33 O -0.00346 -0.00321 0.64044 34 O 0.01073 -0.03861 -0.03941 35 O -0.02037 -0.03137 -0.04491 36 O 0.07069 0.03604 -0.11991 37 O -0.05354 -0.09369 0.28216 38 O 0.10879 0.01405 -0.01144 39 O 0.01232 -0.04326 -0.12690 40 O -0.04052 -0.15188 0.04887 41 O -0.24421 0.31138 0.08706 42 O 0.07967 0.15830 -0.14738 43 O -0.00294 0.00282 1.43263 44 O 0.00554 0.01729 1.41632 45 O -0.00025 -0.00124 1.41221 46 Ru -0.00101 -0.00119 1.62551 47 Ru -0.01188 0.01407 -2.40731 48 Ru -0.02030 0.04158 -0.43688 49 Ru -0.00746 0.03596 -0.14606 50 Ru -0.00322 -0.10446 0.04248 51 Ru 0.03984 0.02236 0.14922 52 Ru 0.08830 -0.00127 0.22337 53 Ru 0.01158 -0.15912 -0.17903 54 Ru -0.00315 0.00314 1.65573 55 Ru 0.00718 -0.01459 -2.35711 56 Ru -0.00384 -0.12655 0.13238 57 Ru 0.00386 -0.00450 -0.15631 58 Ru 0.01644 -0.11591 -0.02458 59 Ru -0.04555 0.07555 -0.05085 60 Ru 0.25780 0.01767 0.04526 61 Ru 0.00106 -0.00552 1.64193 62 Ru 0.00137 0.00296 -2.38582 63 Ru 0.01815 -0.01401 0.05479 64 Ru 0.02759 -0.04723 -0.21413 65 Ru -0.03433 0.03049 -0.18683 66 Ru 0.04251 0.02408 0.23138 67 Ru -0.15935 0.02515 -0.10699 68 O -0.25886 0.98835 -1.05988 69 O 0.11482 -0.11627 0.09115 70 O 0.16448 0.07068 -0.23432 71 Ti -0.08710 -0.33059 0.09186 72 Ti 0.65544 -0.22965 0.24080 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.196419 -0.008643 20.119939 ( 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 0.062691 -0.055390 23.416163 ( 0.0000, 0.0000, 0.0000) 9 O 3.176320 -0.054540 22.762801 ( 0.0000, 0.0000, 0.0000) 10 O 1.242827 1.566410 21.457251 ( 0.0000, 0.0000, 0.0000) 11 O 5.179811 1.546038 21.472311 ( 0.0000, 0.0000, 0.0000) 12 O -0.012446 -0.085476 25.741701 ( 0.0000, 0.0000, 0.0000) 13 O 4.391042 1.594414 24.661266 ( 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 3.214054 3.069676 20.169446 ( 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 0.108818 3.143376 23.497200 ( 0.0000, 0.0000, 0.0000) 23 O 3.256780 3.045961 22.645378 ( 0.0000, 0.0000, 0.0000) 24 O 1.283238 4.643158 21.418146 ( 0.0000, 0.0000, 0.0000) 25 O 5.173035 4.672676 21.452660 ( 0.0000, 0.0000, 0.0000) 26 O -0.150984 2.910975 26.103134 ( 0.0000, 0.0000, 0.0000) 27 O 4.461102 4.684043 24.690726 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202527 6.192785 20.159248 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.123557 6.255205 23.408204 ( 0.0000, 0.0000, 0.0000) 37 O 3.198961 6.210405 22.644056 ( 0.0000, 0.0000, 0.0000) 38 O 1.259223 7.773711 21.392430 ( 0.0000, 0.0000, 0.0000) 39 O 5.161096 7.767545 21.444794 ( 0.0000, 0.0000, 0.0000) 40 O 0.051086 6.126123 25.976406 ( 0.0000, 0.0000, 0.0000) 41 O 4.496677 7.601150 24.682850 ( 0.0000, 0.0000, 0.0000) 42 O 2.026780 7.593397 24.859966 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013518 -0.004710 21.469921 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.207812 1.477464 21.424223 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183611 -0.064448 24.836102 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020805 1.522672 24.765120 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.023731 3.118614 21.485933 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220558 4.624591 21.376111 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.152206 3.082537 24.535180 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.027194 6.222408 21.474560 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.205975 7.792565 21.371800 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.090878 7.651292 24.760924 ( 0.0000, 0.0000, 0.0000) 68 O 2.094777 4.232407 25.531559 ( 0.0000, 0.0000, 0.0000) 69 O 3.331449 -0.043618 26.534708 ( 0.0000, 0.0000, 0.0000) 70 O 1.951852 1.480823 24.735877 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.338647 6.211039 24.476444 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.032986 4.474225 25.130456 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:14:09 -2.37 +inf -527.848738 3 1 iter: 2 10:15:04 -3.20 -3.03 -527.882641 3 1 iter: 3 10:15:58 -3.67 -2.75 -527.973656 3 1 iter: 4 10:16:52 -3.96 -2.56 -527.841132 3 1 iter: 5 10:17:47 -4.48 -3.16 -527.845361 3 1 iter: 6 10:18:41 -4.53 -3.24 -527.839658 2 1 iter: 7 10:19:35 -4.61 -3.41 -527.836885 2 1 iter: 8 10:20:29 -5.00 -3.72 -527.837641 3 1 iter: 9 10:21:23 -4.99 -3.63 -527.836966 2 1 iter: 10 10:22:17 -5.15 -3.46 -527.835521 3 1 iter: 11 10:23:11 -5.40 -3.66 -527.836261 3 1 iter: 12 10:24:05 -5.82 -4.12 -527.835780 2 1 iter: 13 10:24:59 -6.35 -4.02 -527.835878 2 1 iter: 14 10:25:54 -6.38 -3.99 -527.836548 2 1 iter: 15 10:26:48 -6.67 -4.11 -527.836274 2 1 iter: 16 10:27:42 -6.54 -4.41 -527.836057 2 1 iter: 17 10:28:37 -6.40 -4.42 -527.836736 2 1 iter: 18 10:29:31 -6.58 -4.17 -527.836446 2 1 iter: 19 10:30:25 -6.86 -4.48 -527.836423 2 1 iter: 20 10:31:19 -7.07 -4.42 -527.836280 2 1 iter: 21 10:32:13 -7.50 -4.59 -527.836399 2 1 Converged after 21 iterations. Dipole moment: (-69.039693, -23.411047, -0.245652) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +408.636726 Potential: -571.290112 External: +0.000000 XC: -388.262734 Entropy (-ST): -1.629549 Local: +23.894496 -------------------------- Free energy: -528.651173 Extrapolated: -527.836399 Dipole-layer corrected work functions: 5.682411, 6.427697 eV Fermi level: -6.05505 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.17244 0.50923 0 334 -6.11565 0.43135 0 335 -6.05246 0.32901 0 336 -5.99109 0.23021 1 333 -6.12856 0.45062 1 334 -6.06509 0.35005 1 335 -6.03404 0.29844 1 336 -6.01623 0.26943 Gap: 0.010 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00167 0.01293 -0.31394 1 O 0.00791 -0.01355 0.48255 2 O -0.45248 -0.00529 -0.65973 3 O 0.45484 -0.00364 -0.66165 4 O 0.09748 -0.04933 0.24544 5 O -0.01038 0.05789 0.60214 6 O 0.02608 0.00461 -0.07593 7 O -0.01840 0.01084 -0.06797 8 O -0.09977 -0.01839 -0.00204 9 O 0.06466 -0.00802 0.18869 10 O 0.04046 -0.23541 -0.07878 11 O 0.01319 0.01407 0.09460 12 O -0.03279 -0.13241 -0.03413 13 O 0.09746 -0.28869 -0.06982 14 O -0.00008 -0.00641 -0.37076 15 O 0.00211 0.01991 0.48475 16 O -0.45390 0.00526 -0.66300 17 O 0.45064 0.00640 -0.66222 18 O 0.04200 -0.00261 -0.04245 19 O -0.02077 -0.01747 0.77243 20 O -0.02698 -0.02943 -0.03129 21 O 0.03782 -0.03480 -0.02391 22 O -0.16034 -0.27272 0.13915 23 O -0.28730 0.46413 0.19909 24 O -0.16854 0.08968 0.04183 25 O 0.01186 -0.12415 0.02036 26 O -0.19754 0.50449 0.03281 27 O -0.20536 -0.17544 0.08922 28 O -0.00492 -0.00633 -0.34815 29 O -0.01146 -0.01506 0.43095 30 O -0.44876 0.00142 -0.66508 31 O 0.45460 -0.00077 -0.66504 32 O 0.06002 0.07049 -0.01869 33 O -0.00291 -0.00560 0.64292 34 O 0.01055 -0.03892 -0.03892 35 O -0.02011 -0.03165 -0.04416 36 O 0.07402 0.03867 -0.11765 37 O -0.05811 -0.09717 0.29572 38 O 0.11015 0.01617 -0.01089 39 O 0.01092 -0.04312 -0.12418 40 O -0.05692 -0.14949 0.06417 41 O -0.25688 0.29277 0.10680 42 O 0.06164 0.16966 -0.14883 43 O -0.00280 0.00259 1.43462 44 O 0.00533 0.01775 1.41827 45 O -0.00043 -0.00074 1.41474 46 Ru -0.00093 -0.00109 1.62641 47 Ru -0.01132 0.01392 -2.40318 48 Ru -0.02048 0.03837 -0.42948 49 Ru -0.00889 0.03727 -0.14320 50 Ru 0.00017 -0.10646 0.03916 51 Ru 0.03714 0.01880 0.15729 52 Ru 0.09785 0.02057 0.22444 53 Ru 0.00917 -0.16410 -0.18892 54 Ru -0.00322 0.00269 1.65684 55 Ru 0.00743 -0.01545 -2.35339 56 Ru -0.00231 -0.12643 0.13258 57 Ru 0.00361 -0.00502 -0.15350 58 Ru 0.01376 -0.11646 -0.02684 59 Ru -0.03949 0.06568 -0.05196 60 Ru 0.20314 0.00244 0.06357 61 Ru 0.00102 -0.00534 1.64286 62 Ru 0.00128 0.00338 -2.38189 63 Ru 0.01703 -0.01438 0.05667 64 Ru 0.02630 -0.04614 -0.21205 65 Ru -0.03906 0.02928 -0.19331 66 Ru 0.03443 0.03554 0.22483 67 Ru -0.18221 0.02915 -0.11690 68 O -0.23787 1.03583 -1.12531 69 O 0.10833 -0.10698 0.08228 70 O 0.17597 0.06221 -0.22208 71 Ti -0.12736 -0.38761 0.07056 72 Ti 0.66514 -0.23196 0.23828 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.196897 -0.009327 20.120518 ( 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 0.062264 -0.055895 23.416297 ( 0.0000, 0.0000, 0.0000) 9 O 3.176450 -0.054524 22.762848 ( 0.0000, 0.0000, 0.0000) 10 O 1.243236 1.565728 21.457647 ( 0.0000, 0.0000, 0.0000) 11 O 5.179956 1.545779 21.472489 ( 0.0000, 0.0000, 0.0000) 12 O -0.011859 -0.087102 25.741974 ( 0.0000, 0.0000, 0.0000) 13 O 4.390381 1.593401 24.661596 ( 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 3.214557 3.069331 20.168956 ( 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 0.107392 3.140482 23.496712 ( 0.0000, 0.0000, 0.0000) 23 O 3.255485 3.045195 22.644420 ( 0.0000, 0.0000, 0.0000) 24 O 1.283217 4.642685 21.418521 ( 0.0000, 0.0000, 0.0000) 25 O 5.173584 4.672169 21.453868 ( 0.0000, 0.0000, 0.0000) 26 O -0.153704 2.906740 26.107289 ( 0.0000, 0.0000, 0.0000) 27 O 4.463115 4.681954 24.690271 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202813 6.192560 20.159398 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.123961 6.257945 23.406355 ( 0.0000, 0.0000, 0.0000) 37 O 3.198434 6.208575 22.644856 ( 0.0000, 0.0000, 0.0000) 38 O 1.259811 7.773659 21.392197 ( 0.0000, 0.0000, 0.0000) 39 O 5.161211 7.767297 21.444671 ( 0.0000, 0.0000, 0.0000) 40 O 0.049644 6.127832 25.976298 ( 0.0000, 0.0000, 0.0000) 41 O 4.494117 7.598235 24.682650 ( 0.0000, 0.0000, 0.0000) 42 O 2.026947 7.594000 24.859584 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013608 -0.005049 21.470210 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208195 1.476998 21.424107 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183741 -0.066971 24.837486 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020553 1.522026 24.765879 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.024013 3.118070 21.487061 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220758 4.624741 21.376113 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.156703 3.084527 24.530933 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.027675 6.222485 21.475163 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.206494 7.791304 21.372874 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.089762 7.650190 24.761102 ( 0.0000, 0.0000, 0.0000) 68 O 2.079256 4.257343 25.504406 ( 0.0000, 0.0000, 0.0000) 69 O 3.331910 -0.044533 26.535757 ( 0.0000, 0.0000, 0.0000) 70 O 1.952286 1.483381 24.736191 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.333132 6.201630 24.479125 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.020918 4.470787 25.134049 ( 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 10:34:17 -2.37 +inf -528.243458 3 1 iter: 2 10:35:12 -1.88 -2.32 -559.539955 3 1 iter: 3 10:36:06 -2.19 -1.39 -528.224984 4 1 iter: 4 10:37:00 -2.86 -2.40 -527.952640 3 1 iter: 5 10:37:54 -3.37 -2.94 -527.933652 3 1 iter: 6 10:38:49 -3.77 -2.99 -527.919831 3 1 iter: 7 10:39:43 -4.16 -3.39 -527.914802 3 1 iter: 8 10:40:37 -4.49 -3.53 -527.922615 3 1 iter: 9 10:41:31 -4.55 -3.17 -527.912640 3 1 iter: 10 10:42:25 -4.98 -3.61 -527.913977 3 1 iter: 11 10:43:19 -5.09 -3.56 -527.911321 3 1 iter: 12 10:44:13 -5.21 -3.75 -527.912365 3 1 iter: 13 10:45:07 -5.38 -3.59 -527.911418 3 1 iter: 14 10:46:01 -5.82 -3.85 -527.911548 2 1 iter: 15 10:46:55 -6.01 -4.11 -527.911457 2 1 iter: 16 10:47:49 -6.17 -4.03 -527.912831 2 1 iter: 17 10:48:43 -6.40 -3.87 -527.911559 2 1 iter: 18 10:49:37 -6.72 -4.25 -527.911882 2 1 iter: 19 10:50:31 -6.87 -4.24 -527.911841 2 