___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node509.cluster Date: Fri Dec 10 02:14:58 2021 Arch: x86_64 Pid: 5478 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization Reference energy: -2860173.913566 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.82 MiB Calculator: 226.92 MiB Density: 6.14 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 219.50 MiB Arrays psit_nG: 144.14 MiB Eigensolver: 74.30 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 410 Bands to converge: occupied states only Number of valence electrons: 676 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197950 0.003251 20.154529 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.006257 0.012943 23.367535 ( 0.0000, 0.0000, 0.0000) 9 O 3.202266 -0.003967 22.763319 ( 0.0000, 0.0000, 0.0000) 10 O 1.254042 1.550239 21.410432 ( 0.0000, 0.0000, 0.0000) 11 O 5.143277 1.548858 21.410349 ( 0.0000, 0.0000, 0.0000) 12 O -0.002205 0.025451 25.677676 ( 0.0000, 0.0000, 0.0000) 13 O 4.422123 1.574287 24.664941 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197346 3.112526 20.174220 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007894 3.036852 23.348948 ( 0.0000, 0.0000, 0.0000) 23 O 3.203644 3.111595 22.720357 ( 0.0000, 0.0000, 0.0000) 24 O 1.232642 4.667825 21.437676 ( 0.0000, 0.0000, 0.0000) 25 O 5.162942 4.667977 21.430457 ( 0.0000, 0.0000, 0.0000) 26 O -0.000868 3.064025 25.947127 ( 0.0000, 0.0000, 0.0000) 27 O 4.448553 4.627172 24.708974 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198301 6.222498 20.177018 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.008552 6.314846 23.372080 ( 0.0000, 0.0000, 0.0000) 37 O 3.201654 6.234317 22.541598 ( 0.0000, 0.0000, 0.0000) 38 O 1.235567 7.786646 21.410038 ( 0.0000, 0.0000, 0.0000) 39 O 5.161566 7.786029 21.407110 ( 0.0000, 0.0000, 0.0000) 40 O -0.000742 6.250900 25.933079 ( 0.0000, 0.0000, 0.0000) 41 O 4.418377 7.769321 24.752075 ( 0.0000, 0.0000, 0.0000) 42 O 1.965268 7.767692 24.741988 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000111 0.009616 21.411844 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198898 1.545682 21.474577 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191747 -0.038313 24.911265 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.004289 1.612307 24.656269 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000034 3.103618 21.428081 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198575 4.658458 21.457124 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191570 3.122447 24.905450 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000264 6.228886 21.448070 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199311 7.801627 21.457230 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005213 7.771230 24.682147 ( 0.0000, 0.0000, 0.0000) 68 O 3.170398 6.138070 26.825071 ( 0.0000, 0.0000, 0.0000) 69 O 3.171779 3.035810 26.580310 ( 0.0000, 0.0000, 0.0000) 70 O 3.180843 0.132921 26.589398 ( 0.0000, 0.0000, 0.0000) 71 O 1.964335 1.572052 24.644869 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.190249 6.157329 25.183435 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001506 4.659160 25.025976 ( 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 02:16:51 +0.45 +inf -687.146046 3 1 iter: 2 02:17:46 +1.82 -1.02 -1936.372521 35 1 iter: 3 02:18:41 +0.12 -0.63 -579.998184 38 1 iter: 4 02:19:36 +1.10 -1.12 -648.429605 34 1 iter: 5 02:20:30 +1.02 -1.08 -600.164297 4 1 iter: 6 02:21:25 +0.42 -1.18 -582.616620 37 1 iter: 7 02:22:20 -0.60 -1.25 -564.288984 34 1 iter: 8 02:23:15 -0.71 -1.24 -538.514484 38 1 iter: 9 02:24:10 -0.35 -1.41 -542.209553 37 1 iter: 10 02:25:04 -0.72 -1.40 -534.583656 36 1 iter: 11 02:25:59 -0.99 -1.49 -534.411629 4 1 iter: 12 02:26:54 -1.13 -1.50 -534.134037 36 1 iter: 13 02:27:48 -1.32 -1.54 -537.751268 35 1 iter: 14 02:28:43 -1.43 -1.48 -532.436708 3 1 iter: 15 02:29:38 -1.53 -1.64 -531.838112 3 1 iter: 16 02:30:33 -1.87 -1.75 -533.274279 4 1 iter: 17 02:31:28 -1.96 -1.72 -534.430176 3 1 iter: 18 02:32:22 -2.25 -1.71 -532.039139 3 1 iter: 19 02:33:17 -2.36 -1.91 -531.650536 4 1 iter: 20 02:34:12 -2.33 -2.06 -531.498211 4 1 iter: 21 02:35:06 -2.60 -2.20 -531.291729 4 1 iter: 22 02:36:01 -2.98 -2.43 -531.254326 3 1 iter: 23 02:36:55 -3.21 -2.47 -531.282064 3 1 iter: 24 02:37:51 -3.37 -2.50 -531.222792 3 1 iter: 25 02:38:45 -3.50 -2.53 -531.249826 3 1 iter: 26 02:39:41 -3.52 -2.60 -531.192845 3 1 iter: 27 02:40:35 -3.45 -2.85 -531.181911 3 1 iter: 28 02:41:30 -3.84 -3.05 -531.175416 2 1 iter: 29 02:42:24 -4.32 -3.11 -531.175842 2 1 iter: 30 02:43:19 -4.63 -3.14 -531.199058 2 1 iter: 31 02:44:13 -4.72 -2.94 -531.177652 2 1 iter: 32 02:45:08 -5.01 -3.21 -531.176319 3 1 iter: 33 02:46:03 -5.20 -3.24 -531.180173 3 1 iter: 34 02:46:58 -5.10 -3.30 -531.179152 3 1 iter: 35 02:47:53 -5.06 -3.43 -531.178888 2 1 iter: 36 02:48:47 -5.31 -3.59 -531.184016 2 1 iter: 37 02:49:42 -5.64 -3.40 -531.179247 2 1 iter: 38 02:50:36 -5.72 -3.69 -531.176396 3 1 iter: 39 02:51:31 -5.75 -3.58 -531.179167 3 1 iter: 40 02:52:26 -5.86 -3.83 -531.178663 2 1 iter: 41 02:53:21 -5.86 -3.95 -531.178054 2 1 iter: 42 02:54:16 -6.21 -3.93 -531.179371 2 1 iter: 43 02:55:11 -6.38 -3.97 -531.178507 2 1 iter: 44 02:56:05 -6.01 -4.09 -531.176805 2 1 iter: 45 02:57:00 -6.27 -3.87 -531.178784 3 1 iter: 46 02:57:55 -6.52 -4.22 -531.178616 2 1 iter: 47 02:58:49 -6.73 -4.29 -531.178410 2 1 iter: 48 02:59:44 -6.89 -4.33 -531.178872 2 1 iter: 49 03:00:39 -7.22 -4.17 -531.178440 2 1 iter: 50 03:01:34 -7.27 -4.38 -531.178119 2 1 iter: 51 03:02:28 -7.29 -4.37 -531.178997 2 1 iter: 52 03:03:23 -7.26 -4.27 -531.178609 2 1 iter: 53 03:04:17 -7.39 -4.46 -531.178423 2 1 iter: 54 03:05:12 -7.57 -4.60 -531.178484 2 1 Converged after 54 iterations. Dipole moment: (-58.051204, -56.685099, -0.509450) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +402.297349 Potential: -568.517056 External: +0.000000 XC: -388.241695 Entropy (-ST): -1.639874 Local: +24.102855 -------------------------- Free energy: -531.998421 Extrapolated: -531.178484 Dipole-layer corrected work functions: 5.685802, 7.231431 eV Fermi level: -6.45862 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56388 0.49418 0 337 -6.49082 0.38654 0 338 -6.47719 0.36419 0 339 -6.41097 0.25540 1 336 -6.52999 0.44749 1 337 -6.49410 0.39185 1 338 -6.45426 0.32607 1 339 -6.41685 0.26472 No gap Forces in eV/Ang: 0 O -0.00153 -0.01289 -0.29578 1 O -0.00285 -0.00458 0.51469 2 O -0.45744 -0.00244 -0.66565 3 O 0.45995 -0.00085 -0.66454 4 O 0.00412 0.02144 0.05902 5 O 0.00202 0.05167 0.25287 6 O 0.01148 0.01572 -0.06807 7 O -0.01237 0.01171 -0.07247 8 O 0.04004 -0.05332 -0.09062 9 O -0.02900 0.03184 -0.01190 10 O -0.03246 0.02063 0.01339 11 O 0.03886 0.03234 0.02690 12 O -0.04934 -0.03716 0.04178 13 O 0.41321 -0.28755 -0.59632 14 O -0.00331 0.00496 -0.35624 15 O 0.00044 0.00465 0.50250 16 O -0.45170 -0.00398 -0.65867 17 O 0.45162 -0.00538 -0.65907 18 O -0.00810 -0.02191 0.04903 19 O 0.00738 -0.02966 0.42682 20 O -0.04477 -0.00681 -0.03522 21 O 0.04117 -0.00022 -0.03535 22 O 0.28173 0.49470 0.31954 23 O -0.21127 0.31938 0.32771 24 O 0.03256 0.00755 0.05041 25 O 0.00231 -0.00323 0.03605 26 O 0.46329 0.92094 -0.06888 27 O 0.08577 0.42165 0.28047 28 O -0.00269 0.01101 -0.35451 29 O 0.00013 -0.00689 0.53055 30 O -0.45611 0.00738 -0.65898 31 O 0.45900 0.00744 -0.65710 32 O -0.02217 0.00751 0.03970 33 O 0.01663 0.00806 0.45631 34 O -0.02736 -0.00243 -0.04677 35 O 0.02313 -0.00541 -0.04824 36 O 0.35102 -0.45440 0.38843 37 O -0.14714 -0.12172 0.49642 38 O 0.00005 -0.02121 0.00215 39 O -0.00967 -0.01749 0.01261 40 O 0.55762 -0.98388 -0.02897 41 O -0.20266 -0.50988 0.17454 42 O 0.08102 -0.39190 -0.03470 43 O -0.00098 0.00613 1.44532 44 O 0.00096 -0.00443 1.42453 45 O -0.00047 -0.00290 1.39741 46 Ru 0.00021 -0.00184 1.62897 47 Ru -0.00130 0.01957 -2.40368 48 Ru 0.00905 0.06578 0.22136 49 Ru 0.00948 0.05339 -0.36795 50 Ru -0.01393 0.00193 0.02626 51 Ru -0.04644 -0.05782 -0.01794 52 Ru -0.04174 0.23551 -0.17825 53 Ru -0.27561 -0.49689 -0.01072 54 Ru -0.00048 0.00047 1.65097 55 Ru -0.00094 0.03838 -2.36831 56 Ru 0.00002 -0.07147 0.35426 57 Ru 0.00919 0.04454 -0.30466 58 Ru -0.02585 -0.06734 -0.23476 59 Ru 0.07285 -0.10016 -0.29938 60 Ru 0.25715 -0.97979 0.41522 61 Ru -0.00098 0.00080 1.64546 62 Ru -0.00307 -0.05930 -2.39200 63 Ru 0.00211 0.04310 0.31746 64 Ru 0.00763 -0.10163 -0.32830 65 Ru -0.05190 0.06083 -0.32522 66 Ru 0.02335 0.10305 -0.13337 67 Ru 0.00012 0.72732 -0.17314 68 O -0.08453 -0.15574 -0.56067 69 O -0.57312 0.74490 0.05604 70 O -0.02552 -0.03742 0.13875 71 O -0.05330 -0.01807 -0.03012 72 Ti 0.83936 0.96100 0.24053 73 Ti -1.71126 -0.26079 -0.29174 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti OTi O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.198009 0.003557 20.155372 ( 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 -0.005685 0.012181 23.366240 ( 0.0000, 0.0000, 0.0000) 9 O 3.201851 -0.003512 22.763149 ( 0.0000, 0.0000, 0.0000) 10 O 1.253578 1.550534 21.410623 ( 0.0000, 0.0000, 0.0000) 11 O 5.143832 1.549320 21.410733 ( 0.0000, 0.0000, 0.0000) 12 O -0.002910 0.024921 25.678273 ( 0.0000, 0.0000, 0.0000) 13 O 4.428026 1.570179 24.656422 ( 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 3.197230 3.112213 20.174920 ( 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 -0.003869 3.043919 23.353513 ( 0.0000, 0.0000, 0.0000) 23 O 3.200625 3.116157 22.725039 ( 0.0000, 0.0000, 0.0000) 24 O 1.233107 4.667933 21.438396 ( 0.0000, 0.0000, 0.0000) 25 O 5.162975 4.667931 21.430972 ( 0.0000, 0.0000, 0.0000) 26 O 0.005750 3.077181 25.946143 ( 0.0000, 0.0000, 0.0000) 27 O 4.449778 4.633195 24.712981 ( 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 3.197984 6.222606 20.177585 ( 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 -0.003537 6.308354 23.377629 ( 0.0000, 0.0000, 0.0000) 37 O 3.199552 6.232578 22.548690 ( 0.0000, 0.0000, 0.0000) 38 O 1.235568 7.786343 21.410069 ( 0.0000, 0.0000, 0.0000) 39 O 5.161428 7.785779 21.407290 ( 0.0000, 0.0000, 0.0000) 40 O 0.007224 6.236844 25.932665 ( 0.0000, 0.0000, 0.0000) 41 O 4.415482 7.762037 24.754569 ( 0.0000, 0.0000, 0.0000) 42 O 1.966425 7.762094 24.741492 ( 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 -0.000088 0.009644 21.412219 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198235 1.544856 21.474321 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191151 -0.034949 24.908719 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008227 1.605209 24.656115 ( 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 -0.000404 3.102656 21.424727 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199615 4.657027 21.452847 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195244 3.108450 24.911381 ( 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 -0.001006 6.229755 21.443424 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199645 7.803100 21.455324 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.005212 7.781621 24.679673 ( 0.0000, 0.0000, 0.0000) 68 O 3.169190 6.135845 26.817062 ( 0.0000, 0.0000, 0.0000) 69 O 3.163592 3.046452 26.581110 ( 0.0000, 0.0000, 0.0000) 70 O 3.180479 0.132386 26.591380 ( 0.0000, 0.0000, 0.0000) 71 O 1.963574 1.571793 24.644439 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.202240 6.171058 25.186872 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.025952 4.655435 25.021808 ( 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 03:07:22 -1.98 +inf -531.505924 4 1 iter: 2 03:08:17 -2.44 -2.63 -534.395744 4 1 iter: 3 03:09:12 -2.81 -1.80 -531.652265 4 1 iter: 4 03:10:07 -3.24 -2.37 -531.377456 3 1 iter: 5 03:11:02 -3.85 -2.77 -531.352078 3 1 iter: 6 03:11:56 -3.99 -3.09 -531.344840 3 1 iter: 7 03:12:51 -4.07 -3.26 -531.342583 3 1 iter: 8 03:13:46 -4.36 -3.27 -531.358646 3 1 iter: 9 03:14:41 -4.69 -3.19 -531.344375 3 1 iter: 10 03:15:36 -4.78 -3.53 -531.353105 3 1 iter: 11 03:16:31 -4.79 -3.30 -531.344105 3 1 iter: 12 03:17:26 -5.07 -3.47 -531.347278 3 1 iter: 13 03:18:21 -5.46 -3.53 -531.347182 3 1 iter: 14 03:19:16 -5.81 -3.70 -531.345611 2 1 iter: 15 03:20:11 -5.93 -3.96 -531.345313 2 1 iter: 16 03:21:06 -6.23 -4.04 -531.345666 2 1 iter: 17 03:22:01 -6.32 -4.03 -531.344034 2 1 iter: 18 03:22:55 -6.56 -4.04 -531.344625 2 1 iter: 19 03:23:51 -6.67 -4.18 -531.345434 2 1 iter: 20 03:24:46 -6.61 -4.19 -531.344413 2 1 iter: 21 03:25:41 -6.77 -4.34 -531.344561 2 1 iter: 22 03:26:36 -6.96 -4.55 -531.344592 2 1 iter: 23 03:27:31 -7.06 -4.60 -531.344338 2 1 iter: 24 03:28:25 -7.06 -4.42 -531.344600 2 1 iter: 25 03:29:21 -7.35 -4.82 -531.345366 2 1 iter: 26 03:30:16 -7.43 -4.41 -531.344641 2 1 Converged after 26 iterations. Dipole moment: (-58.285260, -56.839795, -0.508122) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +404.788011 Potential: -570.605372 External: +0.000000 XC: -388.832106 Entropy (-ST): -1.642158 Local: +24.125905 -------------------------- Free energy: -532.165720 Extrapolated: -531.344641 Dipole-layer corrected work functions: 5.685808, 7.227406 eV Fermi level: -6.45661 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56071 0.49270 0 337 -6.49004 0.38853 0 338 -6.47997 0.37209 0 339 -6.40822 0.25422 1 336 -6.52555 0.44389 1 337 -6.49249 0.39250 1 338 -6.45226 0.32609 1 339 -6.41536 0.26554 No gap Forces in eV/Ang: 0 O -0.00102 -0.01219 -0.29830 1 O -0.00317 -0.00572 0.51354 2 O -0.45701 -0.00273 -0.66305 3 O 0.45985 -0.00080 -0.66213 4 O 0.00732 0.02746 0.03245 5 O -0.00060 0.05099 0.26242 6 O 0.01054 0.01614 -0.06557 7 O -0.01137 0.01163 -0.07056 8 O 0.02203 -0.04909 -0.02513 9 O -0.02614 0.02886 0.00428 10 O -0.03385 0.02249 0.00989 11 O 0.02283 0.04222 0.03491 12 O -0.06351 -0.00045 0.03424 13 O 0.25374 -0.21351 -0.52841 14 O -0.00360 0.00261 -0.35822 15 O 0.00122 0.00571 0.49855 16 O -0.45183 -0.00376 -0.65640 17 O 0.45164 -0.00526 -0.65664 18 O -0.00582 -0.04002 0.02015 19 O 0.00367 -0.03410 0.41195 20 O -0.04625 -0.00757 -0.03176 21 O 0.04220 -0.00015 -0.03341 22 O 0.24235 0.39659 0.22982 23 O -0.16954 0.27213 0.26201 24 O 0.01655 0.00701 -0.00030 25 O 0.00518 -0.00172 0.00661 26 O 0.40503 0.54886 -0.06780 27 O -0.10690 0.28044 0.28064 28 O -0.00306 0.01313 -0.35727 29 O 0.00051 -0.00646 0.52378 30 O -0.45581 0.00722 -0.65665 31 O 0.45878 0.00748 -0.65465 32 O -0.01323 0.01342 0.03501 33 O 0.01220 0.01422 0.43786 34 O -0.02707 -0.00262 -0.04441 35 O 0.02293 -0.00608 -0.04544 36 O 0.31650 -0.30407 0.23931 37 O -0.13946 -0.13225 0.36314 38 O -0.00284 -0.01686 -0.01211 39 O -0.01523 -0.02390 0.00753 40 O 0.51922 -0.65307 -0.09803 41 O -0.08270 -0.31240 0.16089 42 O -0.00829 -0.22424 -0.04470 43 O -0.00095 0.00594 1.44483 44 O 0.00157 -0.00430 1.42395 45 O -0.00076 -0.00315 1.39689 46 Ru -0.00002 -0.00156 1.62716 47 Ru -0.00208 0.01997 -2.40520 48 Ru 0.01040 0.06977 0.21602 49 Ru 0.01016 0.05258 -0.37418 50 Ru 0.00100 -0.00326 -0.02663 51 Ru -0.05055 0.00925 0.02436 52 Ru -0.07499 0.03520 -0.07082 53 Ru -0.09193 -0.06684 0.03617 54 Ru -0.00042 0.00048 1.64997 55 Ru -0.00123 0.03742 -2.36650 56 Ru -0.00150 -0.07424 0.34700 57 Ru 0.01034 0.04190 -0.31652 58 Ru 0.00582 -0.01461 -0.11015 59 Ru 0.03041 -0.01381 -0.12053 60 Ru 0.27738 -0.86786 0.08905 61 Ru -0.00091 0.00049 1.64484 62 Ru -0.00282 -0.05900 -2.39099 63 Ru 0.00004 0.04360 0.31451 64 Ru 0.00903 -0.09880 -0.33580 65 Ru -0.01032 0.01220 -0.13645 66 Ru -0.00091 -0.02721 -0.03809 67 Ru 0.08115 0.06318 -0.03037 68 O -0.09320 -0.11623 -0.09717 69 O -0.52352 0.70189 0.29459 70 O -0.01348 -0.04330 0.00144 71 O -0.00826 -0.05455 -0.02664 72 Ti 0.71700 0.84122 -0.18710 73 Ti -1.42388 -0.10191 -0.42454 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.198181 0.004235 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 -0.005013 0.010886 23.365223 ( 0.0000, 0.0000, 0.0000) 9 O 3.201158 -0.002748 22.763170 ( 0.0000, 0.0000, 0.0000) 10 O 1.252709 1.551106 21.410899 ( 0.0000, 0.0000, 0.0000) 11 O 5.144513 1.550358 21.411593 ( 0.0000, 0.0000, 0.0000) 12 O -0.004476 0.024704 25.679202 ( 0.0000, 0.0000, 0.0000) 13 O 4.435492 1.564232 24.642351 ( 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 3.197066 3.111277 20.175604 ( 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 0.002631 3.054744 23.359970 ( 0.0000, 0.0000, 0.0000) 23 O 3.195999 3.123473 22.732195 ( 0.0000, 0.0000, 0.0000) 24 O 1.233626 4.668118 21.438672 ( 0.0000, 0.0000, 0.0000) 25 O 5.163093 4.667878 21.431308 ( 0.0000, 0.0000, 0.0000) 26 O 0.016571 3.093483 25.944380 ( 0.0000, 0.0000, 0.0000) 27 O 4.448085 4.641251 24.720252 ( 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 3.197592 6.222920 20.178518 ( 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 0.004857 6.299635 23.384664 ( 0.0000, 0.0000, 0.0000) 37 O 3.195895 6.229210 22.558845 ( 0.0000, 0.0000, 0.0000) 38 O 1.235510 7.785882 21.409835 ( 0.0000, 0.0000, 0.0000) 39 O 5.161064 7.785196 21.407514 ( 0.0000, 0.0000, 0.0000) 40 O 0.020892 6.218073 25.930511 ( 0.0000, 0.0000, 0.0000) 41 O 4.412669 7.752838 24.758814 ( 0.0000, 0.0000, 0.0000) 42 O 1.966710 7.755346 24.740390 ( 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 -0.000146 0.009589 21.411824 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196948 1.544721 21.474715 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189394 -0.032917 24.906283 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011636 1.601072 24.656790 ( 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 -0.000430 3.101982 21.421176 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200641 4.656187 21.448724 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202318 3.085337 24.915513 ( 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 -0.001506 6.230343 21.438833 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199757 7.803123 21.453805 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003562 7.786971 24.678088 ( 0.0000, 0.0000, 0.0000) 68 O 3.166824 6.132612 26.811952 ( 0.0000, 0.0000, 0.0000) 69 O 3.149750 3.064879 26.587410 ( 0.0000, 0.0000, 0.0000) 70 O 3.180062 0.131297 26.592185 ( 0.0000, 0.0000, 0.0000) 71 O 1.963108 1.570584 24.643729 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.221503 6.193524 25.184415 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.064453 4.651906 25.011550 ( 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 03:32:25 -1.72 +inf -531.679073 3 1 iter: 2 03:33:20 -2.26 -2.61 -538.476252 4 1 iter: 3 03:34:15 -2.71 -1.64 -531.557116 3 1 iter: 4 03:35:10 -3.28 -2.71 -531.543337 3 1 iter: 5 03:36:05 -3.55 -2.80 -531.530129 3 1 iter: 6 03:37:00 -3.77 -2.95 -531.533347 3 1 iter: 7 03:37:54 -3.82 -2.93 -531.545742 3 1 iter: 8 03:38:49 -4.43 -3.02 -531.533703 2 1 iter: 9 03:39:44 -4.38 -3.25 -531.543659 3 1 iter: 10 03:40:39 -4.40 -3.13 -531.527092 3 1 iter: 11 03:41:33 -4.72 -3.27 -531.527718 2 1 iter: 12 03:42:28 -4.96 -3.43 -531.531957 3 1 iter: 13 03:43:23 -5.24 -3.65 -531.533921 3 1 iter: 14 03:44:18 -5.46 -3.44 -531.529671 3 1 iter: 15 03:45:12 -5.65 -3.83 -531.532314 2 1 iter: 16 03:46:07 -5.96 -3.74 -531.529191 2 1 iter: 17 03:47:02 -6.11 -3.95 -531.529237 2 1 iter: 18 03:47:57 -6.36 -4.05 -531.530666 2 1 iter: 19 03:48:51 -6.43 -4.07 -531.529470 2 1 iter: 20 03:49:46 -6.45 -4.13 -531.529067 2 1 iter: 21 03:50:41 -6.50 -4.07 -531.529599 2 1 iter: 22 03:51:36 -6.48 -4.44 -531.529446 2 1 iter: 23 03:52:30 -6.76 -4.44 -531.529333 2 1 iter: 24 03:53:25 -6.89 -4.38 -531.530798 2 1 iter: 25 03:54:20 -7.10 -4.22 -531.529754 2 1 iter: 26 03:55:15 -7.59 -4.65 -531.529728 2 1 Converged after 26 iterations. Dipole moment: (-58.892569, -56.949370, -0.514564) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +407.562511 Potential: -572.872383 External: +0.000000 XC: -389.511325 Entropy (-ST): -1.649005 Local: +24.115971 -------------------------- Free energy: -532.354230 Extrapolated: -531.529728 Dipole-layer corrected work functions: 5.686005, 7.247149 eV Fermi level: -6.46658 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.55601 0.47318 0 337 -6.50505 0.39667 0 338 -6.49011 0.37238 0 339 -6.41751 0.25316 1 336 -6.53255 0.43947 1 337 -6.50306 0.39347 1 338 -6.46234 0.32628 1 339 -6.42582 0.26634 No gap Forces in eV/Ang: 0 O -0.00023 -0.01158 -0.29784 1 O -0.00376 -0.00775 0.51474 2 O -0.45644 -0.00288 -0.66260 3 O 0.45966 -0.00068 -0.66206 4 O 0.01060 0.02976 0.02416 5 O -0.00349 0.05060 0.26584 6 O 0.00863 0.01676 -0.06330 7 O -0.00952 0.01131 -0.06900 8 O 0.00643 -0.05605 0.01240 9 O -0.02414 0.01916 0.01580 10 O -0.03508 0.02483 0.01281 11 O 0.00774 0.05450 0.04857 12 O -0.07083 0.01547 0.00537 13 O 0.00660 -0.09980 -0.39716 14 O -0.00383 0.00146 -0.35658 15 O 0.00220 0.00720 0.49551 16 O -0.45207 -0.00349 -0.65638 17 O 0.45167 -0.00514 -0.65660 18 O -0.00460 -0.05443 -0.00948 19 O -0.00011 -0.03776 0.39614 20 O -0.04794 -0.00857 -0.02782 21 O 0.04369 -0.00007 -0.03148 22 O 0.20846 0.29976 0.12205 23 O -0.12504 0.26313 0.22148 24 O 0.00891 0.00650 -0.05082 25 O 0.00194 0.00100 -0.01696 26 O 0.34360 0.18084 -0.09589 27 O -0.41175 0.09340 0.19609 28 O -0.00346 0.01405 -0.35623 29 O 0.00067 -0.00572 0.51744 30 O -0.45546 0.00693 -0.65665 31 O 0.45845 0.00733 -0.65460 32 O -0.00135 0.01458 0.03393 33 O 0.00683 0.01890 0.41992 34 O -0.02707 -0.00311 -0.04175 35 O 0.02287 -0.00708 -0.04185 36 O 0.23618 -0.20245 0.03494 37 O -0.11057 -0.12952 0.21718 38 O -0.00114 -0.01426 -0.02198 39 O -0.02070 -0.03418 0.00808 40 O 0.44682 -0.34118 -0.15159 41 O 0.12196 -0.09066 0.11954 42 O -0.08502 -0.01643 -0.04433 43 O -0.00085 0.00492 1.44126 44 O 0.00270 -0.00326 1.42104 45 O -0.00118 -0.00378 1.39410 46 Ru -0.00053 -0.00131 1.62406 47 Ru -0.00336 0.02027 -2.40605 48 Ru 0.01327 0.07664 0.21717 49 Ru 0.01097 0.05162 -0.37960 50 Ru 0.00451 -0.00721 -0.03631 51 Ru -0.05063 0.06514 0.05548 52 Ru -0.11550 -0.18576 -0.03798 53 Ru 0.12975 0.23637 0.09183 54 Ru -0.00033 0.00076 1.64800 55 Ru -0.00163 0.03599 -2.36450 56 Ru -0.00316 -0.07905 0.34320 57 Ru 0.01042 0.03887 -0.32779 58 Ru 0.03272 0.03654 0.00483 59 Ru -0.02314 0.05459 0.05555 60 Ru 0.20618 -0.72981 0.01337 61 Ru -0.00077 -0.00010 1.64306 62 Ru -0.00216 -0.05798 -2.38923 63 Ru -0.00190 0.04447 0.31117 64 Ru 0.01098 -0.09575 -0.34363 65 Ru 0.03223 -0.02628 0.03043 66 Ru -0.02704 -0.12834 0.04502 67 Ru 0.17145 -0.40490 0.11477 68 O -0.08719 -0.07308 -0.00193 69 O -0.45185 0.66310 0.19331 70 O 0.00325 -0.03821 -0.08552 71 O 0.04803 -0.11506 -0.02672 72 Ti 0.54204 0.66545 -0.19832 73 Ti -1.15315 0.05315 -0.56685 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.198409 0.004988 20.157343 ( 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 -0.004495 0.009383 23.364585 ( 0.0000, 0.0000, 0.0000) 9 O 3.200438 -0.002065 22.763337 ( 0.0000, 0.0000, 0.0000) 10 O 1.251758 1.551753 21.411245 ( 0.0000, 0.0000, 0.0000) 11 O 5.145046 1.551642 21.412707 ( 0.0000, 0.0000, 0.0000) 12 O -0.006246 0.024650 25.679785 ( 0.0000, 0.0000, 0.0000) 13 O 4.440099 1.559413 24.629068 ( 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 3.196905 3.110086 20.175944 ( 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 0.009175 3.065094 23.365450 ( 0.0000, 0.0000, 0.0000) 23 O 3.191622 3.131275 22.739388 ( 0.0000, 0.0000, 0.0000) 24 O 1.234094 4.668310 21.438297 ( 0.0000, 0.0000, 0.0000) 25 O 5.163168 4.667859 21.431365 ( 0.0000, 0.0000, 0.0000) 26 O 0.027380 3.106122 25.942067 ( 0.0000, 0.0000, 0.0000) 27 O 4.442043 4.647355 24.726813 ( 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 3.197332 6.223267 20.179512 ( 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 0.012741 6.291538 23.389424 ( 0.0000, 0.0000, 0.0000) 37 O 3.192382 6.225647 22.567801 ( 0.0000, 0.0000, 0.0000) 38 O 1.235478 7.785418 21.409459 ( 0.0000, 0.0000, 0.0000) 39 O 5.160601 7.784426 21.407770 ( 0.0000, 0.0000, 0.0000) 40 O 0.034569 6.202010 25.927508 ( 0.0000, 0.0000, 0.0000) 41 O 4.412494 7.745934 24.762785 ( 0.0000, 0.0000, 0.0000) 42 O 1.966016 7.750916 24.739226 ( 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 -0.000179 0.009478 21.411339 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195570 1.545300 21.475536 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186956 -0.033700 24.903986 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012296 1.600458 24.658269 ( 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 -0.000108 3.101936 21.418873 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201014 4.656164 21.446627 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.208834 3.062368 24.919335 ( 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 -0.001476 6.230480 21.436082 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199527 7.801849 21.453257 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000575 7.786806 24.678316 ( 0.0000, 0.0000, 0.0000) 68 O 3.164383 6.129717 26.807157 ( 0.0000, 0.0000, 0.0000) 69 O 3.135857 3.084177 26.592310 ( 0.0000, 0.0000, 0.0000) 70 O 3.179844 0.130211 26.591973 ( 0.0000, 0.0000, 0.0000) 71 O 1.963372 1.568443 24.642959 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.239801 6.215251 25.182268 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.102265 4.650167 24.998619 ( 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 03:57:24 -1.77 +inf -531.867576 3 1 iter: 2 03:58:19 -2.16 -2.53 -544.734228 3 1 iter: 3 03:59:13 -2.53 -1.53 -531.710260 3 1 iter: 4 04:00:08 -3.20 -2.69 -531.673472 3 1 iter: 5 04:01:03 -3.61 -2.90 -531.681912 3 1 iter: 6 04:01:58 -3.82 -2.80 -531.664469 3 1 iter: 7 04:02:53 -3.76 -3.02 -531.683719 3 1 iter: 8 04:03:47 -4.37 -3.04 -531.680763 2 1 iter: 9 04:04:42 -4.55 -3.12 -531.675361 2 1 iter: 10 04:05:37 -4.52 -3.23 -531.666681 3 1 iter: 11 04:06:32 -4.56 -3.25 -531.689352 3 1 iter: 12 04:07:26 -4.75 -3.04 -531.672469 3 1 iter: 13 04:08:21 -5.04 -3.59 -531.666024 3 1 iter: 14 04:09:16 -5.46 -3.49 -531.669299 3 1 iter: 15 04:10:11 -5.61 -3.88 -531.671373 2 1 iter: 16 04:11:06 -5.87 -3.71 -531.668925 2 1 iter: 17 04:12:00 -6.12 -4.07 -531.668672 2 1 iter: 18 04:12:55 -6.37 -4.05 -531.669804 2 1 iter: 19 04:13:50 -6.01 -4.02 -531.667703 2 1 iter: 20 04:14:45 -6.29 -4.13 -531.668246 2 1 iter: 21 04:15:40 -6.50 -4.22 -531.670089 2 1 iter: 22 04:16:35 -6.50 -3.95 -531.668151 2 1 iter: 23 04:17:29 -6.66 -4.31 -531.668363 2 1 iter: 24 04:18:24 -6.84 -4.52 -531.669102 2 1 iter: 25 04:19:19 -7.28 -4.54 -531.668597 2 1 iter: 26 04:20:13 -7.53 -4.73 -531.668666 2 1 Converged after 26 iterations. Dipole moment: (-59.600306, -56.885370, -0.519611) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +410.757049 Potential: -575.503270 External: +0.000000 XC: -390.209552 Entropy (-ST): -1.655510 Local: +24.114863 -------------------------- Free energy: -532.496421 Extrapolated: -531.668666 Dipole-layer corrected work functions: 5.685559, 7.262014 eV Fermi level: -6.47379 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.55178 0.45711 0 337 -6.51866 0.40689 0 338 -6.48906 0.35874 0 339 -6.42417 0.25230 1 336 -6.53922 0.43866 1 337 -6.50980 0.39271 1 338 -6.47000 0.32703 1 339 -6.43257 0.26560 No gap Forces in eV/Ang: 0 O 0.00029 -0.01085 -0.29710 1 O -0.00425 -0.00943 0.51613 2 O -0.45664 -0.00307 -0.66170 3 O 0.46021 -0.00066 -0.66155 4 O 0.01289 0.03118 0.03810 5 O -0.00584 0.05128 0.26671 6 O 0.00651 0.01718 -0.06148 7 O -0.00763 0.01067 -0.06781 8 O 0.00130 -0.07139 0.03084 9 O -0.02493 0.01078 0.02553 10 O -0.03850 0.02807 0.02225 11 O 0.00385 0.06978 0.06608 12 O -0.07002 0.01818 -0.02154 13 O -0.08873 -0.03084 -0.26674 14 O -0.00376 0.00105 -0.35408 15 O 0.00286 0.00771 0.49351 16 O -0.45291 -0.00353 -0.65589 17 O 0.45229 -0.00518 -0.65617 18 O -0.00474 -0.05653 -0.01940 19 O -0.00250 -0.03807 0.38975 20 O -0.04900 -0.00928 -0.02357 21 O 0.04472 -0.00017 -0.02879 22 O 0.17166 0.26638 0.06388 23 O -0.07460 0.26076 0.19584 24 O 0.00912 0.00749 -0.08815 25 O -0.00748 0.00338 -0.02602 26 O 0.33938 -0.02183 -0.13204 27 O -0.67589 -0.02666 0.12464 28 O -0.00365 0.01426 -0.35357 29 O 0.00061 -0.00450 0.51312 30 O -0.45586 0.00699 -0.65613 31 O 0.45873 0.00742 -0.65411 32 O 0.00860 0.00881 0.04023 33 O 0.00333 0.02004 0.41372 34 O -0.02743 -0.00372 -0.03879 35 O 0.02294 -0.00781 -0.03788 36 O 0.18059 -0.20854 -0.04546 37 O -0.10642 -0.10453 0.11737 38 O 0.00040 -0.01439 -0.02259 39 O -0.02293 -0.04499 0.01747 40 O 0.37411 -0.13229 -0.15710 41 O 0.29414 0.07442 0.08833 42 O -0.11510 0.09826 -0.03184 43 O -0.00076 0.00414 1.44212 44 O 0.00371 -0.00278 1.42249 45 O -0.00152 -0.00417 1.39602 46 Ru -0.00099 -0.00060 1.62382 47 Ru -0.00467 0.02047 -2.40397 48 Ru 0.01615 0.08390 0.22473 49 Ru 0.01189 0.04991 -0.38224 50 Ru -0.00225 -0.00936 -0.01385 51 Ru -0.04342 0.09373 0.06677 52 Ru -0.12021 -0.32265 -0.03835 53 Ru 0.25646 0.34638 0.11607 54 Ru -0.00022 0.00029 1.64856 55 Ru -0.00197 0.03419 -2.36050 56 Ru -0.00413 -0.08366 0.34369 57 Ru 0.00915 0.03649 -0.33305 58 Ru 0.04012 0.06314 0.06700 59 Ru -0.05731 0.08228 0.16833 60 Ru 0.08471 -0.60850 -0.07379 61 Ru -0.00065 -0.00043 1.64363 62 Ru -0.00140 -0.05639 -2.38466 63 Ru -0.00261 0.04497 0.31017 64 Ru 0.01291 -0.09316 -0.34860 65 Ru 0.05300 -0.04204 0.11290 66 Ru -0.04046 -0.17255 0.08723 67 Ru 0.22827 -0.57184 0.18390 68 O -0.08350 -0.05495 0.06901 69 O -0.37757 0.63808 0.09849 70 O 0.01866 -0.03152 -0.13076 71 O 0.10419 -0.17779 -0.01735 72 Ti 0.42480 0.54291 -0.23082 73 Ti -0.68915 0.13488 -0.58208 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O O Ru RuO O O Ru O Ru O O OOu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198718 0.005902 20.158754 ( 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 -0.003966 0.007338 23.364126 ( 0.0000, 0.0000, 0.0000) 9 O 3.199572 -0.001404 22.763699 ( 0.0000, 0.0000, 0.0000) 10 O 1.250575 1.552574 21.411818 ( 0.0000, 0.0000, 0.0000) 11 O 5.145613 1.553422 21.414327 ( 0.0000, 0.0000, 0.0000) 12 O -0.008323 0.024620 25.680005 ( 0.0000, 0.0000, 0.0000) 13 O 4.443902 1.554897 24.615598 ( 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 3.196711 3.108644 20.176180 ( 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 0.016297 3.076784 23.370943 ( 0.0000, 0.0000, 0.0000) 23 O 3.187301 3.140489 22.747478 ( 0.0000, 0.0000, 0.0000) 24 O 1.234658 4.668554 21.437222 ( 0.0000, 0.0000, 0.0000) 25 O 5.163092 4.667877 21.431283 ( 0.0000, 0.0000, 0.0000) 26 O 0.040105 3.117659 25.938700 ( 0.0000, 0.0000, 0.0000) 27 O 4.430351 4.652522 24.733319 ( 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 3.197195 6.223575 20.180799 ( 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 0.021105 6.281813 23.393678 ( 0.0000, 0.0000, 0.0000) 37 O 3.188303 6.221865 22.576702 ( 0.0000, 0.0000, 0.0000) 38 O 1.235469 7.784865 21.409007 ( 0.0000, 0.0000, 0.0000) 39 O 5.160015 7.783330 21.408237 ( 0.0000, 0.0000, 0.0000) 40 O 0.049500 6.186529 25.923876 ( 0.0000, 0.0000, 0.0000) 41 O 4.415254 7.740574 24.766940 ( 0.0000, 0.0000, 0.0000) 42 O 1.964696 7.747632 24.738068 ( 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 -0.000340 0.009313 21.411172 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194065 1.546463 21.476690 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183991 -0.036953 24.901218 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010917 1.601509 24.660431 ( 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 0.000393 3.102328 21.417191 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200872 4.656593 21.446052 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.214427 3.037260 24.922509 ( 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 -0.001091 6.230382 21.434204 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199029 7.799614 21.453313 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.003926 7.783918 24.679752 ( 0.0000, 0.0000, 0.0000) 68 O 3.161564 6.126597 26.802488 ( 0.0000, 0.0000, 0.0000) 69 O 3.120692 3.106592 26.596318 ( 0.0000, 0.0000, 0.0000) 70 O 3.179850 0.129045 26.590985 ( 0.0000, 0.0000, 0.0000) 71 O 1.964645 1.564831 24.642207 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.259443 6.238856 25.179395 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.139113 4.649486 24.983069 ( 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 04:22:22 -1.71 +inf -531.870932 3 1 iter: 2 04:23:17 -2.37 -2.71 -535.402704 3 1 iter: 3 04:24:12 -2.87 -1.77 -531.799386 3 1 iter: 4 04:25:07 -3.40 -2.70 -531.783701 2 1 iter: 5 04:26:01 -3.66 -2.81 -531.782679 3 1 iter: 6 04:26:56 -3.73 -2.82 -531.782747 3 1 iter: 7 04:27:51 -4.02 -2.97 -531.787820 3 1 iter: 8 04:28:46 -4.51 -3.14 -531.778670 3 1 iter: 9 04:29:41 -4.50 -3.34 -531.783303 2 1 iter: 10 04:30:35 -4.44 -3.35 -531.776396 3 1 iter: 11 04:31:30 -4.70 -3.52 -531.779240 2 1 iter: 12 04:32:25 -5.06 -3.71 -531.779398 3 1 iter: 13 04:33:20 -5.34 -3.71 -531.784799 2 1 iter: 14 04:34:15 -5.49 -3.40 -531.776524 2 1 iter: 15 04:35:10 -5.76 -3.69 -531.781286 3 1 iter: 16 04:36:04 -6.02 -3.75 -531.778355 2 1 iter: 17 04:36:59 -6.25 -4.03 -531.778248 2 1 iter: 18 04:37:54 -6.39 -4.11 -531.778229 2 1 iter: 19 04:38:48 -6.41 -4.13 -531.778280 2 1 iter: 20 04:39:43 -6.24 -4.03 -531.776568 2 1 iter: 21 04:40:38 -6.51 -3.89 -531.779399 2 1 iter: 22 04:41:33 -6.63 -4.15 -531.777762 2 1 iter: 23 04:42:28 -6.58 -4.29 -531.777847 2 1 iter: 24 04:43:22 -6.64 -4.33 -531.778105 2 1 iter: 25 04:44:17 -6.98 -4.37 -531.778018 2 1 iter: 26 04:45:12 -7.21 -4.49 -531.777866 2 1 iter: 27 04:46:06 -6.94 -4.33 -531.779949 2 1 iter: 28 04:47:01 -7.10 -4.07 -531.778322 2 1 iter: 29 04:47:56 -7.49 -4.64 -531.778444 2 1 Converged after 29 iterations. Dipole moment: (-60.619793, -56.641982, -0.526048) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +413.735078 Potential: -577.913793 External: +0.000000 XC: -390.874833 Entropy (-ST): -1.660963 Local: +24.105585 -------------------------- Free energy: -532.608926 Extrapolated: -531.778444 Dipole-layer corrected work functions: 5.685420, 7.281403 eV Fermi level: -6.48341 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.55549 0.44852 0 337 -6.53478 0.41712 0 338 -6.48392 0.33419 0 339 -6.43327 0.25147 1 336 -6.54998 0.44035 1 337 -6.51802 0.39044 1 338 -6.48035 0.32823 1 339 -6.44076 0.26330 No gap Forces in eV/Ang: 0 O 0.00088 -0.00998 -0.29760 1 O -0.00462 -0.01164 0.51808 2 O -0.45627 -0.00319 -0.66116 3 O 0.46012 -0.00059 -0.66134 4 O 0.01428 0.03026 0.05407 5 O -0.00851 0.05259 0.26744 6 O 0.00451 0.01722 -0.06104 7 O -0.00599 0.00948 -0.06777 8 O 0.00203 -0.08071 0.03769 9 O -0.02471 0.00125 0.02487 10 O -0.04097 0.02935 0.03251 11 O -0.00078 0.07994 0.07775 12 O -0.05197 0.01704 -0.05236 13 O -0.13898 -0.02408 -0.09160 14 O -0.00369 0.00153 -0.35260 15 O 0.00328 0.00810 0.49333 16 O -0.45326 -0.00344 -0.65576 17 O 0.45238 -0.00505 -0.65609 18 O -0.00576 -0.05108 -0.02460 19 O -0.00434 -0.03686 0.38284 20 O -0.04983 -0.00959 -0.02025 21 O 0.04569 -0.00011 -0.02689 22 O 0.10258 0.14921 -0.00576 23 O 0.00035 0.18948 0.17366 24 O 0.00926 0.00736 -0.11500 25 O -0.01556 0.00566 -0.03020 26 O 0.18488 -0.16407 -0.14781 27 O -0.93983 -0.13061 0.05380 28 O -0.00388 0.01391 -0.35211 29 O 0.00033 -0.00270 0.50961 30 O -0.45578 0.00692 -0.65591 31 O 0.45845 0.00729 -0.65395 32 O 0.01628 -0.00315 0.03224 33 O 0.00051 0.02054 0.40742 34 O -0.02825 -0.00443 -0.03616 35 O 0.02330 -0.00839 -0.03428 36 O 0.11445 -0.14616 -0.14612 37 O -0.07794 -0.08127 0.04209 38 O 0.00220 -0.01370 -0.01893 39 O -0.02256 -0.04895 0.02548 40 O 0.27253 0.05856 -0.22587 41 O 0.46819 0.30693 0.03184 42 O -0.11343 0.17235 -0.02180 43 O -0.00063 0.00278 1.44031 44 O 0.00470 -0.00198 1.42155 45 O -0.00179 -0.00445 1.39603 46 Ru -0.00150 -0.00026 1.62146 47 Ru -0.00600 0.02066 -2.40249 48 Ru 0.01869 0.09170 0.23723 49 Ru 0.01310 0.04701 -0.38256 50 Ru -0.01189 -0.01079 0.01361 51 Ru -0.03393 0.10654 0.06795 52 Ru -0.10960 -0.40850 -0.04254 53 Ru 0.32624 0.37927 0.11794 54 Ru -0.00013 0.00016 1.64702 55 Ru -0.00213 0.03286 -2.35883 56 Ru -0.00465 -0.08719 0.34738 57 Ru 0.00716 0.03481 -0.33554 58 Ru 0.03978 0.08230 0.10345 59 Ru -0.08107 0.09856 0.24677 60 Ru -0.04386 -0.43440 -0.08192 61 Ru -0.00049 -0.00073 1.64240 62 Ru -0.00067 -0.05515 -2.38141 63 Ru -0.00230 0.04450 0.31137 64 Ru 0.01492 -0.09088 -0.35142 65 Ru 0.06245 -0.05282 0.15539 66 Ru -0.04787 -0.19031 0.10716 67 Ru 0.26305 -0.61650 0.21429 68 O -0.04638 -0.01415 0.11324 69 O -0.26813 0.52445 -0.05354 70 O 0.03097 -0.02626 -0.17080 71 O 0.11379 -0.25609 -0.01708 72 Ti 0.19464 0.27405 -0.17591 73 Ti -0.18766 0.19038 -0.46778 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru Ou O O ORu O O Ru RuO O O Ru O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199161 0.007078 20.160922 ( 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 -0.003311 0.004447 23.363811 ( 0.0000, 0.0000, 0.0000) 9 O 3.198456 -0.000782 22.764200 ( 0.0000, 0.0000, 0.0000) 10 O 1.248978 1.553678 21.412801 ( 0.0000, 0.0000, 0.0000) 11 O 5.146207 1.556003 21.416737 ( 0.0000, 0.0000, 0.0000) 12 O -0.010651 0.024609 25.679531 ( 0.0000, 0.0000, 0.0000) 13 O 4.447070 1.549541 24.602358 ( 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 3.196441 3.106849 20.176288 ( 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 0.023918 3.089164 23.376241 ( 0.0000, 0.0000, 0.0000) 23 O 3.183486 3.150877 22.757354 ( 0.0000, 0.0000, 0.0000) 24 O 1.235370 4.668868 21.435069 ( 0.0000, 0.0000, 0.0000) 25 O 5.162801 4.667960 21.431014 ( 0.0000, 0.0000, 0.0000) 26 O 0.053164 3.128379 25.933879 ( 0.0000, 0.0000, 0.0000) 27 O 4.408418 4.656385 24.739975 ( 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 3.197224 6.223715 20.182304 ( 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 0.030289 6.270781 23.396458 ( 0.0000, 0.0000, 0.0000) 37 O 3.183681 6.217494 22.586141 ( 0.0000, 0.0000, 0.0000) 38 O 1.235499 7.784170 21.408472 ( 0.0000, 0.0000, 0.0000) 39 O 5.159246 7.781781 21.409029 ( 0.0000, 0.0000, 0.0000) 40 O 0.066433 6.171615 25.917543 ( 0.0000, 0.0000, 0.0000) 41 O 4.423290 7.739384 24.770989 ( 0.0000, 0.0000, 0.0000) 42 O 1.962780 7.745616 24.736796 ( 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 -0.000752 0.009053 21.411536 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192324 1.548432 21.478312 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180271 -0.043754 24.897652 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006917 1.604546 24.663445 ( 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 0.001115 3.103415 21.416168 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200001 4.657716 21.447592 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.218612 3.008912 24.925994 ( 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 -0.000253 6.229901 21.433221 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198139 7.796003 21.454087 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.010817 7.777721 24.682724 ( 0.0000, 0.0000, 0.0000) 68 O 3.158713 6.123551 26.797919 ( 0.0000, 0.0000, 0.0000) 69 O 3.103631 3.133119 26.598051 ( 0.0000, 0.0000, 0.0000) 70 O 3.180184 0.127662 26.588537 ( 0.0000, 0.0000, 0.0000) 71 O 1.966724 1.558229 24.641254 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.279429 6.263151 25.176534 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.174778 4.650296 24.964977 ( 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 04:50:04 -1.62 +inf -531.930573 3 1 iter: 2 04:50:59 -2.41 -2.82 -532.335291 3 1 iter: 3 04:51:53 -2.98 -2.18 -531.930764 3 1 iter: 4 04:52:48 -3.35 -2.66 -531.909029 3 1 iter: 5 04:53:43 -3.72 -2.63 -531.866422 3 1 iter: 6 04:54:37 -3.75 -2.86 -531.872218 3 1 iter: 7 04:55:32 -3.98 -3.16 -531.875375 2 1 iter: 8 04:56:27 -4.36 -3.20 -531.874662 2 1 iter: 9 04:57:21 -4.40 -3.20 -531.869196 3 1 iter: 10 04:58:16 -4.45 -3.54 -531.866993 2 1 iter: 11 04:59:11 -4.93 -3.72 -531.872901 2 1 iter: 12 05:00:06 -5.10 -3.44 -531.863860 2 1 iter: 13 05:01:00 -5.38 -3.48 -531.868279 2 1 iter: 14 05:01:55 -5.67 -3.75 -531.870203 2 1 iter: 15 05:02:49 -5.98 -3.71 -531.865808 2 1 iter: 16 05:03:44 -6.10 -3.99 -531.866546 2 1 iter: 17 05:04:39 -6.20 -4.12 -531.866322 2 1 iter: 18 05:05:34 -6.23 -4.21 -531.865192 2 1 iter: 19 05:06:29 -6.39 -3.89 -531.866226 2 1 iter: 20 05:07:23 -6.47 -4.30 -531.867916 2 1 iter: 21 05:08:18 -6.50 -4.25 -531.865980 2 1 iter: 22 05:09:12 -6.72 -4.29 -531.866513 2 1 iter: 23 05:10:07 -7.01 -4.44 -531.866719 2 1 iter: 24 05:11:02 -7.40 -4.74 -531.866636 2 1 Converged after 24 iterations. Dipole moment: (-61.966584, -56.129956, -0.531282) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.543707 Potential: -580.209738 External: +0.000000 XC: -391.490824 Entropy (-ST): -1.664933 Local: +24.122686 -------------------------- Free energy: -532.699103 Extrapolated: -531.866636 Dipole-layer corrected work functions: 5.685945, 7.297810 eV Fermi level: -6.49188 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56186 0.44544 0 337 -6.54923 0.42639 0 338 -6.47593 0.30681 0 339 -6.44104 0.25039 1 336 -6.56034 0.44318 1 337 -6.52459 0.38738 1 338 -6.48944 0.32928 1 339 -6.44706 0.25986 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00120 -0.00872 -0.29887 1 O -0.00483 -0.01405 0.52040 2 O -0.45644 -0.00318 -0.66144 3 O 0.46048 -0.00046 -0.66182 4 O 0.01409 0.03532 0.07722 5 O -0.01217 0.05547 0.27277 6 O 0.00196 0.01665 -0.06122 7 O -0.00393 0.00756 -0.06805 8 O 0.01677 -0.08607 0.03761 9 O -0.02923 -0.00625 0.01498 10 O -0.04526 0.03293 0.04545 11 O 0.00004 0.08891 0.08549 12 O -0.01375 0.01306 -0.07348 13 O -0.13533 -0.04929 0.10601 14 O -0.00361 0.00316 -0.35191 15 O 0.00346 0.00806 0.49450 16 O -0.45406 -0.00342 -0.65637 17 O 0.45290 -0.00494 -0.65671 18 O -0.00826 -0.03943 -0.01776 19 O -0.00545 -0.03353 0.38084 20 O -0.05014 -0.00984 -0.01797 21 O 0.04615 -0.00030 -0.02573 22 O 0.08150 0.09242 -0.06411 23 O 0.00810 0.10391 0.15950 24 O 0.01682 0.00633 -0.12841 25 O -0.02496 0.00891 -0.02541 26 O 0.13780 -0.24516 -0.18627 27 O -1.04338 -0.19680 -0.03524 28 O -0.00417 0.01252 -0.35131 29 O -0.00012 -0.00016 0.50717 30 O -0.45620 0.00683 -0.65635 31 O 0.45862 0.00703 -0.65446 32 O 0.01943 -0.01951 0.02479 33 O -0.00146 0.01942 0.40699 34 O -0.02994 -0.00478 -0.03331 35 O 0.02426 -0.00825 -0.03036 36 O 0.02986 -0.10214 -0.19655 37 O -0.01442 -0.02943 -0.03750 38 O 0.00403 -0.01423 -0.01066 39 O -0.02121 -0.04948 0.03590 40 O 0.17519 0.15532 -0.20085 41 O 0.58253 0.46411 -0.00234 42 O -0.06837 0.17663 -0.00927 43 O -0.00051 0.00128 1.43684 44 O 0.00549 -0.00115 1.41917 45 O -0.00196 -0.00469 1.39506 46 Ru -0.00199 0.00006 1.61976 47 Ru -0.00723 0.02082 -2.40487 48 Ru 0.02087 0.10073 0.25810 49 Ru 0.01502 0.04166 -0.38114 50 Ru -0.02441 -0.01163 0.04764 51 Ru -0.01621 0.10513 0.06421 52 Ru -0.03370 -0.42620 -0.05298 53 Ru 0.32304 0.30169 0.07922 54 Ru -0.00007 0.00012 1.64591 55 Ru -0.00213 0.03142 -2.36308 56 Ru -0.00485 -0.08999 0.35423 57 Ru 0.00461 0.03382 -0.33664 58 Ru 0.02803 0.08588 0.11918 59 Ru -0.08767 0.08584 0.29479 60 Ru -0.19411 -0.03689 -0.09095 61 Ru -0.00033 -0.00111 1.64170 62 Ru -0.00004 -0.05373 -2.38257 63 Ru -0.00093 0.04196 0.31382 64 Ru 0.01747 -0.08742 -0.35328 65 Ru 0.05559 -0.05095 0.15491 66 Ru -0.04505 -0.17623 0.10677 67 Ru 0.24920 -0.48423 0.17303 68 O -0.01416 0.02493 0.13725 69 O -0.19427 0.45950 -0.23078 70 O 0.03812 -0.02534 -0.18632 71 O 0.09509 -0.36444 -0.00800 72 Ti -0.06054 0.04177 -0.07449 73 Ti 0.17578 0.11113 -0.28152 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ti Ti O O O Ru ORu O O ORu O ORu RuO O O Ru O Ru O O OOu Ru O O Ru O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199783 0.008808 20.164438 ( 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 -0.002168 0.000314 23.363716 ( 0.0000, 0.0000, 0.0000) 9 O 3.196850 -0.000225 22.764732 ( 0.0000, 0.0000, 0.0000) 10 O 1.246689 1.555282 21.414514 ( 0.0000, 0.0000, 0.0000) 11 O 5.146918 1.559853 21.420341 ( 0.0000, 0.0000, 0.0000) 12 O -0.012848 0.024626 25.678063 ( 0.0000, 0.0000, 0.0000) 13 O 4.449837 1.542437 24.590915 ( 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 3.196019 3.104640 20.176397 ( 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 0.033119 3.103419 23.381003 ( 0.0000, 0.0000, 0.0000) 23 O 3.179209 3.162416 22.769926 ( 0.0000, 0.0000, 0.0000) 24 O 1.236460 4.669267 21.431351 ( 0.0000, 0.0000, 0.0000) 25 O 5.162113 4.668178 21.430588 ( 0.0000, 0.0000, 0.0000) 26 O 0.068689 3.137796 25.926179 ( 0.0000, 0.0000, 0.0000) 27 O 4.373039 4.658338 24.746041 ( 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 3.197458 6.223457 20.184129 ( 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 0.039888 6.257809 23.397384 ( 0.0000, 0.0000, 0.0000) 37 O 3.179210 6.212999 22.595631 ( 0.0000, 0.0000, 0.0000) 38 O 1.235597 7.783237 21.407904 ( 0.0000, 0.0000, 0.0000) 39 O 5.158207 7.779582 21.410402 ( 0.0000, 0.0000, 0.0000) 40 O 0.086012 6.156873 25.908972 ( 0.0000, 0.0000, 0.0000) 41 O 4.439039 7.744137 24.775144 ( 0.0000, 0.0000, 0.0000) 42 O 1.960776 7.744642 24.735440 ( 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 -0.001632 0.008647 21.412895 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190452 1.551508 21.480634 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.176910 -0.055236 24.892881 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000148 1.609060 24.666933 ( 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 0.001977 3.105396 21.416118 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198209 4.659466 21.452410 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.219553 2.981954 24.929311 ( 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 0.001032 6.228986 21.433210 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196803 7.790679 21.455786 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.020555 7.769050 24.686822 ( 0.0000, 0.0000, 0.0000) 68 O 3.155809 6.120822 26.793939 ( 0.0000, 0.0000, 0.0000) 69 O 3.083372 3.166628 26.595342 ( 0.0000, 0.0000, 0.0000) 70 O 3.180982 0.125863 26.584003 ( 0.0000, 0.0000, 0.0000) 71 O 1.969555 1.545916 24.640221 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.298154 6.288071 25.174374 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.209282 4.650764 24.944747 ( 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 05:13:07 -1.54 +inf -532.433287 4 1 iter: 2 05:14:02 -1.76 -2.32 -565.478839 4 1 iter: 3 05:14:57 -2.09 -1.40 -531.973950 4 1 iter: 4 05:15:51 -2.87 -2.69 -531.947172 3 1 iter: 5 05:16:46 -3.34 -2.87 -531.938323 3 1 iter: 6 05:17:41 -3.59 -2.95 -531.954073 3 1 iter: 7 05:18:36 -3.77 -2.94 -531.955449 3 1 iter: 8 05:19:30 -4.38 -3.05 -531.939205 2 1 iter: 9 05:20:25 -4.24 -3.17 -531.976758 3 1 iter: 10 05:21:20 -4.37 -2.92 -531.944972 3 1 iter: 11 05:22:15 -4.47 -3.40 -531.939137 3 1 iter: 12 05:23:10 -4.96 -3.56 -531.942526 3 1 iter: 13 05:24:05 -5.19 -3.67 -531.941197 3 1 iter: 14 05:24:59 -5.38 -3.63 -531.938604 2 1 iter: 15 05:25:54 -5.56 -3.64 -531.946629 2 1 iter: 16 05:26:49 -5.77 -3.49 -531.940036 2 1 iter: 17 05:27:44 -5.95 -3.91 -531.939578 2 1 iter: 18 05:28:38 -6.01 -3.95 -531.941272 2 1 iter: 19 05:29:33 -5.99 -3.99 -531.939981 2 1 iter: 20 05:30:28 -6.02 -4.13 -531.939442 2 1 iter: 21 05:31:23 -6.27 -3.98 -531.942604 2 1 iter: 22 05:32:17 -6.48 -3.92 -531.940233 2 1 iter: 23 05:33:12 -6.44 -4.33 -531.940166 2 1 iter: 24 05:34:07 -6.61 -4.40 -531.940971 2 1 iter: 25 05:35:02 -6.98 -4.43 -531.940422 2 1 iter: 26 05:35:57 -7.29 -4.55 -531.940484 2 1 iter: 27 05:36:51 -7.14 -4.48 -531.942017 2 1 iter: 28 05:37:46 -7.21 -4.08 -531.940631 2 1 iter: 29 05:38:41 -7.57 -4.64 -531.940671 2 1 Converged after 29 iterations. Dipole moment: (-63.781293, -55.254627, -0.534588) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.040685 Potential: -582.274254 External: +0.000000 XC: -392.020549 Entropy (-ST): -1.666043 Local: +24.146469 -------------------------- Free energy: -532.773692 Extrapolated: -531.940671 Dipole-layer corrected work functions: 5.685426, 7.307321 eV Fermi level: -6.49637 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56612 0.44508 0 337 -6.55800 0.43292 0 338 -6.46701 0.28475 0 339 -6.44462 0.24896 1 336 -6.56724 0.44674 1 337 -6.52737 0.38458 1 338 -6.49479 0.33070 1 339 -6.44907 0.25593 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00135 -0.00678 -0.30013 1 O -0.00500 -0.01634 0.52359 2 O -0.45579 -0.00294 -0.66069 3 O 0.45993 -0.00019 -0.66119 4 O 0.01351 0.04033 0.09431 5 O -0.01840 0.05988 0.28479 6 O -0.00043 0.01534 -0.06213 7 O -0.00228 0.00463 -0.06926 8 O 0.04013 -0.06971 0.02756 9 O -0.03000 -0.01718 -0.01524 10 O -0.04465 0.03398 0.05368 11 O -0.00295 0.08637 0.09416 12 O 0.04984 0.00816 -0.07504 13 O -0.07831 -0.02940 0.25843 14 O -0.00370 0.00527 -0.35122 15 O 0.00333 0.00706 0.49853 16 O -0.45396 -0.00382 -0.65612 17 O 0.45247 -0.00516 -0.65645 18 O -0.00999 -0.01505 -0.00080 19 O -0.00724 -0.02894 0.38150 20 O -0.05011 -0.01018 -0.01576 21 O 0.04629 -0.00085 -0.02479 22 O 0.05496 0.06940 -0.08391 23 O 0.02105 -0.00196 0.11540 24 O 0.03483 0.00461 -0.13548 25 O -0.03648 0.00997 -0.01399 26 O 0.03912 -0.22856 -0.20845 27 O -0.81381 -0.21331 -0.10278 28 O -0.00473 0.01049 -0.34956 29 O -0.00072 0.00289 0.50730 30 O -0.45573 0.00703 -0.65573 31 O 0.45795 0.00697 -0.65401 32 O 0.01880 -0.04036 0.01250 33 O -0.00292 0.01777 0.40831 34 O -0.03295 -0.00432 -0.02878 35 O 0.02658 -0.00681 -0.02491 36 O -0.02305 -0.04632 -0.19578 37 O -0.03690 0.03035 -0.00227 38 O 0.00089 -0.01316 0.00358 39 O -0.01855 -0.04243 0.04785 40 O 0.04082 0.18693 -0.23872 41 O 0.54817 0.46616 0.00387 42 O 0.03196 0.11340 0.00033 43 O -0.00032 0.00027 1.43403 44 O 0.00584 -0.00097 1.41832 45 O -0.00186 -0.00484 1.39643 46 Ru -0.00247 0.00093 1.61865 47 Ru -0.00818 0.02051 -2.39945 48 Ru 0.02269 0.11166 0.29300 49 Ru 0.01800 0.03482 -0.37531 50 Ru -0.03341 -0.01002 0.07601 51 Ru 0.00162 0.08855 0.04994 52 Ru 0.09685 -0.32744 -0.05572 53 Ru 0.23647 0.11348 -0.00109 54 Ru -0.00002 -0.00040 1.64544 55 Ru -0.00195 0.02975 -2.36160 56 Ru -0.00436 -0.09111 0.36956 57 Ru 0.00192 0.03312 -0.33246 58 Ru 0.00875 0.07524 0.09410 59 Ru -0.07277 0.03647 0.28272 60 Ru -0.33561 0.32222 -0.15253 61 Ru -0.00018 -0.00157 1.64168 62 Ru 0.00022 -0.05138 -2.37559 63 Ru 0.00182 0.03604 0.32233 64 Ru 0.02041 -0.08337 -0.35114 65 Ru 0.03162 -0.03749 0.10232 66 Ru -0.03038 -0.11658 0.08395 67 Ru 0.19131 -0.23232 0.07176 68 O 0.01307 0.07963 0.12355 69 O -0.13231 0.25088 -0.34528 70 O 0.04308 -0.03143 -0.17412 71 O 0.05305 -0.45618 0.00160 72 Ti -0.33370 -0.13034 0.04157 73 Ti 0.40133 0.06936 -0.15548 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O O O Ti Ti O O O Ru ORu O O ORu O ORu RuO O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu 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 3.200464 0.010799 20.168718 ( 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 -0.000473 -0.003793 23.363936 ( 0.0000, 0.0000, 0.0000) 9 O 3.195146 -0.000129 22.764649 ( 0.0000, 0.0000, 0.0000) 10 O 1.244247 1.557045 21.416709 ( 0.0000, 0.0000, 0.0000) 11 O 5.147409 1.564105 21.424617 ( 0.0000, 0.0000, 0.0000) 12 O -0.013284 0.024711 25.675824 ( 0.0000, 0.0000, 0.0000) 13 O 4.451456 1.536573 24.586895 ( 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 3.195527 3.102903 20.176630 ( 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 0.040941 3.115480 23.383413 ( 0.0000, 0.0000, 0.0000) 23 O 3.176246 3.170540 22.781123 ( 0.0000, 0.0000, 0.0000) 24 O 1.237987 4.669633 21.426415 ( 0.0000, 0.0000, 0.0000) 25 O 5.160945 4.668502 21.430157 ( 0.0000, 0.0000, 0.0000) 26 O 0.080569 3.142210 25.916921 ( 0.0000, 0.0000, 0.0000) 27 O 4.335648 4.656723 24.748785 ( 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 3.197902 6.222485 20.185634 ( 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 0.046701 6.247419 23.395338 ( 0.0000, 0.0000, 0.0000) 37 O 3.174902 6.210409 22.603509 ( 0.0000, 0.0000, 0.0000) 38 O 1.235655 7.782321 21.407636 ( 0.0000, 0.0000, 0.0000) 39 O 5.157143 7.777305 21.412280 ( 0.0000, 0.0000, 0.0000) 40 O 0.100870 6.148106 25.898367 ( 0.0000, 0.0000, 0.0000) 41 O 4.458948 7.754514 24.778561 ( 0.0000, 0.0000, 0.0000) 42 O 1.960586 7.744874 24.734452 ( 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 -0.002884 0.008198 21.415306 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189152 1.555047 21.483051 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.176837 -0.068041 24.888288 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.008282 1.612491 24.668929 ( 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 0.002606 3.107935 21.417167 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195900 4.660909 21.460112 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.214249 2.968422 24.929213 ( 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 0.002274 6.227853 21.434152 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195450 7.785362 21.458107 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.030451 7.761211 24.690141 ( 0.0000, 0.0000, 0.0000) 68 O 3.153949 6.120308 26.792395 ( 0.0000, 0.0000, 0.0000) 69 O 3.065990 3.194768 26.587252 ( 0.0000, 0.0000, 0.0000) 70 O 3.182271 0.123928 26.578049 ( 0.0000, 0.0000, 0.0000) 71 O 1.972144 1.528828 24.639506 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.305713 6.304384 25.174346 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.228972 4.651767 24.927632 ( 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 05:40:47 -1.74 +inf -532.302880 4 1 iter: 2 05:41:42 -2.02 -2.48 -548.009556 4 1 iter: 3 05:42:37 -2.34 -1.52 -532.150256 4 1 iter: 4 05:43:33 -3.01 -2.50 -532.035165 3 1 iter: 5 05:44:28 -3.78 -2.85 -532.004561 3 1 iter: 6 05:45:23 -4.11 -3.06 -531.996681 3 1 iter: 7 05:46:18 -4.13 -3.09 -531.995891 2 1 iter: 8 05:47:13 -4.22 -3.27 -532.014215 3 1 iter: 9 05:48:08 -4.88 -3.09 -532.002875 2 1 iter: 10 05:49:03 -4.87 -3.30 -532.010368 2 1 iter: 11 05:49:58 -4.64 -3.15 -531.998029 2 1 iter: 12 05:50:54 -4.68 -3.53 -531.992550 3 1 iter: 13 05:51:49 -5.25 -3.60 -531.994922 3 1 iter: 14 05:52:44 -5.66 -3.72 -531.998260 2 1 iter: 15 05:53:39 -5.98 -3.81 -531.995684 2 1 iter: 16 05:54:35 -5.86 -3.94 -531.999325 2 1 iter: 17 05:55:30 -6.13 -3.76 -531.995311 2 1 iter: 18 05:56:25 -6.11 -3.83 -531.995568 2 1 iter: 19 05:57:20 -6.17 -4.07 -531.997412 2 1 iter: 20 05:58:15 -6.38 -4.28 -531.996375 2 1 iter: 21 05:59:10 -6.53 -4.43 -531.996764 1 1 iter: 22 06:00:05 -6.97 -4.63 -531.996896 2 1 iter: 23 06:01:00 -7.30 -4.68 -531.996326 2 1 iter: 24 06:01:55 -7.51 -4.45 -531.996536 2 1 Converged after 24 iterations. Dipole moment: (-65.529842, -54.264905, -0.531886) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.257733 Potential: -583.311434 External: +0.000000 XC: -392.285233 Entropy (-ST): -1.666266 Local: +24.175531 -------------------------- Free energy: -532.829669 Extrapolated: -531.996536 Dipole-layer corrected work functions: 5.685421, 7.299118 eV Fermi level: -6.49227 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56208 0.44518 0 337 -6.55514 0.43480 0 338 -6.45701 0.27517 0 339 -6.43993 0.24803 1 336 -6.56453 0.44879 1 337 -6.52225 0.38293 1 338 -6.49111 0.33140 1 339 -6.44314 0.25306 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00127 -0.00532 -0.30155 1 O -0.00509 -0.01864 0.52685 2 O -0.45597 -0.00267 -0.66050 3 O 0.46016 0.00003 -0.66095 4 O 0.01112 0.03851 0.10308 5 O -0.02623 0.06531 0.30752 6 O -0.00277 0.01332 -0.06281 7 O -0.00086 0.00114 -0.07037 8 O 0.06785 -0.04644 0.01891 9 O -0.02440 -0.02454 -0.05051 10 O -0.02992 0.03206 0.05287 11 O -0.00194 0.07004 0.10146 12 O 0.11938 -0.00378 -0.04421 13 O -0.05038 0.06694 0.36736 14 O -0.00402 0.00735 -0.35126 15 O 0.00305 0.00559 0.50438 16 O -0.45445 -0.00378 -0.65642 17 O 0.45265 -0.00497 -0.65669 18 O -0.00998 0.01065 0.02380 19 O -0.01000 -0.02557 0.38727 20 O -0.04949 -0.01051 -0.01578 21 O 0.04573 -0.00110 -0.02542 22 O 0.01072 0.04953 -0.06967 23 O -0.00892 -0.08347 0.10595 24 O 0.04725 0.00028 -0.12241 25 O -0.04415 0.00988 0.00690 26 O -0.04269 -0.12131 -0.20147 27 O -0.29425 -0.14765 -0.10627 28 O -0.00548 0.00870 -0.34888 29 O -0.00133 0.00557 0.51062 30 O -0.45591 0.00683 -0.65539 31 O 0.45811 0.00658 -0.65385 32 O 0.01180 -0.05302 0.01600 33 O -0.00359 0.01646 0.41307 34 O -0.03686 -0.00289 -0.02443 35 O 0.03003 -0.00459 -0.01944 36 O -0.04239 -0.07677 -0.12380 37 O -0.05219 0.07534 0.01711 38 O -0.00699 -0.00994 0.01765 39 O -0.01921 -0.03494 0.06055 40 O -0.00367 0.13431 -0.20168 41 O 0.35234 0.25354 0.03492 42 O 0.12952 -0.00136 0.00182 43 O -0.00003 -0.00082 1.43255 44 O 0.00570 -0.00078 1.41952 45 O -0.00169 -0.00467 1.39881 46 Ru -0.00282 0.00078 1.61851 47 Ru -0.00864 0.01930 -2.39591 48 Ru 0.02349 0.12113 0.33602 49 Ru 0.02186 0.02835 -0.36518 50 Ru -0.03267 -0.00455 0.07333 51 Ru 0.00815 0.06311 0.03096 52 Ru 0.26235 -0.11359 -0.06687 53 Ru 0.08500 -0.10045 -0.09223 54 Ru -0.00003 -0.00002 1.64550 55 Ru -0.00153 0.03010 -2.36468 56 Ru -0.00374 -0.08732 0.39015 57 Ru 0.00093 0.03380 -0.32566 58 Ru -0.00977 0.05297 0.03773 59 Ru -0.03596 -0.02498 0.18138 60 Ru -0.35603 0.35140 -0.26901 61 Ru -0.00018 -0.00191 1.64216 62 Ru 0.00004 -0.04989 -2.37234 63 Ru 0.00476 0.02690 0.33788 64 Ru 0.02340 -0.08044 -0.34605 65 Ru -0.00115 -0.01529 0.00340 66 Ru -0.01153 -0.03587 0.04475 67 Ru 0.10136 0.07603 -0.07048 68 O 0.01244 0.12520 0.11045 69 O -0.12968 0.12420 -0.26444 70 O 0.03660 -0.04470 -0.11826 71 O 0.03654 -0.35669 0.01920 72 Ti -0.39926 -0.23299 0.08432 73 Ti 0.31259 0.01852 -0.05591 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O O O Ti Ti O O O Ru ORu O O ORu O ORu RuO O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu 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 3.201053 0.012636 20.173091 ( 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 0.001836 -0.006888 23.364508 ( 0.0000, 0.0000, 0.0000) 9 O 3.193763 -0.000608 22.763531 ( 0.0000, 0.0000, 0.0000) 10 O 1.242375 1.558633 21.418953 ( 0.0000, 0.0000, 0.0000) 11 O 5.147607 1.567777 21.428994 ( 0.0000, 0.0000, 0.0000) 12 O -0.010956 0.024688 25.673754 ( 0.0000, 0.0000, 0.0000) 13 O 4.450927 1.535222 24.592750 ( 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 3.195066 3.102225 20.177237 ( 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 0.045090 3.122587 23.383098 ( 0.0000, 0.0000, 0.0000) 23 O 3.174546 3.172924 22.789138 ( 0.0000, 0.0000, 0.0000) 24 O 1.239760 4.669822 21.421236 ( 0.0000, 0.0000, 0.0000) 25 O 5.159405 4.668880 21.430069 ( 0.0000, 0.0000, 0.0000) 26 O 0.085636 3.141620 25.907898 ( 0.0000, 0.0000, 0.0000) 27 O 4.310276 4.652672 24.747973 ( 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 3.198386 6.220867 20.186769 ( 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 0.049281 6.240451 23.391534 ( 0.0000, 0.0000, 0.0000) 37 O 3.171599 6.210656 22.607747 ( 0.0000, 0.0000, 0.0000) 38 O 1.235528 7.781645 21.407864 ( 0.0000, 0.0000, 0.0000) 39 O 5.156175 7.775380 21.414540 ( 0.0000, 0.0000, 0.0000) 40 O 0.108489 6.146722 25.888612 ( 0.0000, 0.0000, 0.0000) 41 O 4.476662 7.765200 24.781054 ( 0.0000, 0.0000, 0.0000) 42 O 1.963161 7.745103 24.733965 ( 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 -0.004202 0.007871 21.418035 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188637 1.558267 21.484984 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182414 -0.077101 24.884551 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.014408 1.612457 24.668027 ( 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 0.002753 3.110413 21.418591 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.193923 4.661183 21.467999 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.204062 2.968531 24.923145 ( 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 0.002921 6.226909 21.434827 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194486 7.781774 21.460327 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.037755 7.758294 24.690440 ( 0.0000, 0.0000, 0.0000) 68 O 3.153227 6.122761 26.794227 ( 0.0000, 0.0000, 0.0000) 69 O 3.054289 3.211919 26.577780 ( 0.0000, 0.0000, 0.0000) 70 O 3.183716 0.121969 26.572409 ( 0.0000, 0.0000, 0.0000) 71 O 1.974353 1.512680 24.639560 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.301194 6.307661 25.175835 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.232511 4.652876 24.917469 ( 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 06:04:00 -2.06 +inf -532.457736 4 1 iter: 2 06:04:55 -1.97 -2.40 -555.120121 36 1 iter: 3 06:05:50 -2.21 -1.46 -532.276631 3 1 iter: 4 06:06:45 -2.89 -2.43 -532.090718 3 1 iter: 5 06:07:40 -3.76 -2.87 -532.054800 3 1 iter: 6 06:08:34 -4.28 -3.18 -532.037863 3 1 iter: 7 06:09:29 -4.56 -3.24 -532.035988 2 1 iter: 8 06:10:24 -4.38 -3.23 -532.060655 3 1 iter: 9 06:11:19 -4.80 -3.06 -532.040866 3 1 iter: 10 06:12:13 -4.91 -3.40 -532.044216 2 1 iter: 11 06:13:08 -4.86 -3.37 -532.035938 3 1 iter: 12 06:14:03 -4.99 -3.66 -532.032395 2 1 iter: 13 06:14:58 -5.55 -3.58 -532.033204 2 1 iter: 14 06:15:53 -5.93 -3.76 -532.035763 2 1 iter: 15 06:16:47 -6.30 -4.11 -532.034126 2 1 iter: 16 06:17:42 -6.24 -3.99 -532.037084 2 1 iter: 17 06:18:37 -6.50 -3.96 -532.035190 2 1 iter: 18 06:19:32 -6.86 -4.09 -532.035554 2 1 iter: 19 06:20:26 -6.86 -4.34 -532.035844 2 1 iter: 20 06:21:21 -7.06 -4.30 -532.035267 2 1 iter: 21 06:22:16 -7.26 -4.68 -532.035233 2 1 iter: 22 06:23:11 -7.50 -4.74 -532.035301 2 1 Converged after 22 iterations. Dipole moment: (-66.822624, -53.501520, -0.527864) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.414141 Potential: -583.457045 External: +0.000000 XC: -392.350028 Entropy (-ST): -1.665122 Local: +24.190192 -------------------------- Free energy: -532.867862 Extrapolated: -532.035301 Dipole-layer corrected work functions: 5.685434, 7.286930 eV Fermi level: -6.48618 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.55597 0.44515 0 337 -6.54775 0.43283 0 338 -6.44892 0.27194 0 339 -6.43407 0.24839 1 336 -6.55883 0.44936 1 337 -6.51637 0.38326 1 338 -6.48522 0.33173 1 339 -6.43588 0.25121 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00108 -0.00422 -0.30359 1 O -0.00510 -0.02039 0.52827 2 O -0.45674 -0.00235 -0.66076 3 O 0.46097 0.00028 -0.66119 4 O 0.01222 0.02947 0.09309 5 O -0.03462 0.06984 0.33141 6 O -0.00380 0.01115 -0.06393 7 O -0.00061 -0.00214 -0.07239 8 O 0.07605 -0.02569 0.00446 9 O -0.00087 -0.01897 -0.06326 10 O -0.01606 0.02940 0.04722 11 O 0.00280 0.03904 0.09782 12 O 0.15843 -0.01200 0.00085 13 O -0.03007 0.16363 0.33306 14 O -0.00435 0.00800 -0.35262 15 O 0.00275 0.00380 0.50943 16 O -0.45528 -0.00362 -0.65716 17 O 0.45326 -0.00476 -0.65734 18 O -0.00594 0.02495 0.03770 19 O -0.01407 -0.02445 0.39114 20 O -0.04849 -0.01132 -0.01855 21 O 0.04477 -0.00138 -0.02882 22 O -0.01714 0.02523 -0.02063 23 O -0.03438 -0.10456 0.09575 24 O 0.03056 -0.00730 -0.09263 25 O -0.04232 0.00703 0.02301 26 O -0.07599 -0.03045 -0.18676 27 O 0.12220 0.02196 -0.08020 28 O -0.00613 0.00840 -0.35015 29 O -0.00184 0.00727 0.51508 30 O -0.45655 0.00648 -0.65538 31 O 0.45893 0.00621 -0.65408 32 O 0.00446 -0.04503 0.02680 33 O -0.00510 0.01804 0.41101 34 O -0.04053 -0.00053 -0.02071 35 O 0.03376 -0.00201 -0.01496 36 O -0.05372 -0.04591 -0.01396 37 O -0.03369 0.08406 0.01222 38 O -0.01954 -0.00528 0.02199 39 O -0.01842 -0.02497 0.06499 40 O -0.01714 0.04560 -0.09782 41 O 0.06825 -0.08160 0.00974 42 O 0.18692 -0.08877 -0.01314 43 O 0.00038 -0.00133 1.43178 44 O 0.00532 -0.00093 1.42169 45 O -0.00162 -0.00445 1.40056 46 Ru -0.00300 0.00032 1.61888 47 Ru -0.00874 0.01730 -2.39328 48 Ru 0.02359 0.12787 0.37291 49 Ru 0.02525 0.02440 -0.35646 50 Ru -0.02021 0.00543 0.03977 51 Ru -0.00096 0.03160 0.00831 52 Ru 0.34065 0.07818 -0.05435 53 Ru -0.04873 -0.19140 -0.12444 54 Ru -0.00014 0.00071 1.64585 55 Ru -0.00103 0.03186 -2.36892 56 Ru -0.00290 -0.07896 0.40760 57 Ru 0.00175 0.03420 -0.32168 58 Ru -0.01987 0.02571 -0.02529 59 Ru 0.00622 -0.06030 0.03333 60 Ru -0.26470 0.14049 -0.29449 61 Ru -0.00033 -0.00224 1.64268 62 Ru -0.00039 -0.04886 -2.37087 63 Ru 0.00717 0.01562 0.35409 64 Ru 0.02539 -0.07911 -0.34154 65 Ru -0.02788 -0.00094 -0.08896 66 Ru 0.00082 0.02277 -0.00516 67 Ru 0.04735 0.23967 -0.16593 68 O 0.00703 0.15528 0.08599 69 O -0.14440 0.09205 -0.23276 70 O 0.03330 -0.05903 -0.04440 71 O -0.00371 -0.22814 0.03339 72 Ti -0.15753 -0.09672 0.09623 73 Ti 0.02204 -0.04530 -0.05521 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O O O Ti Ti O O O Ru ORu O O OOu O ORu RuO O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu 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 3.201735 0.014506 20.177975 ( 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 0.004919 -0.009594 23.365097 ( 0.0000, 0.0000, 0.0000) 9 O 3.192852 -0.001309 22.761550 ( 0.0000, 0.0000, 0.0000) 10 O 1.240738 1.560350 21.421482 ( 0.0000, 0.0000, 0.0000) 11 O 5.147783 1.571119 21.434068 ( 0.0000, 0.0000, 0.0000) 12 O -0.006166 0.024487 25.672335 ( 0.0000, 0.0000, 0.0000) 13 O 4.449428 1.537932 24.603549 ( 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 3.194639 3.102199 20.178343 ( 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 0.047545 3.127774 23.382335 ( 0.0000, 0.0000, 0.0000) 23 O 3.172789 3.172542 22.796593 ( 0.0000, 0.0000, 0.0000) 24 O 1.241499 4.669789 21.415645 ( 0.0000, 0.0000, 0.0000) 25 O 5.157483 4.669285 21.430414 ( 0.0000, 0.0000, 0.0000) 26 O 0.087563 3.139670 25.897736 ( 0.0000, 0.0000, 0.0000) 27 O 4.294192 4.650284 24.745741 ( 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 3.198839 6.218882 20.188141 ( 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 0.049845 6.235099 23.388331 ( 0.0000, 0.0000, 0.0000) 37 O 3.168772 6.212448 22.610500 ( 0.0000, 0.0000, 0.0000) 38 O 1.235016 7.781079 21.408421 ( 0.0000, 0.0000, 0.0000) 39 O 5.155110 7.773506 21.417436 ( 0.0000, 0.0000, 0.0000) 40 O 0.113409 6.147367 25.879897 ( 0.0000, 0.0000, 0.0000) 41 O 4.490502 7.771019 24.782715 ( 0.0000, 0.0000, 0.0000) 42 O 1.968509 7.743949 24.733292 ( 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 -0.005481 0.007763 21.420593 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.188201 1.561283 21.486568 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193005 -0.082329 24.881046 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.018183 1.609694 24.665132 ( 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 0.002536 3.112775 21.419305 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192583 4.660387 21.474416 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191775 2.970883 24.912628 ( 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 0.002908 6.226109 21.433866 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193751 7.779418 21.461928 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.044147 7.759503 24.687684 ( 0.0000, 0.0000, 0.0000) 68 O 3.152855 6.127741 26.797903 ( 0.0000, 0.0000, 0.0000) 69 O 3.043259 3.225998 26.566351 ( 0.0000, 0.0000, 0.0000) 70 O 3.185459 0.119376 26.567375 ( 0.0000, 0.0000, 0.0000) 71 O 1.975876 1.496747 24.640289 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.295505 6.308325 25.178244 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.234370 4.653040 24.908665 ( 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 06:25:17 -2.10 +inf -532.465569 4 1 iter: 2 06:26:12 -1.98 -2.40 -556.058647 35 1 iter: 3 06:27:06 -2.21 -1.45 -532.237593 4 1 iter: 4 06:28:01 -2.92 -2.51 -532.122514 3 1 iter: 5 06:28:56 -3.79 -2.87 -532.083536 3 1 iter: 6 06:29:51 -4.30 -3.18 -532.064783 3 1 iter: 7 06:30:46 -4.65 -3.29 -532.063412 2 1 iter: 8 06:31:41 -4.53 -3.29 -532.077869 3 1 iter: 9 06:32:36 -4.89 -3.20 -532.067074 2 1 iter: 10 06:33:31 -4.99 -3.45 -532.065714 2 1 iter: 11 06:34:25 -4.92 -3.63 -532.065077 2 1 iter: 12 06:35:20 -5.23 -3.62 -532.059839 2 1 iter: 13 06:36:15 -5.84 -3.65 -532.060690 2 1 iter: 14 06:37:10 -6.04 -3.84 -532.064227 2 1 iter: 15 06:38:05 -6.31 -4.01 -532.061465 2 1 iter: 16 06:39:00 -6.57 -4.07 -532.062610 2 1 iter: 17 06:39:54 -6.63 -4.25 -532.063590 2 1 iter: 18 06:40:49 -7.04 -4.03 -532.062505 2 1 iter: 19 06:41:44 -7.10 -4.33 -532.062586 2 1 iter: 20 06:42:39 -7.07 -4.46 -532.062857 2 1 iter: 21 06:43:34 -7.13 -4.43 -532.061918 2 1 iter: 22 06:44:29 -7.42 -4.54 -532.062553 2 1 Converged after 22 iterations. Dipole moment: (-67.831607, -52.959899, -0.527255) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.744685 Potential: -583.734955 External: +0.000000 XC: -392.439062 Entropy (-ST): -1.664654 Local: +24.199106 -------------------------- Free energy: -532.894880 Extrapolated: -532.062553 Dipole-layer corrected work functions: 5.685439, 7.285085 eV Fermi level: -6.48526 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.55497 0.44503 0 337 -6.54504 0.43010 0 338 -6.44636 0.26930 0 339 -6.43354 0.24901 1 336 -6.55782 0.44923 1 337 -6.51663 0.38518 1 338 -6.48479 0.33254 1 339 -6.43382 0.24943 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00085 -0.00300 -0.30494 1 O -0.00507 -0.02091 0.52947 2 O -0.45708 -0.00201 -0.66083 3 O 0.46133 0.00054 -0.66131 4 O 0.00439 0.01888 0.05309 5 O -0.04307 0.07457 0.35463 6 O -0.00549 0.00916 -0.06257 7 O 0.00071 -0.00503 -0.07162 8 O 0.05854 0.00676 -0.00456 9 O 0.03733 -0.00351 -0.05385 10 O -0.00691 0.02371 0.03824 11 O 0.00632 -0.00541 0.08494 12 O 0.15658 -0.01684 0.02702 13 O 0.00331 0.19036 0.26690 14 O -0.00458 0.00740 -0.35353 15 O 0.00246 0.00078 0.51510 16 O -0.45554 -0.00420 -0.65790 17 O 0.45330 -0.00532 -0.65797 18 O 0.00149 0.02934 0.02867 19 O -0.01951 -0.02520 0.39073 20 O -0.04738 -0.01247 -0.02047 21 O 0.04371 -0.00184 -0.03143 22 O -0.01675 0.00369 -0.00832 23 O -0.05446 -0.06671 0.06373 24 O -0.01023 -0.01217 -0.03650 25 O -0.02448 0.00238 0.02766 26 O -0.05995 0.02553 -0.13218 27 O 0.41520 0.12625 -0.07199 28 O -0.00666 0.00934 -0.35021 29 O -0.00219 0.00902 0.52126 30 O -0.45670 0.00678 -0.65527 31 O 0.45933 0.00662 -0.65423 32 O -0.00254 -0.02596 0.02246 33 O -0.00796 0.02149 0.39779 34 O -0.04462 0.00228 -0.01524 35 O 0.03836 0.00072 -0.00869 36 O -0.04893 -0.00853 0.03369 37 O -0.01830 0.05365 0.00148 38 O -0.02698 0.00023 0.01469 39 O -0.01105 -0.01011 0.05216 40 O -0.01337 -0.01190 -0.07651 41 O -0.13995 -0.29809 0.02427 42 O 0.20239 -0.10915 -0.04339 43 O 0.00094 0.00005 1.43017 44 O 0.00488 -0.00293 1.42331 45 O -0.00170 -0.00418 1.40188 46 Ru -0.00313 0.00136 1.61894 47 Ru -0.00874 0.01483 -2.39179 48 Ru 0.02346 0.13630 0.40645 49 Ru 0.02792 0.02113 -0.34907 50 Ru -0.00448 0.01524 -0.00666 51 Ru -0.01417 -0.00330 -0.01033 52 Ru 0.29237 0.15519 -0.03462 53 Ru -0.11684 -0.16212 -0.10609 54 Ru -0.00033 -0.00007 1.64610 55 Ru -0.00047 0.03273 -2.37096 56 Ru -0.00217 -0.07016 0.42179 57 Ru 0.00344 0.03180 -0.32125 58 Ru -0.02074 0.00335 -0.06096 59 Ru 0.02986 -0.05001 -0.07538 60 Ru -0.16343 -0.04882 -0.23922 61 Ru -0.00049 -0.00249 1.64279 62 Ru -0.00088 -0.04653 -2.36762 63 Ru 0.00866 0.00197 0.37016 64 Ru 0.02642 -0.07589 -0.33880 65 Ru -0.04021 0.00132 -0.12084 66 Ru 0.00038 0.04865 -0.03934 67 Ru 0.05260 0.19770 -0.16847 68 O 0.00097 0.17619 0.04660 69 O -0.23589 0.07857 -0.21733 70 O 0.04366 -0.07550 0.03115 71 O -0.00537 -0.02437 -0.00192 72 Ti 0.05268 -0.00624 0.12439 73 Ti -0.16611 -0.04328 -0.04732 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O O Ti Oi O O O Ru ORu O O OOu O ORu Ru O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O ORu O ORu 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 3.202366 0.016437 20.182986 ( 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 0.008564 -0.011621 23.365660 ( 0.0000, 0.0000, 0.0000) 9 O 3.192959 -0.001978 22.758879 ( 0.0000, 0.0000, 0.0000) 10 O 1.239238 1.562250 21.424374 ( 0.0000, 0.0000, 0.0000) 11 O 5.147999 1.573730 21.440028 ( 0.0000, 0.0000, 0.0000) 12 O 0.001015 0.024047 25.671561 ( 0.0000, 0.0000, 0.0000) 13 O 4.447654 1.544305 24.618892 ( 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 3.194336 3.102771 20.179700 ( 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 0.048969 3.131496 23.380906 ( 0.0000, 0.0000, 0.0000) 23 O 3.170530 3.170606 22.803620 ( 0.0000, 0.0000, 0.0000) 24 O 1.242603 4.669507 21.410191 ( 0.0000, 0.0000, 0.0000) 25 O 5.155414 4.669674 21.431172 ( 0.0000, 0.0000, 0.0000) 26 O 0.087469 3.136978 25.886671 ( 0.0000, 0.0000, 0.0000) 27 O 4.288450 4.650022 24.741888 ( 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 3.199206 6.216709 20.189648 ( 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 0.048842 6.231171 23.385500 ( 0.0000, 0.0000, 0.0000) 37 O 3.166231 6.215090 22.612072 ( 0.0000, 0.0000, 0.0000) 38 O 1.234043 7.780641 21.409142 ( 0.0000, 0.0000, 0.0000) 39 O 5.154023 7.771760 21.420871 ( 0.0000, 0.0000, 0.0000) 40 O 0.116515 6.149282 25.870705 ( 0.0000, 0.0000, 0.0000) 41 O 4.499893 7.770989 24.784473 ( 0.0000, 0.0000, 0.0000) 42 O 1.976898 7.741595 24.731815 ( 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 -0.006616 0.007984 21.422513 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187588 1.563842 21.487738 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207523 -0.084380 24.877690 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019658 1.605319 24.660738 ( 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 0.002005 3.114963 21.419118 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191884 4.659026 21.478891 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.177709 2.973377 24.898504 ( 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 0.002208 6.225313 21.431304 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193049 7.778125 21.462734 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.050886 7.762595 24.682529 ( 0.0000, 0.0000, 0.0000) 68 O 3.152686 6.135781 26.802806 ( 0.0000, 0.0000, 0.0000) 69 O 3.029647 3.238502 26.552030 ( 0.0000, 0.0000, 0.0000) 70 O 3.187926 0.115675 26.563548 ( 0.0000, 0.0000, 0.0000) 71 O 1.977261 1.483056 24.640724 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.290517 6.307255 25.182492 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.236442 4.652927 24.900656 ( 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 06:46:35 -2.03 +inf -532.656135 4 1 iter: 2 06:47:30 -1.82 -2.31 -566.719002 35 1 iter: 3 06:48:25 -2.06 -1.40 -532.219913 4 1 iter: 4 06:49:20 -2.73 -2.53 -532.148961 3 1 iter: 5 06:50:15 -3.57 -2.84 -532.110769 3 1 iter: 6 06:51:10 -4.12 -3.17 -532.092056 3 1 iter: 7 06:52:05 -4.45 -3.29 -532.089584 2 1 iter: 8 06:53:00 -4.40 -3.34 -532.110108 3 1 iter: 9 06:53:54 -4.83 -3.11 -532.086863 3 1 iter: 10 06:54:50 -4.99 -3.44 -532.096849 3 1 iter: 11 06:55:45 -5.02 -3.41 -532.090997 3 1 iter: 12 06:56:40 -5.21 -3.45 -532.088291 3 1 iter: 13 06:57:35 -5.44 -3.88 -532.088129 2 1 iter: 14 06:58:30 -5.87 -3.91 -532.090867 2 1 iter: 15 06:59:24 -6.29 -3.92 -532.089268 2 1 iter: 16 07:00:20 -6.41 -4.18 -532.090706 2 1 iter: 17 07:01:15 -6.80 -4.12 -532.089682 2 1 iter: 18 07:02:10 -6.82 -4.16 -532.090290 2 1 iter: 19 07:03:05 -6.59 -4.25 -532.089610 2 1 iter: 20 07:04:00 -6.72 -4.39 -532.090213 2 1 iter: 21 07:04:54 -6.97 -4.39 -532.089397 2 1 iter: 22 07:05:50 -7.27 -4.57 -532.089610 2 1 iter: 23 07:06:45 -7.18 -4.75 -532.089209 2 1 iter: 24 07:07:40 -7.82 -4.74 -532.089608 2 1 Converged after 24 iterations. Dipole moment: (-68.667282, -52.643424, -0.528999) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.507515 Potential: -584.365221 External: +0.000000 XC: -392.605643 Entropy (-ST): -1.664187 Local: +24.205833 -------------------------- Free energy: -532.921701 Extrapolated: -532.089608 Dipole-layer corrected work functions: 5.685779, 7.290716 eV Fermi level: -6.48825 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.55775 0.44472 0 337 -6.54614 0.42722 0 338 -6.44799 0.26713 0 339 -6.43697 0.24970 1 336 -6.56052 0.44881 1 337 -6.52158 0.38838 1 338 -6.48829 0.33340 1 339 -6.43566 0.24766 No gap Forces in eV/Ang: 0 O 0.00061 -0.00264 -0.30439 1 O -0.00497 -0.02273 0.53374 2 O -0.45656 -0.00148 -0.66063 3 O 0.46078 0.00097 -0.66122 4 O -0.00960 0.01550 0.00262 5 O -0.05090 0.07943 0.36751 6 O -0.00700 0.00761 -0.05910 7 O 0.00224 -0.00697 -0.06830 8 O 0.02739 0.02856 -0.00769 9 O 0.07246 0.00856 -0.02246 10 O -0.00466 0.01890 0.02919 11 O 0.00334 -0.02759 0.08925 12 O 0.13829 -0.02764 0.01769 13 O 0.03439 0.13373 0.15007 14 O -0.00497 0.00708 -0.35348 15 O 0.00217 -0.00053 0.52231 16 O -0.45488 -0.00400 -0.65816 17 O 0.45247 -0.00513 -0.65811 18 O 0.00936 0.02050 0.01146 19 O -0.02639 -0.02678 0.38456 20 O -0.04665 -0.01310 -0.02126 21 O 0.04288 -0.00194 -0.03269 22 O -0.00688 0.00591 -0.02428 23 O -0.06626 -0.00970 0.06493 24 O -0.04538 -0.00726 0.00276 25 O -0.00250 -0.00193 0.01881 26 O -0.03236 0.05615 -0.12075 27 O 0.43730 0.12930 -0.08262 28 O -0.00714 0.01100 -0.35088 29 O -0.00242 0.01058 0.52889 30 O -0.45604 0.00604 -0.65477 31 O 0.45894 0.00613 -0.65399 32 O -0.00730 -0.00434 0.01115 33 O -0.01209 0.02566 0.37929 34 O -0.04862 0.00454 -0.00771 35 O 0.04308 0.00261 -0.00040 36 O -0.03996 -0.01059 0.00802 37 O -0.00976 0.01748 -0.01846 38 O -0.02603 0.00375 -0.00150 39 O -0.00076 -0.00171 0.03098 40 O 0.01354 -0.04545 -0.08213 41 O -0.18936 -0.33548 -0.00278 42 O 0.20112 -0.09913 -0.07916 43 O 0.00150 -0.00000 1.42497 44 O 0.00449 -0.00312 1.42073 45 O -0.00184 -0.00433 1.39822 46 Ru -0.00324 0.00076 1.61794 47 Ru -0.00865 0.01244 -2.38893 48 Ru 0.02329 0.14460 0.42601 49 Ru 0.03031 0.01822 -0.34545 50 Ru 0.01534 0.01664 -0.04378 51 Ru -0.02448 -0.04366 -0.02429 52 Ru 0.12714 0.14763 0.03032 53 Ru -0.12359 -0.04755 -0.02199 54 Ru -0.00061 0.00109 1.64539 55 Ru 0.00009 0.03540 -2.37362 56 Ru -0.00160 -0.05987 0.42988 57 Ru 0.00621 0.02865 -0.32561 58 Ru -0.01604 -0.02064 -0.06788 59 Ru 0.03213 0.00036 -0.15291 60 Ru -0.03049 -0.16346 -0.13532 61 Ru -0.00065 -0.00299 1.64210 62 Ru -0.00134 -0.04622 -2.36488 63 Ru 0.00958 -0.01294 0.38076 64 Ru 0.02695 -0.07211 -0.33999 65 Ru -0.04335 0.00318 -0.10038 66 Ru -0.00643 0.04584 -0.04717 67 Ru 0.05851 0.04852 -0.08920 68 O -0.00727 0.15779 0.05666 69 O -0.23658 0.06855 -0.22522 70 O 0.04896 -0.09183 0.05788 71 O -0.02695 0.04611 -0.06611 72 Ti 0.19064 0.02641 0.10878 73 Ti -0.23964 -0.02376 -0.04946 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O O Ti Oi O O O Ru ORu O O OOu O ORu Ru O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu 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 3.202987 0.019518 20.189768 ( 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 0.013786 -0.014211 23.366300 ( 0.0000, 0.0000, 0.0000) 9 O 3.194363 -0.002614 22.755273 ( 0.0000, 0.0000, 0.0000) 10 O 1.236856 1.565277 21.428896 ( 0.0000, 0.0000, 0.0000) 11 O 5.148364 1.577175 21.450083 ( 0.0000, 0.0000, 0.0000) 12 O 0.012579 0.022895 25.670383 ( 0.0000, 0.0000, 0.0000) 13 O 4.446430 1.553481 24.639872 ( 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 3.194093 3.103522 20.181570 ( 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 0.051937 3.138373 23.378795 ( 0.0000, 0.0000, 0.0000) 23 O 3.165865 3.169563 22.815696 ( 0.0000, 0.0000, 0.0000) 24 O 1.243252 4.669138 21.402652 ( 0.0000, 0.0000, 0.0000) 25 O 5.152679 4.670162 21.432327 ( 0.0000, 0.0000, 0.0000) 26 O 0.088764 3.135400 25.868747 ( 0.0000, 0.0000, 0.0000) 27 O 4.283019 4.651423 24.735760 ( 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 3.199584 6.213822 20.191929 ( 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 0.047977 6.224059 23.381302 ( 0.0000, 0.0000, 0.0000) 37 O 3.162081 6.218186 22.614838 ( 0.0000, 0.0000, 0.0000) 38 O 1.232359 7.780023 21.409872 ( 0.0000, 0.0000, 0.0000) 39 O 5.152519 7.769164 21.425982 ( 0.0000, 0.0000, 0.0000) 40 O 0.123331 6.149423 25.855615 ( 0.0000, 0.0000, 0.0000) 41 O 4.511687 7.766685 24.786974 ( 0.0000, 0.0000, 0.0000) 42 O 1.991312 7.736876 24.728070 ( 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 -0.007837 0.008479 21.424328 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186103 1.566600 21.489102 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.227151 -0.086478 24.873830 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.020630 1.600306 24.655697 ( 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 0.001171 3.117621 21.417845 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191175 4.657940 21.482608 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.159265 2.971019 24.878405 ( 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 0.000702 6.224198 21.426611 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191768 7.776397 21.463320 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.062087 7.765003 24.675501 ( 0.0000, 0.0000, 0.0000) 68 O 3.151953 6.148671 26.810324 ( 0.0000, 0.0000, 0.0000) 69 O 3.005471 3.260004 26.528509 ( 0.0000, 0.0000, 0.0000) 70 O 3.192190 0.108824 26.558761 ( 0.0000, 0.0000, 0.0000) 71 O 1.978767 1.463763 24.639462 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.289247 6.308734 25.189460 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.246694 4.652725 24.886778 ( 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 07:09:45 -1.71 +inf -533.910275 4 1 iter: 2 07:10:41 -1.24 -2.02 -641.176097 36 1 iter: 3 07:11:36 -1.52 -1.15 -532.276376 35 1 iter: 4 07:12:31 -2.32 -2.52 -532.164312 2 1 iter: 5 07:13:25 -2.80 -2.85 -532.177645 3 1 iter: 6 07:14:21 -3.44 -2.91 -532.146495 3 1 iter: 7 07:15:16 -3.84 -2.97 -532.127646 3 1 iter: 8 07:16:11 -3.92 -3.09 -532.112626 3 1 iter: 9 07:17:06 -3.94 -3.07 -532.146220 3 1 iter: 10 07:18:00 -4.01 -3.01 -532.118054 3 1 iter: 11 07:18:55 -4.17 -3.37 -532.115749 3 1 iter: 12 07:19:50 -4.35 -3.40 -532.137226 2 1 iter: 13 07:20:45 -4.63 -3.06 -532.122676 2 1 iter: 14 07:21:40 -4.85 -3.44 -532.119065 3 1 iter: 15 07:22:35 -5.19 -3.43 -532.119159 3 1 iter: 16 07:23:29 -5.07 -3.62 -532.118348 2 1 iter: 17 07:24:24 -5.36 -3.67 -532.114738 2 1 iter: 18 07:25:19 -6.06 -4.09 -532.116344 2 1 iter: 19 07:26:14 -6.27 -3.98 -532.115796 2 1 iter: 20 07:27:09 -6.37 -4.11 -532.114245 2 1 iter: 21 07:28:04 -6.59 -4.16 -532.115010 2 1 iter: 22 07:28:59 -6.66 -4.29 -532.115638 2 1 iter: 23 07:29:54 -6.83 -4.27 -532.114475 2 1 iter: 24 07:30:48 -6.98 -4.23 -532.114966 2 1 iter: 25 07:31:43 -6.93 -4.55 -532.115135 2 1 iter: 26 07:32:38 -7.11 -4.63 -532.114522 2 1 iter: 27 07:33:33 -7.55 -4.53 -532.114899 2 1 Converged after 27 iterations. Dipole moment: (-69.872171, -52.239271, -0.531622) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.334779 Potential: -585.857924 External: +0.000000 XC: -392.986471 Entropy (-ST): -1.663442 Local: +24.226437 -------------------------- Free energy: -532.946620 Extrapolated: -532.114899 Dipole-layer corrected work functions: 5.686271, 7.299166 eV Fermi level: -6.49272 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56207 0.44450 0 337 -6.55000 0.42627 0 338 -6.45042 0.26387 0 339 -6.44119 0.24930 1 336 -6.56495 0.44875 1 337 -6.52810 0.39170 1 338 -6.49344 0.33454 1 339 -6.43795 0.24427 No gap Forces in eV/Ang: 0 O 0.00040 -0.00194 -0.30605 1 O -0.00469 -0.02427 0.53661 2 O -0.45778 -0.00089 -0.66059 3 O 0.46197 0.00139 -0.66138 4 O -0.02291 0.00993 -0.08571 5 O -0.06173 0.08805 0.38520 6 O -0.00919 0.00590 -0.05533 7 O 0.00487 -0.00888 -0.06441 8 O -0.03694 0.05878 -0.02508 9 O 0.10844 0.02618 0.02385 10 O -0.00563 -0.00688 0.00452 11 O -0.00294 -0.04787 0.06446 12 O 0.08391 -0.06051 -0.01089 13 O 0.12795 0.09858 0.02686 14 O -0.00528 0.00603 -0.35480 15 O 0.00172 -0.00277 0.52886 16 O -0.45591 -0.00437 -0.65892 17 O 0.45327 -0.00548 -0.65875 18 O 0.01994 0.01051 -0.02374 19 O -0.03743 -0.03061 0.37165 20 O -0.04513 -0.01426 -0.02194 21 O 0.04123 -0.00274 -0.03460 22 O -0.01212 -0.04913 -0.05524 23 O -0.09577 0.06074 -0.03056 24 O -0.06574 0.00338 0.03636 25 O 0.02392 -0.00718 -0.00309 26 O -0.02448 0.08604 -0.03274 27 O 0.37108 0.11927 -0.07343 28 O -0.00773 0.01375 -0.35184 29 O -0.00267 0.01312 0.53691 30 O -0.45706 0.00570 -0.65454 31 O 0.46027 0.00618 -0.65407 32 O -0.01422 0.02247 -0.02179 33 O -0.01927 0.03039 0.34241 34 O -0.05373 0.00796 0.00261 35 O 0.04933 0.00530 0.01089 36 O -0.01622 0.02809 -0.04293 37 O 0.00334 -0.03388 -0.04992 38 O -0.01763 0.01107 -0.02716 39 O 0.02296 0.01578 -0.00721 40 O -0.00162 -0.08413 -0.03551 41 O -0.17106 -0.29672 -0.05524 42 O 0.05289 -0.00860 -0.08789 43 O 0.00234 0.00092 1.42001 44 O 0.00397 -0.00475 1.41930 45 O -0.00211 -0.00426 1.39597 46 Ru -0.00351 0.00127 1.61876 47 Ru -0.00868 0.00911 -2.38866 48 Ru 0.02239 0.15825 0.44931 49 Ru 0.03311 0.01323 -0.34715 50 Ru 0.02443 0.01543 -0.06014 51 Ru -0.02374 -0.07932 -0.02133 52 Ru -0.09649 0.05034 0.06313 53 Ru -0.09184 0.07187 0.03736 54 Ru -0.00101 0.00101 1.64642 55 Ru 0.00078 0.03731 -2.37764 56 Ru -0.00048 -0.04866 0.43520 57 Ru 0.00957 0.02276 -0.33822 58 Ru -0.00957 -0.04158 -0.04534 59 Ru 0.01441 0.05991 -0.17442 60 Ru 0.10768 -0.22714 -0.04628 61 Ru -0.00075 -0.00324 1.64288 62 Ru -0.00185 -0.04421 -2.36306 63 Ru 0.01030 -0.03312 0.38609 64 Ru 0.02742 -0.06503 -0.34816 65 Ru -0.03714 0.00506 -0.04493 66 Ru -0.01187 0.03736 -0.03978 67 Ru 0.08405 -0.13984 -0.00225 68 O -0.00870 0.10111 0.07318 69 O -0.25143 0.07284 -0.19284 70 O 0.06143 -0.09187 0.12041 71 O -0.08263 0.21163 -0.10483 72 Ti 0.27684 -0.02721 0.10978 73 Ti -0.27530 -0.01212 -0.04020 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O O O Ti Oi O O O Ru ORu O O OOu O ORu Ru O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu 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 3.202894 0.021189 20.191527 ( 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 0.015678 -0.014386 23.366122 ( 0.0000, 0.0000, 0.0000) 9 O 3.196960 -0.002473 22.753886 ( 0.0000, 0.0000, 0.0000) 10 O 1.235615 1.566585 21.431151 ( 0.0000, 0.0000, 0.0000) 11 O 5.148486 1.577997 21.456077 ( 0.0000, 0.0000, 0.0000) 12 O 0.019784 0.021199 25.669641 ( 0.0000, 0.0000, 0.0000) 13 O 4.448285 1.559983 24.650849 ( 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 3.194329 3.104131 20.182085 ( 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 0.053023 3.140672 23.376799 ( 0.0000, 0.0000, 0.0000) 23 O 3.161828 3.169926 22.820786 ( 0.0000, 0.0000, 0.0000) 24 O 1.242483 4.669019 21.399597 ( 0.0000, 0.0000, 0.0000) 25 O 5.151746 4.670273 21.432853 ( 0.0000, 0.0000, 0.0000) 26 O 0.088724 3.136290 25.859573 ( 0.0000, 0.0000, 0.0000) 27 O 4.287700 4.654341 24.731494 ( 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 3.199503 6.212785 20.192624 ( 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 0.047217 6.221177 23.378620 ( 0.0000, 0.0000, 0.0000) 37 O 3.160109 6.219201 22.615292 ( 0.0000, 0.0000, 0.0000) 38 O 1.231224 7.779931 21.409766 ( 0.0000, 0.0000, 0.0000) 39 O 5.152216 7.768208 21.428351 ( 0.0000, 0.0000, 0.0000) 40 O 0.126357 6.147957 25.847893 ( 0.0000, 0.0000, 0.0000) 41 O 4.514183 7.759089 24.787168 ( 0.0000, 0.0000, 0.0000) 42 O 1.999161 7.734365 24.724779 ( 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 -0.008032 0.008998 21.424217 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185008 1.566520 21.489391 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.235323 -0.086363 24.872970 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019257 1.598661 24.653620 ( 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 0.000556 3.118153 21.416382 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.191116 4.658335 21.481295 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.152057 2.966196 24.867423 ( 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 -0.000737 6.223789 21.423396 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190981 7.776370 21.462857 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.068873 7.764335 24.671712 ( 0.0000, 0.0000, 0.0000) 68 O 3.151470 6.156764 26.815346 ( 0.0000, 0.0000, 0.0000) 69 O 2.989325 3.271501 26.513823 ( 0.0000, 0.0000, 0.0000) 70 O 3.195354 0.103881 26.558718 ( 0.0000, 0.0000, 0.0000) 71 O 1.977900 1.458359 24.637140 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.293223 6.308603 25.194871 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.256460 4.652241 24.879542 ( 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 07:35:38 -2.20 +inf -533.515578 4 1 iter: 2 07:36:33 -1.44 -2.06 -619.269588 37 1 iter: 3 07:37:28 -1.66 -1.22 -532.300567 36 1 iter: 4 07:38:23 -2.57 -2.54 -532.165951 4 1 iter: 5 07:39:18 -3.03 -2.76 -532.171543 3 1 iter: 6 07:40:12 -3.57 -2.98 -532.145129 3 1 iter: 7 07:41:07 -3.85 -3.24 -532.134250 3 1 iter: 8 07:42:02 -3.94 -3.30 -532.151408 2 1 iter: 9 07:42:56 -4.36 -3.15 -532.132096 2 1 iter: 10 07:43:51 -4.48 -3.28 -532.133004 2 1 iter: 11 07:44:46 -4.63 -3.43 -532.135201 3 1 iter: 12 07:45:41 -4.72 -3.62 -532.142095 3 1 iter: 13 07:46:36 -5.18 -3.51 -532.134295 3 1 iter: 14 07:47:30 -5.34 -3.80 -532.138465 2 1 iter: 15 07:48:25 -5.50 -3.65 -532.136319 2 1 iter: 16 07:49:20 -5.84 -3.97 -532.135592 2 1 iter: 17 07:50:15 -6.14 -4.13 -532.135409 2 1 iter: 18 07:51:10 -6.35 -4.16 -532.134834 2 1 iter: 19 07:52:05 -6.61 -4.18 -532.134062 2 1 iter: 20 07:52:59 -6.84 -4.30 -532.136037 2 1 iter: 21 07:53:54 -7.01 -4.16 -532.134661 2 1 iter: 22 07:54:49 -7.03 -4.53 -532.134456 2 1 iter: 23 07:55:43 -7.13 -4.56 -532.135018 2 1 iter: 24 07:56:38 -7.54 -4.61 -532.134729 2 1 Converged after 24 iterations. Dipole moment: (-70.289121, -52.133855, -0.533597) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.700456 Potential: -586.968193 External: +0.000000 XC: -393.270969 Entropy (-ST): -1.661546 Local: +24.234750 -------------------------- Free energy: -532.965501 Extrapolated: -532.134729 Dipole-layer corrected work functions: 5.686061, 7.304950 eV Fermi level: -6.49551 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56523 0.44505 0 337 -6.55318 0.42687 0 338 -6.45177 0.26159 0 339 -6.44314 0.24800 1 336 -6.56833 0.44961 1 337 -6.53168 0.39298 1 338 -6.49662 0.33519 1 339 -6.43956 0.24245 No gap Forces in eV/Ang: 0 O 0.00026 -0.00221 -0.30578 1 O -0.00448 -0.02504 0.53746 2 O -0.45759 -0.00071 -0.66060 3 O 0.46178 0.00150 -0.66156 4 O -0.01957 0.01312 -0.10182 5 O -0.06646 0.09381 0.38636 6 O -0.00986 0.00603 -0.05280 7 O 0.00622 -0.00824 -0.06197 8 O -0.05729 0.05267 -0.02910 9 O 0.10068 0.02756 0.05673 10 O 0.00022 -0.02269 -0.01408 11 O -0.01536 -0.04500 0.01127 12 O 0.03404 -0.06505 -0.02742 13 O 0.13547 0.02502 0.01487 14 O -0.00538 0.00582 -0.35384 15 O 0.00136 -0.00251 0.52899 16 O -0.45569 -0.00442 -0.65908 17 O 0.45307 -0.00548 -0.65900 18 O 0.02132 -0.00322 -0.02746 19 O -0.04472 -0.03461 0.36149 20 O -0.04522 -0.01445 -0.02109 21 O 0.04127 -0.00344 -0.03511 22 O -0.01916 -0.06788 -0.07064 23 O -0.10900 0.09108 -0.07429 24 O -0.05414 0.00311 0.02864 25 O 0.02471 -0.01079 -0.02062 26 O -0.01615 0.04626 0.03444 27 O 0.16434 0.08521 -0.04936 28 O -0.00783 0.01531 -0.35063 29 O -0.00271 0.01408 0.53874 30 O -0.45695 0.00539 -0.65453 31 O 0.46019 0.00610 -0.65415 32 O -0.01167 0.03642 -0.03679 33 O -0.02498 0.03230 0.31898 34 O -0.05568 0.00898 0.00929 35 O 0.05203 0.00595 0.01748 36 O -0.00118 0.05309 -0.07741 37 O 0.01088 -0.05038 -0.07259 38 O -0.00731 0.01339 -0.03802 39 O 0.02215 0.02400 -0.03784 40 O 0.00368 -0.06775 -0.01681 41 O -0.01821 -0.15070 -0.05491 42 O 0.02223 0.03245 -0.10190 43 O 0.00257 0.00066 1.42172 44 O 0.00385 -0.00499 1.42174 45 O -0.00222 -0.00417 1.39818 46 Ru -0.00364 0.00114 1.61840 47 Ru -0.00870 0.00797 -2.38638 48 Ru 0.02151 0.16405 0.45088 49 Ru 0.03381 0.01072 -0.35112 50 Ru 0.01475 0.00711 -0.03955 51 Ru -0.01067 -0.07626 -0.01103 52 Ru -0.20132 -0.05661 0.08747 53 Ru -0.03318 0.12214 0.06164 54 Ru -0.00120 0.00110 1.64617 55 Ru 0.00085 0.03790 -2.37564 56 Ru 0.00093 -0.04657 0.43423 57 Ru 0.01097 0.01973 -0.34831 58 Ru -0.00512 -0.04685 -0.01079 59 Ru -0.01499 0.08148 -0.12164 60 Ru 0.15419 -0.13250 -0.02583 61 Ru -0.00070 -0.00309 1.64248 62 Ru -0.00181 -0.04382 -2.36089 63 Ru 0.01041 -0.03915 0.38137 64 Ru 0.02726 -0.06102 -0.35479 65 Ru -0.02036 0.00975 0.00895 66 Ru -0.00834 0.02118 -0.01671 67 Ru 0.05037 -0.20489 0.04414 68 O 0.00505 0.10528 0.09791 69 O -0.27970 0.07359 -0.18430 70 O 0.06427 -0.07354 0.09811 71 O -0.04506 0.18374 -0.10016 72 Ti 0.19326 -0.07474 0.09458 73 Ti -0.15605 -0.00355 -0.02697 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Oi O O O Ru ORu O O OOu O ORu Ru O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu 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 3.202649 0.023805 20.192890 ( 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 0.017500 -0.014406 23.365420 ( 0.0000, 0.0000, 0.0000) 9 O 3.201406 -0.001924 22.753051 ( 0.0000, 0.0000, 0.0000) 10 O 1.233849 1.568010 21.433951 ( 0.0000, 0.0000, 0.0000) 11 O 5.148364 1.578925 21.463900 ( 0.0000, 0.0000, 0.0000) 12 O 0.029298 0.018047 25.668028 ( 0.0000, 0.0000, 0.0000) 13 O 4.452894 1.567661 24.665253 ( 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 3.194875 3.104630 20.182516 ( 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 0.054843 3.143896 23.373506 ( 0.0000, 0.0000, 0.0000) 23 O 3.154495 3.172581 22.827214 ( 0.0000, 0.0000, 0.0000) 24 O 1.241127 4.668902 21.395366 ( 0.0000, 0.0000, 0.0000) 25 O 5.150670 4.670268 21.433112 ( 0.0000, 0.0000, 0.0000) 26 O 0.089644 3.138564 25.847795 ( 0.0000, 0.0000, 0.0000) 27 O 4.291268 4.659197 24.725890 ( 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 3.199302 6.211917 20.193084 ( 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 0.047080 6.217171 23.373900 ( 0.0000, 0.0000, 0.0000) 37 O 3.157250 6.219567 22.615662 ( 0.0000, 0.0000, 0.0000) 38 O 1.229730 7.779920 21.409037 ( 0.0000, 0.0000, 0.0000) 39 O 5.151956 7.767142 21.430862 ( 0.0000, 0.0000, 0.0000) 40 O 0.131961 6.144026 25.836825 ( 0.0000, 0.0000, 0.0000) 41 O 4.520432 7.749022 24.787213 ( 0.0000, 0.0000, 0.0000) 42 O 2.009849 7.731469 24.718837 ( 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 -0.008369 0.009648 21.424086 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183465 1.565762 21.489934 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242907 -0.088770 24.872665 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.017983 1.598098 24.651819 ( 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 -0.000279 3.118362 21.414572 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.190394 4.660032 21.479030 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.144477 2.957720 24.852550 ( 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 -0.002684 6.223407 21.419557 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189821 7.776171 21.462363 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.078758 7.760610 24.667579 ( 0.0000, 0.0000, 0.0000) 68 O 3.150881 6.168998 26.823121 ( 0.0000, 0.0000, 0.0000) 69 O 2.962060 3.290360 26.491441 ( 0.0000, 0.0000, 0.0000) 70 O 3.200503 0.096399 26.559250 ( 0.0000, 0.0000, 0.0000) 71 O 1.976891 1.451714 24.632895 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.300840 6.308693 25.203321 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.272632 4.651456 24.868279 ( 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 07:58:44 -1.92 +inf -533.445056 4 1 iter: 2 07:59:39 -1.44 -2.08 -613.446943 36 1 iter: 3 08:00:34 -1.67 -1.24 -532.263730 36 1 iter: 4 08:01:29 -2.60 -2.64 -532.180184 3 1 iter: 5 08:02:24 -3.04 -2.86 -532.194805 3 1 iter: 6 08:03:18 -3.59 -2.91 -532.160298 3 1 iter: 7 08:04:13 -3.82 -3.15 -532.153014 2 1 iter: 8 08:05:08 -3.62 -3.23 -532.324922 3 1 iter: 9 08:06:03 -4.01 -2.54 -532.151894 3 1 iter: 10 08:06:58 -4.41 -3.20 -532.154758 2 1 iter: 11 08:07:53 -4.59 -3.42 -532.152838 3 1 iter: 12 08:08:47 -4.57 -3.47 -532.163866 3 1 iter: 13 08:09:42 -4.95 -3.35 -532.155724 3 1 iter: 14 08:10:36 -5.17 -3.64 -532.158980 2 1 iter: 15 08:11:31 -5.21 -3.54 -532.153630 2 1 iter: 16 08:12:26 -5.82 -3.88 -532.154849 2 1 iter: 17 08:13:21 -6.04 -3.95 -532.153770 2 1 iter: 18 08:14:16 -6.16 -4.17 -532.154073 2 1 iter: 19 08:15:11 -6.55 -4.33 -532.153232 2 1 iter: 20 08:16:06 -6.69 -4.19 -532.155086 2 1 iter: 21 08:17:00 -6.88 -4.16 -532.153784 2 1 iter: 22 08:17:55 -7.22 -4.56 -532.153936 2 1 iter: 23 08:18:50 -7.40 -4.70 -532.154102 2 1 Converged after 23 iterations. Dipole moment: (-70.869639, -51.796196, -0.534978) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.843125 Potential: -588.716058 External: +0.000000 XC: -393.705160 Entropy (-ST): -1.658358 Local: +24.253169 -------------------------- Free energy: -532.983281 Extrapolated: -532.154102 Dipole-layer corrected work functions: 5.685227, 7.308303 eV Fermi level: -6.49677 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56746 0.44648 0 337 -6.55498 0.42771 0 338 -6.45114 0.25859 0 339 -6.44305 0.24590 1 336 -6.57078 0.45136 1 337 -6.53314 0.39330 1 338 -6.49833 0.33593 1 339 -6.43926 0.24005 No gap Forces in eV/Ang: 0 O 0.00011 -0.00266 -0.30506 1 O -0.00420 -0.02567 0.54009 2 O -0.45733 -0.00040 -0.65988 3 O 0.46153 0.00172 -0.66099 4 O -0.01428 0.00550 -0.11040 5 O -0.07178 0.10188 0.38743 6 O -0.01010 0.00725 -0.05104 7 O 0.00711 -0.00612 -0.05967 8 O -0.06662 0.03570 -0.02943 9 O 0.06660 0.02699 0.08962 10 O 0.01523 -0.04755 -0.04103 11 O -0.03095 -0.04479 -0.06275 12 O -0.01336 -0.06814 -0.04756 13 O 0.07182 -0.14196 -0.07361 14 O -0.00553 0.00596 -0.35248 15 O 0.00081 -0.00179 0.52854 16 O -0.45544 -0.00478 -0.65840 17 O 0.45291 -0.00568 -0.65848 18 O 0.01699 -0.01584 -0.02600 19 O -0.05291 -0.03985 0.34965 20 O -0.04509 -0.01470 -0.01829 21 O 0.04086 -0.00508 -0.03338 22 O -0.03994 -0.09926 -0.07034 23 O -0.08283 0.10357 -0.17426 24 O -0.03249 0.00422 0.02219 25 O 0.01699 -0.01401 -0.03837 26 O -0.01784 -0.00758 0.08517 27 O -0.10956 0.01356 -0.04639 28 O -0.00790 0.01679 -0.34854 29 O -0.00277 0.01499 0.54102 30 O -0.45679 0.00517 -0.65384 31 O 0.45992 0.00607 -0.65349 32 O -0.00791 0.04788 -0.05368 33 O -0.03214 0.03290 0.28913 34 O -0.05692 0.00974 0.01655 35 O 0.05401 0.00667 0.02491 36 O 0.01216 0.09172 -0.08760 37 O 0.02723 -0.05749 -0.09779 38 O 0.00922 0.01669 -0.03936 39 O 0.01348 0.03402 -0.07325 40 O -0.01582 -0.07165 0.03648 41 O 0.10536 -0.00704 -0.04753 42 O -0.02365 0.05338 -0.10069 43 O 0.00260 0.00059 1.42372 44 O 0.00377 -0.00536 1.42381 45 O -0.00225 -0.00444 1.40080 46 Ru -0.00387 0.00143 1.61864 47 Ru -0.00872 0.00742 -2.38034 48 Ru 0.01975 0.17361 0.45014 49 Ru 0.03510 0.00700 -0.35625 50 Ru 0.00126 -0.00476 -0.00783 51 Ru 0.00728 -0.07127 -0.00575 52 Ru -0.23163 -0.15783 0.08520 53 Ru 0.05000 0.11688 0.07867 54 Ru -0.00142 0.00095 1.64645 55 Ru 0.00073 0.03776 -2.36914 56 Ru 0.00300 -0.04647 0.43652 57 Ru 0.01263 0.01551 -0.35852 58 Ru -0.00100 -0.04301 0.01735 59 Ru -0.05032 0.09017 -0.05569 60 Ru 0.17419 0.01729 -0.02830 61 Ru -0.00059 -0.00304 1.64255 62 Ru -0.00153 -0.04344 -2.35493 63 Ru 0.01067 -0.04562 0.37204 64 Ru 0.02773 -0.05504 -0.36340 65 Ru 0.00198 0.01289 0.05150 66 Ru 0.00086 0.01745 0.01015 67 Ru 0.00534 -0.17982 0.06115 68 O 0.03261 0.09985 0.13816 69 O -0.20883 0.06749 -0.14553 70 O 0.05985 -0.01268 0.07495 71 O 0.01011 0.09956 -0.06662 72 Ti 0.02995 -0.10580 0.07828 73 Ti 0.11749 0.01638 0.01791 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Oi O O O Ru ORu O O OOu O ORu Ru O O Ru O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu 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 3.202129 0.024246 20.190163 ( 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 0.016233 -0.012965 23.364492 ( 0.0000, 0.0000, 0.0000) 9 O 3.204330 -0.001143 22.754690 ( 0.0000, 0.0000, 0.0000) 10 O 1.234013 1.567188 21.433523 ( 0.0000, 0.0000, 0.0000) 11 O 5.147736 1.577504 21.464155 ( 0.0000, 0.0000, 0.0000) 12 O 0.031377 0.015801 25.667093 ( 0.0000, 0.0000, 0.0000) 13 O 4.456020 1.567586 24.666788 ( 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 3.195465 3.104680 20.181988 ( 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 0.053712 3.141389 23.371247 ( 0.0000, 0.0000, 0.0000) 23 O 3.151190 3.174699 22.824045 ( 0.0000, 0.0000, 0.0000) 24 O 1.239689 4.668933 21.395822 ( 0.0000, 0.0000, 0.0000) 25 O 5.151065 4.669924 21.432523 ( 0.0000, 0.0000, 0.0000) 26 O 0.088373 3.139579 25.847934 ( 0.0000, 0.0000, 0.0000) 27 O 4.296558 4.661712 24.723426 ( 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 3.198965 6.212896 20.191924 ( 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 0.046647 6.219147 23.371721 ( 0.0000, 0.0000, 0.0000) 37 O 3.157638 6.218567 22.613092 ( 0.0000, 0.0000, 0.0000) 38 O 1.229492 7.780380 21.408042 ( 0.0000, 0.0000, 0.0000) 39 O 5.152408 7.767910 21.429748 ( 0.0000, 0.0000, 0.0000) 40 O 0.131446 6.141701 25.836393 ( 0.0000, 0.0000, 0.0000) 41 O 4.519980 7.743476 24.785733 ( 0.0000, 0.0000, 0.0000) 42 O 2.011906 7.731506 24.715390 ( 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 -0.008121 0.009840 21.423275 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183264 1.563364 21.489494 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.239450 -0.090137 24.874959 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.016923 1.599833 24.652941 ( 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 -0.000608 3.117005 21.413945 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.189760 4.662133 21.475340 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.147719 2.955716 24.849356 ( 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 -0.003432 6.223778 21.419116 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189714 7.777375 21.461814 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.080129 7.757192 24.667400 ( 0.0000, 0.0000, 0.0000) 68 O 3.151466 6.173734 26.827259 ( 0.0000, 0.0000, 0.0000) 69 O 2.953026 3.292987 26.484184 ( 0.0000, 0.0000, 0.0000) 70 O 3.202794 0.094364 26.562273 ( 0.0000, 0.0000, 0.0000) 71 O 1.976050 1.455543 24.630271 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.304522 6.305632 25.207260 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.274321 4.651193 24.867959 ( 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 08:20:55 -2.76 +inf -532.255713 3 1 iter: 2 08:21:51 -2.30 -2.51 -544.649651 3 1 iter: 3 08:22:46 -2.50 -1.57 -532.228637 3 1 iter: 4 08:23:41 -3.32 -2.77 -532.202814 3 1 iter: 5 08:24:36 -3.76 -3.05 -532.177442 3 1 iter: 6 08:25:30 -4.13 -3.24 -532.168550 3 1 iter: 7 08:26:25 -4.67 -3.60 -532.167350 2 1 iter: 8 08:27:20 -4.95 -3.67 -532.169961 2 1 iter: 9 08:28:15 -5.04 -3.61 -532.163755 2 1 iter: 10 08:29:10 -5.46 -3.69 -532.168027 2 1 iter: 11 08:30:04 -5.52 -3.86 -532.164724 3 1 iter: 12 08:30:59 -5.78 -4.00 -532.165975 2 1 iter: 13 08:31:54 -6.12 -4.32 -532.165381 2 1 iter: 14 08:32:49 -6.59 -4.38 -532.165628 2 1 iter: 15 08:33:43 -6.65 -4.44 -532.164484 2 1 iter: 16 08:34:38 -6.91 -4.06 -532.166055 2 1 iter: 17 08:35:33 -7.21 -4.37 -532.165260 2 1 iter: 18 08:36:28 -7.35 -4.51 -532.165691 2 1 iter: 19 08:37:23 -7.44 -4.65 -532.165634 2 1 Converged after 19 iterations. Dipole moment: (-70.744824, -51.710561, -0.532989) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.422933 Potential: -589.196793 External: +0.000000 XC: -393.818469 Entropy (-ST): -1.656402 Local: +24.254897 -------------------------- Free energy: -532.993835 Extrapolated: -532.165634 Dipole-layer corrected work functions: 5.685448, 7.302490 eV Fermi level: -6.49397 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56482 0.44672 0 337 -6.55301 0.42897 0 338 -6.44811 0.25822 0 339 -6.43974 0.24510 1 336 -6.56825 0.45174 1 337 -6.52942 0.39180 1 338 -6.49516 0.33531 1 339 -6.43707 0.24097 No gap Forces in eV/Ang: 0 O 0.00003 -0.00355 -0.30436 1 O -0.00428 -0.02514 0.54111 2 O -0.45753 -0.00048 -0.65955 3 O 0.46180 0.00170 -0.66068 4 O -0.00905 -0.00221 -0.08517 5 O -0.07082 0.10403 0.37951 6 O -0.00872 0.00950 -0.05292 7 O 0.00592 -0.00296 -0.06171 8 O -0.05245 0.01460 -0.01044 9 O 0.03154 0.01327 0.09333 10 O 0.02199 -0.03987 -0.04520 11 O -0.03437 -0.03120 -0.07172 12 O -0.02676 -0.05610 -0.05234 13 O 0.00069 -0.16506 -0.05672 14 O -0.00560 0.00654 -0.35176 15 O 0.00055 -0.00019 0.52468 16 O -0.45570 -0.00491 -0.65767 17 O 0.45341 -0.00572 -0.65797 18 O 0.00725 -0.02373 -0.00278 19 O -0.05381 -0.04298 0.34789 20 O -0.04567 -0.01455 -0.01795 21 O 0.04138 -0.00636 -0.03305 22 O -0.03748 -0.05113 -0.03409 23 O -0.02760 0.08984 -0.13358 24 O -0.01954 0.00227 0.00781 25 O 0.00248 -0.01460 -0.04424 26 O -0.01911 -0.01858 0.09843 27 O -0.24005 -0.04325 -0.04272 28 O -0.00774 0.01683 -0.34749 29 O -0.00271 0.01406 0.53794 30 O -0.45714 0.00522 -0.65367 31 O 0.46009 0.00604 -0.65317 32 O -0.00285 0.05112 -0.04851 33 O -0.03420 0.03170 0.28660 34 O -0.05532 0.00880 0.01584 35 O 0.05235 0.00604 0.02338 36 O 0.02280 0.05925 -0.05772 37 O 0.02912 -0.03181 -0.08700 38 O 0.01856 0.01411 -0.02549 39 O -0.00534 0.03201 -0.07163 40 O 0.01918 -0.04807 0.05174 41 O 0.08595 0.06808 -0.02733 42 O -0.04220 0.00553 -0.07193 43 O 0.00202 0.00027 1.42286 44 O 0.00402 -0.00491 1.42070 45 O -0.00202 -0.00487 1.39859 46 Ru -0.00387 0.00142 1.61992 47 Ru -0.00855 0.00861 -2.38277 48 Ru 0.01952 0.17278 0.43050 49 Ru 0.03453 0.00738 -0.36116 50 Ru -0.00830 -0.01250 0.01413 51 Ru 0.01453 -0.04721 -0.00715 52 Ru -0.14668 -0.15633 0.06842 53 Ru 0.09109 0.03126 0.06318 54 Ru -0.00141 0.00097 1.64735 55 Ru 0.00019 0.03719 -2.36914 56 Ru 0.00453 -0.05290 0.43293 57 Ru 0.01245 0.01510 -0.36138 58 Ru -0.00387 -0.03366 0.01178 59 Ru -0.05481 0.05967 -0.02646 60 Ru 0.14522 0.06903 -0.14481 61 Ru -0.00056 -0.00297 1.64333 62 Ru -0.00110 -0.04449 -2.35877 63 Ru 0.01102 -0.03785 0.35812 64 Ru 0.02791 -0.05469 -0.36746 65 Ru 0.01153 0.01341 0.03844 66 Ru 0.00843 0.01863 0.01251 67 Ru -0.02605 -0.06797 0.02898 68 O 0.04726 0.07675 0.14238 69 O -0.17876 0.09976 -0.09220 70 O 0.05552 0.00871 0.03687 71 O 0.05194 0.00923 -0.01955 72 Ti -0.06758 -0.06305 0.07558 73 Ti 0.24491 0.00019 -0.00705 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu 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 3.201224 0.025523 20.185401 ( 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 0.014124 -0.011075 23.362959 ( 0.0000, 0.0000, 0.0000) 9 O 3.209819 0.000249 22.758728 ( 0.0000, 0.0000, 0.0000) 10 O 1.234189 1.565728 21.432795 ( 0.0000, 0.0000, 0.0000) 11 O 5.146092 1.575438 21.465262 ( 0.0000, 0.0000, 0.0000) 12 O 0.036262 0.010697 25.664066 ( 0.0000, 0.0000, 0.0000) 13 O 4.460919 1.565348 24.671431 ( 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 3.196457 3.104248 20.181573 ( 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 0.052218 3.138742 23.367015 ( 0.0000, 0.0000, 0.0000) 23 O 3.144457 3.180498 22.819363 ( 0.0000, 0.0000, 0.0000) 24 O 1.237120 4.669001 21.395101 ( 0.0000, 0.0000, 0.0000) 25 O 5.151146 4.669146 21.430776 ( 0.0000, 0.0000, 0.0000) 26 O 0.086961 3.141511 25.846536 ( 0.0000, 0.0000, 0.0000) 27 O 4.296818 4.664973 24.717601 ( 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 3.198444 6.215071 20.189520 ( 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 0.046932 6.221206 23.366478 ( 0.0000, 0.0000, 0.0000) 37 O 3.157830 6.216762 22.608320 ( 0.0000, 0.0000, 0.0000) 38 O 1.229248 7.781252 21.406074 ( 0.0000, 0.0000, 0.0000) 39 O 5.152602 7.769242 21.427486 ( 0.0000, 0.0000, 0.0000) 40 O 0.133685 6.135905 25.833566 ( 0.0000, 0.0000, 0.0000) 41 O 4.523395 7.735408 24.783480 ( 0.0000, 0.0000, 0.0000) 42 O 2.016603 7.730265 24.707706 ( 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 -0.008211 0.009923 21.422778 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182876 1.559181 21.488946 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.234783 -0.096465 24.878976 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.017778 1.601682 24.655215 ( 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 -0.001398 3.114682 21.412712 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187373 4.666487 21.469582 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.152561 2.951913 24.836548 ( 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 -0.004634 6.224433 21.418007 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189453 7.779260 21.461267 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.084392 7.751257 24.666261 ( 0.0000, 0.0000, 0.0000) 68 O 3.153215 6.185062 26.838039 ( 0.0000, 0.0000, 0.0000) 69 O 2.928780 3.305715 26.466024 ( 0.0000, 0.0000, 0.0000) 70 O 3.208601 0.089864 26.566862 ( 0.0000, 0.0000, 0.0000) 71 O 1.976204 1.457450 24.625526 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.309595 6.301334 25.216901 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.275474 4.650466 24.863293 ( 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 08:39:28 -2.12 +inf -532.187941 3 1 iter: 2 08:40:23 -2.91 -2.99 -532.764024 3 1 iter: 3 08:41:17 -3.35 -2.26 -532.204036 3 1 iter: 4 08:42:12 -3.92 -2.80 -532.192944 3 1 iter: 5 08:43:07 -4.33 -3.16 -532.206435 3 1 iter: 6 08:44:01 -4.54 -3.12 -532.186923 3 1 iter: 7 08:44:56 -4.70 -3.44 -532.184881 2 1 iter: 8 08:45:51 -4.85 -3.43 -532.186121 2 1 iter: 9 08:46:46 -4.96 -3.63 -532.183869 2 1 iter: 10 08:47:41 -5.17 -3.47 -532.184040 3 1 iter: 11 08:48:36 -5.32 -3.56 -532.189995 3 1 iter: 12 08:49:30 -5.42 -3.75 -532.184126 3 1 iter: 13 08:50:25 -5.67 -3.82 -532.183324 2 1 iter: 14 08:51:20 -5.95 -3.64 -532.184911 2 1 iter: 15 08:52:15 -6.46 -4.00 -532.184985 2 1 iter: 16 08:53:10 -6.33 -4.01 -532.185708 2 1 iter: 17 08:54:04 -5.96 -4.25 -532.187900 2 1 iter: 18 08:55:04 -6.72 -4.14 -532.186643 2 1 iter: 19 08:55:59 -7.06 -4.36 -532.185787 2 1 iter: 20 08:56:54 -6.81 -4.32 -532.187195 2 1 iter: 21 08:57:48 -6.92 -4.27 -532.186902 2 1 iter: 22 08:58:43 -7.21 -4.46 -532.186540 2 1 iter: 23 08:59:38 -7.63 -4.73 -532.186533 2 1 Converged after 23 iterations. Dipole moment: (-70.888046, -51.155503, -0.532019) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.064329 Potential: -589.722508 External: +0.000000 XC: -393.961667 Entropy (-ST): -1.650772 Local: +24.258699 -------------------------- Free energy: -533.011919 Extrapolated: -532.186533 Dipole-layer corrected work functions: 5.685486, 7.299585 eV Fermi level: -6.49254 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56435 0.44814 0 337 -6.55353 0.43195 0 338 -6.44674 0.25832 0 339 -6.43724 0.24345 1 336 -6.56745 0.45266 1 337 -6.52584 0.38833 1 338 -6.49315 0.33437 1 339 -6.43576 0.24117 No gap Forces in eV/Ang: 0 O -0.00016 -0.00497 -0.30474 1 O -0.00416 -0.02459 0.54237 2 O -0.45704 -0.00069 -0.66028 3 O 0.46147 0.00155 -0.66137 4 O -0.00116 -0.01084 -0.04914 5 O -0.06971 0.10707 0.37283 6 O -0.00641 0.01373 -0.05738 7 O 0.00344 0.00169 -0.06646 8 O -0.02647 -0.00858 -0.00680 9 O -0.00868 -0.01231 0.08111 10 O 0.02642 -0.03197 -0.04795 11 O -0.03731 -0.02730 -0.08652 12 O -0.02425 -0.05008 -0.02258 13 O -0.08887 -0.14645 -0.03158 14 O -0.00580 0.00751 -0.35211 15 O -0.00025 0.00247 0.51787 16 O -0.45535 -0.00535 -0.65774 17 O 0.45341 -0.00591 -0.65833 18 O -0.00990 -0.02806 0.01562 19 O -0.05557 -0.04863 0.34061 20 O -0.04675 -0.01527 -0.01636 21 O 0.04232 -0.00896 -0.03155 22 O -0.03733 -0.03586 0.01959 23 O 0.05095 0.04367 -0.09127 24 O 0.00535 0.00216 -0.00188 25 O -0.01699 -0.01003 -0.04830 26 O -0.03591 -0.02248 0.10659 27 O -0.21508 -0.08159 -0.01960 28 O -0.00758 0.01697 -0.34699 29 O -0.00291 0.01253 0.53402 30 O -0.45678 0.00558 -0.65444 31 O 0.45946 0.00618 -0.65378 32 O 0.00088 0.04366 -0.03136 33 O -0.03689 0.03080 0.27417 34 O -0.05130 0.00786 0.01215 35 O 0.04780 0.00608 0.01938 36 O 0.02893 0.04067 0.00269 37 O 0.04486 0.00803 -0.07203 38 O 0.02514 0.00995 -0.00200 39 O -0.02229 0.03141 -0.06561 40 O 0.03660 -0.00682 0.07606 41 O 0.01405 0.10718 0.01176 42 O -0.06332 -0.06777 -0.04410 43 O 0.00123 -0.00003 1.42608 44 O 0.00418 -0.00493 1.42054 45 O -0.00161 -0.00540 1.39998 46 Ru -0.00398 0.00149 1.61949 47 Ru -0.00829 0.01086 -2.38573 48 Ru 0.01735 0.17578 0.40681 49 Ru 0.03497 0.00518 -0.36768 50 Ru -0.02530 -0.01810 0.03367 51 Ru 0.02357 -0.02501 -0.01543 52 Ru 0.01885 -0.09851 0.02270 53 Ru 0.12047 -0.08588 0.00788 54 Ru -0.00145 0.00062 1.64629 55 Ru -0.00058 0.03615 -2.36722 56 Ru 0.00859 -0.06441 0.43417 57 Ru 0.01250 0.01439 -0.36589 58 Ru -0.00889 -0.01203 -0.00035 59 Ru -0.04645 0.02710 0.01177 60 Ru 0.04620 0.15207 -0.12030 61 Ru -0.00054 -0.00248 1.64209 62 Ru -0.00056 -0.04619 -2.36482 63 Ru 0.01217 -0.02593 0.33436 64 Ru 0.02965 -0.05195 -0.37292 65 Ru 0.01676 0.01145 0.00648 66 Ru 0.02270 0.01974 0.01048 67 Ru -0.09593 0.07874 -0.04508 68 O 0.07516 0.06745 0.14018 69 O -0.15477 0.13051 -0.15863 70 O 0.02986 0.02519 -0.00327 71 O 0.09109 -0.09411 0.01151 72 Ti -0.12470 -0.00217 0.07749 73 Ti 0.26989 -0.02588 0.00729 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu 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 3.200438 0.027096 20.181423 ( 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 0.012710 -0.009666 23.361462 ( 0.0000, 0.0000, 0.0000) 9 O 3.215259 0.001262 22.762654 ( 0.0000, 0.0000, 0.0000) 10 O 1.234230 1.564499 21.432368 ( 0.0000, 0.0000, 0.0000) 11 O 5.144216 1.573628 21.467113 ( 0.0000, 0.0000, 0.0000) 12 O 0.042757 0.005099 25.660985 ( 0.0000, 0.0000, 0.0000) 13 O 4.464352 1.563992 24.679469 ( 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 3.197237 3.103764 20.181548 ( 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 0.050664 3.136345 23.362714 ( 0.0000, 0.0000, 0.0000) 23 O 3.138051 3.185773 22.815709 ( 0.0000, 0.0000, 0.0000) 24 O 1.234847 4.669044 21.393255 ( 0.0000, 0.0000, 0.0000) 25 O 5.150615 4.668421 21.428836 ( 0.0000, 0.0000, 0.0000) 26 O 0.084924 3.142512 25.843411 ( 0.0000, 0.0000, 0.0000) 27 O 4.295841 4.667464 24.710756 ( 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 3.198003 6.217025 20.187321 ( 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 0.047023 6.222847 23.360809 ( 0.0000, 0.0000, 0.0000) 37 O 3.157981 6.215822 22.603218 ( 0.0000, 0.0000, 0.0000) 38 O 1.228955 7.782091 21.404356 ( 0.0000, 0.0000, 0.0000) 39 O 5.152390 7.770440 21.425555 ( 0.0000, 0.0000, 0.0000) 40 O 0.136632 6.131059 25.829332 ( 0.0000, 0.0000, 0.0000) 41 O 4.528058 7.727860 24.781765 ( 0.0000, 0.0000, 0.0000) 42 O 2.022650 7.727719 24.699405 ( 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 -0.008751 0.009939 21.422844 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182534 1.555339 21.488422 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.234234 -0.103305 24.882338 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019790 1.601755 24.656324 ( 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 -0.002393 3.112852 21.411362 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.184642 4.670750 21.464849 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.154059 2.950218 24.820626 ( 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 -0.005913 6.224953 21.416236 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189256 7.781007 21.460916 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.089056 7.746706 24.663344 ( 0.0000, 0.0000, 0.0000) 68 O 3.155630 6.198728 26.851111 ( 0.0000, 0.0000, 0.0000) 69 O 2.900694 3.321827 26.442538 ( 0.0000, 0.0000, 0.0000) 70 O 3.214995 0.084643 26.570511 ( 0.0000, 0.0000, 0.0000) 71 O 1.977278 1.455531 24.620783 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.312841 6.296740 25.228004 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.275375 4.649488 24.857298 ( 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 09:01:43 -2.05 +inf -532.212059 3 1 iter: 2 09:02:38 -2.95 -3.09 -532.207040 3 1 iter: 3 09:03:33 -3.39 -3.02 -532.532383 2 1 iter: 4 09:04:28 -3.69 -2.38 -532.199525 3 1 iter: 5 09:05:23 -4.17 -3.26 -532.223011 3 1 iter: 6 09:06:17 -4.46 -3.12 -532.205129 3 1 iter: 7 09:07:12 -4.58 -3.41 -532.200309 2 1 iter: 8 09:08:07 -4.76 -3.51 -532.200304 2 1 iter: 9 09:09:01 -4.97 -3.54 -532.205093 2 1 iter: 10 09:09:56 -4.96 -3.55 -532.197472 2 1 iter: 11 09:10:51 -5.26 -3.30 -532.202298 2 1 iter: 12 09:11:46 -5.52 -3.94 -532.199912 2 1 iter: 13 09:12:41 -6.04 -3.98 -532.200953 2 1 iter: 14 09:13:36 -6.31 -4.11 -532.201243 2 1 iter: 15 09:14:30 -6.30 -4.22 -532.202614 2 1 iter: 16 09:15:25 -6.41 -4.07 -532.199623 2 1 iter: 17 09:16:20 -6.13 -3.81 -532.202382 2 1 iter: 18 09:17:15 -6.66 -4.32 -532.201363 2 1 iter: 19 09:18:10 -6.52 -4.33 -532.202532 2 1 iter: 20 09:19:04 -6.82 -4.27 -532.201977 2 1 iter: 21 09:19:59 -7.09 -4.55 -532.201982 2 1 iter: 22 09:20:54 -7.05 -4.58 -532.201253 2 1 iter: 23 09:21:49 -7.68 -4.61 -532.201703 2 1 Converged after 23 iterations. Dipole moment: (-71.153670, -50.423174, -0.531444) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.793768 Potential: -590.316184 External: +0.000000 XC: -394.114631 Entropy (-ST): -1.646061 Local: +24.258375 -------------------------- Free energy: -533.024733 Extrapolated: -532.201703 Dipole-layer corrected work functions: 5.685373, 7.297728 eV Fermi level: -6.49155 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56450 0.44979 0 337 -6.55416 0.43440 0 338 -6.44641 0.25936 0 339 -6.43533 0.24203 1 336 -6.56676 0.45309 1 337 -6.52325 0.38572 1 338 -6.49168 0.33354 1 339 -6.43441 0.24060 No gap Forces in eV/Ang: 0 O -0.00045 -0.00633 -0.30428 1 O -0.00393 -0.02442 0.54585 2 O -0.45702 -0.00088 -0.66013 3 O 0.46158 0.00137 -0.66117 4 O 0.01032 -0.02842 -0.00539 5 O -0.07063 0.11112 0.36825 6 O -0.00436 0.01824 -0.06099 7 O 0.00125 0.00687 -0.07063 8 O -0.00319 -0.03253 0.00659 9 O -0.05065 -0.04023 0.06211 10 O 0.02655 -0.02546 -0.05113 11 O -0.03645 -0.02345 -0.10210 12 O -0.02055 -0.01296 0.01854 13 O -0.16717 -0.11868 -0.04201 14 O -0.00601 0.00794 -0.35143 15 O -0.00110 0.00470 0.51316 16 O -0.45544 -0.00571 -0.65697 17 O 0.45378 -0.00605 -0.65787 18 O -0.02563 -0.03176 0.03482 19 O -0.05835 -0.05525 0.33073 20 O -0.04816 -0.01610 -0.01388 21 O 0.04369 -0.01188 -0.02879 22 O -0.03395 -0.02213 0.08056 23 O 0.10829 -0.00508 -0.09584 24 O 0.02727 0.00239 -0.00770 25 O -0.02908 -0.00629 -0.04816 26 O -0.04905 -0.02342 0.11287 27 O -0.16806 -0.11100 0.02438 28 O -0.00759 0.01796 -0.34569 29 O -0.00323 0.01139 0.53256 30 O -0.45680 0.00582 -0.65422 31 O 0.45932 0.00628 -0.65352 32 O 0.00221 0.04022 -0.00971 33 O -0.04031 0.03106 0.25481 34 O -0.04846 0.00714 0.01033 35 O 0.04459 0.00626 0.01689 36 O 0.03700 0.02404 0.05763 37 O 0.04711 0.04860 -0.03983 38 O 0.02962 0.00641 0.01797 39 O -0.03142 0.02912 -0.06150 40 O 0.06552 0.03382 0.09883 41 O -0.06465 0.14450 0.06261 42 O -0.10354 -0.15100 -0.00227 43 O 0.00054 -0.00021 1.42850 44 O 0.00417 -0.00519 1.41988 45 O -0.00107 -0.00594 1.40057 46 Ru -0.00409 0.00148 1.62101 47 Ru -0.00795 0.01257 -2.38673 48 Ru 0.01507 0.17950 0.38108 49 Ru 0.03605 0.00302 -0.37222 50 Ru -0.02894 -0.01881 0.03156 51 Ru 0.02647 -0.00580 -0.02306 52 Ru 0.12380 -0.01963 -0.00194 53 Ru 0.12930 -0.16768 -0.01520 54 Ru -0.00155 0.00042 1.64717 55 Ru -0.00112 0.03609 -2.36448 56 Ru 0.01225 -0.07443 0.43715 57 Ru 0.01317 0.01293 -0.37110 58 Ru -0.01656 0.00046 -0.01817 59 Ru -0.03057 -0.01231 0.01555 60 Ru 0.02867 0.14102 -0.13746 61 Ru -0.00057 -0.00200 1.64275 62 Ru -0.00032 -0.04807 -2.36895 63 Ru 0.01411 -0.01590 0.31190 64 Ru 0.03135 -0.04876 -0.37892 65 Ru 0.01919 0.00677 -0.02413 66 Ru 0.03001 0.03351 0.00263 67 Ru -0.12788 0.16157 -0.08944 68 O 0.10913 0.04075 0.04141 69 O -0.13453 0.15446 -0.17392 70 O -0.02331 0.02116 -0.06053 71 O 0.12262 -0.18123 0.01626 72 Ti -0.14037 0.03997 0.14149 73 Ti 0.25293 -0.05243 0.03533 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O ORu 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 3.199877 0.028292 20.178055 ( 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 0.011577 -0.008780 23.360240 ( 0.0000, 0.0000, 0.0000) 9 O 3.219748 0.001708 22.766587 ( 0.0000, 0.0000, 0.0000) 10 O 1.234399 1.563227 21.431652 ( 0.0000, 0.0000, 0.0000) 11 O 5.142190 1.571845 21.468155 ( 0.0000, 0.0000, 0.0000) 12 O 0.048952 0.000064 25.658493 ( 0.0000, 0.0000, 0.0000) 13 O 4.465710 1.562247 24.687066 ( 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 3.197681 3.103070 20.181880 ( 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 0.048955 3.133881 23.359474 ( 0.0000, 0.0000, 0.0000) 23 O 3.133098 3.190233 22.811418 ( 0.0000, 0.0000, 0.0000) 24 O 1.233078 4.669105 21.391250 ( 0.0000, 0.0000, 0.0000) 25 O 5.149798 4.667735 21.426672 ( 0.0000, 0.0000, 0.0000) 26 O 0.082455 3.142824 25.840984 ( 0.0000, 0.0000, 0.0000) 27 O 4.293736 4.668645 24.704665 ( 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 3.197622 6.219067 20.185363 ( 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 0.047305 6.224558 23.355934 ( 0.0000, 0.0000, 0.0000) 37 O 3.158412 6.215629 22.598268 ( 0.0000, 0.0000, 0.0000) 38 O 1.228889 7.782900 21.402994 ( 0.0000, 0.0000, 0.0000) 39 O 5.151919 7.771712 21.423391 ( 0.0000, 0.0000, 0.0000) 40 O 0.139988 6.127414 25.825890 ( 0.0000, 0.0000, 0.0000) 41 O 4.532009 7.722352 24.780970 ( 0.0000, 0.0000, 0.0000) 42 O 2.027435 7.723824 24.691826 ( 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 -0.009484 0.009832 21.423091 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182400 1.551888 21.487774 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.235430 -0.109582 24.885359 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.022837 1.600447 24.657121 ( 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 -0.003496 3.111301 21.409964 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.181904 4.674471 21.460763 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.155288 2.949764 24.804172 ( 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 -0.006956 6.225391 21.414332 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189274 7.782881 21.460656 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.092652 7.743460 24.659763 ( 0.0000, 0.0000, 0.0000) 68 O 3.158957 6.211950 26.863185 ( 0.0000, 0.0000, 0.0000) 69 O 2.873216 3.338392 26.418652 ( 0.0000, 0.0000, 0.0000) 70 O 3.220467 0.079704 26.572879 ( 0.0000, 0.0000, 0.0000) 71 O 1.979404 1.451422 24.616332 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.314500 6.292531 25.240029 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.273268 4.648177 24.852015 ( 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 09:23:54 -2.08 +inf -532.239315 3 1 iter: 2 09:24:49 -2.91 -3.10 -532.367665 3 1 iter: 3 09:25:44 -3.41 -2.41 -532.303653 3 1 iter: 4 09:26:39 -3.80 -2.70 -532.247447 3 1 iter: 5 09:27:34 -4.28 -3.09 -532.233696 3 1 iter: 6 09:28:29 -4.54 -3.18 -532.225425 2 1 iter: 7 09:29:24 -4.66 -3.36 -532.216349 2 1 iter: 8 09:30:18 -4.96 -3.55 -532.221249 3 1 iter: 9 09:31:13 -4.94 -3.58 -532.213847 2 1 iter: 10 09:32:08 -4.99 -3.46 -532.221183 2 1 iter: 11 09:33:03 -5.37 -3.53 -532.217719 3 1 iter: 12 09:33:58 -5.73 -3.88 -532.216590 2 1 iter: 13 09:34:53 -6.10 -4.05 -532.217308 2 1 iter: 14 09:35:47 -6.38 -4.24 -532.218236 2 1 iter: 15 09:36:42 -6.67 -4.21 -532.216958 2 1 iter: 16 09:37:36 -6.65 -4.27 -532.218197 2 1 iter: 17 09:38:31 -6.65 -4.21 -532.217826 2 1 iter: 18 09:39:26 -6.79 -4.22 -532.217660 2 1 iter: 19 09:40:21 -6.92 -4.56 -532.217984 2 1 iter: 20 09:41:16 -7.04 -4.49 -532.218192 2 1 iter: 21 09:42:11 -7.37 -4.47 -532.217375 2 1 iter: 22 09:43:06 -7.59 -4.68 -532.217880 2 1 Converged after 22 iterations. Dipole moment: (-71.429113, -49.629921, -0.530316) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +429.427764 Potential: -590.817161 External: +0.000000 XC: -394.253561 Entropy (-ST): -1.641797 Local: +24.245976 -------------------------- Free energy: -533.038779 Extrapolated: -532.217880 Dipole-layer corrected work functions: 5.685168, 7.294100 eV Fermi level: -6.48963 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56396 0.45180 0 337 -6.55352 0.43632 0 338 -6.44513 0.26037 0 339 -6.43295 0.24131 1 336 -6.56491 0.45318 1 337 -6.52005 0.38363 1 338 -6.48939 0.33293 1 339 -6.43166 0.23933 Gap: 0.017 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=338, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00078 -0.00739 -0.30429 1 O -0.00369 -0.02417 0.54835 2 O -0.45669 -0.00079 -0.66061 3 O 0.46139 0.00149 -0.66161 4 O 0.01922 -0.04814 0.03090 5 O -0.07190 0.11401 0.36420 6 O -0.00256 0.02243 -0.06383 7 O -0.00075 0.01117 -0.07437 8 O 0.01349 -0.04897 0.01806 9 O -0.07465 -0.06126 0.02116 10 O 0.02119 -0.01582 -0.04924 11 O -0.02554 -0.01900 -0.10879 12 O -0.01964 0.03468 0.05692 13 O -0.18010 -0.09078 -0.05185 14 O -0.00622 0.00791 -0.35152 15 