1 iter: 20 10:51:25 -6.67 -4.46 -527.911973 2 1 iter: 21 10:52:19 -6.78 -4.56 -527.912003 2 1 iter: 22 10:53:13 -6.88 -4.62 -527.912151 2 1 iter: 23 10:54:07 -6.88 -4.35 -527.911516 2 1 iter: 24 10:55:01 -6.90 -4.10 -527.911988 2 1 iter: 25 10:55:55 -7.30 -4.73 -527.911965 2 1 iter: 26 10:56:49 -7.80 -4.77 -527.911959 2 1 Converged after 26 iterations. Dipole moment: (-69.292953, -22.929775, -0.243607) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +407.666055 Potential: -570.545279 External: +0.000000 XC: -388.128293 Entropy (-ST): -1.626632 Local: +23.908875 -------------------------- Free energy: -528.725275 Extrapolated: -527.911959 Dipole-layer corrected work functions: 5.682978, 6.422062 eV Fermi level: -6.05252 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.17141 0.51103 0 334 -6.11171 0.42920 0 335 -6.05134 0.33136 0 336 -5.98958 0.23177 1 333 -6.12909 0.45506 1 334 -6.06221 0.34948 1 335 -6.03177 0.29887 1 336 -6.01293 0.26820 Gap: 0.010 eV Transition (v -> c): (s=0, k=1, n=334, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00193 0.01246 -0.31350 1 O 0.00784 -0.01313 0.48401 2 O -0.45269 -0.00515 -0.66136 3 O 0.45479 -0.00359 -0.66331 4 O 0.09813 -0.04966 0.24537 5 O -0.00956 0.05743 0.60134 6 O 0.02611 0.00357 -0.07684 7 O -0.01795 0.00986 -0.06724 8 O -0.10022 -0.02196 0.00128 9 O 0.06173 -0.00740 0.18685 10 O 0.03810 -0.23660 -0.08030 11 O 0.01352 0.01339 0.09201 12 O -0.03176 -0.12896 -0.02110 13 O 0.12815 -0.30981 -0.07576 14 O -0.00001 -0.00702 -0.37077 15 O 0.00145 0.02010 0.48411 16 O -0.45373 0.00517 -0.66462 17 O 0.45067 0.00640 -0.66387 18 O 0.03892 0.00059 -0.04069 19 O -0.01959 -0.01838 0.77813 20 O -0.02651 -0.02956 -0.03215 21 O 0.03776 -0.03516 -0.02389 22 O -0.16569 -0.26577 0.15661 23 O -0.28338 0.46600 0.19558 24 O -0.16650 0.09117 0.04219 25 O 0.01325 -0.12378 0.02401 26 O -0.16810 0.52569 0.00912 27 O -0.18650 -0.17317 0.11268 28 O -0.00440 -0.00651 -0.34819 29 O -0.01106 -0.01497 0.43111 30 O -0.44894 0.00141 -0.66672 31 O 0.45471 -0.00066 -0.66666 32 O 0.05774 0.07139 -0.02108 33 O -0.00282 -0.00815 0.64553 34 O 0.01048 -0.03907 -0.03939 35 O -0.01997 -0.03188 -0.04449 36 O 0.07519 0.02891 -0.10432 37 O -0.06228 -0.09594 0.30814 38 O 0.11064 0.01905 -0.01010 39 O 0.00830 -0.04262 -0.12112 40 O -0.06816 -0.15627 0.07955 41 O -0.27429 0.26070 0.12654 42 O 0.04759 0.17449 -0.14906 43 O -0.00269 0.00244 1.43297 44 O 0.00506 0.01813 1.41664 45 O -0.00057 -0.00033 1.41361 46 Ru -0.00085 -0.00091 1.62540 47 Ru -0.01058 0.01410 -2.40539 48 Ru -0.02034 0.03553 -0.42280 49 Ru -0.01014 0.03851 -0.14162 50 Ru 0.00366 -0.10775 0.03444 51 Ru 0.03474 0.01788 0.16163 52 Ru 0.10917 0.03495 0.21700 53 Ru 0.00365 -0.16844 -0.19737 54 Ru -0.00324 0.00235 1.65596 55 Ru 0.00760 -0.01634 -2.35603 56 Ru -0.00060 -0.12621 0.13197 57 Ru 0.00351 -0.00536 -0.15220 58 Ru 0.01113 -0.11823 -0.03108 59 Ru -0.03194 0.05732 -0.05418 60 Ru 0.14974 -0.01208 0.06679 61 Ru 0.00094 -0.00535 1.64174 62 Ru 0.00116 0.00351 -2.38423 63 Ru 0.01599 -0.01496 0.05665 64 Ru 0.02504 -0.04486 -0.21137 65 Ru -0.04258 0.02869 -0.20128 66 Ru 0.02857 0.04220 0.21836 67 Ru -0.20811 0.03074 -0.12640 68 O -0.12023 0.98537 -1.13749 69 O 0.10127 -0.09589 0.08159 70 O 0.18862 0.05075 -0.21081 71 Ti -0.14583 -0.40112 0.03142 72 Ti 0.60874 -0.22996 0.22963 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.197327 -0.009948 20.121204 ( 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 0.061711 -0.056477 23.416297 ( 0.0000, 0.0000, 0.0000) 9 O 3.176996 -0.054213 22.762950 ( 0.0000, 0.0000, 0.0000) 10 O 1.243634 1.564875 21.458129 ( 0.0000, 0.0000, 0.0000) 11 O 5.180069 1.545394 21.472760 ( 0.0000, 0.0000, 0.0000) 12 O -0.011088 -0.088844 25.742083 ( 0.0000, 0.0000, 0.0000) 13 O 4.389420 1.592277 24.661929 ( 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 3.215185 3.068937 20.168566 ( 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 0.105840 3.137174 23.495878 ( 0.0000, 0.0000, 0.0000) 23 O 3.253585 3.044871 22.643796 ( 0.0000, 0.0000, 0.0000) 24 O 1.283133 4.642334 21.418911 ( 0.0000, 0.0000, 0.0000) 25 O 5.174153 4.671738 21.455223 ( 0.0000, 0.0000, 0.0000) 26 O -0.156629 2.902977 26.111459 ( 0.0000, 0.0000, 0.0000) 27 O 4.464220 4.679847 24.690370 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203175 6.192406 20.159516 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.124246 6.260719 23.404263 ( 0.0000, 0.0000, 0.0000) 37 O 3.197847 6.206566 22.645386 ( 0.0000, 0.0000, 0.0000) 38 O 1.260329 7.773488 21.391980 ( 0.0000, 0.0000, 0.0000) 39 O 5.161235 7.766995 21.444426 ( 0.0000, 0.0000, 0.0000) 40 O 0.048265 6.129500 25.976584 ( 0.0000, 0.0000, 0.0000) 41 O 4.491875 7.595228 24.682453 ( 0.0000, 0.0000, 0.0000) 42 O 2.027612 7.594623 24.858747 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013487 -0.005486 21.470487 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208588 1.476693 21.424086 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184017 -0.070298 24.839106 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020424 1.521504 24.766753 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.024336 3.117418 21.488276 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220845 4.625129 21.376226 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.161956 3.086218 24.526774 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.028175 6.222575 21.475832 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.207071 7.789935 21.374140 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.089031 7.648985 24.761230 ( 0.0000, 0.0000, 0.0000) 68 O 2.064948 4.282701 25.476979 ( 0.0000, 0.0000, 0.0000) 69 O 3.332174 -0.045419 26.537331 ( 0.0000, 0.0000, 0.0000) 70 O 1.952645 1.486511 24.736484 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.327226 6.192024 24.481740 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.009605 4.467692 25.136852 ( 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 10:58:54 -2.36 +inf -528.060408 3 1 iter: 2 10:59:48 -2.49 -2.65 -535.141408 3 1 iter: 3 11:00:43 -2.72 -1.69 -528.004582 3 1 iter: 4 11:01:37 -3.66 -3.03 -528.000007 3 1 iter: 5 11:02:31 -3.98 -3.14 -527.992432 3 1 iter: 6 11:03:28 -4.32 -3.36 -527.989310 3 1 iter: 7 11:04:24 -4.82 -3.38 -527.989891 3 1 iter: 8 11:05:18 -4.63 -3.58 -527.987680 3 1 iter: 9 11:06:12 -4.77 -3.66 -527.986927 2 1 iter: 10 11:07:07 -5.12 -3.43 -527.990482 3 1 iter: 11 11:08:01 -5.16 -3.37 -527.986329 2 1 iter: 12 11:08:55 -5.13 -3.97 -527.986374 2 1 iter: 13 11:09:49 -5.63 -3.84 -527.985857 2 1 iter: 14 11:10:43 -6.32 -3.91 -527.986136 2 1 iter: 15 11:11:37 -6.46 -4.00 -527.986238 2 1 iter: 16 11:12:31 -6.49 -4.26 -527.986403 2 1 iter: 17 11:13:25 -6.76 -4.44 -527.986410 2 1 iter: 18 11:14:19 -6.62 -4.56 -527.986253 2 1 iter: 19 11:15:13 -6.65 -4.17 -527.986599 2 1 iter: 20 11:16:07 -7.32 -4.32 -527.986592 2 1 iter: 21 11:17:01 -7.67 -4.50 -527.986483 2 1 Converged after 21 iterations. Dipole moment: (-69.516277, -22.412216, -0.241684) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +406.865358 Potential: -569.932679 External: +0.000000 XC: -388.016161 Entropy (-ST): -1.623456 Local: +23.908727 -------------------------- Free energy: -528.798211 Extrapolated: -527.986483 Dipole-layer corrected work functions: 5.682565, 6.415814 eV Fermi level: -6.04919 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16956 0.51279 0 334 -6.10694 0.42700 0 335 -6.04953 0.33390 0 336 -5.98701 0.23292 1 333 -6.12868 0.45925 1 334 -6.05888 0.34947 1 335 -6.02868 0.29927 1 336 -6.00856 0.26653 No gap Forces in eV/Ang: 0 O 0.00220 0.01169 -0.31432 1 O 0.00777 -0.01318 0.48510 2 O -0.45269 -0.00526 -0.66043 3 O 0.45451 -0.00381 -0.66240 4 O 0.10026 -0.05020 0.24902 5 O -0.00928 0.05659 0.60001 6 O 0.02580 0.00235 -0.07778 7 O -0.01718 0.00895 -0.06631 8 O -0.10015 -0.02504 0.00422 9 O 0.05662 -0.00774 0.18353 10 O 0.03614 -0.23894 -0.08081 11 O 0.01434 0.01440 0.08860 12 O -0.02807 -0.12427 -0.00578 13 O 0.17132 -0.33386 -0.08415 14 O 0.00008 -0.00758 -0.37157 15 O 0.00063 0.02035 0.48286 16 O -0.45330 0.00537 -0.66364 17 O 0.45047 0.00669 -0.66296 18 O 0.03470 0.00434 -0.04196 19 O -0.01818 -0.01959 0.78231 20 O -0.02624 -0.02956 -0.03302 21 O 0.03791 -0.03550 -0.02362 22 O -0.17099 -0.25707 0.17523 23 O -0.27774 0.46257 0.19096 24 O -0.16467 0.09086 0.04407 25 O 0.01682 -0.12676 0.03135 26 O -0.11585 0.56655 -0.02982 27 O -0.16013 -0.17409 0.12899 28 O -0.00392 -0.00647 -0.34951 29 O -0.01056 -0.01439 0.43098 30 O -0.44890 0.00136 -0.66575 31 O 0.45456 -0.00058 -0.66567 32 O 0.05491 0.07196 -0.02118 33 O -0.00253 -0.01080 0.64683 34 O 0.01009 -0.03905 -0.03964 35 O -0.01942 -0.03207 -0.04448 36 O 0.07675 0.02418 -0.09515 37 O -0.06506 -0.09702 0.32373 38 O 0.11364 0.02187 -0.00981 39 O 0.00694 -0.04299 -0.11760 40 O -0.09075 -0.15323 0.08580 41 O -0.30113 0.22514 0.14470 42 O 0.02789 0.18578 -0.15031 43 O -0.00264 0.00177 1.43451 44 O 0.00477 0.01858 1.41833 45 O -0.00072 0.00050 1.41567 46 Ru -0.00078 -0.00125 1.62704 47 Ru -0.00964 0.01362 -2.40222 48 Ru -0.02041 0.03259 -0.41332 49 Ru -0.01131 0.03985 -0.13952 50 Ru 0.01118 -0.10849 0.02902 51 Ru 0.03100 0.01403 0.16805 52 Ru 0.12104 0.07289 0.20969 53 Ru 0.00125 -0.17684 -0.21170 54 Ru -0.00326 0.00208 1.65762 55 Ru 0.00774 -0.01658 -2.35361 56 Ru 0.00162 -0.12637 0.13321 57 Ru 0.00322 -0.00563 -0.15029 58 Ru 0.00711 -0.11886 -0.04046 59 Ru -0.02256 0.04098 -0.06250 60 Ru 0.05303 -0.03043 0.09756 61 Ru 0.00087 -0.00492 1.64332 62 Ru 0.00106 0.00363 -2.38212 63 Ru 0.01490 -0.01497 0.05749 64 Ru 0.02379 -0.04379 -0.21045 65 Ru -0.04822 0.02661 -0.21571 66 Ru 0.01950 0.05734 0.20538 67 Ru -0.24281 0.03827 -0.13667 68 O -0.05237 1.01713 -1.20106 69 O 0.09296 -0.08543 0.07119 70 O 0.19979 0.03790 -0.19533 71 Ti -0.15042 -0.37583 -0.01443 72 Ti 0.53254 -0.22476 0.22357 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.197780 -0.010588 20.121962 ( 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 0.061354 -0.057210 23.416309 ( 0.0000, 0.0000, 0.0000) 9 O 3.177363 -0.054220 22.763119 ( 0.0000, 0.0000, 0.0000) 10 O 1.243999 1.564055 21.458693 ( 0.0000, 0.0000, 0.0000) 11 O 5.180149 1.545129 21.473251 ( 0.0000, 0.0000, 0.0000) 12 O -0.010176 -0.090535 25.742198 ( 0.0000, 0.0000, 0.0000) 13 O 4.388704 1.591254 24.661976 ( 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 3.215738 3.068636 20.168278 ( 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 0.104612 3.134547 23.495201 ( 0.0000, 0.0000, 0.0000) 23 O 3.251747 3.044474 22.643350 ( 0.0000, 0.0000, 0.0000) 24 O 1.283064 4.641959 21.419074 ( 0.0000, 0.0000, 0.0000) 25 O 5.174667 4.671280 21.456559 ( 0.0000, 0.0000, 0.0000) 26 O -0.159066 2.899830 26.114833 ( 0.0000, 0.0000, 0.0000) 27 O 4.464059 4.678209 24.691153 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203486 6.192182 20.159671 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.124964 6.262606 23.402279 ( 0.0000, 0.0000, 0.0000) 37 O 3.197171 6.204714 22.646016 ( 0.0000, 0.0000, 0.0000) 38 O 1.260794 7.773284 21.391767 ( 0.0000, 0.0000, 0.0000) 39 O 5.161343 7.766577 21.444381 ( 0.0000, 0.0000, 0.0000) 40 O 0.047829 6.130434 25.976183 ( 0.0000, 0.0000, 0.0000) 41 O 4.490400 7.592786 24.682561 ( 0.0000, 0.0000, 0.0000) 42 O 2.028369 7.595291 24.858132 