O -0.00180 0.00690 0.50897 16 O -0.45515 -0.00614 -0.65682 17 O 0.45370 -0.00630 -0.65797 18 O -0.03825 -0.03156 0.04314 19 O -0.06103 -0.06138 0.31854 20 O -0.04963 -0.01711 -0.01166 21 O 0.04523 -0.01445 -0.02640 22 O -0.01969 -0.01227 0.13187 23 O 0.12512 -0.05213 -0.13497 24 O 0.03174 0.00005 -0.01036 25 O -0.03226 -0.00172 -0.04306 26 O -0.05089 -0.02556 0.10895 27 O -0.07417 -0.08833 0.07173 28 O -0.00767 0.01915 -0.34512 29 O -0.00360 0.00990 0.53117 30 O -0.45648 0.00588 -0.65462 31 O 0.45890 0.00619 -0.65397 32 O 0.00133 0.03576 0.00855 33 O -0.04290 0.03236 0.23296 34 O -0.04557 0.00659 0.00845 35 O 0.04131 0.00669 0.01444 36 O 0.03755 0.01270 0.09986 37 O 0.03213 0.08058 -0.01238 38 O 0.02670 0.00124 0.03129 39 O -0.02876 0.02358 -0.05436 40 O 0.09950 0.04111 0.07947 41 O -0.11588 0.11770 0.08727 42 O -0.13691 -0.16086 0.06407 43 O -0.00000 0.00006 1.43122 44 O 0.00404 -0.00533 1.41954 45 O -0.00054 -0.00695 1.40132 46 Ru -0.00417 0.00170 1.62168 47 Ru -0.00766 0.01447 -2.38721 48 Ru 0.01302 0.18268 0.35713 49 Ru 0.03735 0.00140 -0.37542 50 Ru -0.02589 -0.01546 0.01874 51 Ru 0.02154 0.00213 -0.02839 52 Ru 0.17375 0.04143 -0.04398 53 Ru 0.11558 -0.21141 -0.02321 54 Ru -0.00167 0.00059 1.64715 55 Ru -0.00148 0.03628 -2.36224 56 Ru 0.01525 -0.08381 0.44075 57 Ru 0.01396 0.01145 -0.37638 58 Ru -0.02028 0.00846 -0.02812 59 Ru -0.00989 -0.03362 0.00642 60 Ru 0.01817 0.09368 -0.13374 61 Ru -0.00062 -0.00210 1.64255 62 Ru -0.00030 -0.05023 -2.37191 63 Ru 0.01627 -0.00679 0.29223 64 Ru 0.03290 -0.04602 -0.38380 65 Ru 0.01861 0.00122 -0.04491 66 Ru 0.03166 0.04181 -0.00322 67 Ru -0.13935 0.19489 -0.10395 68 O 0.10148 0.05301 0.08239 69 O -0.08710 0.15133 -0.17076 70 O -0.03103 -0.01497 -0.06237 71 O 0.12345 -0.21525 0.01531 72 Ti -0.11938 0.06223 0.15113 73 Ti 0.17697 -0.06894 0.06340 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu 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 3.199481 0.029074 20.175152 ( 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 0.010643 -0.008223 23.359235 ( 0.0000, 0.0000, 0.0000) 9 O 3.223708 0.001688 22.770157 ( 0.0000, 0.0000, 0.0000) 10 O 1.234615 1.561974 21.430745 ( 0.0000, 0.0000, 0.0000) 11 O 5.140171 1.570014 21.468644 ( 0.0000, 0.0000, 0.0000) 12 O 0.055063 -0.004296 25.656616 ( 0.0000, 0.0000, 0.0000) 13 O 4.466147 1.560483 24.694546 ( 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 3.197850 3.102271 20.182438 ( 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 0.047198 3.131239 23.357151 ( 0.0000, 0.0000, 0.0000) 23 O 3.128848 3.193845 22.805953 ( 0.0000, 0.0000, 0.0000) 24 O 1.231461 4.669136 21.389182 ( 0.0000, 0.0000, 0.0000) 25 O 5.148836 4.667091 21.424387 ( 0.0000, 0.0000, 0.0000) 26 O 0.079576 3.142650 25.839018 ( 0.0000, 0.0000, 0.0000) 27 O 4.292393 4.669605 24.699265 ( 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 3.197243 6.221201 20.183602 ( 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 0.047583 6.226424 23.351741 ( 0.0000, 0.0000, 0.0000) 37 O 3.158859 6.216128 22.593356 ( 0.0000, 0.0000, 0.0000) 38 O 1.228895 7.783668 21.401885 ( 0.0000, 0.0000, 0.0000) 39 O 5.151385 7.773030 21.421066 ( 0.0000, 0.0000, 0.0000) 40 O 0.143817 6.124352 25.822576 ( 0.0000, 0.0000, 0.0000) 41 O 4.535096 7.717193 24.780683 ( 0.0000, 0.0000, 0.0000) 42 O 2.031322 7.719431 24.685243 ( 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 -0.010272 0.009701 21.423262 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182322 1.548527 21.486963 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237729 -0.115139 24.887839 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.026243 1.598064 24.657768 ( 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 -0.004703 3.109872 21.408457 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.179323 4.677884 21.456702 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.156433 2.949655 24.787185 ( 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 -0.007913 6.225763 21.412185 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189428 7.784984 21.460375 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.095526 7.741063 24.655731 ( 0.0000, 0.0000, 0.0000) 68 O 3.162597 6.225589 26.876328 ( 0.0000, 0.0000, 0.0000) 69 O 2.846277 3.355035 26.394212 ( 0.0000, 0.0000, 0.0000) 70 O 3.225770 0.074341 26.574994 ( 0.0000, 0.0000, 0.0000) 71 O 1.982013 1.446195 24.611947 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.315518 6.288332 25.252592 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.270551 4.646528 24.847501 ( 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 09:45:11 -2.08 +inf -532.254744 2 1 iter: 2 09:46:06 -2.63 -2.75 -535.315528 3 1 iter: 3 09:47:01 -2.95 -1.88 -532.241296 3 1 iter: 4 09:47:55 -3.73 -3.11 -532.262326 3 1 iter: 5 09:48:50 -4.07 -3.05 -532.240038 3 1 iter: 6 09:49:45 -4.36 -3.26 -532.237516 3 1 iter: 7 09:50:40 -4.69 -3.45 -532.236108 3 1 iter: 8 09:51:34 -4.72 -3.48 -532.232191 3 1 iter: 9 09:52:29 -4.87 -3.54 -532.230884 2 1 iter: 10 09:53:24 -4.94 -3.48 -532.266303 3 1 iter: 11 09:54:18 -4.83 -3.00 -532.232579 3 1 iter: 12 09:55:13 -5.20 -3.90 -532.232558 2 1 iter: 13 09:56:08 -5.61 -3.69 -532.232834 2 1 iter: 14 09:57:03 -6.06 -4.03 -532.234163 2 1 iter: 15 09:57:58 -6.36 -4.24 -532.233526 2 1 iter: 16 09:58:53 -6.50 -4.26 -532.234754 2 1 iter: 17 09:59:47 -6.78 -4.21 -532.233961 2 1 iter: 18 10:00:42 -6.71 -4.38 -532.233266 2 1 iter: 19 10:01:37 -6.78 -4.11 -532.233606 2 1 iter: 20 10:02:32 -6.86 -4.49 -532.234633 2 1 iter: 21 10:03:27 -6.96 -4.37 -532.234031 2 1 iter: 22 10:04:22 -7.03 -4.77 -532.234137 2 1 iter: 23 10:05:17 -7.27 -4.82 -532.234257 2 1 iter: 24 10:06:12 -7.60 -4.64 -532.233888 2 1 Converged after 24 iterations. Dipole moment: (-71.675408, -48.798706, -0.529562) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +429.860849 Potential: -591.144162 External: +0.000000 XC: -394.356838 Entropy (-ST): -1.639058 Local: +24.225792 -------------------------- Free energy: -533.053417 Extrapolated: -532.233888 Dipole-layer corrected work functions: 5.686174, 7.292818 eV Fermi level: -6.48950 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56524 0.45387 0 337 -6.55429 0.43769 0 338 -6.44554 0.26123 0 339 -6.43262 0.24102 1 336 -6.56416 0.45229 1 337 -6.51853 0.38139 1 338 -6.48866 0.33194 1 339 -6.43065 0.23799 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00111 -0.00831 -0.30539 1 O -0.00348 -0.02401 0.55002 2 O -0.45718 -0.00095 -0.66168 3 O 0.46199 0.00137 -0.66262 4 O 0.02246 -0.05368 0.04962 5 O -0.07260 0.11613 0.35832 6 O -0.00103 0.02605 -0.06748 7 O -0.00243 0.01457 -0.07894 8 O 0.02108 -0.05647 0.02291 9 O -0.07109 -0.07761 -0.01566 10 O 0.01316 -0.01172 -0.04826 11 O -0.01253 -0.01645 -0.11252 12 O -0.01867 0.05715 0.05553 13 O -0.15758 -0.06393 -0.05881 14 O -0.00648 0.00788 -0.35267 15 O -0.00245 0.00869 0.50560 16 O -0.45563 -0.00639 -0.65740 17 O 0.45434 -0.00643 -0.65876 18 O -0.04738 -0.03175 0.03936 19 O -0.06415 -0.06769 0.30761 20 O -0.05114 -0.01812 -0.01023 21 O 0.04664 -0.01663 -0.02522 22 O -0.01334 -0.00580 0.15816 23 O 0.13463 -0.08037 -0.11732 24 O 0.02633 0.00013 -0.02288 25 O -0.03071 0.00109 -0.04344 26 O -0.05572 -0.03753 0.10370 27 O 0.00346 -0.05731 0.09220 28 O -0.00783 0.02011 -0.34588 29 O -0.00401 0.00881 0.52945 30 O -0.45694 0.00605 -0.65549 31 O 0.45931 0.00624 -0.65495 32 O -0.00055 0.02900 0.01108 33 O -0.04525 0.03424 0.21282 34 O -0.04300 0.00625 0.00499 35 O 0.03840 0.00742 0.01047 36 O 0.03470 0.01103 0.10802 37 O 0.01130 0.09889 -0.01213 38 O 0.02082 -0.00001 0.03572 39 O -0.02054 0.02172 -0.04923 40 O 0.13284 0.02289 0.04454 41 O -0.14071 0.08281 0.09193 42 O -0.13377 -0.17099 0.10554 43 O -0.00039 0.00016 1.42976 44 O 0.00388 -0.00591 1.41574 45 O -0.00005 -0.00717 1.39826 46 Ru -0.00425 0.00172 1.62117 47 Ru -0.00733 0.01597 -2.39509 48 Ru 0.01099 0.18472 0.33262 49 Ru 0.03879 -0.00054 -0.38050 50 Ru -0.01925 -0.01281 0.00246 51 Ru 0.01530 0.00864 -0.03376 52 Ru 0.17913 0.08804 -0.07730 53 Ru 0.08911 -0.21709 -0.01888 54 Ru -0.00181 0.00044 1.64624 55 Ru -0.00169 0.03664 -2.36717 56 Ru 0.01786 -0.09263 0.44005 57 Ru 0.01514 0.00963 -0.38354 58 Ru -0.02016 0.01879 -0.02576 59 Ru 0.01024 -0.03733 -0.00004 60 Ru 0.00941 0.04350 -0.07619 61 Ru -0.00067 -0.00172 1.64128 62 Ru -0.00040 -0.05213 -2.38249 63 Ru 0.01844 0.00201 0.27173 64 Ru 0.03432 -0.04269 -0.39044 65 Ru 0.01910 -0.00329 -0.05092 66 Ru 0.03030 0.03215 -0.01007 67 Ru -0.14797 0.19795 -0.09361 68 O 0.12186 0.04607 0.07671 69 O -0.11106 0.16471 -0.20635 70 O -0.03422 -0.04081 -0.05618 71 O 0.09836 -0.21505 0.02097 72 Ti -0.12409 0.07832 0.16178 73 Ti 0.10909 -0.07521 0.08351 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu 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 3.199148 0.029935 20.172781 ( 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 0.009991 -0.007862 23.358322 ( 0.0000, 0.0000, 0.0000) 9 O 3.227561 0.001570 22.773170 ( 0.0000, 0.0000, 0.0000) 10 O 1.234636 1.560942 21.430092 ( 0.0000, 0.0000, 0.0000) 11 O 5.138375 1.568474 21.469534 ( 0.0000, 0.0000, 0.0000) 12 O 0.061257 -0.008348 25.654736 ( 0.0000, 0.0000, 0.0000) 13 O 4.466842 1.559289 24.702212 ( 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 3.197953 3.101522 20.182986 ( 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 0.045814 3.129215 23.355057 ( 0.0000, 0.0000, 0.0000) 23 O 3.124579 3.197230 22.801527 ( 0.0000, 0.0000, 0.0000) 24 O 1.229918 4.669160 21.386820 ( 0.0000, 0.0000, 0.0000) 25 O 5.147844 4.666518 21.422264 ( 0.0000, 0.0000, 0.0000) 26 O 0.077085 3.142523 25.836354 ( 0.0000, 0.0000, 0.0000) 27 O 4.291072 4.670852 24.694127 ( 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 3.196883 6.223061 20.182041 ( 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 0.047924 6.227750 23.347632 ( 0.0000, 0.0000, 0.0000) 37 O 3.158907 6.216737 22.588944 ( 0.0000, 0.0000, 0.0000) 38 O 1.228791 7.784355 21.400863 ( 0.0000, 0.0000, 0.0000) 39 O 5.150886 7.774141 21.419113 ( 0.0000, 0.0000, 0.0000) 40 O 0.148141 6.121087 25.818511 ( 0.0000, 0.0000, 0.0000) 41 O 4.538533 7.711916 24.780550 ( 0.0000, 0.0000, 0.0000) 42 O 2.035546 7.715078 24.679095 ( 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 -0.011019 0.009613 21.423387 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182121 1.545513 21.486251 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.240492 -0.120342 24.889790 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.029359 1.595728 24.658280 ( 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 -0.005861 3.108697 21.407008 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.176966 4.681099 21.452989 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.156835 2.948719 24.770825 ( 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 -0.008867 6.226037 21.409957 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.189489 7.786770 21.460104 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.098783 7.738683 24.651820 ( 0.0000, 0.0000, 0.0000) 68 O 3.166085 6.238874 26.888927 ( 0.0000, 0.0000, 0.0000) 69 O 2.819397 3.372078 26.369984 ( 0.0000, 0.0000, 0.0000) 70 O 3.230955 0.068803 26.576852 ( 0.0000, 0.0000, 0.0000) 71 O 1.984334 1.440517 24.607748 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.316721 6.284795 25.264757 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.269411 4.644935 24.842554 ( 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 10:08:17 -2.10 +inf -532.625524 2 1 iter: 2 10:09:12 -1.99 -2.35 -560.208375 3 1 iter: 3 10:10:07 -2.20 -1.43 -532.361420 4 1 iter: 4 10:11:02 -3.03 -2.70 -532.282853 3 1 iter: 5 10:11:57 -3.56 -2.97 -532.280802 3 1 iter: 6 10:12:51 -4.13 -3.08 -532.251010 3 1 iter: 7 10:13:46 -4.47 -3.39 -532.247910 2 1 iter: 8 10:14:41 -4.52 -3.45 -532.258429 3 1 iter: 9 10:15:36 -4.84 -3.25 -532.244785 2 1 iter: 10 10:16:31 -4.94 -3.28 -532.250260 2 1 iter: 11 10:17:25 -5.12 -3.57 -532.246442 2 1 iter: 12 10:18:20 -5.38 -3.83 -532.244757 2 1 iter: 13 10:19:15 -5.66 -3.69 -532.245222 2 1 iter: 14 10:20:10 -5.75 -3.76 -532.245804 2 1 iter: 15 10:21:05 -6.18 -4.09 -532.247023 2 1 iter: 16 10:21:59 -6.70 -4.30 -532.246128 2 1 iter: 17 10:22:54 -6.62 -4.29 -532.247954 2 1 iter: 18 10:23:49 -6.66 -4.08 -532.246302 2 1 iter: 19 10:24:43 -6.67 -4.44 -532.247149 2 1 iter: 20 10:25:38 -7.00 -4.48 -532.246724 2 1 iter: 21 10:26:33 -7.40 -4.62 -532.246776 2 1 iter: 22 10:27:28 -7.50 -4.86 -532.246653 2 1 Converged after 22 iterations. Dipole moment: (-71.924981, -47.970803, -0.529837) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.327013 Potential: -591.496168 External: +0.000000 XC: -394.469670 Entropy (-ST): -1.636072 Local: +24.210209 -------------------------- Free energy: -533.064689 Extrapolated: -532.246653 Dipole-layer corrected work functions: 5.685759, 7.293240 eV Fermi level: -6.48950 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56735 0.45691 0 337 -6.55470 0.43831 0 338 -6.44587 0.26175 0 339 -6.43255 0.24091 1 336 -6.56404 0.45212 1 337 -6.51779 0.38017 1 338 -6.48855 0.33175 1 339 -6.42939 0.23606 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00149 -0.00914 -0.30457 1 O -0.00320 -0.02412 0.55241 2 O -0.45646 -0.00097 -0.66211 3 O 0.46136 0.00135 -0.66301 4 O 0.02425 -0.06597 0.06590 5 O -0.07366 0.11847 0.35352 6 O 0.00015 0.02946 -0.06937 7 O -0.00364 0.01785 -0.08159 8 O 0.02664 -0.06506 0.02965 9 O -0.05315 -0.09572 -0.04219 10 O 0.00722 -0.00869 -0.04710 11 O 0.00631 -0.00943 -0.11906 12 O -0.04326 0.06501 0.04095 13 O -0.14372 -0.04366 -0.11588 14 O -0.00669 0.00768 -0.35180 15 O -0.00304 0.01054 0.50301 16 O -0.45492 -0.00664 -0.65738 17 O 0.45375 -0.00654 -0.65893 18 O -0.05595 -0.02928 0.03539 19 O -0.06736 -0.07365 0.29549 20 O -0.05276 -0.01895 -0.00740 21 O 0.04823 -0.01865 -0.02269 22 O -0.00507 -0.00276 0.18326 23 O 0.16790 -0.11522 -0.09260 24 O 0.01571 -0.00199 -0.03333 25 O -0.02616 0.00417 -0.03748 26 O -0.05857 -0.05115 0.10361 27 O 0.06703 -0.04410 0.11518 28 O -0.00795 0.02128 -0.34442 29 O -0.00438 0.00794 0.52928 30 O -0.45619 0.00608 -0.65574 31 O 0.45850 0.00617 -0.65533 32 O -0.00267 0.03168 0.00973 33 O -0.04769 0.03611 0.18992 34 O -0.04093 0.00586 0.00358 35 O 0.03616 0.00809 0.00875 36 O 0.03367 0.00532 0.11199 37 O -0.00653 0.11572 -0.00984 38 O 0.01676 -0.00214 0.03906 39 O -0.01119 0.01717 -0.03982 40 O 0.14562 0.00279 0.03420 41 O -0.17325 0.08534 0.09086 42 O -0.13614 -0.19465 0.14070 43 O -0.00073 0.00025 1.43331 44 O 0.00359 -0.00619 1.41733 45 O 0.00044 -0.00763 1.40028 46 Ru -0.00433 0.00172 1.62121 47 Ru -0.00701 0.01729 -2.39321 48 Ru 0.00887 0.18719 0.31227 49 Ru 0.04011 -0.00192 -0.38237 50 Ru -0.01293 -0.00983 -0.01019 51 Ru 0.01110 0.01676 -0.03543 52 Ru 0.18140 0.11731 -0.09523 53 Ru 0.07173 -0.21930 -0.01693 54 Ru -0.00193 0.00057 1.64595 55 Ru -0.00176 0.03707 -2.36311 56 Ru 0.01998 -0.10032 0.44356 57 Ru 0.01629 0.00791 -0.38838 58 Ru -0.01998 0.02430 -0.02090 59 Ru 0.02678 -0.04942 -0.00355 60 Ru 0.00794 0.01133 -0.00276 61 Ru -0.00069 -0.00161 1.64073 62 Ru -0.00051 -0.05388 -2.38268 63 Ru 0.02053 0.00867 0.25529 64 Ru 0.03547 -0.03996 -0.39461 65 Ru 0.01916 -0.00678 -0.05096 66 Ru 0.02946 0.03455 -0.01093 67 Ru -0.15117 0.19416 -0.08169 68 O 0.11593 0.03722 0.07954 69 O -0.05571 0.13904 -0.22797 70 O -0.06086 -0.03237 -0.06952 71 O 0.08669 -0.19856 0.04585 72 Ti -0.13988 0.10686 0.13977 73 Ti 0.06701 -0.07784 0.09845 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ti Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu 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 3.198953 0.029570 20.169844 ( 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 0.008766 -0.007817 23.357672 ( 0.0000, 0.0000, 0.0000) 9 O 3.231212 0.000289 22.776580 ( 0.0000, 0.0000, 0.0000) 10 O 1.235188 1.559163 21.428047 ( 0.0000, 0.0000, 0.0000) 11 O 5.136444 1.566118 21.467340 ( 0.0000, 0.0000, 0.0000) 12 O 0.065622 -0.012021 25.652960 ( 0.0000, 0.0000, 0.0000) 13 O 4.465638 1.555990 24.706185 ( 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 3.197414 3.100264 20.183680 ( 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 0.043425 3.125381 23.354959 ( 0.0000, 0.0000, 0.0000) 23 O 3.123083 3.199289 22.793627 ( 0.0000, 0.0000, 0.0000) 24 O 1.228181 4.669181 21.384836 ( 0.0000, 0.0000, 0.0000) 25 O 5.146862 4.665856 21.419272 ( 0.0000, 0.0000, 0.0000) 26 O 0.072890 3.140942 25.837557 ( 0.0000, 0.0000, 0.0000) 27 O 4.291151 4.671013 24.690408 ( 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 3.196413 6.226013 20.179917 ( 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 0.048462 6.230888 23.344622 ( 0.0000, 0.0000, 0.0000) 37 O 3.159619 6.218495 22.582869 ( 0.0000, 0.0000, 0.0000) 38 O 1.229140 7.785217 21.400076 ( 0.0000, 0.0000, 0.0000) 39 O 5.150451 7.776006 21.415668 ( 0.0000, 0.0000, 0.0000) 40 O 0.152961 6.118186 25.816887 ( 0.0000, 0.0000, 0.0000) 41 O 4.538609 7.708448 24.780863 ( 0.0000, 0.0000, 0.0000) 42 O 2.036662 7.708715 24.674531 ( 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 -0.011796 0.009304 21.423134 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182340 1.542027 21.484832 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.242780 -0.124627 24.891654 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.033738 1.591650 24.659424 ( 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 -0.007223 3.107327 21.405643 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.174718 4.684259 21.448583 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.159951 2.949624 24.755754 ( 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 -0.009396 6.226404 21.407971 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190122 7.789402 21.459744 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.098610 7.737632 24.647766 ( 0.0000, 0.0000, 0.0000) 68 O 3.171526 6.252252 26.903390 ( 0.0000, 0.0000, 0.0000) 69 O 2.793732 3.388165 26.343859 ( 0.0000, 0.0000, 0.0000) 70 O 3.235180 0.063763 26.578543 ( 0.0000, 0.0000, 0.0000) 71 O 1.987862 1.434863 24.604238 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.315026 6.281140 25.278255 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.263436 4.642555 24.840803 ( 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 10:29:33 -2.10 +inf -532.291142 3 1 iter: 2 10:30:29 -2.84 -2.97 -532.989098 2 1 iter: 3 10:31:23 -3.24 -2.11 -532.344751 3 1 iter: 4 10:32:18 -3.85 -2.75 -532.284630 3 1 iter: 5 10:33:13 -4.16 -3.01 -532.286384 3 1 iter: 6 10:34:08 -4.49 -3.13 -532.272939 3 1 iter: 7 10:35:03 -4.65 -3.25 -532.262491 2 1 iter: 8 10:35:58 -4.95 -3.46 -532.266598 2 1 iter: 9 10:36:53 -4.93 -3.53 -532.260433 2 1 iter: 10 10:37:48 -5.12 -3.54 -532.261338 2 1 iter: 11 10:38:42 -5.31 -3.78 -532.265440 3 1 iter: 12 10:39:37 -5.56 -3.75 -532.261765 3 1 iter: 13 10:40:32 -5.87 -4.02 -532.261007 2 1 iter: 14 10:41:27 -6.05 -3.77 -532.263333 2 1 iter: 15 10:42:22 -6.53 -4.13 -532.262788 2 1 iter: 16 10:43:17 -6.50 -4.28 -532.262784 2 1 iter: 17 10:44:12 -6.33 -4.32 -532.264451 2 1 iter: 18 10:45:07 -6.82 -4.22 -532.263467 2 1 iter: 19 10:46:02 -6.92 -4.32 -532.262916 2 1 iter: 20 10:46:57 -6.99 -4.43 -532.263644 2 1 iter: 21 10:47:51 -6.95 -4.44 -532.263701 2 1 iter: 22 10:48:46 -7.01 -4.49 -532.263449 2 1 iter: 23 10:49:41 -7.35 -4.70 -532.263538 2 1 iter: 24 10:50:36 -7.34 -4.68 -532.263156 2 1 iter: 25 10:51:31 -7.33 -4.76 -532.262478 2 1 iter: 26 10:52:26 -7.43 -4.26 -532.263188 2 1 Converged after 26 iterations. Dipole moment: (-72.002973, -47.012112, -0.529121) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.594096 Potential: -591.704932 External: +0.000000 XC: -394.534487 Entropy (-ST): -1.633743 Local: +24.199005 -------------------------- Free energy: -533.080060 Extrapolated: -532.263188 Dipole-layer corrected work functions: 5.685597, 7.290903 eV Fermi level: -6.48825 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56874 0.46067 0 337 -6.55359 0.43852 0 338 -6.44513 0.26255 0 339 -6.43167 0.24148 1 336 -6.56204 0.45102 1 337 -6.51540 0.37830 1 338 -6.48694 0.33115 1 339 -6.42726 0.23472 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00185 -0.00963 -0.30421 1 O -0.00307 -0.02369 0.55433 2 O -0.45668 -0.00128 -0.66150 3 O 0.46166 0.00113 -0.66227 4 O 0.02241 -0.05217 0.07828 5 O -0.07286 0.11827 0.34459 6 O 0.00169 0.03268 -0.07016 7 O -0.00525 0.02010 -0.08391 8 O 0.03314 -0.06722 0.02988 9 O -0.04548 -0.10791 -0.06907 10 O -0.00312 -0.00204 -0.03819 11 O 0.03917 0.01039 -0.11544 12 O -0.07258 0.07271 0.04937 13 O -0.08512 -0.01133 -0.14861 14 O -0.00682 0.00688 -0.35124 15 O -0.00319 0.01209 0.50167 16 O -0.45499 -0.00684 -0.65626 17 O 0.45394 -0.00671 -0.65798 18 O -0.05943 -0.02145 0.02417 19 O -0.06954 -0.07885 0.28454 20 O -0.05479 -0.02018 -0.00309 21 O 0.05008 -0.02029 -0.01920 22 O 0.01505 0.00558 0.17096 23 O 0.19143 -0.14961 -0.03050 24 O 0.00248 -0.00508 -0.03826 25 O -0.01391 0.00967 -0.02183 26 O -0.06243 -0.07373 0.09585 27 O 0.16059 0.00046 0.13883 28 O -0.00812 0.02239 -0.34351 29 O -0.00476 0.00702 0.52853 30 O -0.45631 0.00642 -0.65491 31 O 0.45860 0.00634 -0.65465 32 O -0.00427 0.02785 0.00969 33 O -0.04855 0.03882 0.17011 34 O -0.03771 0.00564 0.00056 35 O 0.03249 0.00907 0.00515 36 O 0.03098 -0.02254 0.10182 37 O -0.02266 0.12076 -0.00594 38 O 0.00511 -0.00580 0.03851 39 O 0.00674 0.00355 -0.00843 40 O 0.13369 -0.01205 0.01968 41 O -0.18447 0.06041 0.09240 42 O -0.12086 -0.15410 0.15934 43 O -0.00106 0.00068 1.43541 44 O 0.00336 -0.00708 1.41694 45 O 0.00090 -0.00746 1.40049 46 Ru -0.00431 0.00190 1.62278 47 Ru -0.00673 0.01884 -2.39321 48 Ru 0.00737 0.18531 0.28719 49 Ru 0.04116 -0.00192 -0.38419 50 Ru 0.00045 -0.00338 -0.03210 51 Ru 0.00136 0.02142 -0.03400 52 Ru 0.14087 0.12511 -0.10728 53 Ru 0.01988 -0.17177 -0.00470 54 Ru -0.00203 0.00012 1.64716 55 Ru -0.00191 0.03728 -2.36008 56 Ru 0.02043 -0.11057 0.44420 57 Ru 0.01758 0.00612 -0.39251 58 Ru -0.01556 0.02571 -0.00845 59 Ru 0.04568 -0.05093 -0.01589 60 Ru -0.00017 -0.06909 -0.04640 61 Ru -0.00076 -0.00114 1.64140 62 Ru -0.00071 -0.05577 -2.38496 63 Ru 0.02265 0.01943 0.23659 64 Ru 0.03639 -0.03814 -0.39821 65 Ru 0.01521 -0.00878 -0.04513 66 Ru 0.02256 0.02409 -0.02094 67 Ru -0.12931 0.13777 -0.04700 68 O 0.15373 0.02713 0.05700 69 O -0.06269 0.19785 -0.13299 70 O -0.09349 -0.01401 -0.07518 71 O 0.09048 -0.15630 0.05338 72 Ti -0.12977 0.13700 0.09926 73 Ti -0.04377 -0.08600 0.10241 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O Ti O O Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru ORu OO O O O Ru Ru O O OOu O ORu 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 3.198928 0.029018 20.167613 ( 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 0.007774 -0.008461 23.357219 ( 0.0000, 0.0000, 0.0000) 9 O 3.234169 -0.001749 22.779562 ( 0.0000, 0.0000, 0.0000) 10 O 1.235634 1.557427 21.425777 ( 0.0000, 0.0000, 0.0000) 11 O 5.135070 1.564238 21.464165 ( 0.0000, 0.0000, 0.0000) 12 O 0.068475 -0.015098 25.651620 ( 0.0000, 0.0000, 0.0000) 13 O 4.464165 1.551877 24.707496 ( 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 3.196433 3.098790 20.184437 ( 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 0.041736 3.122300 23.356149 ( 0.0000, 0.0000, 0.0000) 23 O 3.123316 3.200617 22.786502 ( 0.0000, 0.0000, 0.0000) 24 O 1.226588 4.669170 21.382617 ( 0.0000, 0.0000, 0.0000) 25 O 5.145899 4.665320 21.416260 ( 0.0000, 0.0000, 0.0000) 26 O 0.069088 3.139070 25.839608 ( 0.0000, 0.0000, 0.0000) 27 O 4.290277 4.671099 24.688408 ( 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 3.195949 6.229147 20.177924 ( 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 0.049764 6.233056 23.342449 ( 0.0000, 0.0000, 0.0000) 37 O 3.160046 6.220746 22.577392 ( 0.0000, 0.0000, 0.0000) 38 O 1.229550 7.785948 21.399547 ( 0.0000, 0.0000, 0.0000) 39 O 5.150129 7.777688 21.412414 ( 0.0000, 0.0000, 0.0000) 40 O 0.159036 6.114669 25.815609 ( 0.0000, 0.0000, 0.0000) 41 O 4.538267 7.706558 24.782077 ( 0.0000, 0.0000, 0.0000) 42 O 2.036374 7.701940 24.671239 ( 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 -0.012548 0.008943 21.422723 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182527 1.538975 21.483360 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.245065 -0.128892 24.892588 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.038435 1.587125 24.660835 ( 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 -0.008540 3.106219 21.404488 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.172753 4.687043 21.444608 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.163270 2.948992 24.740644 ( 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 -0.009659 6.226696 21.406046 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.190851 7.791815 21.459351 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.097738 7.736804 24.644120 ( 0.0000, 0.0000, 0.0000) 68 O 3.178171 6.264796 26.917247 ( 0.0000, 0.0000, 0.0000) 69 O 2.768285 3.406834 26.319284 ( 0.0000, 0.0000, 0.0000) 70 O 3.238156 0.059422 26.579226 ( 0.0000, 0.0000, 0.0000) 71 O 1.992475 1.428039 24.601384 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.312813 6.279942 25.291240 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.259209 4.639639 24.839177 ( 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 10:54:31 -2.12 +inf -532.278363 3 1 iter: 2 10:55:26 -3.02 -3.18 -532.314000 3 1 iter: 3 10:56:21 -3.55 -3.02 -532.304063 3 1 iter: 4 10:57:16 -3.92 -2.71 -532.316042 2 1 iter: 5 10:58:11 -4.25 -2.88 -532.291215 3 1 iter: 6 10:59:06 -4.42 -3.23 -532.278307 2 1 iter: 7 11:00:01 -4.65 -3.56 -532.277786 2 1 iter: 8 11:00:55 -4.95 -3.63 -532.276278 2 1 iter: 9 11:01:50 -5.01 -3.50 -532.275412 2 1 iter: 10 11:02:45 -5.06 -3.64 -532.285979 2 1 iter: 11 11:03:40 -5.33 -3.42 -532.277856 2 1 iter: 12 11:04:34 -5.83 -3.92 -532.276768 2 1 iter: 13 11:05:29 -6.15 -4.01 -532.279118 2 1 iter: 14 11:06:24 -6.32 -4.07 -532.277538 2 1 iter: 15 11:07:18 -6.49 -4.13 -532.278239 2 1 iter: 16 11:08:13 -6.67 -4.40 -532.278645 2 1 iter: 17 11:09:08 -6.92 -4.34 -532.278033 2 1 iter: 18 11:10:03 -7.00 -4.32 -532.277711 2 1 iter: 19 11:10:58 -6.93 -4.50 -532.278777 2 1 iter: 20 11:11:53 -7.22 -4.41 -532.278137 2 1 iter: 21 11:12:47 -7.50 -4.74 -532.278468 2 1 Converged after 21 iterations. Dipole moment: (-72.066258, -45.993369, -0.530534) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.629755 Potential: -591.725631 External: +0.000000 XC: -394.565741 Entropy (-ST): -1.631757 Local: +24.199028 -------------------------- Free energy: -533.094347 Extrapolated: -532.278468 Dipole-layer corrected work functions: 5.685230, 7.294824 eV Fermi level: -6.49003 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57348 0.46487 0 337 -6.55530 0.43842 0 338 -6.44719 0.26301 0 339 -6.43415 0.24255 1 336 -6.56307 0.44994 1 337 -6.51620 0.37670 1 338 -6.48848 0.33076 1 339 -6.42792 0.23302 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00222 -0.00984 -0.30406 1 O -0.00296 -0.02363 0.55504 2 O -0.45651 -0.00148 -0.66164 3 O 0.46154 0.00102 -0.66228 4 O 0.01963 -0.03701 0.08213 5 O -0.07195 0.11684 0.33337 6 O 0.00274 0.03533 -0.07025 7 O -0.00631 0.02144 -0.08558 8 O 0.03925 -0.06285 0.02490 9 O -0.05342 -0.10582 -0.10081 10 O -0.01465 0.00705 -0.02326 11 O 0.06569 0.03535 -0.09547 12 O -0.09094 0.07374 0.06578 13 O -0.01314 0.00744 -0.14497 14 O -0.00693 0.00615 -0.35094 15 O -0.00303 0.01399 0.49999 16 O -0.45470 -0.00678 -0.65588 17 O 0.45367 -0.00662 -0.65768 18 O -0.05660 -0.00747 0.00729 19 O -0.07138 -0.08266 0.27178 20 O -0.05685 -0.02136 0.00125 21 O 0.05193 -0.02136 -0.01597 22 O 0.04463 0.00369 0.13593 23 O 0.18920 -0.17644 -0.01688 24 O -0.01102 -0.01079 -0.03230 25 O -0.00465 0.01630 0.00014 26 O -0.07610 -0.11624 0.07462 27 O 0.24315 0.05939 0.15372 28 O -0.00829 0.02327 -0.34311 29 O -0.00505 0.00627 0.52737 30 O -0.45601 0.00643 -0.65479 31 O 0.45834 0.00614 -0.65469 32 O -0.00669 0.01530 0.01148 33 O -0.04893 0.04206 0.14775 34 O -0.03453 0.00559 -0.00245 35 O 0.02886 0.01033 0.00161 36 O 0.01836 -0.05541 0.08235 37 O -0.02402 0.10352 0.02778 38 O -0.00620 -0.01085 0.03566 39 O 0.02237 -0.01480 0.02305 40 O 0.10386 -0.01409 -0.01030 41 O -0.17586 0.01217 0.08490 42 O -0.09637 -0.08501 0.17616 43 O -0.00130 0.00077 1.43838 44 O 0.00303 -0.00737 1.41753 45 O 0.00129 -0.00742 1.40167 46 Ru -0.00428 0.00174 1.62289 47 Ru -0.00651 0.02016 -2.39196 48 Ru 0.00612 0.18290 0.26409 49 Ru 0.04215 -0.00107 -0.38441 50 Ru 0.01857 0.00276 -0.05104 51 Ru -0.00664 0.01592 -0.03132 52 Ru 0.08571 0.12031 -0.10763 53 Ru -0.02971 -0.10044 0.01016 54 Ru -0.00208 0.00032 1.64703 55 Ru -0.00188 0.03799 -2.35736 56 Ru 0.01964 -0.12014 0.44615 57 Ru 0.01889 0.00472 -0.39567 58 Ru -0.00587 0.02633 0.01047 59 Ru 0.06208 -0.04058 -0.03016 60 Ru -0.02944 -0.07932 0.02547 61 Ru -0.00084 -0.00100 1.64093 62 Ru -0.00097 -0.05800 -2.38586 63 Ru 0.02453 0.02877 0.21780 64 Ru 0.03723 -0.03743 -0.40096 65 Ru 0.00918 -0.01194 -0.02741 66 Ru 0.01272 0.01760 -0.02730 67 Ru -0.10169 0.05472 0.00465 68 O 0.14102 0.00706 0.03407 69 O -0.03327 0.17819 -0.18318 70 O -0.10679 -0.00209 -0.06897 71 O 0.05645 -0.07256 0.07060 72 Ti -0.10765 0.13472 0.10829 73 Ti -0.13193 -0.08314 0.12117 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O Ti O O Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O OOu O ORu 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 3.199035 0.027930 20.165505 ( 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 0.006763 -0.009530 23.356950 ( 0.0000, 0.0000, 0.0000) 9 O 3.236220 -0.004841 22.782039 ( 0.0000, 0.0000, 0.0000) 10 O 1.236215 1.555457 21.422829 ( 0.0000, 0.0000, 0.0000) 11 O 5.134301 1.562542 21.459016 ( 0.0000, 0.0000, 0.0000) 12 O 0.069368 -0.017592 25.651224 ( 0.0000, 0.0000, 0.0000) 13 O 4.462318 1.546642 24.706141 ( 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 3.194898 3.097210 20.185133 ( 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 0.040180 3.118286 23.358452 ( 0.0000, 0.0000, 0.0000) 23 O 3.126210 3.199985 22.777609 ( 0.0000, 0.0000, 0.0000) 24 O 1.224798 4.669009 21.380724 ( 0.0000, 0.0000, 0.0000) 25 O 5.145033 4.664919 21.413149 ( 0.0000, 0.0000, 0.0000) 26 O 0.063772 3.135185 25.844100 ( 0.0000, 0.0000, 0.0000) 27 O 4.291937 4.671451 24.688267 ( 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 3.195394 6.232766 20.175770 ( 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 0.051139 6.235273 23.341193 ( 0.0000, 0.0000, 0.0000) 37 O 3.160966 6.223784 22.571818 ( 0.0000, 0.0000, 0.0000) 38 O 1.230076 7.786625 21.399324 ( 0.0000, 0.0000, 0.0000) 39 O 5.150098 7.779402 21.408979 ( 0.0000, 0.0000, 0.0000) 40 O 0.165078 6.111674 25.815711 ( 0.0000, 0.0000, 0.0000) 41 O 4.535345 7.705527 24.783995 ( 0.0000, 0.0000, 0.0000) 42 O 2.034019 7.694928 24.669802 ( 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 -0.013002 0.008527 21.421721 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.182872 1.535706 21.481417 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.246750 -0.132366 24.893113 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.043089 1.582143 24.662785 ( 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 -0.009827 3.105101 21.403725 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.171298 4.689655 21.440059 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.167449 2.949351 24.726605 ( 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 -0.009693 6.226977 21.404440 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191851 7.794704 21.458685 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.094689 7.736003 24.641121 ( 0.0000, 0.0000, 0.0000) 68 O 3.186518 6.276790 26.931535 ( 0.0000, 0.0000, 0.0000) 69 O 2.744336 3.425588 26.293308 ( 0.0000, 0.0000, 0.0000) 70 O 3.239679 0.055956 26.579364 ( 0.0000, 0.0000, 0.0000) 71 O 1.997955 1.422002 24.599591 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.308649 6.279413 25.305372 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.253676 4.635862 24.840216 ( 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 11:14:52 -2.09 +inf -532.384241 3 1 iter: 2 11:15:47 -2.22 -2.51 -544.528896 3 1 iter: 3 11:16:42 -2.46 -1.58 -532.376710 3 1 iter: 4 11:17:37 -3.26 -2.72 -532.335966 3 1 iter: 5 11:18:33 -3.63 -2.97 -532.313594 3 1 iter: 6 11:19:28 -3.94 -3.06 -532.299718 3 1 iter: 7 11:20:23 -4.53 -3.33 -532.301310 2 1 iter: 8 11:21:17 -4.61 -3.34 -532.298177 3 1 iter: 9 11:22:12 -4.70 -3.54 -532.291588 2 1 iter: 10 11:23:07 -5.17 -3.36 -532.299912 3 1 iter: 11 11:24:02 -5.19 -3.56 -532.292070 3 1 iter: 12 11:24:57 -5.14 -3.55 -532.296200 3 1 iter: 13 11:25:52 -5.56 -4.03 -532.294998 2 1 iter: 14 11:26:47 -5.87 -3.98 -532.296470 2 1 iter: 15 11:27:41 -6.17 -3.95 -532.296045 2 1 iter: 16 11:28:36 -6.43 -4.28 -532.295418 2 1 iter: 17 11:29:31 -6.68 -4.36 -532.296186 2 1 iter: 18 11:30:26 -6.67 -4.36 -532.296117 2 1 iter: 19 11:31:21 -6.76 -4.37 -532.295510 2 1 iter: 20 11:32:16 -7.10 -4.54 -532.295906 2 1 iter: 21 11:33:11 -7.42 -4.53 -532.296343 2 1 Converged after 21 iterations. Dipole moment: (-71.970090, -44.943855, -0.530754) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.668108 Potential: -591.749793 External: +0.000000 XC: -394.595862 Entropy (-ST): -1.630204 Local: +24.196306 -------------------------- Free energy: -533.111445 Extrapolated: -532.296343 Dipole-layer corrected work functions: 5.685074, 7.295337 eV Fermi level: -6.49021 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57662 0.46901 0 337 -6.55502 0.43773 0 338 -6.44790 0.26386 0 339 -6.43528 0.24402 1 336 -6.56222 0.44842 1 337 -6.51534 0.37501 1 338 -6.48828 0.33012 1 339 -6.42721 0.23168 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00256 -0.00950 -0.30397 1 O -0.00298 -0.02268 0.55440 2 O -0.45604 -0.00163 -0.66232 3 O 0.46109 0.00098 -0.66274 4 O 0.01404 -0.01694 0.07116 5 O -0.06898 0.11325 0.32035 6 O 0.00397 0.03754 -0.07058 7 O -0.00763 0.02179 -0.08765 8 O 0.04227 -0.05833 0.02171 9 O -0.05534 -0.11225 -0.11582 10 O -0.02684 0.00865 -0.01127 11 O 0.07144 0.05547 -0.06716 12 O -0.09056 0.06712 0.07385 13 O 0.04680 0.02977 -0.10564 14 O -0.00690 0.00522 -0.35071 15 O -0.00251 0.01564 0.49848 16 O -0.45407 -0.00695 -0.65610 17 O 0.45302 -0.00682 -0.65788 18 O -0.04894 0.00346 -0.01339 19 O -0.07225 -0.08513 0.26543 20 O -0.05875 -0.02267 0.00572 21 O 0.05335 -0.02189 -0.01337 22 O 0.07377 0.00117 0.10528 23 O 0.18452 -0.18632 0.01530 24 O -0.02082 -0.01211 -0.02812 25 O 0.00069 0.02013 0.01713 26 O -0.09370 -0.15516 0.06733 27 O 0.29610 0.10972 0.15139 28 O -0.00859 0.02360 -0.34279 29 O -0.00528 0.00521 0.52488 30 O -0.45536 0.00669 -0.65522 31 O 0.45776 0.00619 -0.65524 32 O -0.00757 0.00254 0.00606 33 O -0.04880 0.04578 0.13339 34 O -0.03105 0.00575 -0.00698 35 O 0.02478 0.01195 -0.00364 36 O 0.00034 -0.07075 0.05575 37 O -0.01967 0.08276 0.01919 38 O -0.01662 -0.01210 0.02746 39 O 0.03331 -0.02133 0.03700 40 O 0.11112 -0.03967 -0.04175 41 O -0.13680 -0.04359 0.06331 42 O -0.04863 -0.07136 0.18105 43 O -0.00142 0.00155 1.44104 44 O 0.00277 -0.00812 1.41791 45 O 0.00160 -0.00733 1.40257 46 Ru -0.00421 0.00217 1.62128 47 Ru -0.00635 0.02179 -2.39264 48 Ru 0.00548 0.17841 0.24124 49 Ru 0.04271 0.00174 -0.38439 50 Ru 0.03517 0.00758 -0.06171 51 Ru -0.01103 0.01881 -0.02580 52 Ru 0.01580 0.12234 -0.10275 53 Ru -0.08844 -0.02079 0.02414 54 Ru -0.00210 0.00014 1.64538 55 Ru -0.00193 0.03797 -2.35615 56 Ru 0.01687 -0.13062 0.44366 57 Ru 0.02060 0.00244 -0.39730 58 Ru 0.00650 0.03215 0.02411 59 Ru 0.07377 -0.02447 -0.02451 60 Ru -0.03714 -0.10417 0.03374 61 Ru -0.00090 -0.00108 1.63873 62 Ru -0.00132 -0.05996 -2.38798 63 Ru 0.02588 0.03890 0.19919 64 Ru 0.03775 -0.03778 -0.40352 65 Ru 0.00440 -0.01525 -0.00217 66 Ru 0.00035 -0.01205 -0.02467 67 Ru -0.06053 -0.02430 0.06269 68 O 0.15432 0.04972 0.07205 69 O -0.08570 0.16813 -0.22527 70 O -0.10285 -0.00626 -0.05183 71 O -0.00759 0.01283 0.06056 72 Ti -0.08144 0.12540 0.08821 73 Ti -0.19758 -0.08017 0.13967 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O Ti O O Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O OOu O ORu 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 3.199092 0.027070 20.163410 ( 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 0.005831 -0.010479 23.356625 ( 0.0000, 0.0000, 0.0000) 9 O 3.238431 -0.007702 22.784472 ( 0.0000, 0.0000, 0.0000) 10 O 1.236700 1.553604 21.420149 ( 0.0000, 0.0000, 0.0000) 11 O 5.133504 1.560954 21.454523 ( 0.0000, 0.0000, 0.0000) 12 O 0.070710 -0.020234 25.650726 ( 0.0000, 0.0000, 0.0000) 13 O 4.460876 1.541917 24.705663 ( 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 3.193520 3.095753 20.185771 ( 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 0.038756 3.114499 23.360300 ( 0.0000, 0.0000, 0.0000) 23 O 3.128509 3.199612 22.769329 ( 0.0000, 0.0000, 0.0000) 24 O 1.222999 4.668851 21.378781 ( 0.0000, 0.0000, 0.0000) 25 O 5.144172 4.664524 21.410211 ( 0.0000, 0.0000, 0.0000) 26 O 0.058676 3.131543 25.847863 ( 0.0000, 0.0000, 0.0000) 27 O 4.293598 4.672042 24.687709 ( 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 3.194855 6.236183 20.173679 ( 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 0.052374 6.237283 23.339639 ( 0.0000, 0.0000, 0.0000) 37 O 3.161791 6.226581 22.566399 ( 0.0000, 0.0000, 0.0000) 38 O 1.230505 7.787287 21.399025 ( 0.0000, 0.0000, 0.0000) 39 O 5.150061 7.781011 21.405782 ( 0.0000, 0.0000, 0.0000) 40 O 0.170964 6.108585 25.815342 ( 0.0000, 0.0000, 0.0000) 41 O 4.533029 7.703970 24.785696 ( 0.0000, 0.0000, 0.0000) 42 O 2.032419 7.688168 24.667993 ( 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 -0.013432 0.008162 21.420785 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183145 1.532494 21.479606 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.248449 -0.135933 24.893749 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.047396 1.577562 24.664606 ( 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 -0.011072 3.104001 21.402930 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.169825 4.692308 21.435593 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.171176 2.949469 24.712380 ( 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 -0.009834 6.227245 21.402810 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192730 7.797436 21.458050 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.092348 7.734910 24.638167 ( 0.0000, 0.0000, 0.0000) 68 O 3.194426 6.288975 26.945687 ( 0.0000, 0.0000, 0.0000) 69 O 2.720130 3.444161 26.267441 ( 0.0000, 0.0000, 0.0000) 70 O 3.241465 0.052341 26.579639 ( 0.0000, 0.0000, 0.0000) 71 O 2.003006 1.416210 24.597614 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.305042 6.278681 25.319227 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.248865 4.632267 24.840736 ( 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 11:35:16 -2.09 +inf -532.855638 3 1 iter: 2 11:36:11 -1.57 -2.16 -591.351114 36 1 iter: 3 11:37:06 -1.97 -1.27 -536.483947 37 1 iter: 4 11:38:01 -2.11 -1.84 -532.426761 3 1 iter: 5 11:38:56 -2.85 -2.78 -532.406899 3 1 iter: 6 11:39:51 -3.37 -2.68 -532.355885 3 1 iter: 7 11:40:46 -3.38 -2.96 -532.311088 3 1 iter: 8 11:41:41 -4.14 -2.88 -532.330126 3 1 iter: 9 11:42:36 -4.30 -3.09 -532.319646 3 1 iter: 10 11:43:30 -4.36 -3.28 -532.310910 2 1 iter: 11 11:44:25 -4.68 -3.52 -532.307730 3 1 iter: 12 11:45:20 -4.92 -3.58 -532.308575 3 1 iter: 13 11:46:15 -5.18 -3.48 -532.321084 2 1 iter: 14 11:47:10 -5.03 -3.23 -532.304875 2 1 iter: 15 11:48:05 -5.36 -3.66 -532.306301 2 1 iter: 16 11:48:59 -5.53 -3.79 -532.307675 2 1 iter: 17 11:49:54 -5.78 -4.11 -532.306560 2 1 iter: 18 11:50:49 -6.11 -4.04 -532.308351 2 1 iter: 19 11:51:44 -6.38 -4.08 -532.308179 2 1 iter: 20 11:52:39 -6.64 -4.16 -532.307053 1 1 iter: 21 11:53:33 -6.72 -4.27 -532.307227 2 1 iter: 22 11:54:28 -6.75 -4.29 -532.308052 2 1 iter: 23 11:55:23 -6.86 -4.44 -532.307558 2 1 iter: 24 11:56:17 -6.96 -4.62 -532.308112 2 1 iter: 25 11:57:12 -7.09 -4.59 -532.307737 2 1 iter: 26 11:58:07 -7.21 -4.64 -532.307978 2 1 iter: 27 11:59:02 -7.46 -4.72 -532.307806 2 1 Converged after 27 iterations. Dipole moment: (-71.875212, -43.907361, -0.530410) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.671444 Potential: -591.737759 External: +0.000000 XC: -394.619769 Entropy (-ST): -1.630897 Local: +24.193728 -------------------------- Free energy: -533.123255 Extrapolated: -532.307806 Dipole-layer corrected work functions: 5.685807, 7.295025 eV Fermi level: -6.49042 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58033 0.47385 0 337 -6.55441 0.43649 0 338 -6.44864 0.26470 0 339 -6.43625 0.24521 1 336 -6.56100 0.44633 1 337 -6.51421 0.37280 1 338 -6.48781 0.32899 1 339 -6.42683 0.23079 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00280 -0.00919 -0.30333 1 O -0.00294 -0.02176 0.55579 2 O -0.45646 -0.00178 -0.66358 3 O 0.46154 0.00093 -0.66378 4 O 0.01003 -0.00117 0.06419 5 O -0.06625 0.11003 0.30471 6 O 0.00479 0.04000 -0.07166 7 O -0.00849 0.02241 -0.09028 8 O 0.04906 -0.05172 0.01534 9 O -0.07170 -0.10639 -0.13619 10 O -0.04387 0.01597 0.00850 11 O 0.07337 0.06814 -0.04242 12 O -0.09514 0.05961 0.08674 13 O 0.10650 0.08304 -0.07731 14 O -0.00706 0.00450 -0.35013 15 O -0.00204 0.01707 0.49795 16 O -0.45434 -0.00716 -0.65694 17 O 0.45327 -0.00702 -0.65873 18 O -0.03897 0.01698 -0.03592 19 O -0.07353 -0.08717 