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013393 -0.005911 21.470784 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208871 1.476418 21.424161 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184572 -0.073405 24.840360 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020324 1.520946 24.767536 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.024626 3.116840 21.489327 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220924 4.625507 21.376550 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.166019 3.087093 24.523338 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.028658 6.222549 21.476357 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.207532 7.788568 21.375362 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.088740 7.647630 24.761342 ( 0.0000, 0.0000, 0.0000) 68 O 2.050459 4.308784 25.450338 ( 0.0000, 0.0000, 0.0000) 69 O 3.332452 -0.046753 26.538385 ( 0.0000, 0.0000, 0.0000) 70 O 1.952927 1.489000 24.736977 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.322193 6.184070 24.484409 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000717 4.464756 25.138247 ( 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 11:19:05 -2.43 +inf -528.175809 3 1 iter: 2 11:19:59 -2.33 -2.54 -539.583156 3 1 iter: 3 11:20:53 -2.57 -1.59 -528.098342 4 1 iter: 4 11:21:47 -3.40 -2.79 -528.075114 3 1 iter: 5 11:22:42 -3.91 -3.10 -528.062697 3 1 iter: 6 11:23:36 -4.12 -3.25 -528.058377 3 1 iter: 7 11:24:30 -4.75 -3.36 -528.058667 2 1 iter: 8 11:25:24 -4.59 -3.44 -528.055780 3 1 iter: 9 11:26:18 -4.83 -3.69 -528.054703 2 1 iter: 10 11:27:12 -4.96 -3.66 -528.057022 3 1 iter: 11 11:28:07 -5.12 -3.61 -528.054052 3 1 iter: 12 11:29:01 -5.36 -3.71 -528.054163 3 1 iter: 13 11:29:55 -5.93 -3.84 -528.054167 2 1 iter: 14 11:30:49 -6.24 -4.04 -528.054299 2 1 iter: 15 11:31:43 -6.44 -4.27 -528.054228 2 1 iter: 16 11:32:37 -6.46 -4.05 -528.054727 2 1 iter: 17 11:33:31 -6.86 -4.33 -528.054359 2 1 iter: 18 11:34:25 -6.98 -4.33 -528.054581 2 1 iter: 19 11:35:19 -6.85 -4.53 -528.054490 2 1 iter: 20 11:36:13 -6.79 -4.68 -528.054671 2 1 iter: 21 11:37:07 -7.21 -4.42 -528.054541 2 1 iter: 22 11:38:01 -7.67 -4.90 -528.054547 2 1 Converged after 22 iterations. Dipole moment: (-69.753735, -21.829962, -0.239587) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +406.229985 Potential: -569.450611 External: +0.000000 XC: -387.936788 Entropy (-ST): -1.620778 Local: +23.913256 -------------------------- Free energy: -528.864936 Extrapolated: -528.054547 Dipole-layer corrected work functions: 5.682964, 6.409851 eV Fermi level: -6.04641 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16791 0.51412 0 334 -6.10258 0.42457 0 335 -6.04869 0.33714 0 336 -5.98459 0.23346 1 333 -6.12828 0.46265 1 334 -6.05593 0.34919 1 335 -6.02605 0.29952 1 336 -6.00473 0.26485 No gap Forces in eV/Ang: 0 O 0.00242 0.01128 -0.31466 1 O 0.00754 -0.01270 0.48625 2 O -0.45350 -0.00508 -0.66076 3 O 0.45502 -0.00375 -0.66276 4 O 0.10106 -0.05183 0.25020 5 O -0.00910 0.05615 0.59944 6 O 0.02538 0.00120 -0.07917 7 O -0.01634 0.00813 -0.06594 8 O -0.09903 -0.02725 0.01171 9 O 0.05153 -0.00760 0.18149 10 O 0.03389 -0.24000 -0.08234 11 O 0.01535 0.01423 0.08312 12 O -0.02697 -0.11501 0.00832 13 O 0.21547 -0.35928 -0.08644 14 O 0.00013 -0.00800 -0.37235 15 O -0.00017 0.02060 0.48211 16 O -0.45365 0.00534 -0.66398 17 O 0.45106 0.00671 -0.66332 18 O 0.03012 0.00944 -0.03965 19 O -0.01720 -0.02078 0.78812 20 O -0.02603 -0.02970 -0.03433 21 O 0.03797 -0.03598 -0.02397 22 O -0.17138 -0.24330 0.19367 23 O -0.27201 0.45994 0.17573 24 O -0.16243 0.09097 0.04526 25 O 0.01868 -0.12813 0.03494 26 O -0.05521 0.60927 -0.07151 27 O -0.11341 -0.17261 0.14551 28 O -0.00347 -0.00685 -0.35027 29 O -0.01004 -0.01429 0.43101 30 O -0.44965 0.00127 -0.66611 31 O 0.45519 -0.00054 -0.66601 32 O 0.05182 0.07358 -0.02445 33 O -0.00265 -0.01348 0.64871 34 O 0.00978 -0.03892 -0.04029 35 O -0.01891 -0.03230 -0.04494 36 O 0.07120 0.01321 -0.07407 37 O -0.06639 -0.08953 0.33868 38 O 0.11554 0.02512 -0.00849 39 O 0.00377 -0.04228 -0.11472 40 O -0.10980 -0.14939 0.09428 41 O -0.32441 0.19150 0.15857 42 O 0.00841 0.18533 -0.15037 43 O -0.00259 0.00174 1.43185 44 O 0.00441 0.01899 1.41579 45 O -0.00083 0.00072 1.41365 46 Ru -0.00073 -0.00105 1.62778 47 Ru -0.00860 0.01374 -2.40429 48 Ru -0.02011 0.02995 -0.40575 49 Ru -0.01223 0.04108 -0.13894 50 Ru 0.01721 -0.10885 0.02402 51 Ru 0.02964 0.01635 0.17227 52 Ru 0.13348 0.10230 0.20476 53 Ru -0.00379 -0.18751 -0.22057 54 Ru -0.00323 0.00189 1.65850 55 Ru 0.00784 -0.01728 -2.35650 56 Ru 0.00362 -0.12601 0.13314 57 Ru 0.00307 -0.00588 -0.14995 58 Ru 0.00470 -0.12116 -0.04858 59 Ru -0.01381 0.02366 -0.07049 60 Ru -0.04876 -0.02230 0.12833 61 Ru 0.00081 -0.00508 1.64392 62 Ru 0.00095 0.00363 -2.38445 63 Ru 0.01371 -0.01608 0.05668 64 Ru 0.02264 -0.04243 -0.21067 65 Ru -0.05157 0.02422 -0.22851 66 Ru 0.01339 0.06700 0.19632 67 Ru -0.27140 0.04437 -0.14296 68 O 0.11942 0.93016 -1.19593 69 O 0.08670 -0.06988 0.06815 70 O 0.21878 0.02657 -0.18234 71 Ti -0.13980 -0.33814 -0.05935 72 Ti 0.43951 -0.21839 0.23254 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.198242 -0.011138 20.122926 ( 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 0.060900 -0.058018 23.416223 ( 0.0000, 0.0000, 0.0000) 9 O 3.178170 -0.053915 22.763371 ( 0.0000, 0.0000, 0.0000) 10 O 1.244385 1.563012 21.459370 ( 0.0000, 0.0000, 0.0000) 11 O 5.180163 1.544714 21.473824 ( 0.0000, 0.0000, 0.0000) 12 O -0.008874 -0.092263 25.742172 ( 0.0000, 0.0000, 0.0000) 13 O 4.387982 1.589982 24.662243 ( 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 3.216370 3.068311 20.168128 ( 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 0.103103 3.131432 23.494057 ( 0.0000, 0.0000, 0.0000) 23 O 3.249142 3.044669 22.643193 ( 0.0000, 0.0000, 0.0000) 24 O 1.282883 4.641675 21.419247 ( 0.0000, 0.0000, 0.0000) 25 O 5.175182 4.670787 21.458026 ( 0.0000, 0.0000, 0.0000) 26 O -0.161296 2.897525 26.117854 ( 0.0000, 0.0000, 0.0000) 27 O 4.463289 4.676549 24.692613 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203856 6.192082 20.159797 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.125320 6.264466 23.400085 ( 0.0000, 0.0000, 0.0000) 37 O 3.196453 6.202658 22.646431 ( 0.0000, 0.0000, 0.0000) 38 O 1.261209 7.772928 21.391615 ( 0.0000, 0.0000, 0.0000) 39 O 5.161351 7.766086 21.444166 ( 0.0000, 0.0000, 0.0000) 40 O 0.047591 6.131431 25.975804 ( 0.0000, 0.0000, 0.0000) 41 O 4.489315 7.590266 24.682522 ( 0.0000, 0.0000, 0.0000) 42 O 2.029536 7.595899 24.856974 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013156 -0.006441 21.471025 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209173 1.476394 21.424438 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185370 -0.077007 24.842072 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020316 1.520414 24.768406 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.024926 3.116066 21.490396 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220883 4.625974 21.376911 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.170120 3.087941 24.520296 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.029119 6.222463 21.476785 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.208050 7.787152 21.376833 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.088837 7.646192 24.761321 ( 0.0000, 0.0000, 0.0000) 68 O 2.037508 4.335164 25.423202 ( 0.0000, 0.0000, 0.0000) 69 O 3.332638 -0.048229 26.540109 ( 0.0000, 0.0000, 0.0000) 70 O 1.953306 1.492095 24.737458 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.317190 6.176589 24.486879 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.006988 4.462208 25.139094 ( 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 11:40:05 -2.44 +inf -528.130333 3 1 iter: 2 11:40:59 -3.16 -3.05 -528.586416 4 1 iter: 3 11:41:53 -3.46 -2.29 -528.200817 3 1 iter: 4 11:42:47 -4.03 -2.62 -528.126024 3 1 iter: 5 11:43:42 -4.50 -3.29 -528.126594 3 1 iter: 6 11:44:36 -4.72 -3.32 -528.120231 3 1 iter: 7 11:45:30 -4.86 -3.62 -528.120054 2 1 iter: 8 11:46:24 -4.82 -3.62 -528.119857 3 1 iter: 9 11:47:18 -5.00 -3.71 -528.119715 2 1 iter: 10 11:48:13 -5.14 -3.69 -528.118684 3 1 iter: 11 11:49:07 -5.22 -3.61 -528.119924 3 1 iter: 12 11:50:01 -5.53 -3.90 -528.118705 2 1 iter: 13 11:50:55 -5.97 -4.01 -528.118900 2 1 iter: 14 11:51:49 -6.35 -3.93 -528.119011 2 1 iter: 15 11:52:43 -6.72 -4.27 -528.118968 2 1 iter: 16 11:53:37 -6.91 -4.11 -528.118951 2 1 iter: 17 11:54:31 -6.46 -4.32 -528.119533 2 1 iter: 18 11:55:25 -6.66 -4.35 -528.119268 2 1 iter: 19 11:56:19 -6.94 -4.34 -528.119120 2 1 iter: 20 11:57:13 -6.79 -4.47 -528.119396 2 1 iter: 21 11:58:07 -7.15 -4.40 -528.119320 2 1 iter: 22 11:59:01 -7.19 -4.71 -528.119297 2 1 iter: 23 11:59:55 -7.61 -4.71 -528.119286 2 1 Converged after 23 iterations. Dipole moment: (-69.976538, -21.225297, -0.236980) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +405.817498 Potential: -569.147188 External: +0.000000 XC: -387.888689 Entropy (-ST): -1.618339 Local: +23.908264 -------------------------- Free energy: -528.928455 Extrapolated: -528.119286 Dipole-layer corrected work functions: 5.682886, 6.401864 eV Fermi level: -6.04238 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16506 0.51551 0 334 -6.09704 0.42223 0 335 -6.04676 0.34065 0 336 -5.98071 0.23369 1 333 -6.12644 0.46573 1 334 -6.05195 0.34928 1 335 -6.02221 0.29984 1 336 -5.99959 0.26309 No gap Forces in eV/Ang: 0 O 0.00269 0.01063 -0.31536 1 O 0.00728 -0.01241 0.48722 2 O -0.45395 -0.00520 -0.66054 3 O 0.45516 -0.00398 -0.66257 4 O 0.10288 -0.05175 0.25372 5 O -0.00935 0.05530 0.59891 6 O 0.02481 0.00001 -0.08000 7 O -0.01536 0.00734 -0.06495 8 O -0.09826 -0.02964 0.01728 9 O 0.04519 -0.00931 0.17839 10 O 0.03256 -0.24246 -0.08295 11 O 0.01709 0.01583 0.07712 12 O -0.02636 -0.10780 0.02648 13 O 0.26120 -0.37849 -0.09201 14 O 0.00020 -0.00859 -0.37290 15 O -0.00103 0.02060 0.48075 16 O -0.45363 0.00545 -0.66376 17 O 0.45127 0.00686 -0.66319 18 O 0.02527 0.01360 -0.04217 19 O -0.01611 -0.02250 0.79225 20 O -0.02583 -0.02984 -0.03506 21 O 0.03804 -0.03645 -0.02366 22 O -0.17606 -0.23311 0.21650 23 O -0.26249 0.45197 0.16996 24 O -0.16002 0.08928 0.04557 25 O 0.02121 -0.13165 0.03878 26 O -0.00946 0.64819 -0.10656 27 O -0.06987 -0.17254 0.15478 28 O -0.00306 -0.00696 -0.35118 29 O -0.00950 -0.01364 0.43075 30 O -0.45002 0.00132 -0.66588 31 O 0.45540 -0.00035 -0.66578 32 O 0.04926 0.07338 -0.02475 33 O -0.00269 -0.01653 0.64911 34 O 0.00937 -0.03850 -0.04044 35 O -0.01819 -0.03233 -0.04476 36 O 0.06679 0.00534 -0.05506 37 O -0.06801 -0.08867 0.35296 38 O 0.11899 0.02790 -0.00798 39 O 0.00192 -0.04284 -0.11101 40 O -0.13514 -0.14143 0.10032 41 O -0.34688 0.17139 0.17573 42 O -0.01273 0.19219 -0.14928 43 O -0.00259 0.00145 1.43186 44 O 0.00411 0.01898 1.41619 45 O -0.00095 0.00153 1.41445 46 Ru -0.00068 -0.00110 1.62831 47 Ru -0.00746 0.01313 -2.40358 48 Ru -0.01968 0.02750 -0.39431 49 Ru -0.01315 0.04242 -0.13760 50 Ru 0.02562 -0.10903 0.01963 51 Ru 0.02695 0.01306 0.17767 52 Ru 0.14729 0.14892 0.19557 53 Ru -0.00546 -0.20023 -0.23947 54 Ru -0.00322 0.00139 1.65907 55 Ru 0.00790 -0.01767 -2.35624 56 Ru 0.00617 -0.12632 0.13578 57 Ru 0.00267 -0.00641 -0.14880 58 Ru 0.00069 -0.12166 -0.05844 59 Ru -0.00422 0.00514 -0.08080 60 Ru -0.15420 -0.02265 0.15293 61 Ru 0.00076 -0.00466 1.64433 62 Ru 0.00089 0.00403 -2.38454 63 Ru 0.01264 -0.01635 0.05751 64 Ru 0.02137 -0.04083 -0.21028 65 Ru -0.05713 0.02281 -0.24184 66 Ru 0.00528 0.08415 0.18005 67 Ru -0.30567 0.05742 -0.15176 68 O 0.28173 0.88916 -1.24825 69 O 0.08082 -0.05677 0.05789 70 O 0.23156 0.01403 -0.16385 71 Ti -0.14013 -0.31886 -0.09466 72 Ti 0.35740 -0.20198 0.25595 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.198688 -0.011578 20.124089 ( 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 0.060491 -0.058965 23.416056 ( 0.0000, 0.0000, 0.0000) 9 O 3.179310 -0.053491 22.763731 ( 0.0000, 0.0000, 0.0000) 10 O 1.244775 1.561796 21.460202 ( 0.0000, 0.0000, 0.0000) 11 O 5.180132 1.544211 21.474620 ( 0.0000, 0.0000, 0.0000) 12 O -0.007171 -0.093990 25.742048 ( 0.0000, 0.0000, 0.0000) 13 O 4.387192 1.588900 24.662885 ( 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 3.217060 3.067990 20.168138 ( 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 0.101468 3.128038 23.492503 ( 0.0000, 0.0000, 0.0000) 23 O 3.245951 3.045213 22.643519 ( 0.0000, 0.0000, 0.0000) 24 O 1.282649 4.641449 21.419279 ( 0.0000, 0.0000, 0.0000) 25 O 5.175653 4.670284 21.459601 ( 0.0000, 0.0000, 0.0000) 26 O -0.163650 2.895782 26.120365 ( 0.0000, 0.0000, 0.0000) 27 O 4.461521 4.675163 24.694711 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204282 6.192024 20.159943 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.125394 6.266053 23.397733 ( 0.0000, 0.0000, 0.0000) 37 O 3.195757 6.200554 22.646640 ( 0.0000, 0.0000, 0.0000) 38 O 1.261546 7.772394 21.391519 ( 0.0000, 0.0000, 0.0000) 39 O 5.161317 7.765470 21.443959 ( 0.0000, 0.0000, 0.0000) 40 O 0.047737 6.132359 25.975192 ( 0.0000, 0.0000, 0.0000) 41 O 4.488952 7.588223 24.682375 ( 0.0000, 0.0000, 0.0000) 42 O 2.031271 7.596595 24.855486 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012809 -0.007070 21.471292 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209446 1.476511 21.424900 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186584 -0.080846 24.843931 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020431 1.519860 24.769156 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025227 3.115195 21.491424 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220751 4.626540 21.377397 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.173743 3.088560 24.517424 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.029530 6.222297 21.477172 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.208561 7.785788 21.378375 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.089510 7.644840 24.761151 ( 0.0000, 0.0000, 0.0000) 68 O 2.025914 4.361868 25.395771 ( 0.0000, 0.0000, 0.0000) 69 O 3.332812 -0.050005 26.542061 ( 0.0000, 0.0000, 0.0000) 70 O 1.953577 1.495374 24.738052 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.312450 6.169851 24.489375 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.012988 4.460349 25.139348 ( 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 12:01:59 -2.45 +inf -528.192518 3 1 iter: 2 12:02:54 -3.10 -3.00 -528.986474 4 1 iter: 3 12:03:48 -3.35 -2.16 -528.249859 3 1 iter: 4 12:04:42 -3.98 -2.66 -528.186652 3 1 iter: 5 12:05:37 -4.55 -3.24 -528.186065 3 1 iter: 6 12:06:31 -4.77 -3.35 -528.180133 3 1 iter: 7 12:07:24 -4.93 -3.63 -528.180010 2 1 iter: 8 12:08:19 -4.79 -3.64 -528.179479 3 1 iter: 9 12:09:13 -4.98 -3.77 -528.179425 2 1 iter: 10 12:10:07 -5.07 -3.74 -528.178432 3 1 iter: 11 12:11:01 -5.22 -3.62 -528.180393 3 1 iter: 12 12:11:54 -5.53 -3.71 -528.178608 2 1 iter: 13 12:12:49 -5.81 -3.78 -528.178700 2 1 iter: 14 12:13:43 -6.27 -4.02 -528.178736 2 1 iter: 15 12:14:37 -6.58 -4.26 -528.178768 2 1 iter: 16 12:15:31 -6.69 -4.04 -528.178802 2 1 iter: 17 12:16:25 -6.38 -4.42 -528.179112 2 1 iter: 18 12:17:19 -6.78 -4.59 -528.178884 2 1 iter: 19 12:18:13 -6.73 -4.68 -528.179097 2 1 iter: 20 12:19:07 -6.88 -4.57 -528.179012 2 1 iter: 21 12:20:01 -7.36 -4.88 -528.178974 2 1 iter: 22 12:20:55 -8.01 -4.82 -528.179055 2 1 Converged after 22 iterations. Dipole moment: (-70.178529, -20.580762, -0.234090) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +405.556119 Potential: -568.956827 External: +0.000000 XC: -387.868158 Entropy (-ST): -1.616319 Local: +23.897971 -------------------------- Free energy: -528.987214 Extrapolated: -528.179055 Dipole-layer corrected work functions: 5.682749, 6.392957 eV Fermi level: -6.03785 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.16178 0.51695 0 334 -6.09106 0.41998 0 335 -6.04456 0.34451 0 336 -5.97611 0.23357 1 333 -6.12380 0.46836 1 334 -6.04756 0.34949 1 335 -6.01794 0.30026 1 336 -5.99401 0.26141 No gap Forces in eV/Ang: 0 O 0.00295 0.01002 -0.31535 1 O 0.00699 -0.01159 0.48910 2 O -0.45414 -0.00497 -0.66039 3 O 0.45505 -0.00387 -0.66246 4 O 0.10474 -0.05137 0.25604 5 O -0.00979 0.05445 0.59942 6 O 0.02415 -0.00109 -0.08035 7 O -0.01436 0.00684 -0.06331 8 O -0.09636 -0.03139 0.02454 9 O 0.03717 -0.01107 0.17612 10 O 0.03119 -0.24482 -0.08425 11 O 0.01882 0.01898 0.06942 12 O -0.02712 -0.09702 0.04500 13 O 0.30732 -0.40058 -0.09976 14 O 0.00028 -0.00917 -0.37317 15 O -0.00196 0.02061 0.47993 16 O -0.45334 0.00520 -0.66363 17 O 0.45123 0.00665 -0.66315 18 O 0.01988 0.01817 -0.04440 19 O -0.01498 -0.02482 0.79679 20 O -0.02572 -0.03018 -0.03516 21 O 0.03813 -0.03716 -0.02257 22 O -0.18853 -0.23217 0.24071 23 O -0.24627 0.44064 0.15425 24 O -0.15868 0.08712 0.04443 25 O 0.02150 -0.13568 0.03939 26 O 0.03253 0.68770 -0.13605 27 O -0.00300 -0.17326 0.16246 28 O -0.00268 -0.00719 -0.35137 29 O -0.00900 -0.01358 0.43126 30 O -0.45018 0.00138 -0.66582 31 O 0.45536 -0.00018 -0.66570 32 O 0.04646 0.07276 -0.02474 33 O -0.00274 -0.01996 0.64956 34 O 0.00893 -0.03780 -0.03999 35 O -0.01737 -0.03221 -0.04368 36 O 0.06005 -0.00212 -0.02839 37 O -0.06761 -0.08681 0.37170 38 O 0.12328 0.03101 -0.00743 39 O 0.00023 -0.04304 -0.10755 40 O -0.16413 -0.13365 0.10925 41 O -0.36907 0.15346 0.19255 42 O -0.03718 0.20007 -0.14951 43 O -0.00262 0.00190 1.43183 44 O 0.00377 0.01892 1.41637 45 O -0.00104 0.00158 1.41518 46 Ru -0.00064 -0.00045 1.62886 47 Ru -0.00624 0.01316 -2.40217 48 Ru -0.01940 0.02593 -0.37980 49 Ru -0.01387 0.04430 -0.13580 50 Ru 0.03646 -0.10843 0.01371 51 Ru 0.02420 0.01025 0.18234 52 Ru 0.16034 0.20926 0.18402 53 Ru -0.00485 -0.20991 -0.25557 54 Ru -0.00319 0.00092 1.65979 55 Ru 0.00796 -0.01864 -2.35534 56 Ru 0.00893 -0.12666 0.14033 57 Ru 0.00220 -0.00749 -0.14723 58 Ru -0.00460 -0.12195 -0.07170 59 Ru 0.00752 -0.01760 -0.09751 60 Ru -0.26442 -0.02055 0.19980 61 Ru 0.00072 -0.00496 1.64472 62 Ru 0.00088 0.00441 -2.38303 63 Ru 0.01163 -0.01721 0.05961 64 Ru 0.02022 -0.03922 -0.20946 65 Ru -0.06462 0.02026 -0.25872 66 Ru -0.00348 0.10236 0.16347 67 Ru -0.34574 0.07536 -0.16546 68 O 0.41142 0.83615 -1.23061 69 O 0.07751 -0.04474 0.04632 70 O 0.24429 0.00058 -0.14338 71 Ti -0.13602 -0.29770 -0.13162 72 Ti 0.27049 -0.19085 0.28413 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.199242 -0.011877 20.125519 ( 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 0.060164 -0.059892 23.415860 ( 0.0000, 0.0000, 0.0000) 9 O 3.180617 -0.052943 22.764133 ( 0.0000, 0.0000, 0.0000) 10 O 1.245263 1.560406 21.461146 ( 0.0000, 0.0000, 0.0000) 11 O 5.180007 1.543659 21.475344 ( 0.0000, 0.0000, 0.0000) 12 O -0.004828 -0.095627 25.742030 ( 0.0000, 0.0000, 0.0000) 13 O 4.386914 1.587577 24.664019 ( 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 3.217634 3.067696 20.168155 ( 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 0.099062 3.124100 23.490715 ( 0.0000, 0.0000, 0.0000) 23 O 3.242453 3.046040 22.643964 ( 0.0000, 0.0000, 0.0000) 24 O 1.282224 4.641141 21.419245 ( 0.0000, 0.0000, 0.0000) 25 O 5.176039 4.669523 21.461101 ( 0.0000, 0.0000, 0.0000) 26 O -0.165949 2.894619 26.122457 ( 0.0000, 0.0000, 0.0000) 27 O 4.459842 4.673994 24.697477 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204676 6.192069 20.160108 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.124982 6.267514 23.395350 ( 0.0000, 0.0000, 0.0000) 37 O 3.195091 6.198196 22.646835 ( 0.0000, 0.0000, 0.0000) 38 O 1.261912 7.771744 21.391532 ( 0.0000, 0.0000, 0.0000) 39 O 5.161279 7.764803 21.443608 ( 0.0000, 0.0000, 0.0000) 40 O 0.048064 6.133494 25.974087 ( 0.0000, 0.0000, 0.0000) 41 O 4.488801 7.586556 24.682094 ( 0.0000, 0.0000, 0.0000) 42 O 2.033154 7.597379 24.853526 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012591 -0.007739 21.471422 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209688 1.476782 21.425656 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188305 -0.084176 24.846206 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020471 1.519257 24.769801 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025383 3.114109 21.492276 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220576 4.626904 21.377677 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.176284 3.089202 24.515110 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.029769 6.221989 21.477205 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.209043 7.784640 21.379997 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.090138 7.643737 24.760556 ( 0.0000, 0.0000, 0.0000) 68 O 2.014553 4.388529 25.368200 ( 0.0000, 0.0000, 0.0000) 69 O 3.333170 -0.052337 26.544481 ( 0.0000, 0.0000, 0.0000) 70 O 1.954046 1.498671 24.738810 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.307965 6.163428 24.491408 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.017962 4.458909 25.139373 ( 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 12:22:59 -2.48 +inf -528.287645 3 1 iter: 2 12:23:53 -2.66 -2.72 -532.969335 3 1 iter: 3 12:24:48 -2.86 -1.77 -528.256925 3 1 iter: 4 12:25:42 -3.88 -2.95 -528.246720 3 1 iter: 5 12:26:36 -4.17 -3.17 -528.239504 3 1 iter: 6 12:27:30 -4.47 -3.41 -528.236516 3 1 iter: 7 12:28:24 -4.92 -3.41 -528.237235 3 1 iter: 8 12:29:19 -4.73 -3.62 -528.235946 3 1 iter: 9 12:30:13 -4.92 -3.62 -528.234841 2 1 iter: 10 12:31:07 -5.14 -3.73 -528.235577 2 1 iter: 11 12:32:01 -5.31 -3.69 -528.234419 2 1 iter: 12 12:32:55 -5.33 -3.82 -528.234123 2 1 iter: 13 12:33:49 -5.98 -4.02 -528.234630 2 1 iter: 14 12:34:43 -6.10 -3.95 -528.234241 2 1 iter: 15 12:35:37 -6.38 -4.20 -528.234320 2 1 iter: 16 12:36:31 -6.43 -4.19 -528.234942 2 1 iter: 17 12:37:25 -6.76 -4.04 -528.234495 2 1 iter: 18 12:38:19 -7.01 -4.47 -528.234492 2 1 iter: 19 12:39:13 -6.76 -4.55 -528.234755 2 1 iter: 20 12:40:07 -6.88 -4.54 -528.234588 2 1 iter: 21 12:41:01 -7.14 -4.55 -528.234636 2 1 iter: 22 12:41:55 -7.44 -4.92 -528.234728 2 1 Converged after 22 iterations. Dipole moment: (-70.362771, -19.947043, -0.231155) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +405.358455 Potential: -568.817630 External: +0.000000 XC: -387.863703 Entropy (-ST): -1.614579 Local: +23.895440 -------------------------- Free energy: -529.042018 Extrapolated: -528.234728 Dipole-layer corrected work functions: 5.682341, 6.383645 eV Fermi level: -6.03299 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.15838 0.51864 0 334 -6.08485 0.41787 0 335 -6.04242 0.34904 0 336 -5.97091 0.23307 1 333 -6.12068 0.47078 1 334 -6.04296 0.34993 1 335 -6.01342 0.30082 1 336 -5.98817 0.25986 No gap Forces in eV/Ang: 0 O 0.00310 0.00919 -0.31499 1 O 0.00652 -0.01160 0.49136 2 O -0.45390 -0.00502 -0.66047 3 O 0.45450 -0.00403 -0.66257 4 O 0.10504 -0.05305 0.25149 5 O -0.01006 0.05321 0.59966 6 O 0.02352 -0.00235 -0.08063 7 O -0.01340 0.00612 -0.06182 8 O -0.09451 -0.03043 0.03352 9 O 0.02691 -0.01317 0.17473 10 O 0.02907 -0.24235 -0.08577 11 O 0.02185 0.02068 0.06136 12 O -0.03944 -0.08424 0.05995 13 O 0.34016 -0.41910 -0.10929 14 O 0.00042 -0.00972 -0.37262 15 O -0.00280 0.02110 0.47957 16 O -0.45262 0.00542 -0.66374 17 O 0.45078 0.00689 -0.66337 18 O 0.01312 0.02269 -0.04764 19 O -0.01380 -0.02750 0.80183 20 O -0.02552 -0.03022 -0.03525 21 O 0.03806 -0.03752 -0.02167 22 O -0.19032 -0.22778 0.26979 23 O -0.23281 0.43015 0.13638 24 O -0.15372 0.08508 0.04723 25 O 0.01779 -0.13453 0.03378 26 O 0.08006 0.72046 -0.16397 27 O 0.06552 -0.16851 0.16180 28 O -0.00224 -0.00727 -0.35153 29 O -0.00841 -0.01311 0.43143 30 O -0.44989 0.00125 -0.66588 31 O 0.45484 -0.00020 -0.66577 32 O 0.04324 0.07324 -0.02712 33 O -0.00295 -0.02300 0.64883 34 O 0.00845 -0.03699 -0.03948 35 O -0.01634 -0.03202 -0.04263 36 O 0.05882 -0.01304 0.00363 37 O -0.07022 -0.08138 0.38950 38 O 0.12638 0.03486 -0.00576 39 O -0.00062 -0.04088 -0.10391 40 O -0.18399 -0.13106 0.12299 41 O -0.38895 0.14000 0.20780 42 O -0.06892 0.19462 -0.14574 43 O -0.00267 0.00140 1.43325 44 O 0.00349 0.01925 1.41820 45 O -0.00112 0.00210 1.41714 46 Ru -0.00058 -0.00076 1.62887 47 Ru -0.00507 0.01263 -2.39800 48 Ru -0.01846 0.02407 -0.36235 49 Ru -0.01471 0.04605 -0.13458 50 Ru 0.04378 -0.11044 0.01054 51 Ru 0.02261 0.00654 0.18690 52 Ru 0.17537 0.25401 0.17904 53 Ru -0.00694 -0.21789 -0.27047 54 Ru -0.00313 0.00090 1.65980 55 Ru 0.00788 -0.01867 -2.35221 56 Ru 0.01138 -0.12719 0.14472 57 Ru 0.00179 -0.00802 -0.14676 58 Ru -0.00618 -0.12300 -0.07916 59 Ru 0.01468 -0.03411 -0.10250 60 Ru -0.34619 -0.01392 0.22050 61 Ru 0.00066 -0.00474 1.64461 62 Ru 0.00095 0.00439 -2.37996 63 Ru 0.01051 -0.01698 0.06248 64 Ru 0.01878 -0.03745 -0.20908 65 Ru -0.06684 0.01800 -0.26738 66 Ru -0.01185 0.11583 0.14931 67 Ru -0.36978 0.08536 -0.17433 68 O 0.56178 0.70784 -1.18697 69 O 0.07801 -0.03551 0.02779 70 O 0.25689 -0.03192 -0.13108 71 Ti -0.13105 -0.27446 -0.16563 72 Ti 0.17962 -0.16988 0.30082 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.199909 -0.012028 20.127168 ( 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 0.059766 -0.060792 23.415659 ( 0.0000, 0.0000, 0.0000) 9 O 3.182189 -0.052067 22.764578 ( 0.0000, 0.0000, 0.0000) 10 O 1.245826 1.558810 21.462181 ( 0.0000, 0.0000, 0.0000) 11 O 5.179803 1.542958 21.475899 ( 0.0000, 0.0000, 0.0000) 12 O -0.002017 -0.097170 25.742160 ( 0.0000, 0.0000, 0.0000) 13 O 4.387149 1.585700 24.665649 ( 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 3.218105 3.067407 20.168158 ( 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 0.095741 3.119187 23.488741 ( 0.0000, 0.0000, 0.0000) 23 O 3.238408 3.047398 22.644544 ( 0.0000, 0.0000, 0.0000) 24 O 1.281656 4.640806 21.419313 ( 0.0000, 0.0000, 0.0000) 25 O 5.176324 4.668571 21.462529 ( 0.0000, 0.0000, 0.0000) 26 O -0.167947 2.894087 26.124178 ( 0.0000, 0.0000, 0.0000) 27 O 4.458925 4.672812 24.700761 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205057 6.192300 20.160247 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.123870 6.269169 23.393004 ( 0.0000, 0.0000, 0.0000) 37 O 3.194364 6.195453 22.647106 ( 0.0000, 0.0000, 0.0000) 38 O 1.262323 7.770992 21.391683 ( 0.0000, 0.0000, 0.0000) 39 O 5.161159 7.764137 21.443024 ( 0.0000, 0.0000, 0.0000) 40 O 0.048247 6.135071 25.972924 ( 0.0000, 0.0000, 0.0000) 41 O 4.488453 7.584702 24.681706 ( 0.0000, 0.0000, 0.0000) 42 O 2.034858 7.598123 24.850954 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012462 -0.008538 21.471395 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209944 1.477183 21.426787 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190554 -0.087078 24.849196 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020487 1.518577 24.770241 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025441 3.112711 21.493065 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220360 4.627052 21.377803 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.178144 3.090158 24.512898 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.029864 6.221571 21.476939 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.209479 7.783749 21.381722 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.090531 7.642814 24.759466 ( 0.0000, 0.0000, 0.0000) 68 O 2.004708 4.414535 25.339447 ( 0.0000, 0.0000, 0.0000) 69 O 3.333654 -0.055000 26.547556 ( 0.0000, 0.0000, 0.0000) 70 O 1.954880 1.502099 24.739667 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.303077 6.156561 24.492729 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.022402 4.458003 25.139819 ( 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 12:43:59 -2.46 +inf -528.740685 3 1 iter: 2 12:44:54 -1.75 -2.26 -570.277253 3 1 iter: 3 12:45:48 -2.07 -1.34 -529.002441 4 1 iter: 4 12:46:42 -2.67 -2.22 -528.339128 3 1 iter: 5 12:47:37 -3.22 -2.91 -528.317675 3 1 iter: 6 12:48:31 -3.64 -2.92 -528.298733 3 1 iter: 7 12:49:25 -3.96 -3.35 -528.291997 3 1 iter: 8 12:50:19 -4.47 -3.44 -528.322005 3 1 iter: 9 12:51:13 -4.39 -2.87 -528.291173 3 1 iter: 10 12:52:07 -4.79 -3.60 -528.291357 3 1 iter: 11 12:53:01 -4.95 -3.58 -528.288922 3 1 iter: 12 12:53:55 -5.19 -3.77 -528.290181 3 1 iter: 13 12:54:49 -5.25 -3.69 -528.289121 3 1 iter: 14 12:55:43 -5.60 -3.80 -528.289528 3 1 iter: 15 12:56:37 -5.72 -4.02 -528.288959 2 1 iter: 16 12:57:31 -6.29 -4.03 -528.289100 2 1 iter: 17 12:58:25 -6.50 -4.25 -528.288976 2 1 iter: 18 12:59:19 -6.59 -4.08 -528.289373 2 1 iter: 19 13:00:13 -6.77 -4.36 -528.289190 2 1 iter: 20 13:01:07 -6.77 -4.49 -528.289281 2 1 iter: 21 13:02:01 -6.72 -4.38 -528.289476 2 1 iter: 22 13:02:55 -7.00 -4.24 -528.289326 2 1 iter: 23 13:03:49 -7.11 -4.70 -528.289343 2 1 iter: 24 13:04:43 -7.56 -4.82 -528.289426 2 1 Converged after 24 iterations. Dipole moment: (-70.511285, -19.353993, -0.227007) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +405.259992 Potential: -568.760458 External: +0.000000 XC: -387.875685 Entropy (-ST): -1.613271 Local: +23.893360 -------------------------- Free energy: -529.096062 Extrapolated: -528.289426 Dipole-layer corrected work functions: 5.683199, 6.371920 eV Fermi level: -6.02756 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.15455 0.52048 0 334 -6.07798 0.41564 0 335 -6.04042 0.35474 0 336 -5.96492 0.23222 1 333 -6.11633 0.47228 1 334 -6.03723 0.34944 1 335 -6.00821 0.30118 1 336 -5.98212 0.25889 No gap Forces in eV/Ang: 0 O 0.00332 0.00820 -0.31542 1 O 0.00593 -0.01140 0.49414 2 O -0.45457 -0.00509 -0.66219 3 O 0.45490 -0.00421 -0.66435 4 O 0.10629 -0.05558 0.24986 5 O -0.00969 0.05147 0.59945 6 O 0.02289 -0.00351 -0.08131 7 O -0.01251 0.00537 -0.06068 8 O -0.09318 -0.03193 0.04187 9 O 0.01705 -0.01679 0.17247 10 O 0.02837 -0.23998 -0.08843 11 O 0.02428 0.02227 0.05446 12 O -0.05418 -0.07418 0.07084 13 O 0.35755 -0.42451 -0.12564 14 O 0.00052 -0.01038 -0.37284 15 O -0.00354 0.02134 0.47866 16 O -0.45285 0.00559 -0.66550 17 O 0.45126 0.00705 -0.66525 18 O 0.00829 0.02438 -0.05257 19 O -0.01235 -0.03098 0.80557 20 O -0.02547 -0.03026 -0.03556 21 O 0.03802 -0.03779 -0.02113 22 O -0.18969 -0.21740 0.30266 23 O -0.21814 0.41196 0.12073 24 O -0.14966 0.08257 0.04655 25 O 0.01368 -0.13236 0.02699 26 O 0.12326 0.74436 -0.18251 27 O 0.10826 -0.16459 0.16029 28 O -0.00182 -0.00737 -0.35244 29 O -0.00787 -0.01253 0.43101 30 O -0.45058 0.00119 -0.66759 31 O 0.45525 -0.00015 -0.66751 32 O 0.04082 0.07080 -0.02870 33 O -0.00332 -0.02654 0.64697 34 O 0.00783 -0.03596 -0.03959 35 O -0.01509 -0.03157 -0.04183 36 O 0.05426 -0.01699 0.01861 37 O -0.06905 -0.07297 0.39811 38 O 0.12788 0.03691 -0.00491 39 O -0.00073 -0.04051 -0.09959 40 O -0.20694 -0.12897 0.14036 41 O -0.40641 0.13840 0.22486 42 O -0.08500 0.19754 -0.13411 43 O -0.00270 0.00103 1.43040 44 O 0.00320 0.01913 1.41588 45 O -0.00113 0.00277 1.41502 46 Ru -0.00052 -0.00091 1.62698 47 Ru -0.00386 0.01233 -2.40176 48 Ru -0.01706 0.02258 -0.34520 49 Ru -0.01566 0.04814 -0.13518 50 Ru 0.04963 -0.10930 0.00633 51 Ru 0.01953 0.00546 0.18527 52 Ru 0.18458 0.28642 0.16182 53 Ru -0.00605 -0.22524 -0.28436 54 Ru -0.00305 0.00067 1.65786 55 Ru 0.00770 -0.01891 -2.35630 56 Ru 0.01381 -0.12783 0.14700 57 Ru 0.00134 -0.00918 -0.14799 58 Ru -0.00962 -0.12002 -0.08661 59 Ru 0.02168 -0.04432 -0.11025 60 Ru -0.38940 -0.02820 0.24916 61 Ru 0.00061 -0.00445 1.64262 62 Ru 0.00106 0.00437 -2.38438 63 Ru 0.00950 -0.01660 0.06418 64 Ru 0.01710 -0.03529 -0.21062 65 Ru -0.06966 0.01577 -0.27255 66 Ru -0.01818 0.12294 0.13482 67 Ru -0.39671 0.10046 -0.17930 68 O 0.70904 0.66464 -1.14876 69 O 0.07502 -0.03500 0.01843 70 O 0.26059 -0.05910 -0.11627 71 Ti -0.12791 -0.24456 -0.18076 72 Ti 0.08274 -0.14671 0.30969 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.200525 -0.012255 20.128739 ( 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 0.059189 -0.061919 23.415499 ( 0.0000, 0.0000, 0.0000) 9 O 3.183723 -0.051201 22.765042 ( 0.0000, 0.0000, 0.0000) 10 O 1.246279 1.557224 21.463245 ( 0.0000, 0.0000, 0.0000) 11 O 5.179638 1.542310 21.476539 ( 0.0000, 0.0000, 0.0000) 12 O 0.000282 -0.098723 25.742179 ( 0.0000, 0.0000, 0.0000) 13 O 4.387096 1.583623 24.666234 ( 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 3.218681 3.067122 20.168198 ( 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 0.092882 3.114549 23.487105 ( 0.0000, 0.0000, 0.0000) 23 O 3.234206 3.048619 22.645181 ( 0.0000, 0.0000, 0.0000) 24 O 1.281232 4.640556 21.419338 ( 0.0000, 0.0000, 0.0000) 25 O 5.176596 4.667868 21.464026 ( 0.0000, 0.0000, 0.0000) 26 O -0.169215 2.894285 26.125792 ( 0.0000, 0.0000, 0.0000) 27 O 4.457568 4.671518 24.704311 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205489 6.192433 20.160391 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.123049 6.270631 23.390819 ( 0.0000, 0.0000, 0.0000) 37 O 3.193440 6.192764 22.647448 ( 0.0000, 0.0000, 0.0000) 38 O 1.262666 7.770242 21.391760 ( 0.0000, 0.0000, 0.0000) 39 O 5.160953 7.763392 21.442521 ( 0.0000, 0.0000, 0.0000) 40 O 0.048554 6.136179 25.972251 ( 0.0000, 0.0000, 0.0000) 41 O 4.488295 7.582604 24.681944 ( 0.0000, 0.0000, 0.0000) 42 O 2.036413 7.598818 24.848617 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012172 -0.009341 21.471388 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210143 1.477640 21.427832 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192683 -0.090235 24.851760 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020518 1.517892 24.770578 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025569 3.111460 21.493870 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.220184 4.627291 21.378107 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.180534 3.090585 24.511663 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.030051 6.221186 21.476813 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.209844 7.782702 21.383335 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.090993 7.641731 24.758552 ( 0.0000, 0.0000, 0.0000) 68 O 1.998102 4.441698 25.310837 ( 0.0000, 0.0000, 0.0000) 69 O 3.333641 -0.057466 26.550448 ( 0.0000, 0.0000, 0.0000) 70 O 