0.25406 20 O -0.06132 -0.02396 0.00972 21 O 0.05556 -0.02249 -0.01095 22 O 0.10203 0.00604 0.07450 23 O 0.17891 -0.19544 0.03122 24 O -0.02478 -0.01680 -0.01528 25 O 0.00440 0.02739 0.03436 26 O -0.06863 -0.16498 0.01690 27 O 0.34218 0.16040 0.16124 28 O -0.00882 0.02385 -0.34201 29 O -0.00545 0.00436 0.52441 30 O -0.45558 0.00694 -0.65624 31 O 0.45806 0.00624 -0.65641 32 O -0.00649 -0.01093 0.01110 33 O -0.04896 0.04911 0.11411 34 O -0.02781 0.00585 -0.01169 35 O 0.02089 0.01368 -0.00896 36 O -0.02448 -0.10684 0.03598 37 O -0.01657 0.06264 0.03351 38 O -0.02565 -0.01575 0.01977 39 O 0.04081 -0.03948 0.05139 40 O 0.10332 -0.03746 -0.07158 41 O -0.09227 -0.10166 0.04537 42 O 0.01151 -0.02241 0.20149 43 O -0.00159 0.00233 1.44009 44 O 0.00244 -0.00895 1.41481 45 O 0.00192 -0.00723 1.39975 46 Ru -0.00414 0.00266 1.62231 47 Ru -0.00612 0.02337 -2.39727 48 Ru 0.00437 0.17472 0.21473 49 Ru 0.04335 0.00441 -0.38736 50 Ru 0.05101 0.01210 -0.07133 51 Ru -0.01469 0.01927 -0.02250 52 Ru -0.04758 0.11671 -0.10984 53 Ru -0.13165 0.04361 0.02925 54 Ru -0.00212 -0.00015 1.64635 55 Ru -0.00189 0.03801 -2.35886 56 Ru 0.01472 -0.14012 0.44131 57 Ru 0.02223 0.00018 -0.40172 58 Ru 0.01883 0.03610 0.03826 59 Ru 0.08334 -0.00957 -0.03327 60 Ru -0.04388 -0.11869 0.03065 61 Ru -0.00096 -0.00111 1.63912 62 Ru -0.00166 -0.06195 -2.39393 63 Ru 0.02725 0.04775 0.17727 64 Ru 0.03838 -0.03770 -0.40839 65 Ru -0.00177 -0.02061 0.01823 66 Ru -0.00880 -0.03080 -0.03138 67 Ru -0.03075 -0.09390 0.11149 68 O 0.15267 -0.00628 0.02514 69 O -0.06322 0.10723 -0.21644 70 O -0.10798 -0.00656 -0.03504 71 O -0.06779 0.08217 0.05010 72 Ti -0.04783 0.12626 0.11195 73 Ti -0.26219 -0.07854 0.15366 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O Ti O O Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O OOu O ORu 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 3.199321 0.025971 20.161987 ( 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 0.005466 -0.012166 23.356545 ( 0.0000, 0.0000, 0.0000) 9 O 3.239032 -0.011915 22.785679 ( 0.0000, 0.0000, 0.0000) 10 O 1.236822 1.551846 21.417360 ( 0.0000, 0.0000, 0.0000) 11 O 5.133349 1.560095 21.448772 ( 0.0000, 0.0000, 0.0000) 12 O 0.070170 -0.022186 25.651625 ( 0.0000, 0.0000, 0.0000) 13 O 4.459544 1.537721 24.703527 ( 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 3.191626 3.094429 20.186074 ( 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 0.038397 3.110567 23.363324 ( 0.0000, 0.0000, 0.0000) 23 O 3.134017 3.196631 22.760608 ( 0.0000, 0.0000, 0.0000) 24 O 1.221198 4.668441 21.377011 ( 0.0000, 0.0000, 0.0000) 25 O 5.143251 4.664486 21.407588 ( 0.0000, 0.0000, 0.0000) 26 O 0.052838 3.125707 25.852475 ( 0.0000, 0.0000, 0.0000) 27 O 4.298098 4.673630 24.689562 ( 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 3.194309 6.239674 20.171786 ( 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 0.053285 6.237974 23.338994 ( 0.0000, 0.0000, 0.0000) 37 O 3.162958 6.230251 22.561402 ( 0.0000, 0.0000, 0.0000) 38 O 1.230852 7.787743 21.399076 ( 0.0000, 0.0000, 0.0000) 39 O 5.150306 7.782142 21.402905 ( 0.0000, 0.0000, 0.0000) 40 O 0.177629 6.106077 25.815345 ( 0.0000, 0.0000, 0.0000) 41 O 4.529313 7.702653 24.788189 ( 0.0000, 0.0000, 0.0000) 42 O 2.030241 7.681053 24.668950 ( 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 -0.013358 0.007821 21.419259 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183500 1.529585 21.477452 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.249810 -0.138402 24.893187 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.050937 1.572904 24.666605 ( 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 -0.012065 3.103305 21.402690 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.169158 4.694651 21.430998 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.174722 2.949915 24.697818 ( 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 -0.009834 6.227290 21.401617 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193701 7.800019 21.457081 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.088592 7.733439 24.636371 ( 0.0000, 0.0000, 0.0000) 68 O 3.204372 6.299800 26.959447 ( 0.0000, 0.0000, 0.0000) 69 O 2.697336 3.462732 26.240321 ( 0.0000, 0.0000, 0.0000) 70 O 3.241372 0.049462 26.578991 ( 0.0000, 0.0000, 0.0000) 71 O 2.007932 1.410947 24.596585 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.299759 6.279604 25.334608 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.244665 4.627573 24.843763 ( 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 12:01:08 -2.09 +inf -532.376079 3 1 iter: 2 12:02:03 -2.68 -2.81 -534.910404 3 1 iter: 3 12:02:59 -3.01 -1.85 -532.385038 3 1 iter: 4 12:03:54 -3.67 -2.91 -532.363304 3 1 iter: 5 12:04:49 -4.16 -2.89 -532.346731 3 1 iter: 6 12:05:44 -4.48 -3.13 -532.327814 3 1 iter: 7 12:06:39 -4.75 -3.47 -532.326265 2 1 iter: 8 12:07:35 -4.92 -3.52 -532.324878 2 1 iter: 9 12:08:30 -4.89 -3.61 -532.325067 3 1 iter: 10 12:09:25 -5.13 -3.77 -532.323585 2 1 iter: 11 12:10:20 -5.37 -3.85 -532.328109 2 1 iter: 12 12:11:15 -5.39 -3.66 -532.320683 2 1 iter: 13 12:12:10 -5.44 -3.23 -532.322533 2 1 iter: 14 12:13:05 -5.88 -3.91 -532.323779 2 1 iter: 15 12:14:00 -6.25 -4.16 -532.324054 2 1 iter: 16 12:14:55 -6.54 -4.27 -532.324382 2 1 iter: 17 12:15:51 -6.58 -4.35 -532.325301 2 1 iter: 18 12:16:46 -6.69 -4.21 -532.323549 2 1 iter: 19 12:17:41 -6.73 -4.20 -532.324826 2 1 iter: 20 12:18:36 -7.02 -4.35 -532.324371 2 1 iter: 21 12:19:31 -7.26 -4.75 -532.323945 2 1 iter: 22 12:20:26 -7.51 -4.64 -532.324285 2 1 Converged after 22 iterations. Dipole moment: (-71.674920, -42.837138, -0.529770) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.900793 Potential: -591.900093 External: +0.000000 XC: -394.687065 Entropy (-ST): -1.631267 Local: +24.177713 -------------------------- Free energy: -533.139919 Extrapolated: -532.324285 Dipole-layer corrected work functions: 5.685501, 7.292779 eV Fermi level: -6.48914 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58206 0.47794 0 337 -6.55236 0.43532 0 338 -6.44788 0.26552 0 339 -6.43593 0.24669 1 336 -6.55850 0.44451 1 337 -6.51204 0.37133 1 338 -6.48611 0.32829 1 339 -6.42485 0.22973 Gap: 0.013 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00307 -0.00868 -0.30361 1 O -0.00302 -0.02145 0.55458 2 O -0.45662 -0.00233 -0.66273 3 O 0.46169 0.00049 -0.66270 4 O 0.00354 0.01132 0.03693 5 O -0.06273 0.10590 0.28965 6 O 0.00530 0.04114 -0.07083 7 O -0.00893 0.02169 -0.09112 8 O 0.04501 -0.05064 0.01310 9 O -0.07122 -0.09328 -0.13520 10 O -0.05560 0.02259 0.02864 11 O 0.05607 0.05827 -0.01906 12 O -0.09006 0.03631 0.07917 13 O 0.14952 0.12370 -0.04667 14 O -0.00694 0.00367 -0.34951 15 O -0.00116 0.01866 0.49711 16 O -0.45435 -0.00674 -0.65569 17 O 0.45317 -0.00663 -0.65738 18 O -0.02338 0.03047 -0.05446 19 O -0.07424 -0.08714 0.24989 20 O -0.06320 -0.02460 0.01421 21 O 0.05691 -0.02197 -0.00849 22 O 0.11674 0.00838 0.03702 23 O 0.15947 -0.18897 0.03502 24 O -0.01444 -0.01552 0.00119 25 O 0.00975 0.02978 0.03576 26 O -0.06271 -0.17695 -0.00294 27 O 0.33458 0.19469 0.14490 28 O -0.00910 0.02409 -0.34197 29 O -0.00554 0.00424 0.52291 30 O -0.45554 0.00704 -0.65501 31 O 0.45817 0.00614 -0.65529 32 O -0.00356 -0.03024 0.01435 33 O -0.04847 0.05216 0.10191 34 O -0.02512 0.00618 -0.01500 35 O 0.01779 0.01553 -0.01307 36 O -0.04365 -0.10736 0.00817 37 O -0.01787 0.04520 0.02130 38 O -0.03159 -0.01805 0.00929 39 O 0.04399 -0.04701 0.05496 40 O 0.09672 -0.04367 -0.08724 41 O -0.03454 -0.14719 0.02086 42 O 0.04590 0.04413 0.20378 43 O -0.00160 0.00205 1.44252 44 O 0.00217 -0.00946 1.41575 45 O 0.00211 -0.00608 1.40058 46 Ru -0.00404 0.00220 1.62306 47 Ru -0.00605 0.02367 -2.39552 48 Ru 0.00438 0.16919 0.19496 49 Ru 0.04314 0.00824 -0.38612 50 Ru 0.05780 0.01127 -0.06800 51 Ru -0.01544 0.01469 -0.02128 52 Ru -0.11549 0.10040 -0.09131 53 Ru -0.16466 0.10209 0.03572 54 Ru -0.00209 -0.00016 1.64704 55 Ru -0.00186 0.03908 -2.35586 56 Ru 0.01029 -0.14947 0.43771 57 Ru 0.02409 -0.00138 -0.40199 58 Ru 0.02736 0.03785 0.04527 59 Ru 0.08516 0.00529 -0.02297 60 Ru -0.03322 -0.13614 0.05264 61 Ru -0.00099 -0.00048 1.63943 62 Ru -0.00206 -0.06384 -2.39420 63 Ru 0.02797 0.05613 0.15895 64 Ru 0.03824 -0.03963 -0.41056 65 Ru -0.00575 -0.02089 0.04964 66 Ru -0.02011 -0.05821 -0.02199 67 Ru 0.02381 -0.15825 0.16261 68 O 0.16193 0.06954 0.13112 69 O -0.07654 0.20557 -0.23219 70 O -0.10384 -0.01362 -0.02294 71 O -0.13153 0.11509 0.02388 72 Ti 0.01413 0.05749 0.01941 73 Ti -0.28633 -0.06629 0.16192 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ru O Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O OOu O ORu 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 3.199535 0.024952 20.160572 ( 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 0.005120 -0.013829 23.356444 ( 0.0000, 0.0000, 0.0000) 9 O 3.239721 -0.015929 22.786917 ( 0.0000, 0.0000, 0.0000) 10 O 1.236900 1.550172 21.414728 ( 0.0000, 0.0000, 0.0000) 11 O 5.133114 1.559206 21.443338 ( 0.0000, 0.0000, 0.0000) 12 O 0.069860 -0.024228 25.652382 ( 0.0000, 0.0000, 0.0000) 13 O 4.458323 1.533733 24.701681 ( 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 3.189823 3.093144 20.186380 ( 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 0.038078 3.106872 23.366166 ( 0.0000, 0.0000, 0.0000) 23 O 3.139121 3.193932 22.752184 ( 0.0000, 0.0000, 0.0000) 24 O 1.219480 4.668052 21.375214 ( 0.0000, 0.0000, 0.0000) 25 O 5.142326 4.664441 21.404985 ( 0.0000, 0.0000, 0.0000) 26 O 0.047315 3.120199 25.856644 ( 0.0000, 0.0000, 0.0000) 27 O 4.302063 4.675218 24.691192 ( 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 3.193786 6.243039 20.169968 ( 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 0.054213 6.238567 23.338228 ( 0.0000, 0.0000, 0.0000) 37 O 3.164003 6.233795 22.556563 ( 0.0000, 0.0000, 0.0000) 38 O 1.231178 7.788183 21.399089 ( 0.0000, 0.0000, 0.0000) 39 O 5.150509 7.783217 21.400113 ( 0.0000, 0.0000, 0.0000) 40 O 0.184274 6.103502 25.815117 ( 0.0000, 0.0000, 0.0000) 41 O 4.526060 7.701245 24.790608 ( 0.0000, 0.0000, 0.0000) 42 O 2.028317 7.674220 24.669699 ( 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 -0.013332 0.007481 21.417839 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.183821 1.526718 21.475372 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.251237 -0.141039 24.892668 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.054493 1.568331 24.668519 ( 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 -0.013055 3.102621 21.402406 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.168429 4.696994 21.426530 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.178081 2.950143 24.683367 ( 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 -0.009865 6.227335 21.400409 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194617 7.802511 21.456167 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.085247 7.731926 24.634545 ( 0.0000, 0.0000, 0.0000) 68 O 3.214010 6.310712 26.973211 ( 0.0000, 0.0000, 0.0000) 69 O 2.674539 3.481668 26.213455 ( 0.0000, 0.0000, 0.0000) 70 O 3.241429 0.046494 26.578355 ( 0.0000, 0.0000, 0.0000) 71 O 2.012713 1.405466 24.595434 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.294912 6.280397 25.349577 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.240839 4.623032 24.846344 ( 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 12:22:32 -2.10 +inf -532.335081 3 1 iter: 2 12:23:26 -2.97 -3.11 -532.613518 3 1 iter: 3 12:24:21 -3.54 -2.43 -532.345049 3 1 iter: 4 12:25:16 -3.97 -3.29 -532.340831 3 1 iter: 5 12:26:11 -4.32 -3.22 -532.344126 3 1 iter: 6 12:27:06 -4.48 -3.34 -532.332851 3 1 iter: 7 12:28:01 -4.70 -3.41 -532.335525 3 1 iter: 8 12:28:56 -4.86 -3.62 -532.332463 2 1 iter: 9 12:29:51 -5.10 -3.40 -532.337497 2 1 iter: 10 12:30:46 -5.27 -3.69 -532.335421 2 1 iter: 11 12:31:41 -5.50 -4.03 -532.335336 2 1 iter: 12 12:32:36 -5.85 -3.75 -532.334471 2 1 iter: 13 12:33:30 -6.06 -3.92 -532.337256 2 1 iter: 14 12:34:25 -6.44 -4.06 -532.335845 2 1 iter: 15 12:35:20 -6.55 -4.21 -532.336148 2 1 iter: 16 12:36:15 -6.63 -4.34 -532.336794 2 1 iter: 17 12:37:10 -6.80 -4.20 -532.336264 2 1 iter: 18 12:38:05 -6.91 -4.29 -532.336159 2 1 iter: 19 12:38:59 -6.92 -4.44 -532.336992 2 1 iter: 20 12:39:54 -7.05 -4.25 -532.336334 2 1 iter: 21 12:40:49 -7.16 -4.56 -532.336260 2 1 iter: 22 12:41:44 -7.25 -4.67 -532.336617 2 1 iter: 23 12:42:39 -7.41 -4.43 -532.336261 2 1 Converged after 23 iterations. Dipole moment: (-71.478287, -41.758812, -0.529527) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.058615 Potential: -592.002484 External: +0.000000 XC: -394.739020 Entropy (-ST): -1.631691 Local: +24.162474 -------------------------- Free energy: -533.152106 Extrapolated: -532.336261 Dipole-layer corrected work functions: 5.685992, 7.292531 eV Fermi level: -6.48926 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58510 0.48187 0 337 -6.55144 0.43375 0 338 -6.44862 0.26652 0 339 -6.43720 0.24848 1 336 -6.55721 0.44241 1 337 -6.51108 0.36955 1 338 -6.48570 0.32740 1 339 -6.42419 0.22856 No gap Forces in eV/Ang: 0 O -0.00332 -0.00787 -0.30441 1 O -0.00304 -0.02025 0.55343 2 O -0.45702 -0.00229 -0.66328 3 O 0.46208 0.00063 -0.66303 4 O -0.00239 0.02562 0.01116 5 O -0.05959 0.10206 0.27122 6 O 0.00607 0.04258 -0.07091 7 O -0.00964 0.02124 -0.09280 8 O 0.04125 -0.04571 0.00698 9 O -0.06998 -0.06545 -0.14020 10 O -0.07259 0.03836 0.05916 11 O 0.05252 0.05618 0.02386 12 O -0.08608 0.01192 0.07256 13 O 0.19383 0.16932 -0.02820 14 O -0.00694 0.00291 -0.35049 15 O -0.00032 0.02015 0.49556 16 O -0.45464 -0.00687 -0.65586 17 O 0.45333 -0.00679 -0.65746 18 O -0.00689 0.04385 -0.07390 19 O -0.07542 -0.08693 0.24238 20 O -0.06492 -0.02559 0.01762 21 O 0.05819 -0.02176 -0.00695 22 O 0.13178 0.02047 -0.01483 23 O 0.11159 -0.18726 0.05880 24 O 0.00682 -0.01644 0.02661 25 O 0.01516 0.03294 0.03839 26 O -0.07081 -0.21705 -0.00513 27 O 0.32116 0.23371 0.13372 28 O -0.00931 0.02393 -0.34276 29 O -0.00564 0.00324 0.52110 30 O -0.45574 0.00710 -0.65535 31 O 0.45853 0.00600 -0.65573 32 O -0.00054 -0.05499 0.02229 33 O -0.04816 0.05479 0.08644 34 O -0.02192 0.00660 -0.01858 35 O 0.01412 0.01756 -0.01747 36 O -0.06440 -0.11981 -0.01723 37 O -0.02641 0.00548 0.03314 38 O -0.03673 -0.02255 -0.00017 39 O 0.04952 -0.05928 0.06529 40 O 0.05826 -0.03096 -0.10068 41 O 0.01568 -0.20091 0.00351 42 O 0.08288 0.15213 0.20378 43 O -0.00164 0.00283 1.44224 44 O 0.00186 -0.00988 1.41351 45 O 0.00230 -0.00622 1.39862 46 Ru -0.00394 0.00289 1.62214 47 Ru -0.00593 0.02504 -2.40003 48 Ru 0.00420 0.16480 0.17240 49 Ru 0.04301 0.01247 -0.38769 50 Ru 0.06493 0.01097 -0.06431 51 Ru -0.01706 0.01015 -0.02117 52 Ru -0.18230 0.08561 -0.06789 53 Ru -0.18969 0.15736 0.04740 54 Ru -0.00208 -0.00012 1.64632 55 Ru -0.00176 0.03904 -2.35953 56 Ru 0.00654 -0.15824 0.43311 57 Ru 0.02577 -0.00367 -0.40489 58 Ru 0.03690 0.03876 0.05558 59 Ru 0.08654 0.01997 -0.02009 60 Ru -0.02976 -0.14378 0.09083 61 Ru -0.00104 -0.00104 1.63807 62 Ru -0.00245 -0.06566 -2.39932 63 Ru 0.02882 0.06324 0.13749 64 Ru 0.03820 -0.04100 -0.41454 65 Ru -0.00967 -0.02348 0.07863 66 Ru -0.03032 -0.08225 -0.02275 67 Ru 0.06863 -0.21953 0.21545 68 O 0.09459 0.03452 0.14613 69 O -0.05622 0.13164 -0.25226 70 O -0.09878 -0.01545 -0.01337 71 O -0.22135 0.18096 0.01128 72 Ti 0.07470 -0.01413 -0.03369 73 Ti -0.31467 -0.05545 0.16821 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru OO Oi O O ORu ORu O O OOu O ORu Ru O Ru O O Ru O O OOu Ru O O Ru O Ru Ou OO O O O Ru Ru O O OOu O ORu 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 3.199918 0.023541 20.159547 ( 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 0.005431 -0.016671 23.356708 ( 0.0000, 0.0000, 0.0000) 9 O 3.238218 -0.021354 22.786308 ( 0.0000, 0.0000, 0.0000) 10 O 1.236215 1.549043 21.412518 ( 0.0000, 0.0000, 0.0000) 11 O 5.133675 1.558869 21.436554 ( 0.0000, 0.0000, 0.0000) 12 O 0.066731 -0.025743 25.654908 ( 0.0000, 0.0000, 0.0000) 13 O 4.457553 1.531463 24.697072 ( 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 3.187518 3.092320 20.186013 ( 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 0.039219 3.103144 23.370032 ( 0.0000, 0.0000, 0.0000) 23 O 3.148186 3.187016 22.743202 ( 0.0000, 0.0000, 0.0000) 24 O 1.218556 4.667330 21.374377 ( 0.0000, 0.0000, 0.0000) 25 O 5.141455 4.664937 21.402581 ( 0.0000, 0.0000, 0.0000) 26 O 0.039900 3.110497 25.862998 ( 0.0000, 0.0000, 0.0000) 27 O 4.310282 4.678778 24.696153 ( 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 3.193333 6.245951 20.168708 ( 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 0.054326 6.237542 23.338720 ( 0.0000, 0.0000, 0.0000) 37 O 3.165200 6.238214 22.552426 ( 0.0000, 0.0000, 0.0000) 38 O 1.231373 7.788211 21.399564 ( 0.0000, 0.0000, 0.0000) 39 O 5.151207 7.783487 21.397876 ( 0.0000, 0.0000, 0.0000) 40 O 0.190925 6.102313 25.815853 ( 0.0000, 0.0000, 0.0000) 41 O 4.520625 7.699337 24.794079 ( 0.0000, 0.0000, 0.0000) 42 O 2.025329 7.669451 24.674797 ( 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 -0.012590 0.007076 21.415731 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.184296 1.524081 21.472554 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.251426 -0.141729 24.891036 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.056585 1.563616 24.670841 ( 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 -0.013653 3.102479 21.402906 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.169004 4.698821 21.421843 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.181543 2.950765 24.670035 ( 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 -0.009726 6.227095 21.400273 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195570 7.804553 21.454748 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.080374 7.729848 24.635112 ( 0.0000, 0.0000, 0.0000) 68 O 3.225264 6.319953 26.988187 ( 0.0000, 0.0000, 0.0000) 69 O 2.654911 3.500679 26.184244 ( 0.0000, 0.0000, 0.0000) 70 O 3.238523 0.044599 26.576292 ( 0.0000, 0.0000, 0.0000) 71 O 2.015663 1.401328 24.595527 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.288877 6.281063 25.364306 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.237605 4.616942 24.853291 ( 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 12:44:44 -2.07 +inf -532.475004 3 1 iter: 2 12:45:40 -2.44 -2.61 -539.990955 2 1 iter: 3 12:46:35 -2.68 -1.64 -532.484312 3 1 iter: 4 12:47:29 -3.35 -2.72 -532.407765 3 1 iter: 5 12:48:24 -3.99 -2.85 -532.386286 3 1 iter: 6 12:49:19 -4.35 -3.04 -532.358804 3 1 iter: 7 12:50:14 -4.74 -3.39 -532.357181 2 1 iter: 8 12:51:09 -4.88 -3.48 -532.358739 2 1 iter: 9 12:52:04 -4.75 -3.45 -532.356886 3 1 iter: 10 12:52:59 -4.97 -3.60 -532.353704 2 1 iter: 11 12:53:54 -5.32 -3.78 -532.357651 2 1 iter: 12 12:54:49 -5.30 -3.64 -532.350083 3 1 iter: 13 12:55:43 -5.62 -3.38 -532.351989 2 1 iter: 14 12:56:38 -5.96 -3.83 -532.352529 2 1 iter: 15 12:57:33 -6.30 -3.81 -532.353294 2 1 iter: 16 12:58:28 -6.53 -4.07 -532.354384 2 1 iter: 17 12:59:23 -6.52 -4.32 -532.355023 2 1 iter: 18 13:00:18 -6.62 -4.20 -532.353263 2 1 iter: 19 13:01:12 -6.67 -4.21 -532.354305 2 1 iter: 20 13:02:07 -7.00 -4.62 -532.354005 2 1 iter: 21 13:03:02 -7.19 -4.60 -532.353750 2 1 iter: 22 13:03:57 -7.36 -4.49 -532.354295 2 1 iter: 23 13:04:51 -7.79 -4.71 -532.354110 2 1 Converged after 23 iterations. Dipole moment: (-71.077514, -40.644169, -0.528131) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.384651 Potential: -592.248678 External: +0.000000 XC: -394.813021 Entropy (-ST): -1.633474 Local: +24.139674 -------------------------- Free energy: -533.170847 Extrapolated: -532.354110 Dipole-layer corrected work functions: 5.685710, 7.288013 eV Fermi level: -6.48686 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58546 0.48553 0 337 -6.54815 0.43241 0 338 -6.44676 0.26738 0 339 -6.43544 0.24947 1 336 -6.55371 0.44077 1 337 -6.50794 0.36834 1 338 -6.48279 0.32654 1 339 -6.42147 0.22807 No gap Forces in eV/Ang: 0 O -0.00352 -0.00659 -0.30323 1 O -0.00326 -0.01904 0.55092 2 O -0.45694 -0.00240 -0.66369 3 O 0.46203 0.00064 -0.66316 4 O -0.01263 0.03413 -0.02958 5 O -0.05405 0.09640 0.25400 6 O 0.00632 0.04309 -0.06997 7 O -0.00980 0.01944 -0.09341 8 O 0.02753 -0.04841 0.00388 9 O -0.05132 -0.03170 -0.13180 10 O -0.07106 0.04404 0.08115 11 O 0.06462 0.04695 0.07521 12 O -0.07115 -0.02470 0.04693 13 O 0.21731 0.15434 -0.02646 14 O -0.00668 0.00215 -0.34913 15 O 0.00113 0.02154 0.49437 16 O -0.45445 -0.00668 -0.65595 17 O 0.45293 -0.00664 -0.65735 18 O 0.01020 0.05687 -0.08862 19 O -0.07521 -0.08337 0.24243 20 O -0.06644 -0.02603 0.02155 21 O 0.05927 -0.02029 -0.00545 22 O 0.13350 0.03919 -0.04777 23 O 0.12958 -0.12419 0.07549 24 O 0.02797 -0.01211 0.04697 25 O 0.02330 0.03321 0.03719 26 O -0.07606 -0.22320 0.02962 27 O 0.27602 0.24647 0.11650 28 O -0.00961 0.02337 -0.34152 29 O -0.00562 0.00276 0.52024 30 O -0.45541 0.00704 -0.65546 31 O 0.45842 0.00577 -0.65590 32 O -0.00085 -0.08528 0.01063 33 O -0.04610 0.05650 0.08279 34 O -0.01959 0.00664 -0.02173 35 O 0.01129 0.01925 -0.02099 36 O -0.08076 -0.10141 -0.03529 37 O -0.02849 -0.06070 0.03855 38 O -0.03667 -0.02211 -0.01386 39 O 0.05154 -0.05704 0.06771 40 O 0.04509 -0.04942 -0.09108 41 O 0.05878 -0.23754 -0.00411 42 O 0.09808 0.21069 0.17275 43 O -0.00152 0.00301 1.44496 44 O 0.00166 -0.00981 1.41501 45 O 0.00239 -0.00579 1.39989 46 Ru -0.00382 0.00323 1.62239 47 Ru -0.00612 0.02568 -2.39787 48 Ru 0.00512 0.15785 0.15349 49 Ru 0.04193 0.01911 -0.38709 50 Ru 0.05950 0.00595 -0.03715 51 Ru -0.02058 -0.00087 -0.01438 52 Ru -0.25364 0.04927 -0.05379 53 Ru -0.20749 0.20580 0.04045 54 Ru -0.00199 0.00004 1.64696 55 Ru -0.00170 0.03911 -2.35697 56 Ru 0.00002 -0.16461 0.42561 57 Ru 0.02742 -0.00514 -0.40381 58 Ru 0.04606 0.03649 0.05878 59 Ru 0.07506 0.02597 0.00823 60 Ru 0.01573 -0.17739 0.05239 61 Ru -0.00104 -0.00141 1.63814 62 Ru -0.00289 -0.06706 -2.39759 63 Ru 0.02901 0.06738 0.12067 64 Ru 0.03774 -0.04562 -0.41615 65 Ru -0.01134 -0.02321 0.10993 66 Ru -0.04181 -0.10767 -0.00956 67 Ru 0.12241 -0.26697 0.24395 68 O 0.16276 0.05767 0.20114 69 O -0.13227 0.26868 -0.16683 70 O -0.08161 -0.00866 0.01847 71 O -0.28355 0.23988 -0.00902 72 Ti 0.11153 -0.09759 -0.07163 73 Ti -0.30058 -0.03840 0.14766 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru OO Oi O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O OOu O ORu 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 3.200251 0.022137 20.158285 ( 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 0.005578 -0.019451 23.356910 ( 0.0000, 0.0000, 0.0000) 9 O 3.236953 -0.026504 22.785911 ( 0.0000, 0.0000, 0.0000) 10 O 1.235620 1.547875 21.410307 ( 0.0000, 0.0000, 0.0000) 11 O 5.134298 1.558440 21.429988 ( 0.0000, 0.0000, 0.0000) 12 O 0.063728 -0.027436 25.657194 ( 0.0000, 0.0000, 0.0000) 13 O 4.456847 1.528695 24.692160 ( 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 3.185292 3.091461 20.185645 ( 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 0.040282 3.099587 23.373843 ( 0.0000, 0.0000, 0.0000) 23 O 3.157068 3.180850 22.734267 ( 0.0000, 0.0000, 0.0000) 24 O 1.217672 4.666656 21.373612 ( 0.0000, 0.0000, 0.0000) 25 O 5.140633 4.665385 21.400113 ( 0.0000, 0.0000, 0.0000) 26 O 0.032702 3.101236 25.869600 ( 0.0000, 0.0000, 0.0000) 27 O 4.317817 4.682251 24.700983 ( 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 3.192858 6.248825 20.167331 ( 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 0.054583 6.236670 23.339194 ( 0.0000, 0.0000, 0.0000) 37 O 3.166357 6.242169 22.548403 ( 0.0000, 0.0000, 0.0000) 38 O 1.231618 7.788274 21.399946 ( 0.0000, 0.0000, 0.0000) 39 O 5.151882 7.783858 21.395535 ( 0.0000, 0.0000, 0.0000) 40 O 0.197655 6.100734 25.816697 ( 0.0000, 0.0000, 0.0000) 41 O 4.515347 7.697350 24.797541 ( 0.0000, 0.0000, 0.0000) 42 O 2.022228 7.664735 24.679451 ( 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 -0.011940 0.006639 21.413787 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.184739 1.521335 21.469800 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.251244 -0.142753 24.889501 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058829 1.559021 24.673187 ( 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 -0.014246 3.102250 21.403334 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.169417 4.700719 21.417200 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185492 2.950935 24.656666 ( 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 -0.009578 6.226886 21.400152 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196503 7.806576 21.453380 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.075668 7.727691 24.635611 ( 0.0000, 0.0000, 0.0000) 68 O 3.236646 6.328955 27.002902 ( 0.0000, 0.0000, 0.0000) 69 O 2.634667 3.520130 26.155751 ( 0.0000, 0.0000, 0.0000) 70 O 3.235888 0.042699 26.574521 ( 0.0000, 0.0000, 0.0000) 71 O 2.018544 1.397453 24.595487 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.283229 6.281723 25.379160 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.234527 4.610985 24.859773 ( 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 13:06:57 -2.08 +inf -532.389327 3 1 iter: 2 13:07:52 -2.86 -2.98 -533.033872 2 1 iter: 3 13:08:47 -3.27 -2.13 -532.440293 3 1 iter: 4 13:09:41 -3.93 -2.78 -532.388688 3 1 iter: 5 13:10:36 -4.26 -3.00 -532.381457 3 1 iter: 6 13:11:31 -4.54 -3.23 -532.369371 3 1 iter: 7 13:12:26 -4.69 -3.46 -532.365442 2 1 iter: 8 13:13:21 -4.83 -3.53 -532.366675 3 1 iter: 9 13:14:16 -4.94 -3.71 -532.364173 2 1 iter: 10 13:15:11 -5.17 -3.53 -532.374946 2 1 iter: 11 13:16:06 -5.26 -3.32 -532.366641 2 1 iter: 12 13:17:01 -5.57 -4.02 -532.365655 2 1 iter: 13 13:17:55 -6.05 -4.01 -532.367213 2 1 iter: 14 13:18:51 -6.44 -4.22 -532.366658 2 1 iter: 15 13:19:46 -6.62 -4.27 -532.366625 2 1 iter: 16 13:20:41 -6.58 -4.29 -532.367766 2 1 iter: 17 13:21:36 -6.86 -4.17 -532.367238 2 1 iter: 18 13:22:30 -7.07 -4.49 -532.366703 2 1 iter: 19 13:23:25 -7.02 -4.60 -532.367527 2 1 iter: 20 13:24:20 -7.18 -4.43 -532.367285 2 1 iter: 21 13:25:15 -7.45 -4.43 -532.367115 2 1 Converged after 21 iterations. Dipole moment: (-70.654577, -39.513210, -0.527854) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.558663 Potential: -592.384422 External: +0.000000 XC: -394.858346 Entropy (-ST): -1.634720 Local: +24.134350 -------------------------- Free energy: -533.184474 Extrapolated: -532.367115 Dipole-layer corrected work functions: 5.685396, 7.286859 eV Fermi level: -6.48613 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58732 0.48893 0 337 -6.54641 0.43087 0 338 -6.44667 0.26841 0 339 -6.43560 0.25086 1 336 -6.55179 0.43900 1 337 -6.50652 0.36720 1 338 -6.48149 0.32561 1 339 -6.42013 0.22717 No gap Forces in eV/Ang: 0 O -0.00379 -0.00542 -0.30378 1 O -0.00334 -0.01775 0.54816 2 O -0.45670 -0.00281 -0.66367 3 O 0.46178 0.00034 -0.66291 4 O -0.02228 0.04570 -0.06627 5 O -0.04926 0.09157 0.23218 6 O 0.00681 0.04357 -0.06861 7 O -0.01016 0.01781 -0.09364 8 O 0.01481 -0.04715 -0.00675 9 O -0.03410 0.02272 -0.13672 10 O -0.06381 0.05805 0.11102 11 O 0.10129 0.03851 0.11779 12 O -0.04751 -0.06214 0.01345 13 O 0.25092 0.14707 -0.01479 14 O -0.00650 0.00129 -0.34920 15 O 0.00247 0.02251 0.49308 16 O -0.45419 -0.00654 -0.65565 17 O 0.45244 -0.00655 -0.65687 18 O 0.03200 0.06749 -0.09961 19 O -0.07552 -0.08027 0.24125 20 O -0.06763 -0.02651 0.02518 21 O 0.05999 -0.01897 -0.00403 22 O 0.12612 0.05501 -0.08567 23 O 0.07740 -0.01674 0.08823 24 O 0.05556 -0.00708 0.06665 25 O 0.03982 0.02969 0.04261 26 O -0.07033 -0.18914 0.00189 27 O 0.19533 0.22915 0.07988 28 O -0.00978 0.02296 -0.34157 29 O -0.00563 0.00258 0.51891 30 O -0.45494 0.00734 -0.65518 31 O 0.45820 0.00588 -0.65567 32 O -0.00352 -0.11663 0.00338 33 O -0.04417 0.05784 0.07819 34 O -0.01679 0.00671 -0.02404 35 O 0.00802 0.02097 -0.02407 36 O -0.09415 -0.09288 -0.05478 37 O -0.02116 -0.14085 0.06217 38 O -0.03581 -0.02619 -0.02622 39 O 0.05034 -0.06062 0.07939 40 O 0.04256 -0.06444 -0.08885 41 O 0.11581 -0.27120 -0.02535 42 O 0.12402 0.27400 0.15362 43 O -0.00147 0.00324 1.44618 44 O 0.00145 -0.01032 1.41499 45 O 0.00243 -0.00488 1.39969 46 Ru -0.00369 0.00365 1.62254 47 Ru -0.00627 0.02582 -2.39681 48 Ru 0.00593 0.15133 0.13308 49 Ru 0.04087 0.02475 -0.38702 50 Ru 0.05585 0.00064 -0.01440 51 Ru -0.02099 -0.01193 -0.01371 52 Ru -0.31509 0.01727 -0.02989 53 Ru -0.22267 0.24999 0.04365 54 Ru -0.00191 -0.00036 1.64742 55 Ru -0.00158 0.03910 -2.35469 56 Ru -0.00557 -0.17213 0.41880 57 Ru 0.02882 -0.00636 -0.40330 58 Ru 0.05467 0.03574 0.06331 59 Ru 0.06518 0.03238 0.03148 60 Ru 0.03616 -0.17195 0.03105 61 Ru -0.00105 -0.00131 1.63800 62 Ru -0.00332 -0.06791 -2.39703 63 Ru 0.02944 0.07248 0.10252 64 Ru 0.03725 -0.04918 -0.41809 65 Ru -0.01082 -0.02378 0.13814 66 Ru -0.05233 -0.13157 -0.00486 67 Ru 0.16473 -0.31421 0.27639 68 O 0.10485 0.05572 0.16634 69 O -0.13947 0.28340 -0.07858 70 O -0.06223 -0.00223 0.04309 71 O -0.34283 0.31232 -0.03117 72 Ti 0.15734 -0.19498 -0.10047 73 Ti -0.27231 -0.03571 0.12306 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru OO Oi O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O OOu O ORu 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 3.200691 0.020562 20.157752 ( 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 0.006573 -0.024123 23.357412 ( 0.0000, 0.0000, 0.0000) 9 O 3.232734 -0.031831 22.782356 ( 0.0000, 0.0000, 0.0000) 10 O 1.234219 1.548065 21.409636 ( 0.0000, 0.0000, 0.0000) 11 O 5.137690 1.559363 21.423445 ( 0.0000, 0.0000, 0.0000) 12 O 0.057017 -0.028454 25.660942 ( 0.0000, 0.0000, 0.0000) 13 O 4.457787 1.526854 24.681782 ( 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 3.182875 3.091330 20.184285 ( 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 0.044136 3.098632 23.379270 ( 0.0000, 0.0000, 0.0000) 23 O 3.169940 3.173539 22.727451 ( 0.0000, 0.0000, 0.0000) 24 O 1.218735 4.665781 21.374251 ( 0.0000, 0.0000, 0.0000) 25 O 5.140400 4.666508 21.398585 ( 0.0000, 0.0000, 0.0000) 26 O 0.025793 3.089905 25.877382 ( 0.0000, 0.0000, 0.0000) 27 O 4.325665 4.687498 24.710507 ( 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 3.192413 6.249867 20.166831 ( 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 0.054652 6.232379 23.341912 ( 0.0000, 0.0000, 0.0000) 37 O 3.167258 6.244372 22.548309 ( 0.0000, 0.0000, 0.0000) 38 O 1.231741 7.787529 21.400770 ( 0.0000, 0.0000, 0.0000) 39 O 5.153084 7.782789 21.394877 ( 0.0000, 0.0000, 0.0000) 40 O 0.205984 6.098875 25.818283 ( 0.0000, 0.0000, 0.0000) 41 O 4.509518 7.695188 24.802471 ( 0.0000, 0.0000, 0.0000) 42 O 2.017631 7.663706 24.689624 ( 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 -0.010591 0.006004 21.411856 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185094 1.519531 21.466689 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.248041 -0.142103 24.885829 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058838 1.555663 24.675907 ( 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 -0.013901 3.103107 21.404866 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.171436 4.701419 21.414183 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189722 2.948716 24.647068 ( 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 -0.008963 6.226175 21.401941 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197076 7.806750 21.451707 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.070582 7.724105 24.640168 ( 0.0000, 0.0000, 0.0000) 68 O 3.248176 6.332812 27.014015 ( 0.0000, 0.0000, 0.0000) 69 O 2.620266 3.540881 26.132123 ( 0.0000, 0.0000, 0.0000) 70 O 3.229534 0.042967 26.571144 ( 0.0000, 0.0000, 0.0000) 71 O 2.017975 1.396641 24.597144 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.278714 6.283791 25.391691 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.236265 4.603527 24.869080 ( 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 13:27:21 -2.10 +inf -532.400748 3 1 iter: 2 13:28:16 -2.56 -2.73 -536.286564 3 1 iter: 3 13:29:11 -2.88 -1.82 -532.400547 3 1 iter: 4 13:30:06 -3.63 -3.16 -532.395668 3 1 iter: 5 13:31:01 -3.99 -3.24 -532.388459 3 1 iter: 6 13:31:56 -4.35 -3.29 -532.383267 3 1 iter: 7 13:32:51 -4.89 -3.34 -532.389372 3 1 iter: 8 13:33:46 -4.76 -3.49 -532.390328 2 1 iter: 9 13:34:41 -4.96 -3.49 -532.383260 2 1 iter: 10 13:35:36 -5.23 -3.43 -532.386706 2 1 iter: 11 13:36:31 -5.24 -3.74 -532.391064 2 1 iter: 12 13:37:25 -5.36 -3.60 -532.386849 2 1 iter: 13 13:38:21 -5.83 -4.07 -532.387162 2 1 iter: 14 13:39:16 -6.34 -4.18 -532.387354 2 1 iter: 15 13:40:11 -6.47 -4.05 -532.386475 2 1 iter: 16 13:41:06 -6.69 -4.30 -532.386686 2 1 iter: 17 13:42:01 -6.86 -4.48 -532.386633 2 1 iter: 18 13:42:56 -6.81 -4.56 -532.386086 2 1 iter: 19 13:43:51 -7.20 -4.53 -532.387054 2 1 iter: 20 13:44:46 -7.46 -4.52 -532.386637 2 1 Converged after 20 iterations. Dipole moment: (-70.094866, -38.472124, -0.527547) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.795137 Potential: -592.583174 External: +0.000000 XC: -394.913812 Entropy (-ST): -1.637753 Local: +24.134089 -------------------------- Free energy: -533.205514 Extrapolated: -532.386637 Dipole-layer corrected work functions: 5.685286, 7.285817 eV Fermi level: -6.48555 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58830 0.49095 0 337 -6.54540 0.43020 0 338 -6.44629 0.26873 0 339 -6.43538 0.25142 1 336 -6.55091 0.43854 1 337 -6.50550 0.36648 1 338 -6.48030 0.32458 1 339 -6.41929 0.22677 No gap Forces in eV/Ang: 0 O -0.00375 -0.00343 -0.30317 1 O -0.00362 -0.01622 0.54476 2 O -0.45676 -0.00285 -0.66356 3 O 0.46187 0.00034 -0.66250 4 O -0.03385 0.04850 -0.09844 5 O -0.04291 0.08613 0.22018 6 O 0.00666 0.04281 -0.06770 7 O -0.00983 0.01526 -0.09380 8 O -0.00229 -0.05360 -0.00827 9 O -0.00973 0.06131 -0.10908 10 O -0.03393 0.05236 0.12155 11 O 0.09016 0.02003 0.11454 12 O -0.03084 -0.10921 -0.02057 13 O 0.26418 0.08819 0.04934 14 O -0.00597 0.00085 -0.34808 15 O 0.00431 0.02317 0.49098 16 O -0.45443 -0.00639 -0.65551 17 O 0.45232 -0.00647 -0.65636 18 O 0.05019 0.07122 -0.09985 19 O -0.07328 -0.07221 0.25046 20 O -0.06781 -0.02641 0.02649 21 O 0.05971 -0.01684 -0.00505 22 O 0.10276 0.06212 -0.10094 23 O 0.06143 0.01919 0.10685 24 O 0.06183 0.00011 0.07397 25 O 0.05364 0.02308 0.04555 26 O -0.06087 -0.22953 0.02537 27 O 0.11068 0.20643 0.02784 28 O -0.01005 0.02148 -0.34007 29 O -0.00543 0.00259 0.51773 30 O -0.45485 0.00739 -0.65486 31 O 0.45843 0.00579 -0.65526 32 O -0.00307 -0.13602 -0.00833 33 O -0.04034 0.05638 0.09164 34 O -0.01575 0.00598 -0.02558 35 O 0.00653 0.02154 -0.02624 36 O -0.10128 -0.03433 -0.06901 37 O -0.01104 -0.16389 0.03547 38 O -0.02505 -0.02614 -0.03621 39 O 0.03941 -0.05006 0.07763 40 O 0.08000 -0.10091 -0.06494 41 O 0.16328 -0.27464 -0.07581 42 O 0.12293 0.27883 0.16345 43 O -0.00121 0.00331 1.44629 44 O 0.00137 -0.00985 1.41515 45 O 0.00230 -0.00445 1.39968 46 Ru -0.00357 0.00426 1.62267 47 Ru -0.00674 0.02561 -2.39622 48 Ru 0.00814 0.14388 0.12028 49 Ru 0.03849 0.03159 -0.38350 50 Ru 0.04602 -0.01174 0.02829 51 Ru -0.00332 -0.01287 -0.01389 52 Ru -0.33188 -0.03419 0.01823 53 Ru -0.21751 0.25381 0.02048 54 Ru -0.00171 -0.00050 1.64824 55 Ru -0.00135 0.03840 -2.35415 56 Ru -0.01404 -0.17413 0.40882 57 Ru 0.02941 -0.00567 -0.39812 58 Ru 0.06865 0.03353 0.05394 59 Ru 0.04771 0.03960 0.06515 60 Ru 0.00303 -0.05435 0.06053 61 Ru -0.00096 -0.00177 1.63837 62 Ru -0.00383 -0.06777 -2.39574 63 Ru 0.02848 0.07127 0.09196 64 Ru 0.03633 -0.05595 -0.41691 65 Ru -0.00732 -0.01549 0.15409 66 Ru -0.05899 -0.17166 0.01636 67 Ru 0.20136 -0.32356 0.26011 68 O 0.12537 0.07523 0.25235 69 O -0.19641 0.31403 -0.09882 70 O -0.04695 0.00860 0.04683 71 O -0.34451 0.31547 -0.05156 72 Ti 0.16305 -0.30362 -0.17183 73 Ti -0.15628 0.00671 0.05772 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru OO Oi O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O OOu O ORu 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 3.201036 0.018814 20.156695 ( 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 0.007359 -0.029012 23.357874 ( 0.0000, 0.0000, 0.0000) 9 O 3.228998 -0.037314 22.778991 ( 0.0000, 0.0000, 0.0000) 10 O 1.233163 1.547998 21.408739 ( 0.0000, 0.0000, 0.0000) 11 O 5.141166 1.559904 21.416061 ( 0.0000, 0.0000, 0.0000) 12 O 0.050589 -0.030197 25.664477 ( 0.0000, 0.0000, 0.0000) 13 O 4.458788 1.524260 24.672150 ( 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 3.180366 3.091120 20.182952 ( 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 0.047440 3.096847 23.384840 ( 0.0000, 0.0000, 0.0000) 23 O 3.183303 3.165849 22.719388 ( 0.0000, 0.0000, 0.0000) 24 O 1.219561 4.664896 21.374753 ( 0.0000, 0.0000, 0.0000) 25 O 5.140240 4.667563 21.396758 ( 0.0000, 0.0000, 0.0000) 26 O 0.017665 3.076952 25.886000 ( 0.0000, 0.0000, 0.0000) 27 O 4.334655 4.692852 24.719590 ( 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 3.191864 6.251157 20.165929 ( 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 0.054458 6.229046 23.344337 ( 0.0000, 0.0000, 0.0000) 37 O 3.168443 6.246946 22.547079 ( 0.0000, 0.0000, 0.0000) 38 O 1.231980 7.786846 21.401529 ( 0.0000, 0.0000, 0.0000) 39 O 5.154287 7.781981 21.393886 ( 0.0000, 0.0000, 0.0000) 40 O 0.215217 6.096691 25.820096 ( 0.0000, 0.0000, 0.0000) 41 O 4.503091 7.692297 24.807123 ( 0.0000, 0.0000, 0.0000) 42 O 2.012919 7.661914 24.700248 ( 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 -0.009266 0.005227 21.410006 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.185682 1.517198 21.463147 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.245068 -0.141868 24.882606 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.059118 1.551540 24.678638 ( 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 -0.013583 3.103817 21.406271 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.173314 4.702493 21.410545 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193915 2.948238 24.635549 ( 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 -0.008370 6.225540 21.403628 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197734 7.807025 21.449948 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.065127 7.720300 24.644192 ( 0.0000, 0.0000, 0.0000) 68 O 3.261017 6.338069 27.027562 ( 0.0000, 0.0000, 0.0000) 69 O 2.602415 3.563184 26.104124 ( 0.0000, 0.0000, 0.0000) 70 O 3.223322 0.042807 26.567854 ( 0.0000, 0.0000, 0.0000) 71 O 2.017881 1.395570 24.598469 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.273122 6.284134 25.406210 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.235680 4.595735 24.878624 ( 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 13:46:52 -2.03 +inf -532.408251 3 1 iter: 2 13:47:47 -2.68 -2.83 -534.618298 3 1 iter: 3 13:48:42 -3.07 -1.96 -532.411758 2 1 iter: 4 13:49:37 -3.79 -3.07 -532.418292 3 1 iter: 5 13:50:32 -4.10 -3.11 -532.401694 3 1 iter: 6 13:51:27 -4.36 -3.31 -532.398813 3 1 iter: 7 13:52:22 -4.70 -3.33 -532.401622 2 1 iter: 8 13:53:17 -4.72 -3.44 -532.399913 3 1 iter: 9 13:54:12 -4.89 -3.65 -532.395911 2 1 iter: 10 13:55:07 -5.19 -3.35 -532.402136 3 1 iter: 11 13:56:02 -5.36 -3.69 -532.401653 3 1 iter: 12 13:56:57 -5.21 -3.61 -532.400698 2 1 iter: 13 13:57:51 -5.53 -3.99 -532.399586 2 1 iter: 14 13:58:46 -6.03 -4.10 -532.400095 2 1 iter: 15 13:59:41 -6.29 -4.22 -532.399338 2 1 iter: 16 14:00:36 -6.53 -4.20 -532.401581 2 1 iter: 17 14:01:31 -6.58 -3.98 -532.399709 2 1 iter: 18 14:02:26 -6.78 -4.45 -532.400156 2 1 iter: 19 14:03:21 -6.86 -4.43 -532.400001 2 1 iter: 20 14:04:16 -7.09 -4.43 -532.400218 2 1 iter: 21 14:05:11 -7.44 -4.61 -532.400021 2 1 Converged after 21 iterations. Dipole moment: (-69.423950, -37.255327, -0.526590) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.915849 Potential: -592.693055 External: +0.000000 XC: -394.941002 Entropy (-ST): -1.640638 Local: +24.138505 -------------------------- Free energy: -533.220340 Extrapolated: -532.400021 Dipole-layer corrected work functions: 5.685301, 7.282929 eV Fermi level: -6.48411 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58853 0.49310 0 337 -6.54336 0.42928 0 338 -6.44538 0.26957 0 339 -6.43453 0.25235 1 336 -6.54896 0.43777 1 337 -6.50362 0.36574 1 338 -6.47807 0.32326 1 339 -6.41742 0.22611 No gap Forces in eV/Ang: 0 O -0.00376 -0.00171 -0.30360 1 O -0.00380 -0.01492 0.54007 2 O -0.45677 -0.00343 -0.66379 3 O 0.46189 -0.00018 -0.66246 4 O -0.04377 0.05247 -0.13306 5 O -0.03630 0.07999 0.20370 6 O 0.00658 0.04209 -0.06642 7 O -0.00971 0.01262 -0.09382 8 O -0.01685 -0.04130 -0.00675 9 O 0.01207 0.13235 -0.05283 10 O -0.00513 0.05042 0.13889 11 O 0.03601 -0.01377 0.16611 12 O -0.04512 -0.15454 -0.03784 13 O 0.26687 0.05746 0.07596 14 O -0.00550 0.00055 -0.34801 15 O 0.00614 0.02375 0.48814 16 O -0.45456 -0.00594 -0.65562 17 O 0.45211 -0.00606 -0.65608 18 O 0.06823 0.07230 -0.09668 19 O -0.07066 -0.06358 0.25774 20 O -0.06780 -0.02650 0.02789 21 O 0.05912 -0.01473 -0.00614 22 O 0.08716 0.05886 -0.14188 23 O -0.03057 0.08826 0.11184 24 O 0.07435 0.00790 0.08387 25 O 0.07018 0.01272 0.05207 26 O -0.05201 -0.21446 0.03594 27 O 0.04013 0.18185 -0.02181 28 O -0.01024 0.02009 -0.34016 29 O -0.00525 0.00304 0.51553 30 O -0.45456 0.00763 -0.65488 31 O 0.45849 0.00585 -0.65520 32 O -0.00196 -0.15326 -0.01572 33 O -0.03627 0.05509 0.10431 34 O -0.01391 0.00539 -0.02713 35 O 0.00407 0.02237 -0.02868 36 O -0.10632 0.00631 -0.08563 37 O -0.00028 -0.19833 0.02179 38 O -0.01536 -0.02749 -0.04789 39 