1.955563 1.505689 24.740794 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.297793 6.150090 24.494624 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.025086 4.457303 25.139785 ( 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 13:06:47 -2.49 +inf -528.421250 3 1 iter: 2 13:07:42 -2.49 -2.63 -536.001998 3 1 iter: 3 13:08:36 -2.67 -1.67 -528.367057 3 1 iter: 4 13:09:30 -3.66 -2.95 -528.357520 2 1 iter: 5 13:10:24 -3.98 -3.06 -528.348134 3 1 iter: 6 13:11:18 -4.30 -3.32 -528.343299 3 1 iter: 7 13:12:13 -4.85 -3.48 -528.343508 3 1 iter: 8 13:13:07 -4.59 -3.63 -528.342080 3 1 iter: 9 13:14:01 -4.83 -3.63 -528.341020 2 1 iter: 10 13:14:55 -5.10 -3.61 -528.343240 3 1 iter: 11 13:15:49 -5.27 -3.45 -528.341068 2 1 iter: 12 13:16:43 -5.15 -3.85 -528.340175 3 1 iter: 13 13:17:37 -5.76 -3.87 -528.340644 3 1 iter: 14 13:18:31 -6.05 -3.90 -528.340313 2 1 iter: 15 13:19:25 -6.28 -4.02 -528.340575 2 1 iter: 16 13:20:19 -6.69 -4.37 -528.340593 2 1 iter: 17 13:21:13 -6.42 -4.33 -528.340851 2 1 iter: 18 13:22:07 -6.79 -4.33 -528.340581 2 1 iter: 19 13:23:01 -6.86 -4.50 -528.340792 2 1 iter: 20 13:23:55 -7.26 -4.46 -528.340763 2 1 iter: 21 13:24:49 -7.26 -4.62 -528.340694 2 1 iter: 22 13:25:43 -7.42 -4.61 -528.340692 2 1 Converged after 22 iterations. Dipole moment: (-70.608592, -18.736990, -0.223323) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +405.159102 Potential: -568.709169 External: +0.000000 XC: -387.880765 Entropy (-ST): -1.612519 Local: +23.896398 -------------------------- Free energy: -529.146952 Extrapolated: -528.340692 Dipole-layer corrected work functions: 5.683342, 6.360885 eV Fermi level: -6.02211 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.15099 0.52262 0 334 -6.07140 0.41385 0 335 -6.03810 0.35992 0 336 -5.95887 0.23131 1 333 -6.11173 0.47344 1 334 -6.03151 0.34899 1 335 -6.00312 0.30178 1 336 -5.97612 0.25800 No gap Forces in eV/Ang: 0 O 0.00358 0.00748 -0.31657 1 O 0.00536 -0.01071 0.49655 2 O -0.45503 -0.00527 -0.66110 3 O 0.45508 -0.00450 -0.66332 4 O 0.10740 -0.05878 0.25080 5 O -0.00972 0.04984 0.59936 6 O 0.02183 -0.00476 -0.08277 7 O -0.01123 0.00468 -0.06016 8 O -0.09080 -0.03249 0.04960 9 O 0.00569 -0.02144 0.16771 10 O 0.02551 -0.23444 -0.09409 11 O 0.02559 0.02467 0.04665 12 O -0.06682 -0.06371 0.07827 13 O 0.38882 -0.43706 -0.13265 14 O 0.00060 -0.01107 -0.37374 15 O -0.00428 0.02097 0.47816 16 O -0.45291 0.00551 -0.66449 17 O 0.45157 0.00695 -0.66440 18 O 0.00265 0.02717 -0.05640 19 O -0.01090 -0.03411 0.80893 20 O -0.02562 -0.03044 -0.03660 21 O 0.03819 -0.03821 -0.02120 22 O -0.19773 -0.19795 0.32236 23 O -0.19911 0.39251 0.10869 24 O -0.14821 0.07941 0.04514 25 O 0.00939 -0.13272 0.01897 26 O 0.16423 0.76401 -0.20250 27 O 0.16067 -0.15986 0.15987 28 O -0.00145 -0.00748 -0.35352 29 O -0.00737 -0.01185 0.43117 30 O -0.45108 0.00148 -0.66654 31 O 0.45545 0.00025 -0.66650 32 O 0.03818 0.06918 -0.02955 33 O -0.00357 -0.02976 0.64536 34 O 0.00700 -0.03485 -0.04040 35 O -0.01360 -0.03108 -0.04157 36 O 0.04423 -0.01487 0.03013 37 O -0.06635 -0.05880 0.41104 38 O 0.12909 0.03974 -0.00428 39 O 0.00040 -0.03959 -0.09611 40 O -0.22993 -0.12791 0.15089 41 O -0.41886 0.14255 0.23980 42 O -0.10375 0.19833 -0.11738 43 O -0.00274 0.00128 1.42910 44 O 0.00297 0.01839 1.41512 45 O -0.00115 0.00347 1.41474 46 Ru -0.00049 -0.00050 1.62966 47 Ru -0.00269 0.01180 -2.40264 48 Ru -0.01580 0.02117 -0.32971 49 Ru -0.01645 0.05005 -0.13602 50 Ru 0.05753 -0.10826 0.00157 51 Ru 0.01644 0.00242 0.18472 52 Ru 0.19478 0.32092 0.15055 53 Ru -0.00529 -0.23735 -0.30217 54 Ru -0.00296 -0.00016 1.66044 55 Ru 0.00754 -0.01962 -2.35674 56 Ru 0.01631 -0.12877 0.14919 57 Ru 0.00071 -0.01058 -0.14910 58 Ru -0.01355 -0.11808 -0.09582 59 Ru 0.02789 -0.05831 -0.11937 60 Ru -0.44507 -0.01827 0.26673 61 Ru 0.00055 -0.00410 1.64509 62 Ru 0.00122 0.00511 -2.38518 63 Ru 0.00859 -0.01634 0.06522 64 Ru 0.01565 -0.03311 -0.21227 65 Ru -0.07341 0.01311 -0.28031 66 Ru -0.02406 0.13293 0.12205 67 Ru -0.42803 0.11578 -0.18416 68 O 0.78086 0.61131 -1.16205 69 O 0.06777 -0.03641 0.00500 70 O 0.26464 -0.09256 -0.10190 71 Ti -0.13238 -0.23249 -0.20176 72 Ti 0.00989 -0.12331 0.31621 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O RuO RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.201244 -0.012463 20.130515 ( 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 0.058748 -0.063046 23.415410 ( 0.0000, 0.0000, 0.0000) 9 O 3.185141 -0.050444 22.765527 ( 0.0000, 0.0000, 0.0000) 10 O 1.246769 1.555631 21.464289 ( 0.0000, 0.0000, 0.0000) 11 O 5.179422 1.541691 21.477099 ( 0.0000, 0.0000, 0.0000) 12 O 0.002799 -0.100169 25.742251 ( 0.0000, 0.0000, 0.0000) 13 O 4.387516 1.581419 24.667063 ( 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 3.219101 3.066885 20.168193 ( 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 0.089567 3.109981 23.485539 ( 0.0000, 0.0000, 0.0000) 23 O 3.230065 3.049812 22.645846 ( 0.0000, 0.0000, 0.0000) 24 O 1.280680 4.640212 21.419259 ( 0.0000, 0.0000, 0.0000) 25 O 5.176723 4.666986 21.465288 ( 0.0000, 0.0000, 0.0000) 26 O -0.170190 2.894792 26.126993 ( 0.0000, 0.0000, 0.0000) 27 O 4.456274 4.670545 24.708265 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205867 6.192600 20.160529 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.121949 6.271905 23.388603 ( 0.0000, 0.0000, 0.0000) 37 O 3.192550 6.190172 22.647907 ( 0.0000, 0.0000, 0.0000) 38 O 1.263029 7.769458 21.391910 ( 0.0000, 0.0000, 0.0000) 39 O 5.160808 7.762615 21.441988 ( 0.0000, 0.0000, 0.0000) 40 O 0.049080 6.137216 25.971170 ( 0.0000, 0.0000, 0.0000) 41 O 4.488300 7.581211 24.682267 ( 0.0000, 0.0000, 0.0000) 42 O 2.037971 7.599550 24.846329 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012029 -0.010161 21.471299 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210290 1.478158 21.429044 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195275 -0.092966 24.854423 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020478 1.517019 24.770666 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025583 3.110113 21.494506 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.219978 4.627374 21.378317 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.182105 3.091038 24.510608 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.030131 6.220675 21.476440 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210158 7.781790 21.384962 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.091307 7.640860 24.757401 ( 0.0000, 0.0000, 0.0000) 68 O 1.991366 4.468563 25.281977 ( 0.0000, 0.0000, 0.0000) 69 O 3.333755 -0.060531 26.553360 ( 0.0000, 0.0000, 0.0000) 70 O 1.956370 1.508646 24.742067 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.292745 6.143976 24.496249 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.026679 4.457033 25.139429 ( 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 13:27:47 -2.52 +inf -528.443061 3 1 iter: 2 13:28:42 -2.75 -2.74 -532.572166 3 1 iter: 3 13:29:36 -3.08 -1.77 -528.459668 3 1 iter: 4 13:30:30 -3.53 -2.69 -528.394457 3 1 iter: 5 13:31:24 -3.95 -3.20 -528.393129 3 1 iter: 6 13:32:19 -4.40 -3.46 -528.391314 3 1 iter: 7 13:33:13 -4.68 -3.50 -528.391871 3 1 iter: 8 13:34:07 -4.82 -3.63 -528.390076 2 1 iter: 9 13:35:01 -4.96 -3.71 -528.391937 2 1 iter: 10 13:35:54 -5.11 -3.45 -528.391415 3 1 iter: 11 13:36:49 -5.28 -3.32 -528.390800 3 1 iter: 12 13:37:43 -5.46 -3.78 -528.389453 3 1 iter: 13 13:38:37 -5.44 -3.99 -528.389695 2 1 iter: 14 13:39:31 -5.63 -3.75 -528.389517 2 1 iter: 15 13:40:24 -6.10 -4.21 -528.389395 2 1 iter: 16 13:41:19 -6.22 -4.10 -528.389526 2 1 iter: 17 13:42:13 -6.47 -4.40 -528.389645 2 1 iter: 18 13:43:07 -7.12 -4.52 -528.389499 2 1 iter: 19 13:44:01 -6.79 -4.41 -528.389686 2 1 iter: 20 13:44:55 -7.09 -4.60 -528.389600 2 1 iter: 21 13:45:49 -7.41 -4.45 -528.389627 2 1 Converged after 21 iterations. Dipole moment: (-70.680877, -18.092431, -0.220045) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +405.120223 Potential: -568.700802 External: +0.000000 XC: -387.897550 Entropy (-ST): -1.611800 Local: +23.894401 -------------------------- Free energy: -529.195527 Extrapolated: -528.389627 Dipole-layer corrected work functions: 5.683585, 6.351184 eV Fermi level: -6.01738 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.14832 0.52494 0 334 -6.06582 0.41252 0 335 -6.03638 0.36489 0 336 -5.95347 0.23029 1 333 -6.10767 0.47435 1 334 -6.02664 0.34875 1 335 -5.99882 0.30248 1 336 -5.97090 0.25723 No gap Forces in eV/Ang: 0 O 0.00379 0.00660 -0.31632 1 O 0.00472 -0.01017 0.49924 2 O -0.45585 -0.00489 -0.66098 3 O 0.45564 -0.00421 -0.66327 4 O 0.10743 -0.06357 0.24859 5 O -0.00935 0.04794 0.59993 6 O 0.02092 -0.00592 -0.08331 7 O -0.01010 0.00397 -0.05852 8 O -0.08818 -0.03508 0.05692 9 O -0.00300 -0.02501 0.16275 10 O 0.02163 -0.22703 -0.10046 11 O 0.02656 0.02560 0.03986 12 O -0.07706 -0.05506 0.07720 13 O 0.40273 -0.44721 -0.14120 14 O 0.00071 -0.01150 -0.37395 15 O -0.00492 0.02169 0.47727 16 O -0.45324 0.00553 -0.66440 17 O 0.45213 0.00694 -0.66446 18 O -0.00158 0.02870 -0.05871 19 O -0.00933 -0.03812 0.81194 20 O -0.02582 -0.03052 -0.03704 21 O 0.03832 -0.03847 -0.02078 22 O -0.21269 -0.18578 0.32815 23 O -0.18112 0.37191 0.09721 24 O -0.14698 0.07671 0.04222 25 O 0.00554 -0.13156 0.01254 26 O 0.20768 0.77723 -0.21835 27 O 0.19210 -0.16230 0.17766 28 O -0.00111 -0.00789 -0.35403 29 O -0.00682 -0.01206 0.43063 30 O -0.45192 0.00112 -0.66650 31 O 0.45598 -0.00002 -0.66651 32 O 0.03647 0.06708 -0.02978 33 O -0.00384 -0.03336 0.64348 34 O 0.00626 -0.03375 -0.04045 35 O -0.01215 -0.03059 -0.04019 36 O 0.02701 -0.00621 0.03503 37 O -0.05902 -0.04386 0.41997 38 O 0.12886 0.04113 -0.00366 39 O 0.00004 -0.03859 -0.09239 40 O -0.25717 -0.11909 0.16415 41 O -0.42743 0.14917 0.25083 42 O -0.11547 0.20563 -0.10718 43 O -0.00275 0.00140 1.42715 44 O 0.00265 0.01884 1.41346 45 O -0.00110 0.00312 1.41360 46 Ru -0.00044 -0.00020 1.63051 47 Ru -0.00151 0.01238 -2.40317 48 Ru -0.01435 0.01968 -0.30987 49 Ru -0.01717 0.05261 -0.13559 50 Ru 0.06325 -0.10634 -0.00288 51 Ru 0.01477 0.00127 0.18214 52 Ru 0.19582 0.35211 0.14359 53 Ru -0.00190 -0.24068 -0.30377 54 Ru -0.00285 0.00017 1.66147 55 Ru 0.00732 -0.02024 -2.35833 56 Ru 0.01833 -0.12874 0.15168 57 Ru 0.00014 -0.01216 -0.14954 58 Ru -0.01790 -0.11226 -0.10605 59 Ru 0.03432 -0.07069 -0.13029 60 Ru -0.48728 -0.01428 0.30941 61 Ru 0.00050 -0.00480 1.64595 62 Ru 0.00134 0.00465 -2.38557 63 Ru 0.00742 -0.01708 0.06757 64 Ru 0.01420 -0.03157 -0.21293 65 Ru -0.07792 0.01117 -0.28527 66 Ru -0.02822 0.13884 0.11323 67 Ru -0.45314 0.13168 -0.18383 68 O 0.87387 0.61284 -1.19903 69 O 0.05709 -0.03366 -0.00252 70 O 0.26847 -0.10243 -0.08146 71 Ti -0.14137 -0.21929 -0.22095 72 Ti -0.05843 -0.11623 0.32398 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.201931 -0.012721 20.132267 ( 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 0.058295 -0.064233 23.415333 ( 0.0000, 0.0000, 0.0000) 9 O 3.186538 -0.049724 22.766009 ( 0.0000, 0.0000, 0.0000) 10 O 1.247208 1.554091 21.465300 ( 0.0000, 0.0000, 0.0000) 11 O 5.179217 1.541099 21.477677 ( 0.0000, 0.0000, 0.0000) 12 O 0.005146 -0.101608 25.742163 ( 0.0000, 0.0000, 0.0000) 13 O 4.387744 1.579218 24.667563 ( 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 3.219546 3.066648 20.168198 ( 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 0.086356 3.105620 23.483932 ( 0.0000, 0.0000, 0.0000) 23 O 3.225948 3.050894 22.646526 ( 0.0000, 0.0000, 0.0000) 24 O 1.280139 4.639889 21.419127 ( 0.0000, 0.0000, 0.0000) 25 O 5.176819 4.666179 21.466509 ( 0.0000, 0.0000, 0.0000) 26 O -0.170918 2.895551 26.128177 ( 0.0000, 0.0000, 0.0000) 27 O 4.454584 4.669570 24.712434 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.206262 6.192732 20.160670 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.120902 6.273113 23.386370 ( 0.0000, 0.0000, 0.0000) 37 O 3.191672 6.187706 22.648322 ( 0.0000, 0.0000, 0.0000) 38 O 1.263355 7.768662 21.392038 ( 0.0000, 0.0000, 0.0000) 39 O 5.160656 7.761816 21.441480 ( 0.0000, 0.0000, 0.0000) 40 O 0.049660 6.138090 25.970212 ( 0.0000, 0.0000, 0.0000) 41 O 4.488541 7.580072 24.682731 ( 0.0000, 0.0000, 0.0000) 42 O 2.039606 7.600285 24.844125 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.011825 -0.010969 21.471223 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210424 1.478712 21.430202 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197791 -0.095798 24.856962 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020417 1.516181 24.770831 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025610 3.108855 21.495103 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.219752 4.627503 21.378559 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.183895 3.091312 24.510050 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.030234 6.220169 21.476115 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210472 7.780806 21.386593 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.091751 7.639979 24.756380 ( 0.0000, 0.0000, 0.0000) 68 O 1.985375 4.495818 25.253319 ( 0.0000, 0.0000, 0.0000) 69 O 3.333689 -0.063587 26.556190 ( 0.0000, 0.0000, 0.0000) 70 O 1.957077 1.511670 24.743456 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.287728 6.138245 24.498065 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.027469 4.456829 25.138687 ( 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 13:47:53 -2.52 +inf -528.570366 3 1 iter: 2 13:48:47 -2.38 -2.54 -540.700152 3 1 iter: 3 13:49:41 -2.66 -1.57 -528.546248 3 1 iter: 4 13:50:35 -3.24 -2.61 -528.447107 3 1 iter: 5 13:51:29 -3.67 -3.00 -528.438479 3 1 iter: 6 13:52:24 -4.08 -3.38 -528.435433 3 1 iter: 7 13:53:18 -4.55 -3.51 -528.436161 3 1 iter: 8 13:54:12 -4.57 -3.54 -528.434441 2 1 iter: 9 13:55:06 -4.80 -3.69 -528.434162 2 1 iter: 10 13:56:00 -4.96 -3.73 -528.439101 3 1 iter: 11 13:56:54 -4.96 -3.15 -528.435704 3 1 iter: 12 13:57:49 -5.25 -3.57 -528.433337 3 1 iter: 13 13:58:43 -5.60 -3.88 -528.433590 2 1 iter: 14 13:59:37 -5.80 -3.73 -528.433348 2 1 iter: 15 14:00:31 -6.20 -4.28 -528.433221 2 1 iter: 16 14:01:25 -6.16 -4.01 -528.433484 2 1 iter: 17 14:02:19 -6.31 -4.38 -528.433487 2 1 iter: 18 14:03:13 -6.76 -4.48 -528.433435 2 1 iter: 19 14:04:07 -6.89 -4.61 -528.433471 2 1 iter: 20 14:05:01 -6.97 -4.60 -528.433485 2 1 iter: 21 14:05:55 -7.38 -4.48 -528.433409 2 1 iter: 22 14:06:49 -7.65 -4.73 -528.433524 2 1 Converged after 22 iterations. Dipole moment: (-70.728515, -17.433202, -0.217454) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +405.047031 Potential: -568.662576 External: +0.000000 XC: -387.910823 Entropy (-ST): -1.611195 Local: +23.898440 -------------------------- Free energy: -529.239122 Extrapolated: -528.433524 Dipole-layer corrected work functions: 5.682793, 6.342528 eV Fermi level: -6.01266 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.14597 0.52757 0 334 -6.06099 0.41235 0 335 -6.03387 0.36855 0 336 -5.94818 0.22944 1 333 -6.10399 0.47579 1 334 -6.02234 0.34945 1 335 -5.99475 0.30356 1 336 -5.96560 0.25631 No gap Forces in eV/Ang: 0 O 0.00392 0.00584 -0.31518 1 O 0.00403 -0.01028 0.50201 2 O -0.45565 -0.00517 -0.66013 3 O 0.45518 -0.00459 -0.66248 4 O 0.10489 -0.06734 0.23804 5 O -0.00938 0.04621 0.60032 6 O 0.02003 -0.00731 -0.08261 7 O -0.00898 0.00308 -0.05590 8 O -0.08480 -0.03254 0.06167 9 O -0.01217 -0.03033 0.15848 10 O 0.01574 -0.21391 -0.10984 11 O 0.02777 0.02610 0.03244 12 O -0.08767 -0.04392 0.07814 13 O 0.42030 -0.45869 -0.14334 14 O 0.00088 -0.01217 -0.37232 15 O -0.00553 0.02191 0.47739 16 O -0.45265 0.00582 -0.66358 17 O 0.45177 0.00718 -0.66380 18 O -0.00700 0.03075 -0.06063 19 O -0.00793 -0.04141 0.81546 20 O -0.02581 -0.03049 -0.03612 21 O 0.03826 -0.03863 -0.01902 22 O -0.21456 -0.15914 0.33668 23 O -0.15968 0.35123 0.08493 24 O -0.14390 0.07369 0.04159 25 O 0.00128 -0.12828 0.00332 26 O 0.24995 0.78586 -0.24158 27 O 0.23019 -0.17085 0.19363 28 O -0.00075 -0.00794 -0.35311 29 O -0.00625 -0.01120 0.43101 30 O -0.45178 0.00113 -0.66559 31 O 0.45552 0.00008 -0.66567 32 O 0.03465 0.06614 -0.02933 33 O -0.00402 -0.03636 0.64124 34 O 0.00555 -0.03264 -0.03945 35 O -0.01069 -0.03005 -0.03802 36 O 0.01566 -0.00188 0.04793 37 O -0.05459 -0.02390 0.43021 38 O 0.12846 0.04478 -0.00288 39 O -0.00020 -0.03459 -0.08769 40 O -0.27951 -0.11569 0.17604 41 O -0.43509 0.15532 0.25945 42 O -0.13282 0.20820 -0.09853 43 O -0.00275 0.00075 1.42909 44 O 0.00245 0.01874 1.41619 45 O -0.00110 0.00413 1.41636 46 Ru -0.00038 -0.00062 1.63126 47 Ru -0.00041 0.01145 -2.39709 48 Ru -0.01276 0.01779 -0.28904 49 Ru -0.01785 0.05429 -0.13376 50 Ru 0.06968 -0.10743 -0.00517 51 Ru 0.01391 -0.00542 0.18297 52 Ru 0.20555 0.37763 0.14695 53 Ru -0.00145 -0.24648 -0.31277 54 Ru -0.00275 -0.00012 1.66223 55 Ru 0.00710 -0.02026 -2.35278 56 Ru 0.02042 -0.12944 0.15682 57 Ru -0.00057 -0.01289 -0.14844 58 Ru -0.02150 -0.11060 -0.11312 59 Ru 0.03787 -0.08401 -0.13465 60 Ru -0.53551 0.00605 0.32145 61 Ru 0.00045 -0.00415 1.64658 62 Ru 0.00149 0.00507 -2.38069 63 Ru 0.00642 -0.01653 0.07225 64 Ru 0.01274 -0.02967 -0.21210 65 Ru -0.08131 0.01043 -0.28808 66 Ru -0.03249 0.15071 0.10353 67 Ru -0.47565 0.14109 -0.18704 68 O 0.93784 0.51436 -1.11092 69 O 0.04756 -0.01341 -0.01794 70 O 0.26896 -0.12273 -0.06292 71 Ti -0.15830 -0.21298 -0.25223 72 Ti -0.11110 -0.09901 0.32496 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.202751 -0.012891 20.134173 ( 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 0.057822 -0.065315 23.415279 ( 0.0000, 0.0000, 0.0000) 9 O 3.187944 -0.048862 22.766467 ( 0.0000, 0.0000, 0.0000) 10 O 1.247699 1.552522 21.466242 ( 0.0000, 0.0000, 0.0000) 11 O 5.178907 1.540416 21.477907 ( 0.0000, 0.0000, 0.0000) 12 O 0.007951 -0.102955 25.742285 ( 0.0000, 0.0000, 0.0000) 13 O 4.388787 1.576298 24.668642 ( 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 3.219791 3.066446 20.168093 ( 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 0.082172 3.100721 23.482269 ( 0.0000, 0.0000, 0.0000) 23 O 3.221729 3.052217 22.647254 ( 0.0000, 0.0000, 0.0000) 24 O 1.279409 4.639459 21.419084 ( 0.0000, 0.0000, 0.0000) 25 O 5.176820 4.665113 21.467552 ( 0.0000, 0.0000, 0.0000) 26 O -0.171146 2.896616 26.128958 ( 0.0000, 0.0000, 0.0000) 27 O 4.453986 4.668378 24.717187 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.206598 6.193025 20.160806 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.119115 6.274714 23.384088 ( 0.0000, 0.0000, 0.0000) 37 O 3.190761 6.185061 22.648961 ( 0.0000, 0.0000, 0.0000) 38 O 1.263760 7.767878 21.392289 ( 0.0000, 0.0000, 0.0000) 39 O 5.160473 7.761095 21.440775 ( 0.0000, 0.0000, 0.0000) 40 O 0.049853 6.139535 25.969121 ( 0.0000, 0.0000, 0.0000) 41 O 4.488128 7.578840 24.683249 ( 0.0000, 0.0000, 0.0000) 42 O 2.040862 7.601171 24.841517 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.011853 -0.011867 21.470968 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210567 1.479276 21.431726 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200908 -0.098071 24.860241 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.020244 1.515134 24.770630 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025456 3.107301 21.495604 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.219524 4.627275 21.378565 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.184747 3.092212 24.509341 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.030141 6.219578 21.475436 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210734 7.780179 21.388283 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.091404 7.639323 24.754828 ( 0.0000, 0.0000, 0.0000) 68 O 1.979834 4.522375 25.223925 ( 0.0000, 0.0000, 0.0000) 69 O 3.333661 -0.066735 26.559499 ( 0.0000, 0.0000, 0.0000) 70 O 1.958204 1.514549 24.745095 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.281795 6.131364 24.498907 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.028905 4.456881 25.138674 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:08:53 -2.47 +inf -528.620051 3 1 iter: 2 14:09:47 -2.28 -2.52 -541.739825 3 1 iter: 3 14:10:41 -2.48 -1.56 -528.515475 4 1 iter: 4 14:11:35 -3.37 -2.88 -528.498789 3 1 iter: 5 14:12:29 -3.75 -3.10 -528.485869 3 1 iter: 6 14:13:23 -4.07 -3.24 -528.484513 3 1 iter: 7 14:14:17 -4.67 -3.31 -528.482456 3 1 iter: 8 14:15:11 -4.52 -3.49 -528.480656 3 1 iter: 9 14:16:05 -4.78 -3.62 -528.479758 2 1 iter: 10 14:17:00 -4.98 -3.75 -528.482352 3 1 iter: 11 14:17:54 -5.19 -3.48 -528.478684 3 1 iter: 12 14:18:48 -5.28 -3.78 -528.479520 3 1 iter: 13 14:19:42 -5.56 -3.70 -528.478969 2 1 iter: 14 14:20:36 -5.92 -3.96 -528.479045 2 1 iter: 15 14:21:30 -6.31 -4.07 -528.479100 2 1 iter: 16 14:22:24 -6.19 -3.99 -528.480037 3 1 iter: 17 14:23:19 -6.48 -3.94 -528.479108 3 1 iter: 18 14:24:13 -6.97 -4.40 -528.479275 2 1 iter: 19 14:25:07 -6.98 -4.39 -528.479202 2 1 iter: 20 14:26:01 -6.82 -4.51 -528.479384 2 1 iter: 21 14:26:55 -6.85 -4.41 -528.479340 2 1 iter: 22 14:27:49 -6.95 -4.80 -528.479393 2 1 iter: 23 14:28:43 -7.03 -4.61 -528.479170 2 1 iter: 24 14:29:37 -7.39 -4.80 -528.479333 2 1 iter: 25 14:30:31 -7.75 -4.80 -528.479270 2 1 Converged after 25 iterations. Dipole moment: (-70.748959, -16.831412, -0.213402) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +404.964672 Potential: -568.607838 External: +0.000000 XC: -387.930603 Entropy (-ST): -1.610793 Local: +23.899894 -------------------------- Free energy: -529.284667 Extrapolated: -528.479270 Dipole-layer corrected work functions: 5.683402, 6.330846 eV Fermi level: -6.00712 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.14291 0.53028 0 334 -6.05575 0.41282 0 335 -6.03065 0.37236 0 336 -5.94177 0.22812 1 333 -6.09880 0.47625 1 334 -6.01645 0.34887 1 335 -5.98988 0.30467 1 336 -5.95990 0.25606 No gap Forces in eV/Ang: 0 O 0.00397 0.00509 -0.31585 1 O 0.00314 -0.00977 0.50501 2 O -0.45586 -0.00482 -0.66093 3 O 0.45518 -0.00433 -0.66334 4 O 0.09986 -0.07178 0.21997 5 O -0.00892 0.04401 0.59923 6 O 0.01925 -0.00838 -0.08355 7 O -0.00799 0.00236 -0.05528 8 O -0.08264 -0.02760 0.06509 9 O -0.01914 -0.03524 0.15428 10 O 0.00970 -0.19736 -0.12044 11 O 0.02936 0.02383 0.02693 12 O -0.10396 -0.03558 0.07003 13 O 0.41533 -0.45628 -0.15844 14 O 0.00104 -0.01271 -0.37330 15 O -0.00602 0.02265 0.47705 16 O -0.45250 0.00586 -0.66435 17 O 0.45184 0.00720 -0.66474 18 O -0.01128 0.02994 -0.06376 19 O -0.00648 -0.04496 0.81738 20 O -0.02591 -0.03046 -0.03690 21 O 0.03819 -0.03870 -0.01924 22 O -0.19944 -0.12216 0.34238 23 O -0.12989 0.32234 0.06363 24 O -0.13749 0.07056 0.04395 25 O -0.00312 -0.12091 -0.00881 26 O 0.29157 0.78724 -0.25985 27 O 0.26069 -0.17932 0.19333 28 O -0.00037 -0.00837 -0.35461 29 O -0.00562 -0.01136 0.43033 30 O -0.45210 0.00077 -0.66640 31 O 0.45551 -0.00021 -0.66656 32 O 0.03284 0.06363 -0.03098 33 O -0.00436 -0.03924 0.63714 34 O 0.00487 -0.03169 -0.04001 35 O -0.00914 -0.02959 -0.03756 36 O 0.01405 -0.00637 0.05550 37 O -0.05794 -0.00421 0.42995 38 O 0.12609 0.04753 -0.00273 39 O 0.00049 -0.02952 -0.08310 40 O -0.29487 -0.12086 0.18777 41 O -0.44084 0.16545 0.26368 42 O -0.13858 0.20394 -0.09066 43 O -0.00272 0.00073 1.42689 44 O 0.00230 0.01930 1.41406 45 O -0.00103 0.00366 1.41470 46 Ru -0.00028 -0.00042 1.63108 47 Ru 0.00060 0.01218 -2.39982 48 Ru -0.01037 0.01625 -0.27087 49 Ru -0.01880 0.05754 -0.13647 50 Ru 0.07093 -0.10546 -0.00914 51 Ru 0.01243 -0.00755 0.17745 52 Ru 0.21251 0.38081 0.13318 53 Ru -0.00053 -0.25116 -0.32403 54 Ru -0.00260 0.00031 1.66206 55 Ru 0.00672 -0.02093 -2.35667 56 Ru 0.02206 -0.12975 0.15678 57 Ru -0.00114 -0.01469 -0.15218 58 Ru -0.02341 -0.10502 -0.11702 59 Ru 0.03657 -0.08568 -0.13230 60 Ru -0.53240 0.00446 0.32911 61 Ru 0.00038 -0.00487 1.64623 62 Ru 0.00162 0.00449 -2.38327 63 Ru 0.00541 -0.01632 0.07402 64 Ru 0.01087 -0.02763 -0.21549 65 Ru -0.07955 0.00760 -0.28549 66 Ru -0.03493 0.15189 0.09414 67 Ru -0.48604 0.14785 -0.18891 68 O 0.99594 0.34890 -1.03460 69 O 0.03548 0.01438 -0.02431 70 O 0.26383 -0.14438 -0.05508 71 Ti -0.17893 -0.20362 -0.28693 72 Ti -0.17869 -0.07293 0.31338 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.203668 -0.013011 20.136108 ( 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 0.057055 -0.066212 23.415192 ( 0.0000, 0.0000, 0.0000) 9 O 3.189469 -0.047636 22.766860 ( 0.0000, 0.0000, 0.0000) 10 O 1.248208 1.550919 21.466998 ( 0.0000, 0.0000, 0.0000) 11 O 5.178537 1.539588 21.477609 ( 0.0000, 0.0000, 0.0000) 12 O 0.010812 -0.104348 25.742473 ( 0.0000, 0.0000, 0.0000) 13 O 4.390333 1.572337 24.669429 ( 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 3.219906 3.066184 20.167730 ( 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 0.077276 3.095311 23.480722 ( 0.0000, 0.0000, 0.0000) 23 O 3.217443 3.053771 22.647749 ( 0.0000, 0.0000, 0.0000) 24 O 1.278529 4.638989 21.419389 ( 0.0000, 0.0000, 0.0000) 25 O 5.176811 4.663888 21.468396 ( 0.0000, 0.0000, 0.0000) 26 O -0.170455 2.898291 26.129782 ( 0.0000, 0.0000, 0.0000) 27 O 4.454717 4.666477 24.722053 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.206911 6.193507 20.160879 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.116846 6.276876 23.381719 ( 0.0000, 0.0000, 0.0000) 37 O 3.189539 6.182007 22.649669 ( 0.0000, 0.0000, 0.0000) 38 O 1.264274 7.767158 21.392608 ( 0.0000, 0.0000, 0.0000) 39 O 5.160179 7.760524 21.439684 ( 0.0000, 0.0000, 0.0000) 40 O 0.049287 6.141546 25.968494 ( 0.0000, 0.0000, 0.0000) 41 O 4.486548 7.576950 24.683940 ( 0.0000, 0.0000, 0.0000) 42 O 2.041582 7.602032 24.838277 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.011981 -0.012820 21.470453 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210751 1.479916 21.433506 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.204323 -0.100173 24.864138 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.019866 1.513881 24.770055 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.025179 3.105486 21.496114 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.219222 4.626834 21.378302 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186067 3.093441 24.508726 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.029966 6.218963 21.474464 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210986 7.779775 21.390041 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.090035 7.638709 24.752850 ( 0.0000, 0.0000, 0.0000) 68 O 1.975878 4.547396 25.192968 ( 0.0000, 0.0000, 0.0000) 69 O 3.333337 -0.069372 26.563691 ( 0.0000, 0.0000, 0.0000) 70 O 1.959788 1.517841 24.746790 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.274285 6.122883 24.498610 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.031135 4.457215 25.139580 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:32:35 -2.42 +inf -528.574880 3 1 iter: 2 14:33:29 -2.77 -2.76 -532.085331 3 1 iter: 3 14:34:23 -3.12 -1.80 -528.600398 3 1 iter: 4 14:35:17 -3.58 -2.68 -528.533883 3 1 iter: 5 14:36:11 -3.96 -3.15 -528.531729 3 1 iter: 6 14:37:05 -4.38 -3.42 -528.529723 3 1 iter: 7 14:37:59 -4.60 -3.46 -528.530420 3 1 iter: 8 14:38:53 -4.76 -3.59 -528.528327 2 1 iter: 9 14:39:48 -4.92 -3.68 -528.529731 2 1 iter: 10 14:40:42 -5.04 -3.46 -528.530802 3 1 iter: 11 14:41:36 -5.21 -3.26 -528.528957 3 1 iter: 12 14:42:30 -5.42 -3.77 -528.527664 3 1 iter: 13 14:43:24 -5.41 -3.98 -528.528165 2 1 iter: 14 14:44:19 -5.54 -3.71 -528.527774 2 1 iter: 15 14:45:13 -5.94 -4.11 -528.527677 2 1 iter: 16 14:46:07 -6.12 -4.05 -528.527778 2 1 iter: 17 14:47:01 -6.44 -4.38 -528.527861 2 1 iter: 18 14:47:55 -7.01 -4.49 -528.527761 2 1 iter: 19 14:48:49 -6.76 -4.39 -528.527891 2 1 iter: 20 14:49:43 -7.16 -4.52 -528.527823 2 1 iter: 21 14:50:37 -7.43 -4.65 -528.527941 2 1 Converged after 21 iterations. Dipole moment: (-70.718943, -16.333722, -0.210622) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +404.935844 Potential: -568.593479 External: +0.000000 XC: -387.953503 Entropy (-ST): -1.609854 Local: +23.888124 -------------------------- Free energy: -529.332868 Extrapolated: -528.527941 Dipole-layer corrected work functions: 5.683157, 6.322167 eV Fermi level: -6.00266 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.14085 0.53286 0 334 -6.05238 0.41454 0 335 -6.02730 0.37419 0 336 -5.93675 0.22730 1 333 -6.09489 0.47700 1 334 -6.01207 0.34900 1 335 -5.98615 0.30587 1 336 -5.95525 0.25577 No gap Forces in eV/Ang: 0 O 0.00411 0.00388 -0.31602 1 O 0.00225 -0.00986 0.50820 2 O -0.45610 -0.00530 -0.66043 3 O 0.45521 -0.00488 -0.66292 4 O 0.09387 -0.07796 0.21096 5 O -0.00726 0.04075 0.59793 6 O 0.01868 -0.00983 -0.08386 7 O -0.00720 0.00100 -0.05343 8 O -0.08031 -0.02836 0.06969 9 O -0.02220 -0.03761 0.14589 10 O 0.00379 -0.18394 -0.12839 11 O 0.02951 0.02297 0.02589 12 O -0.10503 -0.03384 0.05554 13 O 0.40432 -0.45422 -0.16521 14 O 0.00124 -0.01374 -0.37260 15 O -0.00637 0.02271 0.47582 16 O -0.45239 0.00621 -0.66399 17 O 0.45197 0.00751 -0.66453 18 O -0.01420 0.02897 -0.06304 19 O -0.00450 -0.04998 0.81843 20 O -0.02583 -0.03013 -0.03674 21 O 0.03786 -0.03839 -0.01850 22 O -0.20406 -0.12293 0.34332 23 O -0.09796 0.28472 0.05610 24 O -0.13637 0.06695 0.04169 25 O -0.00836 -0.11515 -0.01715 26 O 0.33851 0.78848 -0.26815 27 O 0.29857 -0.19307 0.21905 28 O 0.00002 -0.00832 -0.35495 29 O -0.00491 -0.01005 0.42879 30 O -0.45245 0.00091 -0.66587 31 O 0.45552 -0.00001 -0.66615 32 O 0.03172 0.06063 -0.02899 33 O -0.00440 -0.04261 0.63417 34 O 0.00421 -0.03042 -0.04026 35 O -0.00764 -0.02867 -0.03592 36 O -0.00194 -0.00337 0.04663 37 O -0.05850 0.01187 0.41583 38 O 0.12302 0.04888 -0.00253 39 O 0.00136 -0.02909 -0.07691 40 O -0.31614 -0.12037 0.20041 41 O -0.43691 0.19664 0.26547 42 O -0.12369 0.21360 -0.09550 43 O -0.00265 -0.00010 1.42680 44 O 0.00206 0.01870 1.41483 45 O -0.00089 0.00516 1.41566 46 Ru -0.00018 -0.00092 1.63125 47 Ru 0.00170 0.01133 -2.39837 48 Ru -0.00808 0.01418 -0.24856 49 Ru -0.01977 0.05983 -0.13643 50 Ru 0.07107 -0.10009 -0.01036 51 Ru 0.01011 -0.01169 0.16718 52 Ru 0.20156 0.37839 0.13564 53 Ru 0.00843 -0.24921 -0.31467 54 Ru -0.00245 -0.00025 1.66214 55 Ru 0.00618 -0.02112 -2.35473 56 Ru 0.02327 -0.13082 0.15742 57 Ru -0.00170 -0.01673 -0.15288 58 Ru -0.02629 -0.08997 -0.12308 59 Ru 0.03838 -0.08625 -0.13562 60 Ru -0.51053 -0.03324 0.35619 61 Ru 0.00029 -0.00389 1.64630 62 Ru 0.00169 0.00498 -2.38265 63 Ru 0.00421 -0.01489 0.07836 64 Ru 0.00897 -0.02510 -0.21708 65 Ru -0.08028 0.00808 -0.27803 66 Ru -0.03716 0.14944 0.08729 67 Ru -0.49466 0.16055 -0.17297 68 O 0.99720 0.30774 -1.00463 69 O 0.01884 0.03596 -0.03693 70 O 0.25368 -0.13263 -0.03795 71 Ti -0.18330 -0.18744 -0.33337 72 Ti -0.25785 -0.06164 0.31188 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O OTi O Ti O O O O Ru RuO O Ru ORu O Ru O O O Ru O RuO O O Ou Ru O O Ru 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 3.204567 -0.013228 20.137954 ( 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 0.056145 -0.067033 23.415144 ( 0.0000, 0.0000, 0.0000) 9 O 3.190887 -0.046356 22.767117 ( 0.0000, 0.0000, 0.0000) 10 O 1.248670 1.549436 21.467588 ( 0.0000, 0.0000, 0.0000) 11 O 5.178175 1.538790 21.477078 ( 0.0000, 0.0000, 0.0000) 12 O 0.013534 -0.105828 25.742547 ( 0.0000, 0.0000, 0.0000) 13 O 4.391935 1.567879 24.669642 ( 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 3.219963 3.065894 20.167226 ( 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 0.072264 3.089801 23.479465 ( 0.0000, 0.0000, 0.0000) 23 O 3.213586 3.054958 22.648029 ( 0.0000, 0.0000, 0.0000) 24 O 1.277600 4.638471 21.419849 ( 0.0000, 0.0000, 0.0000) 25 O 5.176811 4.662665 21.469112 ( 0.0000, 0.0000, 0.0000) 26 O -0.168935 2.900235 26.130831 ( 0.0000, 0.0000, 0.0000) 27 O 4.456321 4.664062 24.727045 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.207200 6.193998 20.160958 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.114558 6.279220 23.379299 ( 0.0000, 0.0000, 0.0000) 37 O 3.188125 6.178881 22.650308 ( 0.0000, 0.0000, 0.0000) 38 O 1.264834 7.766552 21.392900 ( 0.0000, 0.0000, 0.0000) 39 O 5.159858 7.760012 21.438491 ( 0.0000, 0.0000, 0.0000) 40 O 0.048297 6.143594 25.968208 ( 0.0000, 0.0000, 0.0000) 41 O 4.484395 7.574975 24.684836 ( 0.0000, 0.0000, 0.0000) 42 O 2.042110 7.602920 24.834853 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012134 -0.013688 21.469871 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210933 1.480482 21.435176 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207429 -0.102267 24.868197 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.019241 1.512602 24.769595 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.024862 3.103816 21.496593 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.218933 4.626325 21.377883 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188103 3.094279 24.508553 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.029807 6.218426 21.473495 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211227 7.779362 21.391749 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.088138 7.638103 24.751090 ( 0.0000, 0.0000, 0.0000) 68 O 1.972117 4.572094 25.161730 ( 0.0000, 0.0000, 0.0000) 69 O 3.332691 -0.071520 26.567928 ( 0.0000, 0.0000, 0.0000) 70 O 1.961451 1.521562 24.748608 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.266320 6.113965 24.497644 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.033403 4.457337 25.140823 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:52:42 -2.41 +inf -528.647558 3 1 iter: 2 14:53:36 -2.55 -2.67 -534.561543 3 1 iter: 3 14:54:30 -2.70 -1.72 -528.649975 2 1 iter: 4 14:55:24 -3.48 -2.67 -528.599793 3 1 iter: 5 14:56:19 -4.23 -2.87 -528.582007 3 1 iter: 6 14:57:13 -4.38 -3.34 -528.576603 3 1 iter: 7 14:58:07 -4.78 -3.40 -528.575648 3 1 iter: 8 14:59:01 -4.52 -3.58 -528.574135 3 1 iter: 9 14:59:55 -4.80 -3.63 -528.573385 2 1 iter: 10 15:00:49 -4.99 -3.74 -528.575056 3 1 iter: 11 15:01:43 -5.18 -3.36 -528.574107 3 1 iter: 12 15:02:37 -5.24 -3.74 -528.572849 3 1 iter: 13 15:03:31 -5.43 -3.59 -528.572891 3 1