O 0.02473 -0.04147 0.08032 40 O 0.04186 -0.12325 -0.05195 41 O 0.21216 -0.29878 -0.13807 42 O 0.13309 0.29263 0.11911 43 O -0.00099 0.00290 1.44685 44 O 0.00126 -0.00979 1.41574 45 O 0.00219 -0.00309 1.39986 46 Ru -0.00342 0.00436 1.62194 47 Ru -0.00718 0.02463 -2.39665 48 Ru 0.01011 0.13597 0.10338 49 Ru 0.03605 0.03706 -0.38054 50 Ru 0.03935 -0.02311 0.06426 51 Ru 0.01327 -0.01470 -0.01457 52 Ru -0.35279 -0.07678 0.05694 53 Ru -0.21700 0.26185 0.01079 54 Ru -0.00149 -0.00094 1.64827 55 Ru -0.00117 0.03842 -2.35404 56 Ru -0.02210 -0.17777 0.39845 57 Ru 0.03013 -0.00499 -0.39322 58 Ru 0.08357 0.03180 0.04732 59 Ru 0.03271 0.03704 0.09543 60 Ru -0.00038 0.00353 0.05268 61 Ru -0.00090 -0.00140 1.63787 62 Ru -0.00442 -0.06768 -2.39691 63 Ru 0.02762 0.07166 0.07673 64 Ru 0.03562 -0.06125 -0.41589 65 Ru -0.00332 -0.00949 0.16968 66 Ru -0.06520 -0.20391 0.02861 67 Ru 0.23254 -0.33819 0.25407 68 O 0.13266 0.04487 0.30516 69 O -0.19328 0.29663 -0.09716 70 O -0.02411 0.02723 0.05653 71 O -0.35058 0.34071 -0.07445 72 Ti 0.15846 -0.39725 -0.16684 73 Ti -0.03958 0.03994 -0.00947 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru OO Oi O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O OOu O ORu 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 3.201131 0.016716 20.154535 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O 0.007856 -0.034112 23.358435 ( 0.0000, 0.0000, 0.0000) 9 O 3.225197 -0.041836 22.775503 ( 0.0000, 0.0000, 0.0000) 10 O 1.232674 1.548044 21.408296 ( 0.0000, 0.0000, 0.0000) 11 O 5.144711 1.559629 21.408569 ( 0.0000, 0.0000, 0.0000) 12 O 0.042591 -0.032887 25.668341 ( 0.0000, 0.0000, 0.0000) 13 O 4.460672 1.521638 24.661486 ( 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 3.177983 3.091241 20.181232 ( 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 0.050461 3.094108 23.390186 ( 0.0000, 0.0000, 0.0000) 23 O 3.197056 3.157717 22.710079 ( 0.0000, 0.0000, 0.0000) 24 O 1.220820 4.664009 21.376248 ( 0.0000, 0.0000, 0.0000) 25 O 5.140791 4.668617 21.395134 ( 0.0000, 0.0000, 0.0000) 26 O 0.007722 3.061730 25.896759 ( 0.0000, 0.0000, 0.0000) 27 O 4.347364 4.699012 24.729143 ( 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 3.191203 6.251873 20.164757 ( 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 0.053272 6.226786 23.347128 ( 0.0000, 0.0000, 0.0000) 37 O 3.170191 6.248921 22.545378 ( 0.0000, 0.0000, 0.0000) 38 O 1.232371 7.785980 21.402203 ( 0.0000, 0.0000, 0.0000) 39 O 5.155649 7.781179 21.393110 ( 0.0000, 0.0000, 0.0000) 40 O 0.223632 6.094567 25.823213 ( 0.0000, 0.0000, 0.0000) 41 O 4.494849 7.687171 24.810689 ( 0.0000, 0.0000, 0.0000) 42 O 2.007705 7.661349 24.712643 ( 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 -0.007594 0.004158 21.408338 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.186738 1.514350 21.458828 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.240353 -0.140843 24.879854 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.057997 1.547362 24.681502 ( 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 -0.012759 3.104534 21.407856 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.175740 4.703381 21.406498 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198925 2.949720 24.623944 ( 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 -0.007674 6.224937 21.406125 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198333 7.806675 21.447855 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.058829 7.715712 24.649194 ( 0.0000, 0.0000, 0.0000) 68 O 3.275403 6.341611 27.042511 ( 0.0000, 0.0000, 0.0000) 69 O 2.585416 3.584213 26.074648 ( 0.0000, 0.0000, 0.0000) 70 O 3.216144 0.043373 26.564871 ( 0.0000, 0.0000, 0.0000) 71 O 2.016425 1.397574 24.599764 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.266408 6.280824 25.422298 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.231782 4.587492 24.889991 ( 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 14:07:17 -1.94 +inf -532.426328 3 1 iter: 2 14:08:12 -2.50 -2.73 -536.313236 3 1 iter: 3 14:09:07 -2.85 -1.82 -532.433339 3 1 iter: 4 14:10:03 -3.56 -3.09 -532.429435 3 1 iter: 5 14:10:58 -3.88 -3.09 -532.419179 3 1 iter: 6 14:11:53 -4.19 -3.18 -532.409562 3 1 iter: 7 14:12:48 -4.75 -3.29 -532.416431 3 1 iter: 8 14:13:43 -4.63 -3.40 -532.414232 2 1 iter: 9 14:14:38 -4.78 -3.54 -532.408429 2 1 iter: 10 14:15:33 -5.04 -3.22 -532.412719 2 1 iter: 11 14:16:28 -5.05 -3.65 -532.418079 3 1 iter: 12 14:17:23 -5.22 -3.56 -532.413955 3 1 iter: 13 14:18:18 -5.62 -3.88 -532.413436 2 1 iter: 14 14:19:13 -6.14 -4.13 -532.413958 2 1 iter: 15 14:20:08 -6.30 -3.96 -532.412473 2 1 iter: 16 14:21:03 -6.55 -4.21 -532.412671 2 1 iter: 17 14:21:58 -6.59 -4.36 -532.412572 2 1 iter: 18 14:22:53 -6.62 -4.44 -532.412909 2 1 iter: 19 14:23:48 -7.04 -4.50 -532.412741 2 1 iter: 20 14:24:43 -7.31 -4.55 -532.412938 2 1 iter: 21 14:25:38 -7.24 -4.63 -532.412762 2 1 iter: 22 14:26:33 -7.74 -4.77 -532.413196 2 1 Converged after 22 iterations. Dipole moment: (-68.510158, -36.066469, -0.524743) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.751261 Potential: -592.566659 External: +0.000000 XC: -394.915078 Entropy (-ST): -1.643049 Local: +24.138806 -------------------------- Free energy: -533.234720 Extrapolated: -532.413196 Dipole-layer corrected work functions: 5.684596, 7.276620 eV Fermi level: -6.48061 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58657 0.49507 0 337 -6.53931 0.42845 0 338 -6.44260 0.27075 0 339 -6.43139 0.25291 1 336 -6.54503 0.43713 1 337 -6.50003 0.36560 1 338 -6.47362 0.32170 1 339 -6.41351 0.22552 No gap Forces in eV/Ang: 0 O -0.00363 0.00015 -0.30221 1 O -0.00388 -0.01298 0.53491 2 O -0.45645 -0.00348 -0.66350 3 O 0.46157 -0.00021 -0.66187 4 O -0.05064 0.04791 -0.15886 5 O -0.02767 0.07170 0.18806 6 O 0.00661 0.04196 -0.06602 7 O -0.01007 0.01054 -0.09449 8 O -0.02545 -0.02164 -0.00169 9 O 0.01780 0.16976 -0.00437 10 O 0.01719 0.04389 0.15020 11 O -0.01191 -0.03524 0.23086 12 O -0.05817 -0.15672 -0.03355 13 O 0.20691 0.05217 0.08309 14 O -0.00494 0.00016 -0.34729 15 O 0.00809 0.02464 0.48441 16 O -0.45433 -0.00584 -0.65517 17 O 0.45159 -0.00594 -0.65522 18 O 0.08179 0.07073 -0.09422 19 O -0.06520 -0.05298 0.26546 20 O -0.06733 -0.02679 0.02852 21 O 0.05825 -0.01288 -0.00769 22 O 0.09360 0.06199 -0.15806 23 O -0.05715 0.14023 0.12875 24 O 0.08526 0.01277 0.09071 25 O 0.08307 0.00230 0.05772 26 O -0.03389 -0.14375 0.03003 27 O -0.09670 0.13476 -0.08951 28 O -0.01031 0.01865 -0.33913 29 O -0.00487 0.00255 0.51397 30 O -0.45392 0.00773 -0.65448 31 O 0.45815 0.00577 -0.65466 32 O 0.00273 -0.16332 -0.01927 33 O -0.03039 0.05295 0.12154 34 O -0.01157 0.00392 -0.02935 35 O 0.00075 0.02235 -0.03157 36 O -0.10652 0.02625 -0.09453 37 O 0.01081 -0.22908 0.00796 38 O -0.00439 -0.02867 -0.06022 39 O 0.00607 -0.03438 0.08021 40 O -0.00511 -0.13406 -0.04249 41 O 0.21622 -0.31753 -0.15387 42 O 0.14283 0.31584 0.04061 43 O -0.00079 0.00307 1.44967 44 O 0.00124 -0.00904 1.41796 45 O 0.00212 -0.00297 1.40187 46 Ru -0.00321 0.00510 1.62239 47 Ru -0.00772 0.02460 -2.39301 48 Ru 0.01145 0.12724 0.08040 49 Ru 0.03307 0.04272 -0.37786 50 Ru 0.02834 -0.02785 0.10629 51 Ru 0.02575 -0.01497 -0.00587 52 Ru -0.34325 -0.13224 0.08563 53 Ru -0.20278 0.25827 -0.00162 54 Ru -0.00123 -0.00098 1.64945 55 Ru -0.00117 0.03768 -2.35017 56 Ru -0.03080 -0.18041 0.38600 57 Ru 0.03026 -0.00396 -0.38593 58 Ru 0.09689 0.02038 0.04208 59 Ru 0.01368 0.02166 0.13161 60 Ru 0.02847 -0.00203 -0.01566 61 Ru -0.00082 -0.00204 1.63835 62 Ru -0.00503 -0.06777 -2.39332 63 Ru 0.02585 0.07181 0.05980 64 Ru 0.03526 -0.06713 -0.41224 65 Ru 0.00152 -0.00275 0.17510 66 Ru -0.06664 -0.21294 0.04715 67 Ru 0.25042 -0.32554 0.23209 68 O 0.14074 0.08039 0.32725 69 O -0.31977 0.37758 -0.01483 70 O 0.01528 0.05971 0.06571 71 O -0.33179 0.33462 -0.10034 72 Ti 0.11155 -0.46195 -0.14227 73 Ti 0.06099 0.05805 -0.06026 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru OO OTi O O ORu ORu O O OOu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O OOu O ORu 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 3.201186 0.014911 20.152621 ( 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 0.008375 -0.038475 23.358935 ( 0.0000, 0.0000, 0.0000) 9 O 3.222273 -0.045557 22.772858 ( 0.0000, 0.0000, 0.0000) 10 O 1.232402 1.548030 21.408054 ( 0.0000, 0.0000, 0.0000) 11 O 5.147345 1.559241 21.402832 ( 0.0000, 0.0000, 0.0000) 12 O 0.036015 -0.035449 25.671706 ( 0.0000, 0.0000, 0.0000) 13 O 4.461883 1.519468 24.653043 ( 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 3.175894 3.091208 20.179867 ( 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 0.053244 3.091695 23.394720 ( 0.0000, 0.0000, 0.0000) 23 O 3.208177 3.151085 22.702026 ( 0.0000, 0.0000, 0.0000) 24 O 1.221793 4.663241 21.377045 ( 0.0000, 0.0000, 0.0000) 25 O 5.141300 4.669408 21.393674 ( 0.0000, 0.0000, 0.0000) 26 O -0.001031 3.048896 25.905236 ( 0.0000, 0.0000, 0.0000) 27 O 4.357308 4.704176 24.736490 ( 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 3.190615 6.252589 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 0.052350 6.224730 23.349091 ( 0.0000, 0.0000, 0.0000) 37 O 3.171632 6.250696 22.543578 ( 0.0000, 0.0000, 0.0000) 38 O 1.232757 7.785207 21.402662 ( 0.0000, 0.0000, 0.0000) 39 O 5.156631 7.780503 21.392514 ( 0.0000, 0.0000, 0.0000) 40 O 0.231319 6.092190 25.825025 ( 0.0000, 0.0000, 0.0000) 41 O 4.488007 7.681882 24.813746 ( 0.0000, 0.0000, 0.0000) 42 O 2.003845 7.660416 24.722467 ( 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 -0.006255 0.003200 21.407164 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.187733 1.511710 21.455023 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237298 -0.140876 24.877572 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.057473 1.543180 24.683940 ( 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 -0.012014 3.105075 21.409103 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.177595 4.704229 21.402919 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202894 2.950714 24.611380 ( 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 -0.007104 6.224424 21.407927 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198850 7.806431 21.446070 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.053787 7.711531 24.652840 ( 0.0000, 0.0000, 0.0000) 68 O 3.287953 6.345925 27.056519 ( 0.0000, 0.0000, 0.0000) 69 O 2.566302 3.604643 26.046060 ( 0.0000, 0.0000, 0.0000) 70 O 3.210649 0.043493 26.562191 ( 0.0000, 0.0000, 0.0000) 71 O 2.015807 1.398214 24.600410 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.259783 6.277465 25.438713 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.227978 4.580127 24.898669 ( 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 14:28:40 -2.00 +inf -533.017040 3 1 iter: 2 14:29:35 -1.53 -2.15 -593.370106 34 1 iter: 3 14:30:30 -1.93 -1.27 -535.791549 35 1 iter: 4 14:31:25 -2.23 -1.90 -532.560461 4 1 iter: 5 14:32:20 -2.84 -2.69 -532.494809 3 1 iter: 6 14:33:15 -3.31 -2.73 -532.447592 3 1 iter: 7 14:34:10 -3.51 -3.10 -532.422378 3 1 iter: 8 14:35:05 -4.30 -3.03 -532.450308 3 1 iter: 9 14:36:00 -4.38 -3.00 -532.434565 3 1 iter: 10 14:36:55 -4.38 -3.24 -532.426384 2 1 iter: 11 14:37:50 -4.76 -3.49 -532.424552 3 1 iter: 12 14:38:45 -5.01 -3.49 -532.423485 3 1 iter: 13 14:39:40 -5.16 -3.60 -532.430994 3 1 iter: 14 14:40:35 -5.00 -3.36 -532.419480 2 1 iter: 15 14:41:30 -5.53 -3.56 -532.422624 2 1 iter: 16 14:42:24 -5.77 -4.02 -532.422924 2 1 iter: 17 14:43:19 -5.99 -4.11 -532.421890 2 1 iter: 18 14:44:14 -6.19 -4.12 -532.422707 2 1 iter: 19 14:45:10 -6.65 -4.11 -532.422794 2 1 iter: 20 14:46:05 -6.78 -4.36 -532.421768 2 1 iter: 21 14:46:59 -6.94 -4.11 -532.422655 2 1 iter: 22 14:47:54 -6.83 -4.46 -532.422900 2 1 iter: 23 14:48:49 -6.99 -4.54 -532.422545 2 1 iter: 24 14:49:44 -7.26 -4.61 -532.422900 2 1 iter: 25 14:50:39 -7.27 -4.58 -532.422992 2 1 iter: 26 14:51:34 -7.32 -4.44 -532.422699 2 1 iter: 27 14:52:29 -7.42 -4.81 -532.422892 2 1 Converged after 27 iterations. Dipole moment: (-67.723683, -34.958904, -0.522391) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.512676 Potential: -592.368168 External: +0.000000 XC: -394.884935 Entropy (-ST): -1.646751 Local: +24.140911 -------------------------- Free energy: -533.246267 Extrapolated: -532.422892 Dipole-layer corrected work functions: 5.685257, 7.270146 eV Fermi level: -6.47770 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58547 0.49737 0 337 -6.53567 0.42733 0 338 -6.44031 0.27174 0 339 -6.42904 0.25379 1 336 -6.54130 0.43590 1 337 -6.49653 0.36462 1 338 -6.46974 0.32007 1 339 -6.41020 0.22492 Gap: 0.014 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00359 0.00155 -0.30096 1 O -0.00371 -0.01109 0.53154 2 O -0.45621 -0.00365 -0.66542 3 O 0.46132 -0.00034 -0.66355 4 O -0.05717 0.05004 -0.17497 5 O -0.02120 0.06643 0.17500 6 O 0.00670 0.04198 -0.06544 7 O -0.01036 0.00910 -0.09510 8 O -0.03379 0.00714 -0.00134 9 O 0.04231 0.19976 0.03306 10 O 0.03364 0.03775 0.15602 11 O -0.03522 -0.04794 0.26505 12 O -0.01395 -0.13946 -0.05118 13 O 0.15163 0.04105 0.12766 14 O -0.00469 0.00004 -0.34639 15 O 0.00972 0.02506 0.48181 16 O -0.45419 -0.00587 -0.65699 17 O 0.45116 -0.00594 -0.65669 18 O 0.09858 0.06532 -0.08533 19 O -0.06194 -0.04640 0.27329 20 O -0.06700 -0.02730 0.02922 21 O 0.05755 -0.01173 -0.00909 22 O 0.08804 0.08287 -0.19622 23 O -0.08371 0.18839 0.10710 24 O 0.09747 0.02092 0.09587 25 O 0.09205 -0.01268 0.06380 26 O -0.04063 -0.13484 0.02754 27 O -0.19076 0.10865 -0.09469 28 O -0.01041 0.01733 -0.33786 29 O -0.00465 0.00231 0.51280 30 O -0.45338 0.00802 -0.65630 31 O 0.45792 0.00588 -0.65641 32 O 0.00813 -0.17123 -0.02232 33 O -0.02657 0.05174 0.13712 34 O -0.00925 0.00274 -0.03134 35 O -0.00221 0.02257 -0.03436 36 O -0.10553 0.03141 -0.10007 37 O 0.01569 -0.26433 -0.00354 38 O 0.00319 -0.02732 -0.07093 39 O -0.01091 -0.02592 0.08072 40 O -0.02924 -0.14470 -0.03443 41 O 0.24813 -0.28650 -0.15000 42 O 0.15594 0.32185 0.02702 43 O -0.00061 0.00352 1.44785 44 O 0.00117 -0.00902 1.41584 45 O 0.00206 -0.00257 1.39935 46 Ru -0.00306 0.00587 1.62191 47 Ru -0.00813 0.02439 -2.39775 48 Ru 0.01203 0.12026 0.05652 49 Ru 0.03079 0.04703 -0.37636 50 Ru 0.02236 -0.02993 0.13390 51 Ru 0.03326 -0.01743 -0.00392 52 Ru -0.35321 -0.16914 0.09574 53 Ru -0.19214 0.26426 -0.00579 54 Ru -0.00101 -0.00145 1.64969 55 Ru -0.00096 0.03709 -2.35415 56 Ru -0.03755 -0.18326 0.37376 57 Ru 0.03047 -0.00384 -0.38153 58 Ru 0.10498 0.00969 0.03809 59 Ru 0.00196 0.01392 0.15573 60 Ru 0.04611 0.01456 -0.02266 61 Ru -0.00074 -0.00232 1.63780 62 Ru -0.00561 -0.06778 -2.39824 63 Ru 0.02489 0.07200 0.04163 64 Ru 0.03492 -0.07071 -0.41085 65 Ru 0.00605 -0.00030 0.18096 66 Ru -0.06835 -0.22655 0.05489 67 Ru 0.25988 -0.32190 0.22207 68 O 0.10439 0.10751 0.36468 69 O -0.25321 0.36969 0.01032 70 O 0.06695 0.07875 0.08647 71 O -0.32107 0.33900 -0.12176 72 Ti 0.08888 -0.52069 -0.17585 73 Ti 0.12226 0.07671 -0.07996 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru OO OTi O O ORu ORu O O OOu O ORu Ru O ORu O ORu O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O OOu O ORu 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 3.200861 0.012850 20.150037 ( 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 0.009092 -0.043086 23.359753 ( 0.0000, 0.0000, 0.0000) 9 O 3.219061 -0.047645 22.769380 ( 0.0000, 0.0000, 0.0000) 10 O 1.232848 1.548622 21.409410 ( 0.0000, 0.0000, 0.0000) 11 O 5.150580 1.558535 21.398921 ( 0.0000, 0.0000, 0.0000) 12 O 0.028252 -0.038031 25.675570 ( 0.0000, 0.0000, 0.0000) 13 O 4.463091 1.518129 24.644435 ( 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 3.174255 3.091704 20.178019 ( 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 0.056972 3.090140 23.398677 ( 0.0000, 0.0000, 0.0000) 23 O 3.220240 3.144298 22.694279 ( 0.0000, 0.0000, 0.0000) 24 O 1.224070 4.662576 21.378813 ( 0.0000, 0.0000, 0.0000) 25 O 5.143024 4.670064 21.393245 ( 0.0000, 0.0000, 0.0000) 26 O -0.011689 3.032986 25.914827 ( 0.0000, 0.0000, 0.0000) 27 O 4.368533 4.710222 24.744923 ( 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 3.190073 6.251521 20.162616 ( 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 0.050160 6.222408 23.351707 ( 0.0000, 0.0000, 0.0000) 37 O 3.173307 6.250583 22.542488 ( 0.0000, 0.0000, 0.0000) 38 O 1.233357 7.783894 21.402923 ( 0.0000, 0.0000, 0.0000) 39 O 5.157458 7.779325 21.393374 ( 0.0000, 0.0000, 0.0000) 40 O 0.238585 6.089232 25.827225 ( 0.0000, 0.0000, 0.0000) 41 O 4.480243 7.674098 24.816294 ( 0.0000, 0.0000, 0.0000) 42 O 2.000380 7.662095 24.735609 ( 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 -0.004487 0.001888 21.407169 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.189356 1.509098 21.450466 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.232747 -0.140701 24.874978 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.054746 1.539206 24.686079 ( 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 -0.010067 3.105903 21.410803 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.180355 4.704043 21.400508 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.206503 2.953315 24.598709 ( 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 -0.006225 6.223757 21.410973 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199008 7.804252 21.444116 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.048775 7.706148 24.658012 ( 0.0000, 0.0000, 0.0000) 68 O 3.301044 6.347813 27.071416 ( 0.0000, 0.0000, 0.0000) 69 O 2.548330 3.624768 26.016531 ( 0.0000, 0.0000, 0.0000) 70 O 3.204633 0.045274 26.559503 ( 0.0000, 0.0000, 0.0000) 71 O 2.012986 1.402209 24.600956 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.250720 6.268904 25.456549 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.221398 4.572351 24.908581 ( 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 14:54:35 -1.94 +inf -532.457000 3 1 iter: 2 14:55:30 -2.47 -2.72 -536.717433 2 1 iter: 3 14:56:25 -2.81 -1.80 -532.456693 3 1 iter: 4 14:57:20 -3.57 -3.07 -532.456772 3 1 iter: 5 14:58:15 -3.85 -3.13 -532.442054 3 1 iter: 6 14:59:10 -4.21 -3.29 -532.442915 3 1 iter: 7 15:00:05 -4.63 -3.21 -532.443165 3 1 iter: 8 15:01:00 -4.56 -3.35 -532.443546 3 1 iter: 9 15:01:55 -4.76 -3.52 -532.437213 2 1 iter: 10 15:02:50 -5.10 -3.31 -532.440644 3 1 iter: 11 15:03:45 -5.23 -3.66 -532.440796 2 1 iter: 12 15:04:40 -5.03 -3.83 -532.442217 2 1 iter: 13 15:05:35 -5.54 -4.00 -532.441506 2 1 iter: 14 15:06:30 -6.06 -3.97 -532.441139 2 1 iter: 15 15:07:25 -6.42 -4.18 -532.442481 2 1 iter: 16 15:08:20 -6.52 -3.96 -532.440326 2 1 iter: 17 15:09:15 -6.59 -4.12 -532.440806 2 1 iter: 18 15:10:10 -6.67 -4.38 -532.441267 2 1 iter: 19 15:11:05 -6.85 -4.48 -532.440904 2 1 iter: 20 15:12:00 -6.99 -4.39 -532.440921 2 1 iter: 21 15:12:55 -7.06 -4.53 -532.441636 2 1 iter: 22 15:13:50 -7.48 -4.37 -532.440993 2 1 Converged after 22 iterations. Dipole moment: (-66.795689, -34.057832, -0.518596) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.958407 Potential: -591.913025 External: +0.000000 XC: -394.791594 Entropy (-ST): -1.649975 Local: +24.130207 -------------------------- Free energy: -533.265981 Extrapolated: -532.440993 Dipole-layer corrected work functions: 5.685564, 7.258940 eV Fermi level: -6.47225 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58109 0.49872 0 337 -6.52978 0.42665 0 338 -6.43557 0.27287 0 339 -6.42392 0.25431 1 336 -6.53537 0.43517 1 337 -6.49084 0.36423 1 338 -6.46332 0.31847 1 339 -6.40425 0.22417 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00347 0.00199 -0.30283 1 O -0.00328 -0.01045 0.52534 2 O -0.45676 -0.00426 -0.66509 3 O 0.46182 -0.00098 -0.66300 4 O -0.05814 0.04449 -0.17304 5 O -0.01483 0.06196 0.17487 6 O 0.00684 0.04129 -0.06593 7 O -0.01064 0.00814 -0.09697 8 O -0.04103 0.01266 0.00271 9 O 0.06209 0.19476 0.05595 10 O 0.03956 0.01757 0.13737 11 O -0.03967 -0.06025 0.27908 12 O 0.01476 -0.16780 -0.07181 13 O 0.09147 0.00148 0.14571 14 O -0.00419 0.00037 -0.34806 15 O 0.01135 0.02596 0.47645 16 O -0.45494 -0.00501 -0.65644 17 O 0.45162 -0.00499 -0.65580 18 O 0.11806 0.05623 -0.07535 19 O -0.05640 -0.04077 0.28560 20 O -0.06578 -0.02730 0.02706 21 O 0.05633 -0.01070 -0.01290 22 O 0.07059 0.11218 -0.19337 23 O -0.14095 0.28352 0.08541 24 O 0.10665 0.02528 0.10012 25 O 0.09114 -0.02819 0.06364 26 O -0.06168 0.00208 0.01751 27 O -0.21829 0.05819 -0.12270 28 O -0.01044 0.01651 -0.33972 29 O -0.00430 0.00292 0.51037 30 O -0.45372 0.00786 -0.65561 31 O 0.45850 0.00557 -0.65560 32 O 0.01802 -0.16304 -0.01842 33 O -0.02199 0.04962 0.16016 34 O -0.00749 0.00035 -0.03431 35 O -0.00447 0.02086 -0.03806 36 O -0.09209 0.03541 -0.08944 37 O 0.01464 -0.27706 -0.01651 38 O 0.00944 -0.02448 -0.07379 39 O -0.01789 -0.01736 0.07271 40 O 0.01085 -0.17978 -0.00086 41 O 0.25407 -0.23859 -0.12421 42 O 0.12692 0.26263 -0.00866 43 O -0.00044 0.00222 1.44724 44 O 0.00119 -0.00771 1.41569 45 O 0.00203 -0.00151 1.39837 46 Ru -0.00284 0.00481 1.62156 47 Ru -0.00860 0.02298 -2.39945 48 Ru 0.01205 0.11155 0.02953 49 Ru 0.02714 0.04912 -0.37234 50 Ru 0.01171 -0.02590 0.15436 51 Ru 0.04039 -0.01944 0.01091 52 Ru -0.32706 -0.20119 0.12880 53 Ru -0.15767 0.25981 -0.01410 54 Ru -0.00075 -0.00104 1.64968 55 Ru -0.00072 0.03802 -2.35649 56 Ru -0.04474 -0.18171 0.35834 57 Ru 0.02941 -0.00087 -0.37488 58 Ru 0.10531 -0.01074 0.02776 59 Ru -0.00538 0.00032 0.15887 60 Ru 0.09262 -0.02311 -0.03761 61 Ru -0.00061 -0.00168 1.63747 62 Ru -0.00619 -0.06815 -2.40262 63 Ru 0.02329 0.06953 0.02421 64 Ru 0.03433 -0.07483 -0.40728 65 Ru 0.00719 0.00760 0.16969 66 Ru -0.06069 -0.21032 0.07118 67 Ru 0.25390 -0.26495 0.18460 68 O 0.12151 0.10988 0.44803 69 O -0.30744 0.45267 0.07851 70 O 0.11164 0.09454 0.07547 71 O -0.26414 0.28957 -0.14627 72 Ti 0.05891 -0.51066 -0.25864 73 Ti 0.12820 0.06463 -0.07044 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru OO OTi O O ORu ORu O O OOu ORu Ru O O ORu O ORu O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu 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 3.200503 0.011031 20.147734 ( 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 0.009744 -0.047307 23.360510 ( 0.0000, 0.0000, 0.0000) 9 O 3.216602 -0.049276 22.766516 ( 0.0000, 0.0000, 0.0000) 10 O 1.233400 1.548990 21.410697 ( 0.0000, 0.0000, 0.0000) 11 O 5.153486 1.557829 21.396067 ( 0.0000, 0.0000, 0.0000) 12 O 0.021679 -0.040959 25.678759 ( 0.0000, 0.0000, 0.0000) 13 O 4.463793 1.516206 24.637111 ( 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 3.173050 3.091961 20.176451 ( 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 0.060574 3.089573 23.402198 ( 0.0000, 0.0000, 0.0000) 23 O 3.229684 3.139870 22.687300 ( 0.0000, 0.0000, 0.0000) 24 O 1.226281 4.662049 21.380188 ( 0.0000, 0.0000, 0.0000) 25 O 5.144732 4.670390 21.392986 ( 0.0000, 0.0000, 0.0000) 26 O -0.021573 3.020019 25.922825 ( 0.0000, 0.0000, 0.0000) 27 O 4.377514 4.715412 24.752218 ( 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 3.189678 6.250519 20.161698 ( 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 0.048546 6.219843 23.354004 ( 0.0000, 0.0000, 0.0000) 37 O 3.174654 6.249971 22.541581 ( 0.0000, 0.0000, 0.0000) 38 O 1.233994 7.782641 21.403015 ( 0.0000, 0.0000, 0.0000) 39 O 5.158040 7.778239 21.394338 ( 0.0000, 0.0000, 0.0000) 40 O 0.246660 6.085097 25.828838 ( 0.0000, 0.0000, 0.0000) 41 O 4.473998 7.666939 24.818841 ( 0.0000, 0.0000, 0.0000) 42 O 1.997314 7.662767 24.747269 ( 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 -0.002967 0.000690 21.407604 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.190971 1.506672 21.446418 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.228957 -0.141654 24.872927 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.052724 1.535575 24.688065 ( 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 -0.008110 3.106469 21.412226 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.182754 4.703825 21.398411 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.209909 2.954759 24.586250 ( 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 -0.005380 6.223200 21.413551 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199145 7.802059 21.442497 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.044665 7.701213 24.662320 ( 0.0000, 0.0000, 0.0000) 68 O 3.312796 6.349486 27.086321 ( 0.0000, 0.0000, 0.0000) 69 O 2.529070 3.645084 25.987960 ( 0.0000, 0.0000, 0.0000) 70 O 3.200065 0.046905 26.556810 ( 0.0000, 0.0000, 0.0000) 71 O 2.011144 1.405045 24.600885 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.242173 6.261246 25.473218 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.216231 4.564986 24.916667 ( 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 15:15:55 -2.01 +inf -532.454650 3 1 iter: 2 15:16:51 -2.91 -3.16 -532.471754 3 1 iter: 3 15:17:46 -3.51 -3.03 -532.471169 3 1 iter: 4 15:18:41 -3.87 -3.09 -532.460463 3 1 iter: 5 15:19:36 -4.19 -2.90 -532.464016 3 1 iter: 6 15:20:31 -4.31 -3.33 -532.456572 2 1 iter: 7 15:21:26 -4.46 -3.50 -532.455069 2 1 iter: 8 15:22:21 -4.86 -3.46 -532.456877 3 1 iter: 9 15:23:16 -5.08 -3.52 -532.456753 3 1 iter: 10 15:24:11 -5.08 -3.45 -532.453550 3 1 iter: 11 15:25:06 -5.12 -3.24 -532.458647 3 1 iter: 12 15:26:01 -5.48 -3.87 -532.456633 2 1 iter: 13 15:26:56 -5.84 -4.07 -532.456299 2 1 iter: 14 15:27:51 -6.02 -3.99 -532.457575 2 1 iter: 15 15:28:46 -6.34 -4.19 -532.457152 2 1 iter: 16 15:29:41 -6.58 -4.13 -532.456636 2 1 iter: 17 15:30:36 -6.71 -4.10 -532.457835 2 1 iter: 18 15:31:31 -6.82 -4.30 -532.457731 2 1 iter: 19 15:32:26 -6.77 -4.31 -532.457449 2 1 iter: 20 15:33:21 -6.66 -4.61 -532.458030 2 1 iter: 21 15:34:16 -6.98 -4.34 -532.457527 2 1 iter: 22 15:35:11 -7.17 -4.35 -532.457412 2 1 iter: 23 15:36:06 -7.38 -4.56 -532.457664 2 1 iter: 24 15:37:01 -7.29 -4.61 -532.457574 2 1 iter: 25 15:37:56 -7.64 -4.64 -532.457317 2 1 Converged after 25 iterations. Dipole moment: (-65.942014, -33.147327, -0.517027) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.242432 Potential: -591.327106 External: +0.000000 XC: -394.671012 Entropy (-ST): -1.652962 Local: +24.124849 -------------------------- Free energy: -533.283798 Extrapolated: -532.457317 Dipole-layer corrected work functions: 5.685507, 7.254123 eV Fermi level: -6.46982 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57965 0.49997 0 337 -6.52713 0.42633 0 338 -6.43363 0.27368 0 339 -6.42206 0.25522 1 336 -6.53262 0.43469 1 337 -6.48833 0.36410 1 338 -6.45997 0.31693 1 339 -6.40096 0.22290 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00326 0.00320 -0.30280 1 O -0.00280 -0.00787 0.52136 2 O -0.45672 -0.00395 -0.66522 3 O 0.46171 -0.00073 -0.66295 4 O -0.05634 0.04425 -0.16814 5 O -0.00949 0.05791 0.17657 6 O 0.00694 0.04115 -0.06616 7 O -0.01087 0.00786 -0.09811 8 O -0.04793 0.01380 0.01019 9 O 0.08131 0.18858 0.07286 10 O 0.04473 0.00276 0.12131 11 O -0.05455 -0.07063 0.29337 12 O 0.02635 -0.19285 -0.09159 13 O 0.06650 -0.02173 0.14036 14 O -0.00373 0.00023 -0.34907 15 O 0.01264 0.02623 0.47228 16 O -0.45513 -0.00554 -0.65653 17 O 0.45153 -0.00540 -0.65559 18 O 0.13306 0.04594 -0.07360 19 O -0.05060 -0.03673 0.29478 20 O -0.06433 -0.02798 0.02520 21 O 0.05514 -0.01071 -0.01574 22 O 0.05448 0.12600 -0.18408 23 O -0.16377 0.30331 0.07057 24 O 0.11682 0.02628 0.10725 25 O 0.09333 -0.04070 0.06329 26 O -0.02109 0.05204 0.04828 27 O -0.26339 -0.01430 -0.15704 28 O -0.01042 0.01530 -0.33919 29 O -0.00408 0.00207 0.50937 30 O -0.45352 0.00817 -0.65580 31 O 0.45847 0.00575 -0.65571 32 O 0.02605 -0.15656 -0.01777 33 O -0.01788 0.04785 0.17692 34 O -0.00573 -0.00164 -0.03610 35 O -0.00656 0.01958 -0.04032 36 O -0.07464 0.04862 -0.09322 37 O 0.01102 -0.28443 -0.02763 38 O 0.01332 -0.02226 -0.07440 39 O -0.01921 -0.01146 0.06661 40 O 0.02454 -0.19979 0.02766 41 O 0.21409 -0.24289 -0.09755 42 O 0.12912 0.28188 -0.04898 43 O -0.00025 0.00351 1.44797 44 O 0.00114 -0.00734 1.41625 45 O 0.00199 -0.00233 1.39914 46 Ru -0.00265 0.00637 1.62187 47 Ru -0.00906 0.02320 -2.40029 48 Ru 0.01104 0.10592 0.00763 49 Ru 0.02389 0.05124 -0.36822 50 Ru 0.00356 -0.02256 0.16532 51 Ru 0.04350 -0.01675 0.02541 52 Ru -0.30298 -0.22246 0.14709 53 Ru -0.12898 0.26003 -0.01385 54 Ru -0.00050 -0.00155 1.65070 55 Ru -0.00036 0.03631 -2.35663 56 Ru -0.05079 -0.18165 0.34649 57 Ru 0.02808 -0.00020 -0.36893 58 Ru 0.10470 -0.02373 0.02254 59 Ru -0.01010 -0.00464 0.15964 60 Ru 0.09477 -0.00895 0.01680 61 Ru -0.00048 -0.00278 1.63759 62 Ru -0.00667 -0.06739 -2.40233 63 Ru 0.02197 0.06682 0.00976 64 Ru 0.03394 -0.07663 -0.40249 65 Ru 0.00852 0.00977 0.16773 66 Ru -0.05452 -0.19236 0.08610 67 Ru 0.24544 -0.23175 0.15762 68 O 0.12659 0.10365 0.44171 69 O -0.34926 0.52127 0.10130 70 O 0.13146 0.11604 0.08313 71 O -0.23525 0.25391 -0.16336 72 Ti 0.03164 -0.52317 -0.36014 73 Ti 0.12587 0.06419 -0.04227 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru OO OTi O O ORu ORu O OOu ORu ORu O O ORu O ORu O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200066 0.009292 20.145501 ( 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 0.010382 -0.051555 23.361427 ( 0.0000, 0.0000, 0.0000) 9 O 3.214361 -0.050315 22.763711 ( 0.0000, 0.0000, 0.0000) 10 O 1.234201 1.549345 21.412292 ( 0.0000, 0.0000, 0.0000) 11 O 5.156295 1.557071 21.394317 ( 0.0000, 0.0000, 0.0000) 12 O 0.014942 -0.044295 25.681708 ( 0.0000, 0.0000, 0.0000) 13 O 4.464468 1.513944 24.629678 ( 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 3.172283 3.092162 20.174779 ( 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 0.064472 3.089955 23.405659 ( 0.0000, 0.0000, 0.0000) 23 O 3.238093 3.136395 22.680966 ( 0.0000, 0.0000, 0.0000) 24 O 1.228956 4.661597 21.381796 ( 0.0000, 0.0000, 0.0000) 25 O 5.146844 4.670466 21.393169 ( 0.0000, 0.0000, 0.0000) 26 O -0.030699 3.007803 25.930908 ( 0.0000, 0.0000, 0.0000) 27 O 4.385099 4.719771 24.759141 ( 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 3.189430 6.249053 20.160900 ( 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 0.047149 6.217035 23.356368 ( 0.0000, 0.0000, 0.0000) 37 O 3.175841 6.248470 22.541142 ( 0.0000, 0.0000, 0.0000) 38 O 1.234731 7.781237 21.402996 ( 0.0000, 0.0000, 0.0000) 39 O 5.158524 7.777021 21.395779 ( 0.0000, 0.0000, 0.0000) 40 O 0.255290 6.079882 25.830542 ( 0.0000, 0.0000, 0.0000) 41 O 4.467716 7.659083 24.821454 ( 0.0000, 0.0000, 0.0000) 42 O 1.994522 7.664326 24.758964 ( 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 -0.001451 -0.000532 21.408600 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192767 1.504504 21.442578 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.224998 -0.143217 24.871101 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.050552 1.532428 24.690027 ( 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 -0.005743 3.106977 21.413681 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.185285 4.703282 21.396893 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.212980 2.956148 24.575224 ( 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 -0.004413 6.222630 21.416398 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199196 7.799334 21.441147 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.040933 7.696165 24.666749 ( 0.0000, 0.0000, 0.0000) 68 O 3.324015 6.349748 27.100624 ( 0.0000, 0.0000, 0.0000) 69 O 2.509278 3.665849 25.960083 ( 0.0000, 0.0000, 0.0000) 70 O 3.195854 0.049287 26.554135 ( 0.0000, 0.0000, 0.0000) 71 O 2.009144 1.408225 24.600472 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.233246 6.252861 25.488441 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.211657 4.557739 24.924529 ( 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 15:40:02 -2.04 +inf -532.470516 3 1 iter: 2 15:40:57 -2.78 -2.98 -533.437117 4 1 iter: 3 15:41:52 -3.26 -2.14 -532.498294 3 1 iter: 4 15:42:47 -3.76 -2.90 -532.486743 3 1 iter: 5 15:43:42 -4.30 -3.19 -532.484710 3 1 iter: 6 15:44:37 -4.28 -3.23 -532.472308 2 1 iter: 7 15:45:32 -4.70 -3.31 -532.475466 3 1 iter: 8 15:46:27 -4.70 -3.57 -532.475445 3 1 iter: 9 15:47:22 -4.93 -3.68 -532.472142 2 1 iter: 10 15:48:17 -5.15 -3.32 -532.473961 3 1 iter: 11 15:49:12 -5.24 -3.56 -532.478507 3 1 iter: 12 15:50:07 -5.40 -3.74 -532.476091 3 1 iter: 13 15:51:02 -5.74 -4.05 -532.474650 2 1 iter: 14 15:51:57 -6.01 -3.95 -532.476081 2 1 iter: 15 15:52:52 -6.39 -4.12 -532.475176 2 1 iter: 16 15:53:47 -6.51 -4.23 -532.475301 2 1 iter: 17 15:54:42 -6.67 -4.34 -532.475750 2 1 iter: 18 15:55:37 -6.99 -4.42 -532.475448 2 1 iter: 19 15:56:33 -6.93 -4.49 -532.474921 2 1 iter: 20 15:57:28 -6.89 -4.33 -532.475945 2 1 iter: 21 15:58:23 -7.21 -4.39 -532.475785 1 1 iter: 22 15:59:18 -7.46 -4.55 -532.475588 2 1 Converged after 22 iterations. Dipole moment: (-65.112866, -32.265139, -0.516167) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +429.312724 Potential: -590.577975 External: +0.000000 XC: -394.506648 Entropy (-ST): -1.656038 Local: +24.124330 -------------------------- Free energy: -533.303607 Extrapolated: -532.475588 Dipole-layer corrected work functions: 5.685000, 7.251008 eV Fermi level: -6.46800 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57871 0.50105 0 337 -6.52537 0.42640 0 338 -6.43231 0.27446 0 339 -6.42087 0.25621 1 336 -6.53070 0.43453 1 337 -6.48671 0.36443 1 338 -6.45721 0.31536 1 339 -6.39817 0.22146 Gap: 0.018 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00305 0.00373 -0.30220 1 O -0.00214 -0.00664 0.51773 2 O -0.45655 -0.00416 -0.66484 3 O 0.46145 -0.00103 -0.66241 4 O -0.05190 0.03734 -0.15761 5 O -0.00503 0.05467 0.18358 6 O 0.00715 0.04047 -0.06609 7 O -0.01113 0.00756 -0.09886 8 O -0.05833 0.00752 0.02287 9 O 0.09976 0.17841 0.09025 10 O 0.05012 -0.01263 0.10507 11 O -0.07363 -0.07405 0.31103 12 O 0.05244 -0.20116 -0.12116 13 O 0.04032 -0.01821 0.13609 14 O -0.00331 0.00040 -0.34891 15 O 0.01376 0.02693 0.46820 16 O -0.45518 -0.00530 -0.65606 17 O 0.45129 -0.00504 -0.65487 18 O 0.14665 0.03433 -0.07108 19 O -0.04424 -0.03398 0.30666 20 O -0.06284 -0.02819 0.02357 21 O 0.05408 -0.01056 -0.01800 22 O 0.03261 0.12313 -0.17736 23 O -0.22475 0.32492 0.09219 24 O 0.12410 0.02541 0.11370 25 O 0.09596 -0.05145 0.06222 26 O -0.01473 0.00512 0.04350 27 O -0.29655 -0.06518 -0.18401 28 O -0.01030 0.01441 -0.33820 29 O -0.00392 0.00210 0.50811 30 O -0.45317 0.00823 -0.65532 31 O 0.45823 0.00570 -0.65516 32 O 0.03536 -0.14650 -0.01621 33 O -0.01417 0.04592 0.19691 34 O -0.00425 -0.00395 -0.03740 35 O -0.00827 0.01765 -0.04198 36 O -0.05337 0.06985 -0.10050 37 O 0.00495 -0.28334 -0.03532 38 O 0.01478 -0.01947 -0.07147 39 O -0.01752 -0.00852 0.06047 40 O 0.01931 -0.20539 0.07662 41 O 0.17438 -0.22356 -0.07775 42 O 0.11856 0.26057 -0.12722 43 O -0.00004 0.00322 1.44939 44 O 0.00112 -0.00637 1.41819 45 O 0.00193 -0.00210 1.40068 46 Ru -0.00246 0.00634 1.62263 47 Ru -0.00957 0.02242 -2.39749 48 Ru 0.00972 0.09970 -0.01226 49 Ru 0.02042 0.05147 -0.36205 50 Ru -0.00415 -0.02117 0.17028 51 Ru 0.04378 -0.01448 0.04139 52 Ru -0.26759 -0.22436 0.15905 53 Ru -0.09513 0.24898 -0.01395 54 Ru -0.00025 -0.00157 1.65199 55 Ru 0.00009 0.03599 -2.35380 56 Ru -0.05583 -0.18072 0.33476 57 Ru 0.02611 0.00215 -0.36110 58 Ru 0.09971 -0.03580 0.02018 59 Ru -0.01215 -0.01151 0.15689 60 Ru 0.09478 0.01237 0.07039 61 Ru -0.00032 -0.00278 1.63831 62 Ru -0.00709 -0.06702 -2.40053 63 Ru 0.02089 0.06387 -0.00176 64 Ru 0.03347 -0.07824 -0.39588 65 Ru 0.01083 0.01017 0.16056 66 Ru -0.04527 -0.16555 0.09966 67 Ru 0.22737 -0.19851 0.13409 68 O 0.10640 0.12572 0.38543 69 O -0.37713 0.56666 0.05474 70 O 0.14754 0.14152 0.09568 71 O -0.21171 0.21931 -0.17292 72 Ti -0.03917 -0.56420 -0.35495 73 Ti 0.12713 0.04091 -0.00048 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru OO OTi O O O ORu O RuOOu ORu ORu O O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199649 0.007575 20.143301 ( 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 0.010967 -0.055717 23.362340 ( 0.0000, 0.0000, 0.0000) 9 O 3.212282 -0.051415 22.761045 ( 0.0000, 0.0000, 0.0000) 10 O 1.234987 1.549626 21.413767 ( 0.0000, 0.0000, 0.0000) 11 O 5.158983 1.556295 21.392582 ( 0.0000, 0.0000, 0.0000) 12 O 0.008510 -0.047623 25.684506 ( 0.0000, 0.0000, 0.0000) 13 O 4.465074 1.511742 24.622496 ( 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 3.171541 3.092313 20.173157 ( 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 0.068181 3.090203 23.409038 ( 0.0000, 0.0000, 0.0000) 23 O 3.246171 3.133010 22.674653 ( 0.0000, 0.0000, 0.0000) 24 O 1.231530 4.661144 21.383337 ( 0.0000, 0.0000, 0.0000) 25 O 5.148888 4.670511 21.393288 ( 0.0000, 0.0000, 0.0000) 26 O -0.039737 2.995629 25.938807 ( 0.0000, 0.0000, 0.0000) 27 O 4.392601 4.723962 24.765802 ( 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 3.189197 6.247716 20.160081 ( 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 0.045823 6.214389 23.358584 ( 0.0000, 0.0000, 0.0000) 37 O 3.177001 6.247073 22.540561 ( 0.0000, 0.0000, 0.0000) 38 O 1.235446 7.779891 21.402976 ( 0.0000, 0.0000, 0.0000) 39 O 5.159012 7.775864 21.397113 ( 0.0000, 0.0000, 0.0000) 40 O 0.263758 6.074777 25.832275 ( 0.0000, 0.0000, 0.0000) 41 O 4.461448 7.651366 24.824072 ( 0.0000, 0.0000, 0.0000) 42 O 1.991814 7.665686 24.770135 ( 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 0.000014 -0.001720 21.409534 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194514 1.502315 21.438828 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.221254 -0.144789 24.869362 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.048566 1.529272 24.691983 ( 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 -0.003479 3.107421 21.415087 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.187726 4.702809 21.395275 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.216028 2.957569 24.564210 ( 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 -0.003481 6.222075 21.419123 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199281 7.796810 21.439833 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.037223 7.691238 24.670967 ( 0.0000, 0.0000, 0.0000) 68 O 3.335042 6.350344 27.114742 ( 0.0000, 0.0000, 0.0000) 69 O 2.489426 3.686496 25.932162 ( 0.0000, 0.0000, 0.0000) 70 O 3.191835 0.051562 26.551586 ( 0.0000, 0.0000, 0.0000) 71 O 2.007305 1.411178 24.599996 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.224294 6.244507 25.503648 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.207095 4.550531 24.932345 ( 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 16:01:23 -2.04 +inf -532.645322 3 1 iter: 2 16:02:19 -2.04 -2.42 -552.122467 3 1 iter: 3 16:03:14 -2.27 -1.49 -532.597244 3 1 iter: 4 16:04:09 -3.09 -2.65 -532.531816 3 1 iter: 5 16:05:04 -3.51 -2.95 -532.512183 3 1 iter: 6 16:05:59 -3.91 -3.04 -532.499236 3 1 iter: 7 16:06:54 -4.35 -3.35 -532.494816 3 1 iter: 8 16:07:49 -4.55 -3.44 -532.511448 3 1 iter: 9 16:08:44 -4.53 -3.10 -532.490204 3 1 iter: 10 16:09:39 -5.04 -3.39 -532.491925 2 1 iter: 11 16:10:34 -5.18 -3.60 -532.490741 3 1 iter: 12 16:11:29 -5.06 -3.64 -532.492964 3 1 iter: 13 16:12:24 -5.45 -3.97 -532.492034 2 1 iter: 14 16:13:19 -5.99 -4.12 -532.492440 2 1 iter: 15 16:14:14 -6.30 -4.18 -532.492607 2 1 iter: 16 16:15:09 -6.34 -4.30 -532.493034 2 1 iter: 17 16:16:04 -6.62 -4.39 -532.491465 2 1 iter: 18 16:16:59 -6.61 -3.91 -532.493398 2 1 iter: 19 16:17:54 -6.73 -4.30 -532.493417 2 1 iter: 20 16:18:49 -6.88 -4.34 -532.493091 2 1 iter: 21 16:19:44 -7.46 -4.51 -532.493282 2 1 Converged after 21 iterations. Dipole moment: (-64.269522, -31.378433, -0.515733) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.280497 Potential: -589.746181 External: +0.000000 XC: -394.328657 Entropy (-ST): -1.658818 Local: +24.130468 -------------------------- Free energy: -533.322691 Extrapolated: -532.493282 Dipole-layer corrected work functions: 5.684863, 7.249553 eV Fermi level: -6.46721 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57858 0.50188 0 337 -6.52454 0.42635 0 338 -6.43203 0.27531 0 339 -6.42094 0.25756 1 336 -6.52968 0.43420 1 337 -6.48622 0.36493 1 338 -6.45547 0.31380 1 339 -6.39630 0.21987 Gap: 0.019 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00287 0.00427 -0.30220 1 O -0.00150 -0.00530 0.51391 2 O -0.45590 -0.00435 -0.66594 3 O 0.46072 -0.00130 -0.66338 4 O -0.04761 0.02782 -0.14882 5 O -0.00069 0.05138 0.19052 6 O 0.00774 0.03981 -0.06588 7 O -0.01185 0.00732 -0.09937 8 O -0.07163 0.00282 0.03965 9 O 0.11933 0.17033 0.11326 10 O 0.05806 -0.02775 0.09241 11 O -0.09887 -0.07533 0.32720 12 O 0.07392 -0.20289 -0.15646 13 O 0.00660 -0.01054 0.14925 14 O -0.00291 0.00041 -0.34926 15 O 0.01484 0.02749 0.46378 16 O -0.45475 -0.00516 -0.65707 17 O 0.45058 -0.00478 -0.65565 18 O 0.16004 0.02140 -0.06713 19 O -0.03796 -0.03128 0.31848 20 O -0.06096 -0.02840 0.02221 21 O 0.05254 -0.01041 -0.01997 22 O 0.01281 0.10633 -0.17704 23 O -0.23770 0.33249 0.08020 24 O 0.12044 0.02591 0.11704 25 O 0.09621 -0.06207 0.06227 26 O 0.02002 0.02944 0.00688 27 O -0.32723 -0.10772 -0.20028 28 O -0.01017 0.01366 -0.33776 29 O -0.00380 0.00209 0.50634 30 O -0.45234 0.00836 -0.65635 31 O 0.45752 0.00573 -0.65613 32 O 0.04469 -0.13717 -0.01531 33 O -0.01059 0.04407 0.21696 34 O -0.00237 -0.00617 -0.03848 35 O -0.01034 0.01581 -0.04351 36 O -0.03521 0.09385 -0.11003 37 O -0.00153 -0.28132 -0.04080 38 O 0.01533 -0.01682 -0.06909 39 O -0.01796 -0.00508 0.05279 40 O 0.03175 -0.17423 0.11521 41 O 0.15494 -0.17129 -0.09735 42 O 0.10301 0.21973 -0.17657 43 O 0.00018 0.00316 1.45039 44 O 0.00108 -0.00564 1.41965 45 O 0.00186 -0.00184 1.40181 46 Ru -0.00227 0.00644 1.62088 47 Ru -0.01009 0.02167 -2.39704 48 Ru 0.00842 0.09351 -0.03279 49 Ru 0.01717 0.05172 -0.35632 50 Ru -0.01071 -0.02081 0.17664 51 Ru 0.04277 -0.01167 0.05574 52 Ru -0.23531 -0.22959 0.17542 53 Ru -0.06473 0.23730 -0.01027 54 Ru 0.00000 -0.00174 1.65072 55 Ru 0.00056 0.03556 -2.35307 56 Ru -0.06061 -0.18026 0.32277 57 Ru 0.02430 0.00425 -0.35347 58 Ru 0.09488 -0.04742 0.02026 59 Ru -0.01301 -0.01905 0.15628 60 Ru 0.09340 0.04235 0.13223 61 Ru -0.00016 -0.00277 1.63640 62 Ru -0.00750 -0.06659 -2.40096 63 Ru 0.01993 0.06151 -0.01377 64 Ru 0.03299 -0.07956 -0.38945 65 Ru 0.01410 0.01034 0.15731 66 Ru -0.03716 -0.14215 0.11378 67 Ru 0.20651 -0.17340 0.11854 68 O 0.14592 0.13761 0.33672 69 O -0.35297 0.62258 0.05129 70 O 0.16430 0.16585 0.10705 71 O -0.19361 0.19360 -0.18123 72 Ti -0.10392 -0.61876 -0.26604 73 Ti 0.13297 0.00208 0.04563 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru OO OTi O O O ORu O RuOOu ORu Ru O O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199221 0.005806 20.141008 ( 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 0.011443 -0.059841 23.363340 ( 0.0000, 0.0000, 0.0000) 9 O 3.210354 -0.052498 22.758518 ( 0.0000, 0.0000, 0.0000) 10 O 1.235853 1.549818 21.415215 ( 0.0000, 0.0000, 0.0000) 11 O 5.161523 1.555459 21.390931 ( 0.0000, 0.0000, 0.0000) 12 O 0.002142 -0.050995 25.687127 ( 0.0000, 0.0000, 0.0000) 13 O 4.465554 1.509618 24.615551 ( 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 3.170890 3.092424 20.171515 ( 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 0.071775 3.090193 23.412289 ( 0.0000, 0.0000, 0.0000) 23 O 3.254390 3.129592 22.667970 ( 0.0000, 0.0000, 0.0000) 24 O 1.234026 4.660704 21.384937 ( 0.0000, 0.0000, 0.0000) 25 O 5.150974 4.670493 21.393426 ( 0.0000, 0.0000, 0.0000) 26 O -0.048687 2.983785 25.946523 ( 0.0000, 0.0000, 0.0000) 27 O 4.400301 4.728070 24.772370 ( 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 3.189000 6.246395 20.159219 ( 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 0.044453 6.211984 23.360689 ( 0.0000, 0.0000, 0.0000) 37 O 3.178186 6.245632 22.539811 ( 0.0000, 0.0000, 0.0000) 38 O 1.236159 7.778558 21.402930 ( 0.0000, 0.0000, 0.0000) 39 O 5.159502 7.774747 21.398402 ( 0.0000, 0.0000, 0.0000) 40 O 0.272294 6.069967 25.834158 ( 0.0000, 0.0000, 0.0000) 41 O 4.455098 7.643792 24.826331 ( 0.0000, 0.0000, 0.0000) 42 O 1.989073 7.666869 24.781287 ( 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 0.001493 -0.002914 21.410497 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196281 1.500077 21.435089 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.217449 -0.146396 24.867811 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.046566 1.526186 24.694012 ( 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 -0.001197 3.107789 21.416527 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.190194 4.702336 21.393607 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.219167 2.959278 24.553397 ( 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 -0.002535 6.221526 21.421926 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199383 7.794328 21.438574 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.033395 7.686218 24.675242 ( 0.0000, 0.0000, 0.0000) 68 O 3.346600 6.351042 27.129010 ( 0.0000, 0.0000, 0.0000) 69 O 2.469767 3.707339 25.904250 ( 0.0000, 0.0000, 0.0000) 70 O 3.187946 0.053942 26.549169 ( 0.0000, 0.0000, 0.0000) 71 O 2.005404 1.414353 24.599420 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.215001 6.235515 25.519625 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.202213 4.543080 24.940546 ( 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 16:21:50 -2.01 +inf -533.369950 3 1 iter: 2 16:22:45 -1.39 -2.08 -616.492970 34 1 iter: 3 16:23:40 -1.86 -1.20 -540.966066 37 1 iter: 4 16:24:35 -1.87 -1.68 -532.606764 4 1 iter: 5 16:25:30 -2.72 -2.70 -532.612611 3 1 iter: 6 16:26:25 -3.18 -2.66 -532.553192 3 1 iter: 7 16:27:20 -3.25 -2.99 -532.540914 3 1 iter: 8 16:28:15 -3.95 -2.71 -532.526080 3 1 iter: 9 16:29:10 -4.07 -3.20 -532.531737 3 1 iter: 10 16:30:05 -4.12 -3.09 -532.512419 2 1 iter: 11 16:31:00 -4.43 -3.53 -532.517939 2 1 iter: 12 16:31:54 -4.72 -3.34 -532.516397 3 1 iter: 13 16:32:49 -4.85 -3.50 -532.511502 3 1 iter: 14 16:33:44 -5.01 -3.69 -532.510689 2 1 iter: 15 16:34:40 -5.20 -3.83 -532.510784 2 1 iter: 16 16:35:35 -5.40 -3.91 -532.512009 2 1 iter: 17 16:36:30 -5.73 -4.13 -532.510235 2 1 iter: 18 16:37:24 -6.08 -3.88 -532.511779 2 1 iter: 19 16:38:19 -6.08 -4.25 -532.511272 2 1 iter: 20 16:39:14 -6.04 -4.31 -532.512184 2 1 iter: 21 16:40:10 -6.72 -4.23 -532.512061 2 1 iter: 22 16:41:05 -7.01 -4.40 -532.512008 2 1 iter: 23 16:42:00 -7.23 -4.43 -532.511807 2 1 iter: 24 16:42:54 -7.18 -4.71 -532.511397 2 1 iter: 25 16:43:49 -7.74 -4.71 -532.511770 2 1 Converged after 25 iterations. Dipole moment: (-63.403363, -30.489391, -0.514477) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.139035 Potential: -588.824725 External: +0.000000 XC: -394.133920 Entropy (-ST): -1.662909 Local: +24.139294 -------------------------- Free energy: -533.343224 Extrapolated: -532.511770 Dipole-layer corrected work functions: 5.685206, 7.246086 eV Fermi level: -6.46565 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57773 0.50277 0 337 -6.52278 0.42606 0 338 -6.43107 0.27627 0 339 -6.42031 0.25905 1 336 -6.52758 0.43338 1 337 -6.48461 0.36484 1 338 -6.45290 0.31212 1 339 -6.39408 0.21890 Gap: 0.021 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00259 0.00488 -0.30168 1 O -0.00084 -0.00376 0.51133 2 O -0.45587 -0.00446 -0.66607 3 O 0.46061 -0.00149 -0.66336 4 O -0.04461 0.01866 -0.14028 5 O 0.00389 0.04793 0.19761 6 O 0.00794 0.03928 -0.06643 7 O -0.01219 0.00721 -0.10048 8 O -0.08515 0.00801 0.05600 9 O 0.13455 0.15933 0.13751 10 O 0.06716 -0.04249 0.08272 11 O -0.11868 -0.07784 0.33516 12 O 0.07400 -0.21285 -0.18145 13 O -0.02539 0.00279 0.16687 14 O -0.00262 0.00051 -0.34950 15 O 0.01589 0.02807 0.46042 16 O -0.45494 -0.00507 -0.65709 17 O 0.45049 -0.00458 -0.65542 18 O 0.17284 0.00750 -0.06281 19 O -0.03140 -0.02847 0.33038 20 O -0.05953 -0.02874 0.02017 21 O 0.05143 -0.01037 -0.02257 22 O 0.00418 0.08798 -0.16142 23 O -0.20910 0.31464 0.03039 24 O 0.10983 0.02502 0.11766 25 O 0.09477 -0.07151 0.06219 26 O 0.01144 0.07845 0.00583 27 O -0.32326 -0.15293 -0.18866 28 O -0.01006 0.01268 -0.33717 29 O -0.00370 0.00184 0.50548 30 O -0.45216 0.00847 -0.65640 31 O 0.45743 0.00575 -0.65614 32 O 0.05347 -0.12852 -0.01587 33 O -0.00684 0.04189 0.23712 34 O -0.00084 -0.00841 -0.04019 35 O -0.01200 0.01393 -0.04571 36 O -0.01804 0.11999 -0.11966 37 O -0.00841 -0.27793 -0.04669 38 O 0.01608 -0.01526 -0.06776 39 O -0.01905 -0.00149 0.04331 40 O 0.03342 -0.13418 0.14466 41 O 0.12897 -0.16725 -0.12445 42 O 0.13161 0.17531 -0.24678 43 O 0.00040 0.00327 1.44769 44 O 0.00107 -0.00487 1.41712 45 O 0.00174 -0.00175 1.39899 46 Ru -0.00210 0.00677 1.62256 47 Ru -0.01061 0.02140 -2.40019 48 Ru 0.00705 0.08715 -0.05574 49 Ru 0.01394 0.05220 -0.35188 50 Ru -0.01810 -0.01939 0.18076 51 Ru 0.04117 -0.00714 0.06731 52 Ru -0.20145 -0.23369 0.18293 53 Ru -0.03681 0.21929 -0.01545 54 Ru 0.00025 -0.00191 1.65293 55 Ru 0.00110 0.03489 -2.35591 56 Ru -0.06519 -0.18001 0.30881 57 Ru 0.02240 0.00604 -0.34677 58 Ru 0.08777 -0.05953 0.01765 59 Ru -0.01365 -0.02967 0.15092 60 Ru 0.10154 0.07307 0.18942 61 Ru -0.00000 -0.00300 1.63789 62 Ru -0.00788 -0.06642 -2.40474 63 Ru 0.01910 0.05949 -0.02760 64 Ru 0.03240 -0.08072 -0.38388 65 Ru 0.01639 0.01020 0.14900 66 Ru -0.02861 -0.11843 0.12047 67 Ru 0.18522 -0.14332 0.09820 68 O 0.12132 0.12149 0.25867 69 O -0.36971 0.65933 0.00552 70 O 0.18725 0.18887 0.11884 71 O -0.17816 0.16934 -0.18133 72 Ti -0.09076 -0.62550 -0.21771 73 Ti 0.12317 -0.02555 0.05899 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O Ru O OTi O O O O ORu O RuOOu ORu Ru O O Ou O ORu O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O O Ru Ru O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198784 0.004031 20.138609 ( 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 0.011761 -0.063721 23.364344 ( 0.0000, 0.0000, 0.0000) 9 O 3.208662 -0.053613 22.756305 ( 0.0000, 0.0000, 0.0000) 10 O 1.236775 1.549877 21.416520 ( 0.0000, 0.0000, 0.0000) 11 O 5.163875 1.554516 21.389179 ( 0.0000, 0.0000, 0.0000) 12 O -0.004084 -0.054459 25.689575 ( 0.0000, 0.0000, 0.0000) 13 O 4.465925 1.507529 24.608953 ( 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 3.170300 3.092448 20.169934 ( 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 0.075174 3.089859 23.415489 ( 0.0000, 0.0000, 0.0000) 23 O 3.262754 3.126117 22.660665 ( 0.0000, 0.0000, 0.0000) 24 O 1.236272 4.660270 21.386496 ( 0.0000, 0.0000, 0.0000) 25 O 5.152991 4.670419 21.393469 ( 0.0000, 0.0000, 0.0000) 26 O -0.057730 2.972691 25.954270 ( 0.0000, 0.0000, 0.0000) 27 O 4.408241 4.731981 24.778847 ( 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 3.188815 6.245253 20.158274 ( 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 0.043144 6.209928 23.362600 ( 0.0000, 0.0000, 0.0000) 37 O 3.179380 6.244266 22.538799 ( 0.0000, 0.0000, 0.0000) 38 O 1.236866 7.777297 21.402838 ( 0.0000, 0.0000, 0.0000) 39 O 5.159976 7.773755 21.399474 ( 0.0000, 0.0000, 0.0000) 40 O 0.280623 6.065497 25.836091 ( 0.0000, 0.0000, 0.0000) 41 O 4.448707 7.636111 24.828254 ( 0.0000, 0.0000, 0.0000) 42 O 1.986685 7.667703 24.791754 ( 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 0.002911 -0.004073 21.411389 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198003 1.497759 21.431407 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.213710 -0.148076 24.866447 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.044747 1.523077 24.696030 ( 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 0.000955 3.108015 21.417881 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.192543 4.701955 21.391709 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.222574 2.961106 24.542652 ( 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 -0.001630 6.221016 21.424594 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199535 7.792097 21.437303 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029509 7.681305 24.679282 ( 0.0000, 0.0000, 0.0000) 68 O 3.357813 6.351882 27.143002 ( 0.0000, 0.0000, 0.0000) 69 O 2.449952 3.727956 25.876280 ( 0.0000, 0.0000, 0.0000) 70 O 3.184395 0.056217 26.546994 ( 0.0000, 0.0000, 0.0000) 71 O 2.003654 1.417504 24.598775 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.206365 6.226705 25.535694 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.197285 4.535673 24.948526 ( 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 16:45:55 -2.03 +inf -532.715351 3 1 iter: 2 16:46:50 -1.98 -2.39 -555.333650 2 1 iter: 3 16:47:45 -2.20 -1.46 -532.649166 3 1 iter: 4 16:48:40 -2.97 -2.66 -532.573805 3 1 iter: 5 16:49:35 -3.45 -2.88 -532.543921 2 1 iter: 6 16:50:30 -3.84 -3.20 -532.536954 3 1 iter: 7 16:51:25 -4.26 -3.19 -532.530700 3 1 iter: 8 16:52:20 -4.55 -3.42 -532.556691 3 1 iter: 9 16:53:15 -4.46 -2.98 -532.526660 3 1 iter: 10 16:54:10 -4.90 -3.40 -532.527348 2 1 iter: 11 16:55:05 -5.14 -3.58 -532.528186 2 1 iter: 12 16:55:59 -4.97 -3.69 -532.527831 2 1 iter: 13 16:56:54 -5.45 -3.84 -532.527836 3 1 iter: 14 16:57:49 -5.81 -3.85 -532.528804 2 1 iter: 15 16:58:44 -6.31 -4.18 -532.527468 2 1 iter: 16 16:59:39 -6.49 -3.91 -532.528931 2 1 iter: 17 17:00:33 -6.39 -4.25 -532.528299 2 1 iter: 18 17:01:28 -6.65 -4.18 -532.528920 2 1 iter: 19 17:02:23 -6.73 -4.39 -532.529011 2 1 iter: 20 17:03:18 -6.60 -4.45 -532.529285 2 1 iter: 21 17:04:13 -7.04 -4.39 -532.528750 2 1 iter: 22 17:05:07 -6.99 -4.70 -532.529349 2 1 iter: 23 17:06:03 -7.39 -4.41 -532.528735 2 1 iter: 24 17:06:58 -7.56 -4.87 -532.529088 2 1 Converged after 24 iterations. Dipole moment: (-62.507172, -29.599827, -0.513674) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +425.988137 Potential: -587.898727 External: +0.000000 XC: -393.936847 Entropy (-ST): -1.666025 Local: +24.151362 -------------------------- Free energy: -533.362101 Extrapolated: -532.529088 Dipole-layer corrected work functions: 5.685012, 7.243455 eV Fermi level: -6.46423 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57685 0.50341 0 337 -6.52131 0.42595 0 338 -6.43026 0.27725 0 339 -6.42001 0.26080 1 336 -6.52571 0.43268 1 337 -6.48365 0.36559 1 338 -6.45053 0.31054 1 339 -6.39182 0.21766 Gap: 0.022 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00239 0.00546 -0.30235 1 O -0.00022 -0.00224 0.50738 2 O -0.45580 -0.00463 -0.66632 3 O 0.46047 -0.00174 -0.66350 4 O -0.04360 0.01106 -0.13223 5 O 0.00785 0.04497 0.20230 6 O 0.00874 0.03864 -0.06691 7 O -0.01275 0.00717 -0.10163 8 O -0.09670 0.00694 0.06445 9 O 0.14348 0.14770 0.15745 10 O 0.07360 -0.05421 0.07778 11 O -0.12709 -0.08045 0.33569 12 O 0.06571 -0.22733 -0.17750 13 O -0.04158 0.01418 0.17733 14 O -0.00218 0.00041 -0.35065 15 O 0.01686 0.02875 0.45612 16 O -0.45507 -0.00494 -0.65721 17 O 0.45038 -0.00437 -0.65533 18 O 0.18304 -0.00416 -0.06348 19 O -0.02536 -0.02662 0.34000 20 O -0.05796 -0.02900 0.01841 21 O 0.05050 -0.01031 -0.02462 22 O -0.00209 0.07761 -0.14518 23 O -0.25117 0.31171 0.03774 24 O 0.09725 0.02024 0.12055 25 O 0.09041 -0.07876 0.06443 26 O 0.00500 0.10337 -0.01837 27 O -0.35453 -0.20081 -0.19469 28 O -0.00991 0.01184 -0.33718 29 O -0.00365 0.00156 0.50390 30 O -0.45197 0.00859 -0.65660 31 O 0.45734 0.00578 -0.65630 32 O 0.06095 -0.12271 -0.01449 33 O -0.00346 0.03998 0.25199 34 O 0.00136 -0.01060 -0.04255 35 O -0.01420 0.01191 -0.04823 36 O -0.00408 0.15065 -0.13241 37 O -0.01308 -0.27400 -0.05498 38 O 0.01686 -0.01566 -0.06625 39 O -0.01978 0.00006 0.03726 40 O 0.03492 -0.13318 0.15849 41 O 0.13917 -0.15900 -0.12095 42 O 0.12479 0.11472 -0.28787 43 O 0.00060 0.00328 1.45081 44 O 0.00102 -0.00405 1.42030 45 O 0.00168 -0.00156 1.40200 46 Ru -0.00193 0.00690 1.62147 47 Ru -0.01117 0.02102 -2.39873 48 Ru 0.00570 0.08066 -0.07700 49 Ru 0.01046 0.05260 -0.34654 50 Ru -0.02595 -0.01746 0.18750 51 Ru 0.03955 -0.00291 0.08337 52 Ru -0.17070 -0.24275 0.19555 53 Ru -0.01251 0.21544 -0.01532 54 Ru 0.00049 -0.00204 1.65228 55 Ru 0.00165 0.03427 -2.35404 56 Ru -0.06965 -0.18023 0.29755 57 Ru 0.02040 0.00842 -0.33993 58 Ru 0.08161 -0.07073 0.01812 59 Ru -0.01504 -0.03809 0.15232 60 Ru 0.08318 0.12080 0.23832 61 Ru 0.00015 -0.00306 1.63654 62 Ru -0.00821 -0.06621 -2.40417 63 Ru 0.01815 0.05805 -0.04038 64 Ru 0.03189 -0.08245 -0.37831 65 Ru 0.01616 0.01136 0.14790 66 Ru -0.02166 -0.09573 0.13269 67 Ru 0.17933 -0.11997 0.08059 68 O 0.12097 0.11555 0.25937 69 O -0.39551 0.74281 -0.01251 70 O 0.21068 0.20350 0.12221 71 O -0.17041 0.14544 -0.18291 72 Ti -0.07224 -0.64172 -0.22498 73 Ti 0.13059 -0.02854 0.03251 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti O Ru OTi O O O O ORu O RuOOu ORu Ru O O Ou O ORu O O OOu Ru O O Ru O Ru ORu O O O O ORu Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198375 0.002358 20.136537 ( 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 0.012150 -0.067585 23.365346 ( 0.0000, 0.0000, 0.0000) 9 O 3.207023 -0.054708 22.754154 ( 0.0000, 0.0000, 0.0000) 10 O 1.237644 1.549987 21.417936 ( 0.0000, 0.0000, 0.0000) 11 O 5.166228 1.553758 21.387713 ( 0.0000, 0.0000, 0.0000) 12 O -0.010114 -0.057883 25.692059 ( 0.0000, 0.0000, 0.0000) 13 O 4.466281 1.505594 24.602844 ( 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 3.169740 3.092399 20.168429 ( 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 0.078701 3.089837 23.418712 ( 0.0000, 0.0000, 0.0000) 23 O 3.270476 3.122818 22.654053 ( 0.0000, 0.0000, 0.0000) 24 O 1.238384 4.659814 21.387790 ( 0.0000, 0.0000, 0.0000) 25 O 5.154870 4.670335 21.393594 ( 0.0000, 0.0000, 0.0000) 26 O -0.066350 2.962247 25.961152 ( 0.0000, 0.0000, 0.0000) 27 O 4.415126 4.735580 24.785168 ( 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 3.188668 6.244074 20.157432 ( 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 0.042043 6.207740 23.364325 ( 0.0000, 0.0000, 0.0000) 37 O 3.180366 6.242921 22.538057 ( 0.0000, 0.0000, 0.0000) 38 O 1.237532 7.776022 21.402764 ( 0.0000, 0.0000, 0.0000) 39 O 5.160382 7.772698 21.400665 ( 0.0000, 0.0000, 0.0000) 40 O 0.289094 6.060924 25.837468 ( 0.0000, 0.0000, 0.0000) 41 O 4.443211 7.628733 24.830231 ( 0.0000, 0.0000, 0.0000) 42 O 1.984534 7.668033 24.801846 ( 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 0.004220 -0.005187 21.412372 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199621 1.495660 21.427970 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210568 -0.150002 24.864995 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.043176 1.520021 24.697933 ( 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 0.003034 3.108287 21.419209 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194789 4.701512 21.390094 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.225268 2.962892 24.532116 ( 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 -0.000759 6.220484 21.427114 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199660 7.789882 21.436151 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.026082 7.676520 24.683058 ( 0.0000, 0.0000, 0.0000) 68 O 3.368578 6.352542 27.156661 ( 0.0000, 0.0000, 0.0000) 69 O 2.430034 3.748962 25.848675 ( 0.0000, 0.0000, 0.0000) 70 O 3.181151 0.058349 26.544676 ( 0.0000, 0.0000, 0.0000) 71 O 2.002026 1.419992 24.598175 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198371 6.218508 25.551437 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.193059 4.528564 24.955341 ( 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 17:09:03 -2.06 +inf -533.064988 3 1 iter: 2 17:09:58 -1.61 -2.19 -586.457819 4 1 iter: 3 17:10:53 -1.94 -1.29 -534.343995 3 1 iter: 4 17:11:48 -2.38 -2.05 -532.628830 3 1 iter: 5 17:12:43 -2.94 -2.78 -532.588772 3 1 iter: 6 17:13:37 -3.44 -2.83 -532.555872 3 1 iter: 7 17:14:33 -3.83 -3.24 -532.546834 3 1 iter: 8 17:15:28 -4.27 -3.30 -532.609949 3 1 iter: 9 17:16:23 -4.32 -2.76 -532.553090 3 1 iter: 10 17:17:17 -4.46 -3.29 -532.548640 3 1 iter: 11 17:18:12 -4.85 -3.41 -532.549705 2 1 iter: 12 17:19:07 -5.01 -3.39 -532.547088 3 1 iter: 13 17:20:02 -5.05 -3.59 -532.541157 3 1 iter: 14 17:20:57 -5.46 -3.57 -532.547059 3 1 iter: 15 17:21:51 -5.24 -3.59 -532.541584 2 1 iter: 16 17:22:46 -5.51 -3.52 -532.542339 2 1 iter: 17 17:23:41 -5.81 -3.71 -532.543372 2 1 iter: 18 17:24:36 -6.16 -3.97 -532.544337 2 1 iter: 19 17:25:31 -6.52 -4.21 -532.544500 2 1 iter: 20 17:26:26 -6.54 -4.06 -532.544094 2 1 iter: 21 17:27:21 -6.61 -4.28 -532.544200 2 1 iter: 22 17:28:16 -6.82 -4.39 -532.544901 2 1 iter: 23 17:29:11 -6.90 -4.20 -532.543758 2 1 iter: 24 17:30:06 -6.99 -4.27 -532.544552 2 1 iter: 25 17:31:00 -6.98 -4.51 -532.544896 2 1 iter: 26 17:31:55 -7.33 -4.24 -532.544831 2 1 iter: 27 17:32:50 -7.90 -4.41 -532.544824 2 1 Converged after 27 iterations. Dipole moment: (-61.648212, -28.703178, -0.513444) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.868148 Potential: -586.998804 External: +0.000000 XC: -393.737778 Entropy (-ST): -1.669169 Local: +24.158195 -------------------------- Free energy: -533.379408 Extrapolated: -532.544824 Dipole-layer corrected work functions: 5.685223, 7.242967 eV Fermi level: -6.46409 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57690 0.50365 0 337 -6.52117 0.42596 0 338 -6.43080 0.27836 0 339 -6.42094 0.26251 1 336 -6.52522 0.43215 1 337 -6.48411 0.36659 1 338 -6.44959 0.30920 1 339 -6.39088 0.21648 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00218 0.00618 -0.30336 1 O 0.00037 -0.00072 0.50357 2 O -0.45561 -0.00469 -0.66800 3 O 0.46021 -0.00188 -0.66508 4 O -0.04304 0.00815 -0.12238 5 O 0.01173 0.04180 0.20800 6 O 0.00961 0.03799 -0.06765 7 O -0.01356 0.00702 -0.10284 8 O -0.10542 -0.00028 0.07617 9 O 0.14934 0.13502 0.17650 10 O 0.07992 -0.06594 0.07242 11 O -0.12807 -0.08439 0.33194 12 O 0.07496 -0.21594 -0.16812 13 O -0.05714 0.02249 0.17337 14 O -0.00172 0.00026 -0.35230 15 O 0.01781 0.02935 0.45184 16 O -0.45504 -0.00489 -0.65879 17 O 0.45009 -0.00426 -0.65670 18 O 0.19142 -0.01474 -0.06614 19 O -0.01929 -0.02460 0.34943 20 O -0.05612 -0.02942 0.01661 21 O 0.04917 -0.01033 -0.02665 22 O -0.02141 0.06952 -0.12616 23 O -0.29669 0.31023 0.03702 24 O 0.08413 0.01497 0.12121 25 O 0.08466 -0.08640 0.06681 26 O -0.00848 0.07875 -0.01928 27 O -0.37418 -0.24445 -0.19917 28 O -0.00977 0.01090 -0.33787 29 O -0.00362 0.00122 0.50230 30 O -0.45161 0.00870 -0.65825 31 O 0.45707 0.00580 -0.65793 32 O 0.06778 -0.11834 -0.01428 33 O -0.00017 0.03792 0.26532 34 O 0.00351 -0.01255 -0.04454 35 O -0.01630 0.01013 -0.05059 36 O 0.00519 0.17963 -0.14252 37 O -0.01911 -0.26712 -0.06366 38 O 0.01844 -0.01732 -0.06602 39 O -0.02019 0.00262 0.02894 40 O 0.05125 -0.15602 0.18115 41 O 0.13850 -0.13917 -0.09672 42 O 0.08293 0.07434 -0.29003 43 O 0.00084 0.00343 1.45435 44 O 0.00095 -0.00331 1.42388 45 O 0.00159 -0.00142 1.40563 46 Ru -0.00178 0.00717 1.61687 47 Ru -0.01176 0.02071 -2.39910 48 Ru 0.00429 0.07469 -0.09593 49 Ru 0.00728 0.05266 -0.34101 50 Ru -0.03198 -0.01613 0.19125 51 Ru 0.03777 0.00261 0.09976 52 Ru -0.14226 -0.24912 0.21063 53 Ru 0.00769 0.21341 -0.00581 54 Ru 0.00071 -0.00220 1.64813 55 Ru 0.00223 0.03348 -2.35409 56 Ru -0.07401 -0.18047 0.28661 57 Ru 0.01858 0.01035 -0.33299 58 Ru 0.07462 -0.08199 0.01824 59 Ru -0.01746 -0.04508 0.15137 60 Ru 0.06904 0.16075 0.32416 61 Ru 0.00028 -0.00326 1.63166 62 Ru -0.00853 -0.06583 -2.40520 63 Ru 0.01722 0.05632 -0.05145 64 Ru 0.03142 -0.08353 -0.37239 65 Ru 0.01595 0.01255 0.14365 66 Ru -0.01557 -0.07316 0.14402 67 Ru 0.17617 -0.09718 0.06509 68 O 0.11593 0.10919 0.20391 69 O -0.40055 0.78715 -0.12286 70 O 0.23269 0.22199 0.12434 71 O -0.16415 0.12129 -0.18385 72 Ti -0.07686 -0.68835 -0.22063 73 Ti 0.14395 -0.01975 0.00172 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O OTi O O O O ORu O RuOOu ORu Ru O O Ou O ORu O OOu ORu O O Ru O Ru ORu O O O O ORu Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197857 0.000839 20.134635 ( 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 0.012541 -0.071507 23.366560 ( 0.0000, 0.0000, 0.0000) 9 O 3.205458 -0.055234 22.752144 ( 0.0000, 0.0000, 0.0000) 10 O 1.238717 1.550194 21.419891 ( 0.0000, 0.0000, 0.0000) 11 O 5.168722 1.553041 21.387274 ( 0.0000, 0.0000, 0.0000) 12 O -0.016032 -0.061094 25.694675 ( 0.0000, 0.0000, 0.0000) 13 O 4.466632 1.503915 24.597058 ( 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 3.169550 3.092359 20.166800 ( 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 0.082351 3.090542 23.421852 ( 0.0000, 0.0000, 0.0000) 23 O 3.277099 3.120252 22.648282 ( 0.0000, 0.0000, 0.0000) 24 O 1.240593 4.659360 21.389126 ( 0.0000, 0.0000, 0.0000) 25 O 5.156912 4.670097 21.394176 ( 0.0000, 0.0000, 0.0000) 26 O -0.074777 2.952176 25.967521 ( 0.0000, 0.0000, 0.0000) 27 O 4.420765 4.738637 24.791338 ( 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 3.188653 6.242311 20.156725 ( 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 0.040923 6.205582 23.365919 ( 0.0000, 0.0000, 0.0000) 37 O 3.181084 6.240867 22.537852 ( 0.0000, 0.0000, 0.0000) 38 O 1.238233 7.774567 21.402566 ( 0.0000, 0.0000, 0.0000) 39 O 5.160660 7.771480 21.402295 ( 0.0000, 0.0000, 0.0000) 40 O 0.297957 6.055515 25.838650 ( 0.0000, 0.0000, 0.0000) 41 O 4.438640 7.621249 24.832229 ( 0.0000, 0.0000, 0.0000) 42 O 1.982148 7.668612 24.812450 ( 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 0.005472 -0.006324 21.413877 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201270 1.493937 21.424893 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207525 -0.152409 24.863784 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.041346 1.517527 24.699790 ( 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 0.005349 3.108534 21.420600 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197068 4.700690 21.389220 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.227312 2.964831 24.523310 ( 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 0.000156 6.219939 21.429818 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199647 7.787214 21.435284 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.023480 7.671607 24.686954 ( 0.0000, 0.0000, 0.0000) 68 O 3.378747 6.351880 27.168887 ( 0.0000, 0.0000, 0.0000) 69 O 2.410549 3.770089 25.820855 ( 0.0000, 0.0000, 0.0000) 70 O 3.178459 0.061076 26.542294 ( 0.0000, 0.0000, 0.0000) 71 O 1.999875 1.422738 24.597471 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.190777 6.209111 25.566544 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.189158 4.522054 24.960582 ( 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 17:34:55 -2.08 +inf -533.622920 3 1 iter: 2 17:35:51 -1.29 -2.04 -632.381209 36 1 iter: 3 17:36:46 -1.80 -1.15 -543.193927 36 1 iter: 4 17:37:41 -1.81 -1.63 -532.681402 4 1 iter: 5 17:38:36 -2.65 -2.61 -532.672331 3 1 iter: 6 17:39:31 -3.09 -2.65 -532.600327 3 1 iter: 7 17:40:25 -3.20 -3.02 -532.597831 3 1 iter: 8 17:41:20 -3.88 -2.71 -532.573827 3 1 iter: 9 17:42:15 -4.06 -3.28 -532.591251 3 1 iter: 10 17:43:10 -4.13 -3.00 -532.565856 3 1 iter: 11 17:44:05 -4.44 -3.52 -532.566721 2 1 iter: 12 17:44:59 -4.70 -3.49 -532.570045 3 1 iter: 13 17:45:54 -4.84 -3.36 -532.564256 2 1 iter: 14 17:46:49 -4.97 -3.76 -532.562787 2 1 iter: 15 17:47:43 -5.22 -3.81 -532.563163 2 1 iter: 16 17:48:38 -5.52 -3.89 -532.563445 3 1 iter: 17 17:49:33 -5.78 -4.07 -532.562042 2 1 iter: 18 17:50:28 -6.17 -3.92 -532.563113 2 1 iter: 19 17:51:23 -6.34 -4.21 -532.562248 2 1 iter: 20 17:52:17 -6.09 -3.98 -532.563422 2 1 iter: 21 17:53:12 -6.13 -4.49 -532.564049 2 1 iter: 22 17:54:07 -6.88 -4.15 -532.563665 2 1 iter: 23 17:55:02 -7.21 -4.57 -532.563677 2 1 iter: 24 17:55:56 -7.01 -4.46 -532.563598 2 1 iter: 25 17:56:51 -6.87 -4.66 -532.562922 2 1 iter: 26 17:57:46 -7.38 -4.40 -532.563589 2 1 iter: 27 17:58:41 -7.63 -4.72 -532.563281 2 1 Converged after 27 iterations. Dipole moment: (-60.816553, -27.888385, -0.512312) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.689148 Potential: -586.038204 External: +0.000000 XC: -393.539841 Entropy (-ST): -1.674209 Local: +24.162720 -------------------------- Free energy: -533.400386 Extrapolated: -532.563281 Dipole-layer corrected work functions: 5.685381, 7.239692 eV Fermi level: -6.46254 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57539 0.50372 0 337 -6.51937 0.42558 0 338 -6.43030 0.28006 0 339 -6.42019 0.26380 1 336 -6.52302 0.43118 1 337 -6.48260 0.36666 1 338 -6.44728 0.30795 1 339 -6.38928 0.21642 Gap: 0.026 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00190 0.00654 -0.30252 1 O 0.00112 0.00071 0.50164 2 O -0.45607 -0.00471 -0.66629 3 O 0.46056 -0.00200 -0.66329 4 O -0.03992 0.00385 -0.09589 5 O 0.01531 0.03975 0.22031 6 O 0.00932 0.03706 -0.06883 7 O -0.01334 0.00699 -0.10433 8 O -0.11176 -0.00892 0.09702 9 O 0.15730 0.11546 0.19744 10 O 0.08036 -0.08181 0.05888 11 O -0.12877 -0.08166 0.32779 12 O 0.10766 -0.19277 -0.17698 13 O -0.09141 0.03037 0.18997 14 O -0.00164 0.00046 -0.35233 15 O 0.01859 0.02972 0.44886 16 O -0.45575 -0.00490 -0.65705 17 O 0.45053 -0.00417 -0.65474 18 O 0.19845 -0.02743 -0.05443 19 O -0.01328 -0.02357 0.36182 20 O -0.05521 -0.02986 0.01373 21 O 0.04865 -0.01052 -0.02967 22 O -0.05443 0.06196 -0.10684 23 O -0.31571 0.31163 0.02039 24 O 0.06477 0.01487 0.11376 25 O 0.07062 -0.09639 0.06832 26 O -0.00843 0.08788 -0.00962 27 O -0.38024 -0.28985 -0.19797 28 O -0.00968 0.00992 -0.33677 29 O -0.00364 0.00086 0.50115 30 O -0.45200 0.00883 -0.65657 31 O 0.45748 0.00590 -0.65624 32 O 0.07327 -0.10672 -0.01269 33 O 0.00271 0.03558 0.28571 34 O 0.00413 -0.01460 -0.04643 35 O -0.01696 0.00787 -0.05275 36 O 0.01741 0.18982 -0.13670 37 O -0.03284 -0.24938 -0.06234 38 O 0.01755 -0.01634 -0.06284 39 O -0.02074 0.00924 0.01303 40 O 0.03335 -0.13473 0.20202 41 O 0.11602 -0.07910 -0.07080 42 O 0.10252 0.02299 -0.34716 43 O 0.00108 0.00380 1.44756 44 O 0.00104 -0.00271 1.41742 45 O 0.00135 -0.00137 1.39885 46 Ru -0.00166 0.00768 1.62429 47 Ru -0.01230 0.02077 -2.40294 48 Ru 0.00276 0.06915 -0.11653 49 Ru 0.00452 0.05201 -0.33687 50 Ru -0.03388 -0.01772 0.18807 51 Ru 0.03747 0.00646 0.10648 52 Ru -0.10773 -0.24870 0.19929 53 Ru 0.02453 0.18524 0.00119 54 Ru 0.00095 -0.00250 1.65598 55 Ru 0.00291 0.03256 -2.35753 56 Ru -0.07727 -0.17966 0.27046 57 Ru 0.01668 0.01220 -0.32720 58 Ru 0.06778 -0.09259 0.01658 59 Ru -0.01777 -0.05378 0.13626 60 Ru 0.09445 0.17592 0.34789 61 Ru 0.00043 -0.00360 1.63890 62 Ru -0.00877 -0.06568 -2.40932 63 Ru 0.01672 0.05389 -0.06369 64 Ru 0.03105 -0.08347 -0.36726 65 Ru 0.01708 0.01154 0.12556 66 Ru -0.00657 -0.04936 0.14561 67 Ru 0.15570 -0.06320 0.04846 68 O 0.08037 0.13029 0.17759 69 O -0.31194 0.78809 -0.08194 70 O 0.25908 0.23313 0.14355 71 O -0.13988 0.08101 -0.17004 72 Ti -0.08968 -0.73358 -0.22185 73 Ti 0.15344 -0.02300 -0.01182 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O OTi O O O O ORu O RuO ORu Ru Ru O O Ou O ORu O OOu ORu O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197053 -0.000743 20.132600 ( 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 0.012724 -0.075553 23.368355 ( 0.0000, 0.0000, 0.0000) 9 O 3.204323 -0.054871 22.750400 ( 0.0000, 0.0000, 0.0000) 10 O 1.240351 1.550272 21.422601 ( 0.0000, 0.0000, 0.0000) 11 O 5.171470 1.552019 21.388385 ( 0.0000, 0.0000, 0.0000) 12 O -0.021911 -0.064532 25.697270 ( 0.0000, 0.0000, 0.0000) 13 O 4.466700 1.502668 24.592154 ( 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 3.170110 3.092345 20.164979 ( 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 0.085819 3.091666 23.424781 ( 0.0000, 0.0000, 0.0000) 23 O 3.282715 3.118613 22.642301 ( 0.0000, 0.0000, 0.0000) 24 O 1.242962 4.658972 21.390920 ( 0.0000, 0.0000, 0.0000) 25 O 5.159493 4.669420 21.395554 ( 0.0000, 0.0000, 0.0000) 26 O -0.084275 2.942257 25.974415 ( 0.0000, 0.0000, 0.0000) 27 O 4.427001 4.740972 24.797350 ( 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 3.188833 6.239635 20.156005 ( 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 0.039281 6.203859 23.367561 ( 0.0000, 0.0000, 0.0000) 37 O 3.181629 6.237589 22.537844 ( 0.0000, 0.0000, 0.0000) 38 O 1.239034 7.772808 21.402114 ( 0.0000, 0.0000, 0.0000) 39 O 5.160835 7.770163 21.404491 ( 0.0000, 0.0000, 0.0000) 40 O 0.306727 6.049404 25.840223 ( 0.0000, 0.0000, 0.0000) 41 O 4.433704 7.612635 24.833975 ( 0.0000, 0.0000, 0.0000) 42 O 1.980666 7.669496 24.823383 ( 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 0.006912 -0.007644 21.416214 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203313 1.492264 21.421760 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203965 -0.155328 24.862897 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.038429 1.515347 24.701703 ( 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 0.008334 3.108516 21.422168 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199769 4.699207 21.388700 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.229726 2.967851 24.515359 ( 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 0.001200 6.219372 21.432958 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199532 7.783793 21.434551 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.021131 7.666284 24.691355 ( 0.0000, 0.0000, 0.0000) 68 O 3.388515 6.349829 27.181486 ( 0.0000, 0.0000, 0.0000) 69 O 2.391544 3.791602 25.792998 ( 0.0000, 0.0000, 0.0000) 70 O 3.176728 0.065003 26.540486 ( 0.0000, 0.0000, 0.0000) 71 O 1.996760 1.427132 24.596509 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.182383 6.195350 25.581849 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.183799 4.515540 24.965346 ( 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 18:00:47 -2.07 +inf -532.587480 3 1 iter: 2 18:01:42 -2.86 -3.05 -533.158936 3 1 iter: 3 18:02:37 -3.40 -2.26 -532.599038 3 1 iter: 4 18:03:32 -3.88 -3.12 -532.599575 3 1 iter: 5 18:04:27 -4.32 -3.14 -532.598223 3 1 iter: 6 18:05:21 -4.21 -3.27 -532.588055 2 1 iter: 7 18:06:16 -4.59 -3.36 -532.589227 2 1 iter: 8 18:07:11 -4.83 -3.53 -532.590366 3 1 iter: 9 18:08:06 -4.87 -3.67 -532.587771 2 1 iter: 10 18:09:01 -5.01 -3.25 -532.590705 2 1 iter: 11 18:09:56 -5.33 -3.63 -532.590351 3 1 iter: 12 18:10:51 -5.81 -3.87 -532.589524 2 1 iter: 13 18:11:46 -6.06 -4.03 -532.589490 2 1 iter: 14 18:12:41 -6.16 -3.99 -532.590676 2 1 iter: 15 18:13:36 -6.46 -4.12 -532.589667 2 1 iter: 16 18:14:31 -6.63 -4.14 -532.590251 2 1 iter: 17 18:15:25 -6.79 -4.21 -532.590459 2 1 iter: 18 18:16:20 -6.76 -4.27 -532.590644 2 1 iter: 19 18:17:15 -6.50 -4.17 -532.590022 2 1 iter: 20 18:18:10 -6.47 -4.56 -532.590643 2 1 iter: 21 18:19:05 -7.07 -4.34 -532.590099 2 1 iter: 22 18:20:00 -7.18 -4.68 -532.590221 2 1 iter: 23 18:20:55 -7.43 -4.63 -532.590313 2 1 Converged after 23 iterations. Dipole moment: (-59.928659, -27.145111, -0.511769) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +422.281577 Potential: -584.921571 External: +0.000000 XC: -393.287909 Entropy (-ST): -1.676618 Local: +24.175899 -------------------------- Free energy: -533.428622 Extrapolated: -532.590313 Dipole-layer corrected work functions: 5.685263, 7.237925 eV Fermi level: -6.46159 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57394 0.50309 0 337 -6.51851 0.42572 0 338 -6.43069 0.28223 0 339 -6.41990 0.26483 1 336 -6.52190 0.43090 1 337 -6.48245 0.36797 1 338 -6.44567 0.30685 1 339 -6.38769 0.21548 Gap: 0.028 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00162 0.00660 -0.30316 1 O 0.00208 0.00159 0.49834 2 O -0.45617 -0.00489 -0.66644 3 O 0.46052 -0.00236 -0.66344 4 O -0.03212 -0.00118 -0.05815 5 O 0.01827 0.03881 0.23803 6 O 0.01018 0.03541 -0.07042 7 O -0.01386 0.00716 -0.10602 8 O -0.12650 -0.02995 0.10251 9 O 0.15715 0.08194 0.20912 10 O 0.07135 -0.09901 0.04383 11 O -0.12348 -0.07667 0.31631 12 O 0.14433 -0.18291 -0.17988 13 O -0.13205 0.03097 0.20515 14 O -0.00133 0.00049 -0.35370 15 O 0.01908 0.03039 0.44403 16 O -0.45609 -0.00461 -0.65708 17 O 0.45064 -0.00377 -0.65468 18 O 0.20013 -0.04331 -0.04232 19 O -0.00645 -0.02484 0.37564 20 O -0.05291 -0.03017 0.00989 21 O 0.04740 -0.01110 -0.03276 22 O -0.08044 0.06028 -0.08325 23 O -0.31712 0.29373 0.05025 24 O 0.04690 0.01188 0.10659 25 O 0.05142 -0.10666 0.07102 26 O 0.00964 0.15270 -0.03626 27 O -0.40597 -0.31974 -0.21321 28 O -0.00944 0.00915 -0.33688 29 O -0.00375 0.00080 0.49880 30 O -0.45210 0.00881 -0.65671 31 O 0.45748 0.00586 -0.65632 32 O 0.07705 -0.08864 -0.00634 33 O 0.00543 0.03259 0.30581 34 O 0.00556 -0.01689 -0.04894 35 O -0.01833 0.00470 -0.05471 36 O 0.03791 0.19626 -0.12444 37 O -0.04583 -0.21836 -0.06489 38 O 0.01777 -0.01560 -0.05340 39 O -0.01990 0.01197 -0.00272 40 O 0.03373 -0.08779 0.21171 41 O 0.08382 -0.03118 -0.05665 42 O 0.10849 -0.04027 -0.33843 43 O 0.00129 0.00331 1.44940 44 O 0.00117 -0.00154 1.41980 45 O 0.00118 -0.00097 1.40106 46 Ru -0.00148 0.00727 1.62282 47 Ru -0.01290 0.02022 -2.40306 48 Ru 0.00011 0.06344 -0.13312 49 Ru 0.00080 0.04942 -0.33044 50 Ru -0.03846 -0.01949 0.18686 51 Ru 0.03685 0.01173 0.12796 52 Ru -0.06000 -0.23652 0.21994 53 Ru 0.05556 0.16437 0.02743 54 Ru 0.00118 -0.00240 1.65470 55 Ru 0.00361 0.03199 -2.35800 56 Ru -0.07945 -0.17759 0.25619 57 Ru 0.01383 0.01587 -0.31958 58 Ru 0.05661 -0.09930 0.02062 59 Ru -0.02170 -0.05532 0.12119 60 Ru 0.10113 0.17148 0.31680 61 Ru 0.00060 -0.00342 1.63704 62 Ru -0.00881 -0.06529 -2.41127 63 Ru 0.01607 0.05069 -0.07257 64 Ru 0.03073 -0.08285 -0.36002 65 Ru 0.01367 0.01093 0.10859 66 Ru 0.00540 -0.01834 0.15405 67 Ru 0.13172 -0.01554 0.02920 68 O 0.05551 0.12689 0.13002 69 O -0.32982 0.85422 -0.10895 70 O 0.27409 0.23821 0.11973 71 O -0.10559 0.01487 -0.16071 72 Ti -0.09519 -0.72830 -0.22868 73 Ti 0.16054 -0.03925 -0.02026 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O OTi O O O O ORu O RuO ORu Ru Ru O O Ou O ORu O OOu ORu O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196374 -0.002073 20.131254 ( 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 0.012999 -0.079731 23.370059 ( 0.0000, 0.0000, 0.0000) 9 O 3.203214 -0.054799 22.748682 ( 0.0000, 0.0000, 0.0000) 10 O 1.241653 1.550360 21.425256 ( 0.0000, 0.0000, 0.0000) 11 O 5.174260 1.551331 21.389666 ( 0.0000, 0.0000, 0.0000) 12 O -0.026765 -0.067640 25.699702 ( 0.0000, 0.0000, 0.0000) 13 O 4.466565 1.501519 24.588184 ( 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 3.170574 3.092233 20.163412 ( 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 0.089148 3.093180 23.427650 ( 0.0000, 0.0000, 0.0000) 23 O 3.288048 3.117016 22.637365 ( 0.0000, 0.0000, 0.0000) 24 O 1.245071 4.658592 21.392165 ( 0.0000, 0.0000, 0.0000) 25 O 5.161637 4.668746 21.396918 ( 0.0000, 0.0000, 0.0000) 26 O -0.092849 2.933449 25.980153 ( 0.0000, 0.0000, 0.0000) 27 O 4.431915 4.743212 24.802879 ( 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 3.189000 6.237128 20.155437 ( 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 0.037940 6.201714 23.369073 ( 0.0000, 0.0000, 0.0000) 37 O 3.181832 6.234762 22.538097 ( 0.0000, 0.0000, 0.0000) 38 O 1.239738 7.771108 21.401757 ( 0.0000, 0.0000, 0.0000) 39 O 5.160951 7.768821 21.406629 ( 0.0000, 0.0000, 0.0000) 40 O 0.315571 6.043769 25.840939 ( 0.0000, 0.0000, 0.0000) 41 O 4.429686 7.605004 24.835905 ( 0.0000, 0.0000, 0.0000) 42 O 1.979740 7.669836 24.834072 ( 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 0.008220 -0.008917 21.418487 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.205172 1.490854 21.419018 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201365 -0.158371 24.861979 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.035977 1.513129 24.703688 ( 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 0.011077 3.108627 21.423701 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202199 4.697872 21.388350 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.231482 2.970137 24.506664 ( 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 0.002123 6.218767 21.435689 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199414 7.780537 21.433945 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.019353 7.661321 24.695338 ( 0.0000, 0.0000, 0.0000) 68 O 3.397527 6.348248 27.193341 ( 0.0000, 0.0000, 0.0000) 69 O 2.372459 3.813384 25.765406 ( 0.0000, 0.0000, 0.0000) 70 O 3.175317 0.068412 26.538275 ( 0.0000, 0.0000, 0.0000) 71 O 1.994122 1.429991 24.595673 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.174630 6.182791 25.596508 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.179435 4.509380 24.968862 ( 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 18:23:01 -2.10 +inf -532.800485 3 1 iter: 2 18:23:55 -2.02 -2.40 -553.923999 3 1 iter: 3 18:24:51 -2.22 -1.48 -532.705188 3 1 iter: 4 18:25:46 -2.96 -2.74 -532.662361 3 1 iter: 5 18:26:41 -3.53 -2.83 -532.632385 3 1 iter: 6 18:27:36 -3.89 -3.15 -532.621190 3 1 iter: 7 18:28:31 -4.27 -3.31 -532.615698 3 1 iter: 8 18:29:25 -4.56 -3.47 -532.634599 3 1 iter: 9 18:30:21 -4.54 -3.06 -532.612981 2 1 iter: 10 18:31:16 -4.95 -3.56 -532.612374 2 1 iter: 11 18:32:11 -5.16 -3.55 -532.616737 3 1 iter: 12 18:33:06 -4.99 -3.61 -532.613367 3 1 iter: 13 18:34:01 -5.45 -3.97 -532.613322 3 1 iter: 14 18:34:55 -5.88 -3.81 -532.613482 2 1 iter: 15 18:35:51 -6.41 -4.18 -532.613627 2 1 iter: 16 18:36:46 -6.45 -4.21 -532.613305 2 1 iter: 17 18:37:41 -6.40 -4.21 -532.614970 2 1 iter: 18 18:38:36 -6.76 -4.06 -532.613713 2 1 iter: 19 18:39:30 -6.90 -4.45 -532.614395 2 1 iter: 20 18:40:25 -6.75 -4.39 -532.614467 2 1 iter: 21 18:41:20 -7.09 -4.14 -532.614157 2 1 iter: 22 18:42:15 -7.52 -4.59 -532.614275 2 1 Converged after 22 iterations. Dipole moment: (-59.164205, -26.378618, -0.511991) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.025572 Potential: -583.930154 External: +0.000000 XC: -393.060469 Entropy (-ST): -1.679319 Local: +24.190435 -------------------------- Free energy: -533.453935 Extrapolated: -532.614275 Dipole-layer corrected work functions: 5.684747, 7.238084 eV Fermi level: -6.46142 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57328 0.50249 0 337 -6.51862 0.42616 0 338 -6.43213 0.28486 0 339 -6.41983 0.26501 1 336 -6.52174 0.43094 1 337 -6.48349 0.36998 1 338 -6.44524 0.30644 1 339 -6.38707 0.21483 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00135 0.00668 -0.30256 1 O 0.00296 0.00236 0.49622 2 O -0.45526 -0.00504 -0.66713 3 O 0.45947 -0.00266 -0.66412 4 O -0.02570 -0.00683 -0.03693 5 O 0.02076 0.03753 0.25437 6 O 0.01093 0.03359 -0.07044 7 O -0.01432 0.00718 -0.10600 8 O -0.14063 -0.04506 0.10597 9 O 0.15766 0.05437 0.22122 10 O 0.06556 -0.11153 0.03029 11 O -0.11726 -0.07588 0.30398 12 O 0.15840 -0.19586 -0.18395 13 O -0.15503 0.02094 0.20259 14 O -0.00100 0.00046 -0.35363 15 O 0.01958 0.03089 0.44081 16 O -0.45537 -0.00438 -0.65775 17 O 0.44968 -0.00347 -0.65525 18 O 0.20337 -0.05504 -0.03677 19 O 0.00023 -0.02603 0.38893 20 O -0.05062 -0.03039 0.00756 21 O 0.04596 -0.01165 -0.03422 22 O -0.10200 0.06037 -0.07259 23 O -0.31987 0.27010 0.05570 24 O 0.03958 0.00752 0.10105 25 O 0.03748 -0.11428 0.06955 26 O -0.00975 0.12848 -0.04729 27 O -0.42014 -0.36995 -0.23115 28 O -0.00915 0.00841 -0.33570 29 O -0.00387 0.00089 0.49823 30 O -0.45115 0.00883 -0.65742 31 O 0.45644 0.00587 -0.65700 32 O 0.08139 -0.07879 -0.00059 33 O 0.00761 0.02957 0.32162 34 O 0.00673 -0.01873 -0.04912 35 O -0.01918 0.00211 -0.05479 36 O 0.04905 0.20351 -0.11605 37 O -0.05055 -0.19737 -0.07093 38 O 0.02133 -0.01843 -0.04717 39 O -0.02015 0.01320 -0.02219 40 O 0.03512 -0.07324 0.21488 41 O 0.05686 -0.02633 -0.06191 42 O 0.07068 -0.07077 -0.37960 43 O 0.00153 0.00308 1.45133 44 O 0.00125 -0.00068 1.42240 45 O 0.00095 -0.00053 1.40353 46 Ru -0.00132 0.00702 1.62223 47 Ru -0.01356 0.01961 -2.39924 48 Ru -0.00236 0.05874 -0.14214 49 Ru -0.00268 0.04703 -0.32177 50 Ru -0.04240 -0.02150 0.18258 51 Ru 0.03651 0.01102 0.14825 52 Ru -0.01910 -0.23406 0.22664 53 Ru 0.08383 0.15049 0.04534 54 Ru 0.00140 -0.00244 1.65429 55 Ru 0.00440 0.03142 -2.35434 56 Ru -0.08182 -0.17610 0.24562 57 Ru 0.01131 0.01864 -0.31068 58 Ru 0.04224 -0.10701 0.02164 59 Ru -0.02703 -0.05149 0.10526 60 Ru 0.09690 0.17722 0.37660 61 Ru 0.00076 -0.00327 1.63615 62 Ru -0.00883 -0.06475 -2.40859 63 Ru 0.01561 0.04724 -0.07775 64 Ru 0.03016 -0.08190 -0.35136 65 Ru 0.00957 0.01197 0.09245 66 Ru 0.01571 0.01688 0.16575 67 Ru 0.10988 0.02413 0.01156 68 O 0.06209 0.09424 0.09229 69 O -0.36254 0.93749 -0.09208 70 O 0.28734 0.25694 0.11547 71 O -0.08414 -0.00723 -0.15979 72 Ti -0.09539 -0.69805 -0.26602 73 Ti 0.18488 -0.04850 -0.01817 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O OTi O O O O O Ru O RuO ORu Ru Ru O O Ou O ORu O OOu ORu O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195747 -0.003382 20.130092 ( 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 0.013184 -0.084055 23.371747 ( 0.0000, 0.0000, 0.0000) 9 O 3.201958 -0.054970 22.747039 ( 0.0000, 0.0000, 0.0000) 10 O 1.242836 1.550383 21.427826 ( 0.0000, 0.0000, 0.0000) 11 O 5.177138 1.550730 21.390775 ( 0.0000, 0.0000, 0.0000) 12 O -0.031594 -0.070757 25.702198 ( 0.0000, 0.0000, 0.0000) 13 O 4.466378 1.500149 24.584059 ( 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 3.171025 3.092047 20.161866 ( 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 0.092430 3.094826 23.430575 ( 0.0000, 0.0000, 0.0000) 23 O 3.293491 3.115209 22.632544 ( 0.0000, 0.0000, 0.0000) 24 O 1.247109 4.658183 21.393332 ( 0.0000, 0.0000, 0.0000) 25 O 5.163627 4.668045 21.398284 ( 0.0000, 0.0000, 0.0000) 26 O -0.101471 2.924454 25.985808 ( 0.0000, 0.0000, 0.0000) 27 O 4.436417 4.745180 24.808379 ( 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 3.189182 6.234673 20.154936 ( 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 0.036704 6.199421 23.370705 ( 0.0000, 0.0000, 0.0000) 37 O 3.182004 6.232090 22.538405 ( 0.0000, 0.0000, 0.0000) 38 O 1.240470 7.769366 21.401438 ( 0.0000, 0.0000, 0.0000) 39 O 5.161057 7.767467 21.408584 ( 0.0000, 0.0000, 0.0000) 40 O 0.324542 6.038120 25.841489 ( 0.0000, 0.0000, 0.0000) 41 O 4.425768 7.597522 24.837739 ( 0.0000, 0.0000, 0.0000) 42 O 1.978375 7.670057 24.844627 ( 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 0.009535 -0.010217 21.420692 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.207018 1.489486 21.416464 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198836 -0.161462 24.861044 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.033674 1.510988 24.705914 ( 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 0.013719 3.108737 21.425278 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204567 4.696642 21.387957 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.233245 2.972194 24.498700 ( 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 0.003016 6.218167 21.438343 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199341 7.777440 21.433446 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.017518 7.656508 24.699393 ( 0.0000, 0.0000, 0.0000) 68 O 3.406590 6.346309 27.204888 ( 0.0000, 0.0000, 0.0000) 69 O 2.353351 3.835744 25.738296 ( 0.0000, 0.0000, 0.0000) 70 O 3.173951 0.071956 26.535974 ( 0.0000, 0.0000, 0.0000) 71 O 1.991553 1.432786 24.594880 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.167196 6.170895 25.610528 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.175110 4.503281 24.972213 ( 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 18:44:21 -2.09 +inf -533.846983 3 1 iter: 2 18:45:16 -1.22 -2.02 -643.725036 31 1 iter: 3 18:46:11 -1.76 -1.13 -544.181870 32 1 iter: 4 18:47:06 -1.76 -1.61 -532.756022 4 1 iter: 5 18:48:01 -2.59 -2.59 -532.739877 3 1 iter: 6 18:48:55 -3.02 -2.66 -532.666961 3 1 iter: 7 18:49:51 -3.18 -3.05 -532.666443 3 1 iter: 8 18:50:46 -3.81 -2.75 -532.644537 3 1 iter: 9 18:51:41 -4.03 -3.30 -532.668059 3 1 iter: 10 18:52:36 -4.09 -2.94 -532.639289 3 1 iter: 11 18:53:30 -4.36 -3.45 -532.637875 2 1 iter: 12 18:54:25 -4.58 -3.53 -532.641210 3 1 iter: 13 18:55:20 -4.72 -3.36 -532.637705 2 1 iter: 14 18:56:15 -4.87 -3.59 -532.634885 2 1 iter: 15 18:57:10 -5.09 -3.76 -532.635117 2 1 iter: 16 18:58:05 -5.43 -3.85 -532.636266 3 1 iter: 17 18:58:59 -5.52 -3.94 -532.633538 2 1 iter: 18 18:59:54 -5.94 -3.79 -532.633831 2 1 iter: 19 19:00:54 -6.14 -3.89 -532.634808 2 1 iter: 20 19:01:49 -6.11 -4.24 -532.634485 2 1 iter: 21 19:02:44 -6.14 -4.15 -532.635344 2 1 iter: 22 19:03:38 -6.67 -4.26 -532.635420 2 1 iter: 23 19:04:33 -7.14 -4.49 -532.635293 2 1 iter: 24 19:05:28 -7.32 -4.53 -532.635334 2 1 iter: 25 19:06:23 -6.98 -4.59 -532.635484 2 1 iter: 26 19:07:17 -7.11 -4.56 -532.635044 2 1 iter: 27 19:08:12 -7.37 -4.70 -532.635326 2 1 iter: 28 19:09:07 -7.70 -4.78 -532.635236 2 1 Converged after 28 iterations. Dipole moment: (-58.398577, -25.579032, -0.512278) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.715563 Potential: -582.906291 External: +0.000000 XC: -392.817708 Entropy (-ST): -1.683024 Local: +24.214711 -------------------------- Free energy: -533.476748 Extrapolated: -532.635236 Dipole-layer corrected work functions: 5.685471, 7.239678 eV Fermi level: -6.46257 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57393 0.50187 0 337 -6.51976 0.42613 0 338 -6.43532 0.28819 0 339 -6.42099 0.26501 1 336 -6.52263 0.43052 1 337 -6.48524 0.37094 1 338 -6.44618 0.30606 1 339 -6.38859 0.21535 Gap: 0.031 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00105 0.00713 -0.30382 1 O 0.00380 0.00388 0.49493 2 O -0.45567 -0.00487 -0.66732 3 O 0.45975 -0.00263 -0.66431 4 O -0.02018 -0.00780 -0.01811 5 O 0.02359 0.03615 0.27021 6 O 0.01137 0.03190 -0.07184 7 O -0.01452 0.00730 -0.10732 8 O -0.15214 -0.05127 0.10860 9 O 0.15835 0.02872 0.23596 10 O 0.05903 -0.12373 0.01084 11 O -0.11237 -0.07489 0.29274 12 O 0.16028 -0.21289 -0.18770 13 O -0.17372 0.00322 0.20163 14 O -0.00071 0.00050 -0.35585 15 O 0.02007 0.03101 0.43799 16 O -0.45597 -0.00459 -0.65792 17 O 0.45003 -0.00360 -0.65530 18 O 0.20747 -0.06634 -0.03076 19 O 0.00676 -0.02688 0.40201 20 O -0.04864 -0.03100 0.00367 21 O 0.04475 -0.01256 -0.03736 22 O -0.11687 0.05408 -0.06913 23 O -0.32660 0.23764 0.06256 24 O 0.03797 0.00196 0.09569 25 O 0.02391 -0.11866 0.06499 26 O 0.01131 0.12188 -0.07557 27 O -0.40625 -0.43100 -0.22688 28 O -0.00897 0.00720 -0.33637 29 O -0.00397 0.00045 0.49764 30 O -0.45154 0.00899 -0.65769 31 O 0.45671 0.00601 -0.65725 32 O 0.08700 -0.07346 0.00363 33 O 0.00944 0.02632 0.33724 34 O 0.00753 -0.02025 -0.05023 35 O -0.01959 -0.00019 -0.05599 36 O 0.05787 0.21150 -0.10827 37 O -0.05216 -0.17878 -0.07984 38 O 0.02532 -0.02020 -0.04158 39 O -0.02125 0.01630 -0.04310 40 O 0.04646 -0.05803 0.24116 41 O 0.05223 0.00453 -0.06974 42 O 0.06786 -0.09869 -0.43375 43 O 0.00178 0.00375 1.44821 44 O 0.00137 -0.00022 1.41960 45 O 0.00067 -0.00060 1.40106 46 Ru -0.00118 0.00780 1.62321 47 Ru -0.01418 0.01987 -2.40470 48 Ru -0.00447 0.05453 -0.15314 49 Ru -0.00601 0.04547 -0.31590 50 Ru -0.04656 -0.02195 0.17742 51 Ru 0.03573 0.01687 0.16331 52 Ru 0.01760 -0.23234 0.22934 53 Ru 0.10573 0.13322 0.05956 54 Ru 0.00161 -0.00280 1.65564 55 Ru 0.00521 0.02989 -2.35955 56 Ru -0.08421 -0.17478 0.23159 57 Ru 0.00891 0.02036 -0.30462 58 Ru 0.02853 -0.11507 0.01952 59 Ru -0.03132 -0.05229 0.08597 60 Ru 0.09147 0.19760 0.44493 61 Ru 0.00090 -0.00383 1.63683 62 Ru -0.00882 -0.06410 -2.41398 63 Ru 0.01531 0.04355 -0.08611 64 Ru 0.02934 -0.08067 -0.34527 65 Ru 0.00532 0.01035 0.07367 66 Ru 0.02486 0.04302 0.16604 67 Ru 0.08639 0.05877 -0.00774 68 O 0.05836 0.09702 -0.00466 69 O -0.32882 0.93986 -0.11160 70 O 0.29918 0.27420 0.11882 71 O -0.06136 -0.02348 -0.15366 72 Ti -0.11327 -0.67127 -0.22814 73 Ti 0.20509 -0.06205 -0.01207 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O OTi O O O O O Ru O RuO ORu Ru Ru O O Ou O ORu O OOu ORu O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195057 -0.004562 20.129097 ( 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 0.013187 -0.088527 23.373545 ( 0.0000, 0.0000, 0.0000) 9 O 3.200741 -0.054955 22.745609 ( 0.0000, 0.0000, 0.0000) 10 O 1.244036 1.550339 21.430625 ( 0.0000, 0.0000, 0.0000) 11 O 5.180258 1.550097 21.392555 ( 0.0000, 0.0000, 0.0000) 12 O -0.036401 -0.074253 25.704723 ( 0.0000, 0.0000, 0.0000) 13 O 4.466083 1.498554 24.580308 ( 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 3.171823 3.091809 20.160271 ( 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 0.095737 3.096981 23.433248 ( 0.0000, 0.0000, 0.0000) 23 O 3.298414 3.113551 22.628275 ( 0.0000, 0.0000, 0.0000) 24 O 1.249328 4.657746 21.394549 ( 0.0000, 0.0000, 0.0000) 25 O 5.165633 4.667173 21.399950 ( 0.0000, 0.0000, 0.0000) 26 O -0.109825 2.915816 25.990937 ( 0.0000, 0.0000, 0.0000) 27 O 4.440555 4.746296 24.813826 ( 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 3.189486 6.231732 20.154552 ( 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 0.035363 6.197088 23.372445 ( 0.0000, 0.0000, 0.0000) 37 O 3.182045 6.228976 22.538880 ( 0.0000, 0.0000, 0.0000) 38 O 1.241298 7.767439 21.401045 ( 0.0000, 0.0000, 0.0000) 39 O 5.161058 7.766034 21.410590 ( 0.0000, 0.0000, 0.0000) 40 O 0.333907 6.032120 25.842078 ( 0.0000, 0.0000, 0.0000) 41 O 4.422466 7.589924 24.839239 ( 0.0000, 0.0000, 0.0000) 42 O 1.977304 7.670501 24.855059 ( 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 0.010867 -0.011607 21.423266 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208982 1.488332 21.414196 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196280 -0.164985 24.860339 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.031120 1.509188 24.708399 ( 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 0.016504 3.108769 21.426932 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206956 4.695232 21.387783 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.234885 2.974369 24.491907 ( 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 0.003880 6.217526 21.441052 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199227 7.774037 21.433083 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.016023 7.651618 24.703635 ( 0.0000, 0.0000, 0.0000) 68 O 3.415423 6.343730 27.215415 ( 0.0000, 0.0000, 0.0000) 69 O 2.334597 3.858567 25.711327 ( 0.0000, 0.0000, 0.0000) 70 O 3.173107 0.076086 26.533707 ( 0.0000, 0.0000, 0.0000) 71 O 1.988664 1.436055 24.593985 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.159853 6.158212 25.624347 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.170403 4.497341 24.974803 ( 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 19:11:13 -2.12 +inf -532.713745 3 1 iter: 2 19:12:08 -2.39 -2.63 -539.863341 3 1 iter: 3 19:13:03 -2.62 -1.69 -532.686382 3 1 iter: 4 19:13:58 -3.35 -2.90 -532.682903 3 1 iter: 5 19:14:53 -4.01 -2.95 -532.669348 3 1 iter: 6 19:15:48 -4.24 -3.26 -532.661280 3 1 iter: 7 19:16:42 -4.62 -3.43 -532.661619 3 1 iter: 8 19:17:37 -4.44 -3.51 -532.661192 3 1 iter: 9 19:18:32 -4.67 -3.59 -532.657453 2 1 iter: 10 19:19:27 -5.07 -3.48 -532.659784 2 1 iter: 11 19:20:22 -5.26 -3.55 -532.660790 3 1 iter: 12 19:21:17 -5.15 -3.57 -532.659994 3 1 iter: 13 19:22:11 -5.27 -3.93 -532.658248 2 1 iter: 14 19:23:06 -5.73 -3.86 -532.659553 2 1 iter: 15 19:24:01 -6.29 -4.14 -532.658944 2 1 iter: 16 19:24:56 -6.48 -4.13 -532.659277 2 1 iter: 17 19:25:51 -6.47 -4.29 -532.659409 2 1 iter: 18 19:26:46 -6.93 -4.32 -532.659274 2 1 iter: 19 19:27:41 -6.84 -4.44 -532.659074 2 1 iter: 20 19:28:36 -6.76 -4.40 -532.660191 2 1 iter: 21 19:29:31 -7.08 -4.14 -532.659618 2 1 iter: 22 19:30:25 -7.25 -4.51 -532.659531 2 1 iter: 23 19:31:21 -7.56 -4.66 -532.659624 2 1 Converged after 23 iterations. Dipole moment: (-57.655230, -24.759833, -0.512175) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +418.398396 Potential: -581.879300 External: +0.000000 XC: -392.580457 Entropy (-ST): -1.685318 Local: +24.244396 -------------------------- Free energy: -533.502283 Extrapolated: -532.659624 Dipole-layer corrected work functions: 5.684912, 7.238806 eV Fermi level: -6.46186 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57239 0.50083 0 337 -6.51924 0.42643 0 338 -6.43667 0.29158 0 339 -6.42016 0.26483 1 336 -6.52208 0.43078 1 337 -6.48575 0.37296 1 338 -6.44538 0.30593 1 339 -6.38794 0.21546 Gap: 0.033 eV Transition (v -> c): (s=0, k=2, n=337, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00079 0.00705 -0.30386 1 O 0.00470 0.00441 0.49254 2 O -0.45566 -0.00496 -0.66665 3 O 0.45959 -0.00290 -0.66367 4 O -0.01429 -0.01444 0.00222 5 O 0.02619 0.03523 0.28847 6 O 0.01179 0.02982 -0.07291 7 O -0.01454 0.00708 -0.10818 8 O -0.16074 -0.04772 0.10865 9 O 0.15769 0.00308 0.24573 10 O 0.05425 -0.13680 -0.01044 11 O -0.11891 -0.07208 0.28567 12 O 0.16761 -0.20482 -0.19106 13 O -0.19139 -0.00748 0.19348 14 O -0.00045 0.00059 -0.35648 15 O 0.02039 0.03146 0.43412 16 O -0.45616 -0.00436 -0.65725 17 O 0.45000 -0.00332 -0.65454 18 O 0.21076 -0.07592 -0.02221 19 O 0.01286 -0.02823 0.41585 20 O -0.04668 -0.03144 0.00030 21 O 0.04382 -0.01323 -0.03957 22 O -0.12521 0.03179 -0.07301 23 O -0.34270 0.21604 0.07672 24 O 0.03860 -0.00397 0.09609 25 O 0.01284 -0.12191 0.06007 26 O 0.04938 0.16258 -0.09659 27 O -0.38572 -0.47801 -0.21767 28 O -0.00868 0.00639 -0.33586 29 O -0.00413 0.00056 0.49602 30 O -0.45155 0.00897 -0.65706 31 O 0.45655 0.00600 -0.65659 32 O 0.09235 -0.06473 0.01119 33 O 0.01135 0.02285 0.35336 34 O 0.00802 -0.02193 -0.05109 35 O -0.01983 -0.00289 -0.05625 36 O 0.07639 0.22182 -0.10226 37 O -0.05295 -0.15990 -0.08366 38 O 0.02986 -0.02135 -0.03410 39 O -0.02179 0.02150 -0.06243 40 O -0.00058 -0.01163 0.27153 41 O 0.03926 0.06951 -0.07012 42 O 0.07192 -0.14382 -0.41721 43 O 0.00203 0.00342 1.44979 44 O 0.00155 0.00080 1.42189 45 O 0.00037 -0.00011 1.40336 46 Ru -0.00102 0.00752 1.62370 47 Ru -0.01483 0.01930 -2.40161 48 Ru -0.00694 0.05038 -0.15936 49 Ru -0.00943 0.04256 -0.30789 50 Ru -0.05026 -0.02571 0.17254 51 Ru 0.03417 0.01496 0.18087 52 Ru 0.06550 -0.22141 0.22801 53 Ru 0.12976 0.10737 0.07130 54 Ru 0.00180 -0.00276 1.65623 55 Ru 0.00602 0.02923 -2.35690 56 Ru -0.08570 -0.17299 0.21959 57 Ru 0.00635 0.02312 -0.29673 58 Ru 0.01704 -0.12002 0.02022 59 Ru -0.03649 -0.05478 0.07733 60 Ru 0.07728 0.22052 0.47948 61 Ru 0.00104 -0.00374 1.63711 62 Ru -0.00871 -0.06345 -2.41220 63 Ru 0.01485 0.03918 -0.09098 64 Ru 0.02887 -0.07893 -0.33763 65 Ru 0.00241 0.00753 0.05891 66 Ru 0.03457 0.07471 0.17275 67 Ru 0.06238 0.09143 -0.03194 68 O 0.04069 0.07646 -0.00848 69 O -0.30347 0.96952 -0.11657 70 O 0.30266 0.27736 0.12190 71 O -0.03364 -0.04383 -0.14960 72 Ti -0.20202 -0.70481 -0.16724 73 Ti 0.24110 -0.08982 -0.00337 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O OTi O O O O O Ru O RuO ORu Ru Ru O O Ou O ORu O OOu ORu O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194367 -0.005757 20.128101 ( 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 0.013110 -0.092892 23.375287 ( 0.0000, 0.0000, 0.0000) 9 O 3.199528 -0.055111 22.744204 ( 0.0000, 0.0000, 0.0000) 10 O 1.245184 1.550207 21.433304 ( 0.0000, 0.0000, 0.0000) 11 O 5.183402 1.549419 21.394278 ( 0.0000, 0.0000, 0.0000) 12 O -0.041150 -0.077747 25.707330 ( 0.0000, 0.0000, 0.0000) 13 O 4.465780 1.496953 24.576693 ( 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 3.172656 3.091582 20.158680 ( 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 0.098941 3.098802 23.435711 ( 0.0000, 0.0000, 0.0000) 23 O 3.303330 3.111625 22.623965 ( 0.0000, 0.0000, 0.0000) 24 O 1.251542 4.657257 21.395834 ( 0.0000, 0.0000, 0.0000) 25 O 5.167567 4.666297 21.401586 ( 0.0000, 0.0000, 0.0000) 26 O -0.118193 2.907378 25.996104 ( 0.0000, 0.0000, 0.0000) 27 O 4.445426 4.747193 24.819269 ( 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 3.189806 6.228784 20.154179 ( 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 0.033924 6.194970 23.374162 ( 0.0000, 0.0000, 0.0000) 37 O 3.182171 6.225961 22.539125 ( 0.0000, 0.0000, 0.0000) 38 O 1.242151 7.765502 21.400671 ( 0.0000, 0.0000, 0.0000) 39 O 5.161078 7.764668 21.412431 ( 0.0000, 0.0000, 0.0000) 40 O 0.342635 6.026564 25.842849 ( 0.0000, 0.0000, 0.0000) 41 O 4.419066 7.582523 24.840663 ( 0.0000, 0.0000, 0.0000) 42 O 1.976401 7.670800 24.865852 ( 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 0.012222 -0.013028 21.425779 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210953 1.487077 21.412012 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193841 -0.168351 24.859696 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.028489 1.507371 24.710992 ( 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 0.019227 3.108761 21.428622 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209321 4.693861 21.387495 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.236507 2.976850 24.485102 ( 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 0.004683 6.216868 21.443743 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199152 7.770814 21.432742 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.014415 7.646782 24.707816 ( 0.0000, 0.0000, 0.0000) 68 O 3.424269 6.341149 27.226476 ( 0.0000, 0.0000, 0.0000) 69 O 2.315968 3.881462 25.684331 ( 0.0000, 0.0000, 0.0000) 70 O 3.172312 0.080161 26.531562 ( 0.0000, 0.0000, 0.0000) 71 O 1.985749 1.439589 24.593068 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.151830 6.144859 25.638396 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.164944 4.491301 24.977566 ( 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 19:33:26 -2.09 +inf -533.356870 3 1 iter: 2 19:34:21 -1.54 -2.15 -597.503615 35 1 iter: 3 19:35:16 -1.93 -1.25 -537.135704 35 1 iter: 4 19:36:11 -2.09 -1.82 -532.741906 4 1 iter: 5 19:37:06 -2.85 -2.85 -532.735549 3 1 iter: 6 19:38:01 -3.42 -2.78 -532.703252 3 1 iter: 7 19:38:56 -3.59 -3.15 -532.692435 3 1 iter: 8 19:39:51 -4.29 -2.96 -532.702173 3 1 iter: 9 19:40:46 -4.31 -3.09 -532.699289 3 1 iter: 10 19:41:41 -4.29 -3.14 -532.688079 2 1 iter: 11 19:42:36 -4.63 -3.46 -532.692462 2 1 iter: 12 19:43:30 -4.84 -3.25 -532.687951 3 1 iter: 13 19:44:25 -4.91 -3.52 -532.683185 3 1 iter: 14 19:45:20 -5.39 -3.76 -532.685212 2 1 iter: 15 19:46:15 -5.32 -3.75 -532.683688 2 1 iter: 16 19:47:10 -5.43 -3.93 -532.682745 2 1 iter: 17 19:48:05 -5.92 -3.74 -532.684622 2 1 iter: 18 19:48:59 -6.01 -3.94 -532.683478 2 1 iter: 19 19:49:54 -6.42 -3.90 -532.683324 2 1 iter: 20 19:50:49 -6.13 -4.01 -532.684171 2 1 iter: 21 19:51:44 -6.55 -4.40 -532.684364 2 1 iter: 22 19:52:39 -6.68 -4.38 -532.684060 2 1 iter: 23 19:53:33 -6.86 -4.62 -532.684537 2 1 iter: 24 19:54:28 -7.34 -4.33 -532.684244 2 1 iter: 25 19:55:23 -7.42 -4.59 -532.684286 2 1 Converged after 25 iterations. Dipole moment: (-56.941074, -23.935522, -0.512389) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +416.929600 Potential: -580.725038 External: +0.000000 XC: -392.318847 Entropy (-ST): -1.687848 Local: +24.273923 -------------------------- Free energy: -533.528210 Extrapolated: -532.684286 Dipole-layer corrected work functions: 5.684661, 7.239206 eV Fermi level: -6.46193 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57169 0.49987 0 337 -6.51934 0.42647 0 338 -6.43893 0.29517 0 339 -6.41998 0.26442 1 336 -6.52225 0.43092 1 337 -6.48688 0.37470 1 338 -6.44556 0.30610 1 339 -6.38855 0.21623 Gap: 0.035 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00053 0.00700 -0.30111 1 O 0.00556 0.00528 0.49155 2 O -0.45506 -0.00490 -0.66757 3 O 0.45884 -0.00300 -0.66462 4 O -0.00765 -0.02035 0.02161 5 O 0.02898 0.03381 0.30823 6 O 0.01227 0.02778 -0.07252 7 O -0.01481 0.00722 -0.10753 8 O -0.16882 -0.02872 0.10896 9 O 0.15733 -0.02060 0.25920 10 O 0.05590 -0.14987 -0.03057 11 O -0.13359 -0.06899 0.27850 12 O 0.17359 -0.17219 -0.19328 13 O -0.21232 -0.01405 0.17879 14 O -0.00025 0.00066 -0.35442 15 O 0.02066 0.03179 0.43171 16 O -0.45570 -0.00430 -0.65819 17 O 0.44935 -0.00323 -0.65540 18 O 0.21419 -0.08577 -0.01337 19 O 0.01939 -0.02926 0.43180 20 O -0.04466 -0.03195 -0.00198 21 O 0.04265 -0.01413 -0.04062 22 O -0.14163 0.00183 -0.07657 23 O -0.37358 0.21736 0.08732 24 O 0.03914 -0.01056 0.09320 25 O 0.00654 -0.12553 0.05013 26 O 0.01141 0.15925 -0.06976 27 O -0.39344 -0.52027 -0.22462 28 O -0.00844 0.00547 -0.33268 29 O -0.00431 0.00034 0.49573 30 O -0.45095 0.00897 -0.65810 31 O 0.45576 0.00603 -0.65759 32 O 0.09760 -0.04741 0.01719 33 O 0.01309 0.01883 0.37117 34 O 0.00843 -0.02364 -0.05003 35 O -0.01992 -0.00570 -0.05510 36 O 0.09707 0.23454 -0.09777 37 O -0.05031 -0.14115 -0.08419 38 O 0.03524 -0.02033 -0.02839 39 O -0.02389 0.02627 -0.07973 40 O -0.06516 0.03573 0.30822 41 O 0.00998 0.10131 -0.05368 42 O 0.06083 -0.18712 -0.45425 43 O 0.00226 0.00345 1.44893 44 O 0.00174 0.00171 1.42146 45 O 0.00004 0.00014 1.40304 46 Ru -0.00088 0.00764 1.62530 47 Ru -0.01546 0.01922 -2.40064 48 Ru -0.00905 0.04619 -0.16484 49 Ru -0.01260 0.04045 -0.29907 50 Ru -0.05368 -0.02814 0.16386 51 Ru 0.03263 0.01411 0.19260 52 Ru 0.11396 -0.21231 0.22852 53 Ru 0.15393 0.07892 0.07887 54 Ru 0.00201 -0.00280 1.65800 55 Ru 0.00680 0.02821 -2.35631 56 Ru -0.08732 -0.17160 0.20781 57 Ru 0.00402 0.02522 -0.28805 58 Ru 0.00496 -0.12720 0.01546 59 Ru -0.04019 -0.06007 0.06276 60 Ru 0.08334 0.22950 0.53058 61 Ru 0.00119 -0.00397 1.63844 62 Ru -0.00854 -0.06289 -2.41221 63 Ru 0.01461 0.03521 -0.09476 64 Ru 0.02817 -0.07721 -0.32916 65 Ru 0.00008 0.00529 0.03883 66 Ru 0.04442 0.10348 0.17448 67 Ru 0.03491 0.12280 -0.05544 68 O -0.01590 0.04042 -0.07534 69 O -0.29420 0.97631 -0.14326 70 O 0.30494 0.27417 0.13222 71 O -0.00339 -0.05730 -0.14175 72 Ti -0.23118 -0.69354 -0.11073 73 Ti 0.27229 -0.13356 0.01100 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O OTi O O O O O Ru O RuO ORu Ru Ru O O Ou O ORu O OOu ORu O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193627 -0.006965 20.126936 ( 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 0.012775 -0.096886 23.376974 ( 0.0000, 0.0000, 0.0000) 9 O 3.198435 -0.055256 22.743103 ( 0.0000, 0.0000, 0.0000) 10 O 1.246458 1.549879 21.435890 ( 0.0000, 0.0000, 0.0000) 11 O 5.186422 1.548546 21.396023 ( 0.0000, 0.0000, 0.0000) 12 O -0.045869 -0.081004 25.710020 ( 0.0000, 0.0000, 0.0000) 13 O 4.465461 1.495183 24.573085 ( 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 3.173676 3.091323 20.157065 ( 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 0.101843 3.100161 23.437834 ( 0.0000, 0.0000, 0.0000) 23 O 3.307710 3.110017 22.619474 ( 0.0000, 0.0000, 0.0000) 24 O 1.253713 4.656719 21.397299 ( 0.0000, 0.0000, 0.0000) 25 O 5.169559 4.665312 21.403192 ( 0.0000, 0.0000, 0.0000) 26 O -0.127398 2.899176 26.001957 ( 0.0000, 0.0000, 0.0000) 27 O 4.450606 4.747788 24.824401 ( 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 3.190161 6.225879 20.153768 ( 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 0.032422 6.193291 23.375864 ( 0.0000, 0.0000, 0.0000) 37 O 3.182453 6.222829 22.539093 ( 0.0000, 0.0000, 0.0000) 38 O 1.243099 7.763551 21.400216 ( 0.0000, 0.0000, 0.0000) 39 O 5.161066 7.763428 21.414032 ( 0.0000, 0.0000, 0.0000) 40 O 0.350474 6.021292 25.844045 ( 0.0000, 0.0000, 0.0000) 41 O 4.415405 7.574858 24.842010 ( 0.0000, 0.0000, 0.0000) 42 O 1.975413 7.670956 24.876580 ( 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 0.013630 -0.014517 21.428299 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.213006 1.485654 21.409886 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191152 -0.171762 24.859427 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.025666 1.505676 24.713853 ( 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 0.021954 3.108570 21.430287 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.211660 4.692518 21.386945 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.238707 2.979498 24.478849 ( 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 0.005430 6.216233 21.446427 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199119 7.767675 21.432413 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.012660 7.641859 24.712064 ( 0.0000, 0.0000, 0.0000) 68 O 3.432608 6.338103 27.237506 ( 0.0000, 0.0000, 0.0000) 69 O 2.297360 3.904289 25.657263 ( 0.0000, 0.0000, 0.0000) 70 O 3.171799 0.084242 26.529790 ( 0.0000, 0.0000, 0.0000) 71 O 1.982735 1.443934 24.592027 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.143949 6.130745 25.652596 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.158437 4.484998 24.980363 ( 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 19:57:29 -2.08 +inf -533.488483 3 1 iter: 2 19:58:24 -1.46 -2.12 -605.976569 35 1 iter: 3 19:59:18 -1.91 -1.22 -539.201391 37 1 iter: 4 20:00:13 -1.98 -1.73 -532.779260 4 1 iter: 5 20:01:08 -2.79 -2.75 -532.757950 3 1 iter: 6 20:02:03 -3.27 -2.82 -532.730046 3 1 iter: 7 20:02:58 -3.47 -3.14 -532.725334 3 1 iter: 8 20:03:53 -4.19 -2.86 -532.723431 3 1 iter: 9 20:04:47 -4.23 -3.17 -532.725422 3 1 iter: 10 20:05:42 -4.25 -3.13 -532.713148 2 1 iter: 11 20:06:37 -4.59 -3.50 -532.718149 2 1 iter: 12 20:07:32 -4.78 -3.25 -532.714238 3 1 iter: 13 20:08:26 -4.91 -3.48 -532.710396 3 1 iter: 14 20:09:21 -5.18 -3.67 -532.709411 2 1 iter: 15 20:10:16 -5.33 -3.88 -532.710283 2 1 iter: 16 20:11:11 -5.42 -3.91 -532.708322 2 1 iter: 17 20:12:06 -6.03 -3.69 -532.709099 2 1 iter: 18 20:13:00 -6.09 -4.00 -532.708957 2 1 iter: 19 20:13:55 -6.45 -3.91 -532.708836 2 1 iter: 20 20:14:50 -6.39 -3.99 -532.708791 2 1 iter: 21 20:15:45 -6.36 -3.92 -532.709697 2 1 iter: 22 20:16:40 -6.72 -4.35 -532.709235 2 1 iter: 23 20:17:35 -6.44 -4.30 -532.709977 2 1 iter: 24 20:18:29 -6.91 -4.43 -532.710146 2 1 iter: 25 20:19:24 -6.92 -4.41 -532.710172 2 1 iter: 26 20:20:19 -7.45 -4.33 -532.710029 2 1 Converged after 26 iterations. Dipole moment: (-56.215844, -23.156207, -0.512484) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +415.475396 Potential: -579.595236 External: +0.000000 XC: -392.044496 Entropy (-ST): -1.689215 Local: +24.298914 -------------------------- Free energy: -533.554637 Extrapolated: -532.710029 Dipole-layer corrected work functions: 5.684978, 7.239809 eV Fermi level: -6.46239 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57127 0.49877 0 337 -6.51963 0.42621 0 338 -6.44155 0.29871 0 339 -6.42023 0.26408 1 336 -6.52280 0.43105 1 337 -6.48819 0.37609 1 338 -6.44606 0.30617 1 339 -6.38961 0.21712 Gap: 0.036 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00026 0.00683 -0.30474 1 O 0.00645 0.00610 0.48964 2 O -0.45511 -0.00484 -0.66769 3 O 0.45876 -0.00313 -0.66479 4 O -0.00172 -0.02513 0.04241 5 O 0.03200 0.03192 0.32364 6 O 0.01328 0.02580 -0.07438 7 O -0.01549 0.00743 -0.10901 8 O -0.17360 -0.00636 0.10657 9 O 0.15364 -0.04250 0.27008 10 O 0.06488 -0.16245 -0.04108 11 O -0.14756 -0.06750 0.27500 12 O 0.17214 -0.14669 -0.18786 13 O -0.22644 -0.01309 0.16262 14 O 0.00005 0.00070 -0.35888 15 O 0.02086 0.03208 0.42791 16 O -0.45590 -0.00428 -0.65823 17 O 0.44935 -0.00317 -0.65538 18 O 0.21848 -0.09559 -0.00959 19 O 0.02590 -0.03097 0.44445 20 O -0.04231 -0.03244 -0.00635 21 O 0.04131 -0.01507 -0.04346 22 O -0.15587 -0.02031 -0.06791 23 O -0.39525 0.21228 0.10734 24 O 0.03858 -0.01735 0.09326 25 O 0.00451 -0.12931 0.04175 26 O -0.00361 0.16798 -0.09907 27 O -0.40056 -0.56111 -0.21187 28 O -0.00813 0.00445 -0.33601 29 O -0.00444 0.00027 0.49423 30 O -0.45106 0.00902 -0.65830 31 O 0.45564 0.00611 -0.65773 32 O 0.10232 -0.02644 0.01981 33 O 0.01488 0.01461 0.38524 34 O 0.00939 -0.02532 -0.05134 35 O -0.02060 -0.00852 -0.05607 36 O 0.11916 0.25075 -0.09797 37 O -0.04519 -0.12388 -0.08307 38 O 0.04148 -0.01950 -0.02159 39 O -0.02505 0.02748 -0.08680 40 O -0.01836 0.04215 0.33444 41 O -0.01872 0.11648 -0.03186 42 O 0.05762 -0.23532 -0.51436 43 O 0.00246 0.00347 1.44879 44 O 0.00201 0.00256 1.42164 45 O -0.00030 0.00046 1.40354 46 Ru -0.00074 0.00775 1.62287 47 Ru -0.01609 0.01919 -2.40171 48 Ru -0.01152 0.04217 -0.17438 49 Ru -0.01595 0.03806 -0.29249 50 Ru -0.05946 -0.02617 0.15937 51 Ru 0.02872 0.01851 0.20926 52 Ru 0.16431 -0.20645 0.23376 53 Ru 0.17974 0.05429 0.08835 54 Ru 0.00219 -0.00295 1.65577 55 Ru 0.00754 0.02711 -2.35752 56 Ru -0.08833 -0.17046 0.19380 57 Ru 0.00151 0.02750 -0.28160 58 Ru -0.00757 -0.13282 0.01405 59 Ru -0.04522 -0.06524 0.05731 60 Ru 0.08152 0.24984 0.55625 61 Ru 0.00131 -0.00409 1.63585 62 Ru -0.00828 -0.06233 -2.41429 63 Ru 0.01429 0.03165 -0.10162 64 Ru 0.02758 -0.07517 -0.32268 65 Ru -0.00165 0.00235 0.02263 66 Ru 0.05353 0.13187 0.17597 67 Ru 0.00843 0.15805 -0.07273 68 O -0.02225 0.00425 -0.10157 69 O -0.30045 1.04807 -0.19518 70 O 0.30901 0.26998 0.14042 71 O 0.01529 -0.06914 -0.13818 72 Ti -0.19268 -0.64360 -0.14936 73 Ti 0.30448 -0.16666 0.02374 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O OTi O O O O O Ru O RuO ORu Ru Ru O O Ou O ORu O OOu ORu O O Ru O Ru ORu O O O O Ru Ou O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192888 -0.008172 20.125773 ( 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 0.012442 -0.100871 23.378658 ( 0.0000, 0.0000, 0.0000) 9 O 3.197340 -0.055407 22.742004 ( 0.0000, 0.0000, 0.0000) 10 O 1.247731 1.549550 21.438471 ( 0.0000, 0.0000, 0.0000) 11 O 5.189436 1.547675 21.397760 ( 0.0000, 0.0000, 0.0000) 12 O -0.050587 -0.084251 25.712712 ( 0.0000, 0.0000, 0.0000) 13 O 4.465144 1.493409 24.569470 ( 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 3.174692 3.091062 20.155452 ( 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 0.104744 3.101513 23.439958 ( 0.0000, 0.0000, 0.0000) 23 O 3.312089 3.108410 22.614986 ( 0.0000, 0.0000, 0.0000) 24 O 1.255882 4.656181 21.398761 ( 0.0000, 0.0000, 0.0000) 25 O 5.171549 4.664329 21.404793 ( 0.0000, 0.0000, 0.0000) 26 O -0.136597 2.890980 26.007802 ( 0.0000, 0.0000, 0.0000) 27 O 4.455778 4.748383 24.829537 ( 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 3.190515 6.222983 20.153357 ( 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 0.030928 6.191612 23.377565 ( 0.0000, 0.0000, 0.0000) 37 O 3.182737 6.219703 22.539060 ( 0.0000, 0.0000, 0.0000) 38 O 1.244047 7.761603 21.399761 ( 0.0000, 0.0000, 0.0000) 39 O 5.161053 7.762189 21.415628 ( 0.0000, 0.0000, 0.0000) 40 O 0.358326 6.016019 25.845243 ( 0.0000, 0.0000, 0.0000) 41 O 4.411746 7.567204 24.843364 ( 0.0000, 0.0000, 0.0000) 42 O 1.974422 7.671102 24.887294 ( 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 0.015036 -0.016005 21.430814 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.215056 1.484231 21.407762 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188467 -0.175172 24.859156 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.022850 1.503979 24.716716 ( 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 0.024676 3.108379 21.431951 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213996 4.691179 21.386394 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.240909 2.982139 24.472595 ( 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 0.006177 6.215598 21.449106 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199088 7.764541 21.432082 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.010902 7.636941 24.716308 ( 0.0000, 0.0000, 0.0000) 68 O 3.440946 6.335060 27.248534 ( 0.0000, 0.0000, 0.0000) 69 O 2.278757 3.927118 25.630192 ( 0.0000, 0.0000, 0.0000) 70 O 3.171284 0.088314 26.528021 ( 0.0000, 0.0000, 0.0000) 71 O 1.979728 1.448272 24.590988 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.136086 6.116664 25.666784 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.151935 4.478692 24.983160 ( 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 20:22:25 -2.08 +inf -533.684985 3 1 iter: 2 20:23:20 -1.38 -2.08 -620.029058 37 1 iter: 3 20:24:15 -1.87 -1.19 -542.606738 35 1 iter: 4 20:25:10 -1.85 -1.64 -532.814254 4 1 iter: 5 20:26:05 -2.71 -2.70 -532.806510 3 1 iter: 6 20:26:59 -3.15 -2.73 -532.760649 3 1 iter: 7 20:27:54 -3.29 -3.07 -532.763167 3 1 iter: 8 20:28:49 -3.97 -2.77 -532.743656 3 1 iter: 9 20:29:44 -4.07 -3.24 -532.753191 3 1 iter: 10 20:30:39 -4.15 -3.05 -532.735831 2 1 iter: 11 20:31:34 -4.45 -3.52 -532.739716 2 1 iter: 12 20:32:29 -4.63 -3.31 -532.738739 3 1 iter: 13 20:33:23 -4.77 -3.39 -532.734154 3 1 iter: 14 20:34:18 -5.01 -3.57 -532.732319 3 1 iter: 15 20:35:13 -5.23 -3.71 -532.734106 2 1 iter: 16 20:36:08 -5.32 -3.76 -532.731735 2 1 iter: 17 20:37:03 -5.77 -3.72 -532.731861 2 1 iter: 18 20:37:58 -5.91 -3.85 -532.732103 2 1 iter: 19 20:38:53 -6.25 -3.89 -532.731934 2 1 iter: 20 20:39:48 -6.27 -3.94 -532.731865 2 1 iter: 21 20:40:42 -6.27 -3.81 -532.733598 2 1 iter: 22 20:41:37 -6.47 -4.05 -532.732717 2 1 iter: 23 20:42:33 -6.23 -4.33 -532.732740 2 1 iter: 24 20:43:28 -6.41 -4.42 -532.733484 2 1 iter: 25 20:44:23 -6.72 -4.32 -532.733486 2 1 iter: 26 20:45:17 -7.06 -4.24 -532.733348 2 1 iter: 27 20:46:12 -7.22 -4.43 -532.733464 2 1 iter: 28 20:47:07 -7.23 -4.34 -532.733232 2 1 iter: 29 20:48:02 -7.42 -4.55 -532.733115 2 1 Converged after 29 iterations. Dipole moment: (-55.514961, -22.376884, -0.512643) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +414.046952 Potential: -578.477640 External: +0.000000 XC: -391.771510 Entropy (-ST): -1.690647 Local: +24.314407 -------------------------- Free energy: -533.578438 Extrapolated: -532.733115 Dipole-layer corrected work functions: 5.685272, 7.240588 eV Fermi level: -6.46293 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57102 0.49778 0 337 -6.51990 0.42580 0 338 -6.44424 0.30227 0 339 -6.42032 0.26337 1 336 -6.52348 0.43128 1 337 -6.48938 0.37715 1 338 -6.44683 0.30655 1 339 -6.39116 0.21860 Gap: 0.036 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00003 0.00665 -0.30583 1 O 0.00730 0.00701 0.48824 2 O -0.45550 -0.00469 -0.66781 3 O 0.45902 -0.00317 -0.66496 4 O 0.00369 -0.03168 0.06067 5 O 0.03511 0.03002 0.33848 6 O 0.01404 0.02389 -0.07607 7 O -0.01592 0.00771 -0.11030 8 O -0.17464 0.01233 0.10530 9 O 0.14928 -0.06333 0.27919 10 O 0.07929 -0.17402 -0.04673 11 O -0.16296 -0.06954 0.27151 12 O 0.18578 -0.12971 -0.19855 13 O -0.24119 -0.01016 0.14075 14 O 0.00030 0.00076 -0.36081 15 O 0.02103 0.03235 0.42485 16 O -0.45642 -0.00432 -0.65831 17 O 0.44971 -0.00319 -0.65541 18 O 0.22467 -0.10600 -0.00881 19 O 0.03244 -0.03268 0.45703 20 O -0.04024 -0.03299 -0.01054 21 O 0.04021 -0.01605 -0.04612 22 O -0.17699 -0.04245 -0.06269 23 O -0.40036 0.19397 0.10978 24 O 0.03535 -0.02230 0.09014 25 O 0.00529 -0.13376 0.02811 26 O -0.00003 0.19810 -0.11020 27 O -0.38560 -0.59588 -0.16862 28 O -0.00780 0.00336 -0.33684 29 O -0.00456 0.00007 0.49337 30 O -0.45155 0.00905 -0.65856 31 O 0.45585 0.00617 -0.65794 32 O 0.10652 -0.00323 0.02041 33 O 0.01669 0.01033 0.39873 34 O 0.01014 -0.02699 -0.05259 35 O -0.02107 -0.01139 -0.05697 36 O 0.14028 0.26970 -0.10232 37 O -0.03933 -0.10812 -0.08419 38 O 0.04834 -0.01635 -0.01614 39 O -0.02624 0.02804 -0.09107 40 O 0.01151 0.05034 0.33585 41 O -0.03563 0.15725 -0.01339 42 O 0.04019 -0.29478 -0.49582 43 O 0.00264 0.00357 1.44956 44 O 0.00226 0.00345 1.42260 45 O -0.00065 0.00066 1.40500 46 Ru -0.00060 0.00792 1.62310 47 Ru -0.01671 0.01936 -2.40287 48 Ru -0.01393 0.03818 -0.18279 49 Ru -0.01925 0.03591 -0.28566 50 Ru -0.06575 -0.02401 0.15226 51 Ru 0.02455 0.02226 0.22295 52 Ru 0.21651 -0.20081 0.23435 53 Ru 0.20297 0.03276 0.08890 54 Ru 0.00237 -0.00304 1.65612 55 Ru 0.00827 0.02593 -2.35886 56 Ru -0.08930 -0.16918 0.18062 57 Ru -0.00103 0.02966 -0.27491 58 Ru -0.02067 -0.13831 0.01086 59 Ru -0.05068 -0.06909 0.04989 60 Ru 0.07843 0.27563 0.58860 61 Ru 0.00143 -0.00434 1.63592 62 Ru -0.00796 -0.06190 -2.41638 63 Ru 0.01392 0.02811 -0.10733 64 Ru 0.02698 -0.07334 -0.31610 65 Ru -0.00362 -0.00043 0.00405 66 Ru 0.06279 0.15994 0.17437 67 Ru -0.01494 0.18918 -0.09463 68 O -0.05531 0.00268 -0.16686 69 O -0.31022 1.06282 -0.23753 70 O 0.31639 0.27456 0.15108 71 O 0.03620 -0.08427 -0.13029 72 Ti -0.18187 -0.63484 -0.22653 73 Ti 0.34028 -0.19248 0.03307 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ti Ru O OTi O O O O ORu O RuO ORu Ru Ru O O Ou O ORu O OOu ORu O O Ru O Ru ORu O O O O Ru Ou O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.192106 -0.009394 20.124609 ( 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 0.012035 -0.104747 23.380401 ( 0.0000, 0.0000, 0.0000) 9 O 3.196276 -0.055448 22.741044 ( 0.0000, 0.0000, 0.0000) 10 O 1.249226 1.549135 21.441241 ( 0.0000, 0.0000, 0.0000) 11 O 5.192389 1.546698 21.399884 ( 0.0000, 0.0000, 0.0000) 12 O -0.055129 -0.087531 25.715252 ( 0.0000, 0.0000, 0.0000) 13 O 4.464736 1.491691 24.565859 ( 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 3.175952 3.090766 20.153739 ( 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 0.107465 3.102847 23.441905 ( 0.0000, 0.0000, 0.0000) 23 O 3.316299 3.106878 22.610511 ( 0.0000, 0.0000, 0.0000) 24 O 1.258082 4.655634 21.400323 ( 0.0000, 0.0000, 0.0000) 25 O 5.173677 4.663227 21.406451 ( 0.0000, 0.0000, 0.0000) 26 O -0.145839 2.883244 26.013751 ( 0.0000, 0.0000, 0.0000) 27 O 4.461104 4.748660 24.835017 ( 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 3.190933 6.220003 20.152935 ( 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 0.029414 6.190182 23.379179 ( 0.0000, 0.0000, 0.0000) 37 O 3.183063 6.216306 22.539030 ( 0.0000, 0.0000, 0.0000) 38 O 1.245073 7.759620 21.399251 ( 0.0000, 0.0000, 0.0000) 39 O 5.161004 7.760925 21.417322 ( 0.0000, 0.0000, 0.0000) 40 O 0.366195 6.010643 25.846340 ( 0.0000, 0.0000, 0.0000) 41 O 4.408193 7.559673 24.844654 ( 0.0000, 0.0000, 0.0000) 42 O 1.973321 7.671023 24.898769 ( 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 0.016437 -0.017518 21.433479 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.217153 1.482850 21.405772 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185822 -0.178726 24.859053 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019885 1.502476 24.719600 ( 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 0.027460 3.108103 21.433646 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.216339 4.689731 21.385947 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.243189 2.985090 24.466895 ( 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 0.006918 6.214948 21.451825 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199064 7.761362 21.431804 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.009213 7.631981 24.720605 ( 0.0000, 0.0000, 0.0000) 68 O 3.448904 6.331869 27.258903 ( 0.0000, 0.0000, 0.0000) 69 O 2.260072 3.949868 25.603113 ( 0.0000, 0.0000, 0.0000) 70 O 3.171070 0.092749 26.526449 ( 0.0000, 0.0000, 0.0000) 71 O 1.976527 1.453043 24.589914 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.128134 6.101526 25.680016 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.144806 4.472359 24.985804 ( 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 20:50:08 -2.10 +inf -533.069759 3 1 iter: 2 20:51:03 -1.85 -2.31 -565.155593 4 1 iter: 3 20:51:58 -2.11 -1.39 -533.175740 4 1 iter: 4 20:52:53 -2.73 -2.36 -532.795854 3 1 iter: 5 20:53:48 -3.23 -2.92 -532.769118 3 1 iter: 6 20:54:42 -3.75 -3.12 -532.763265 3 1 iter: 7 20:55:37 -4.18 -3.32 -532.760387 3 1 iter: 8 20:56:33 -4.38 -3.37 -532.765227 3 1 iter: 9 20:57:28 -4.54 -3.22 -532.756485 2 1 iter: 10 20:58:23 -4.86 -3.58 -532.755426 2 1 iter: 11 20:59:17 -5.12 -3.61 -532.761754 3 1 iter: 12 21:00:12 -5.14 -3.34 -532.756878 2 1 iter: 13 21:01:07 -5.01 -3.80 -532.753666 3 1 iter: 14 21:02:02 -5.49 -3.55 -532.754392 3 1 iter: 15 21:02:57 -5.98 -3.67 -532.755005 2 1 iter: 16 21:03:51 -6.24 -4.04 -532.755331 2 1 iter: 17 21:04:46 -6.42 -4.16 -532.755033 2 1 iter: 18 21:05:41 -6.48 -4.00 -532.756036 2 1 iter: 19 21:06:36 -6.83 -4.27 -532.755605 2 1 iter: 20 21:07:31 -6.69 -4.36 -532.756109 2 1 iter: 21 21:08:25 -6.50 -4.38 -532.755780 2 1 iter: 22 21:09:20 -7.07 -4.76 -532.755995 2 1 iter: 23 21:10:15 -7.39 -4.48 -532.755758 2 1 iter: 24 21:11:11 -7.76 -4.85 -532.755809 2 1 Converged after 24 iterations. Dipole moment: (-54.859618, -21.617176, -0.513788) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +412.473100 Potential: -577.223423 External: +0.000000 XC: -391.483679 Entropy (-ST): -1.691101 Local: +24.323744 -------------------------- Free energy: -533.601360 Extrapolated: -532.755809 Dipole-layer corrected work functions: 5.685235, 7.244022 eV Fermi level: -6.46463 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57169 0.49648 0 337 -6.52113 0.42508 0 338 -6.44776 0.30529 0 339 -6.42159 0.26268 1 336 -6.52553 0.43180 1 337 -6.49152 0.37788 1 338 -6.44872 0.30688 1 339 -6.39385 0.22006 Gap: 0.037 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00028 0.00617 -0.30472 1 O 0.00815 0.00748 0.48692 2 O -0.45581 -0.00473 -0.66818 3 O 0.45918 -0.00342 -0.66539 4 O 0.00969 -0.04256 0.08316 5 O 0.03813 0.02839 0.35707 6 O 0.01484 0.02169 -0.07723 7 O -0.01643 0.00778 -0.11094 8 O -0.17284 0.02291 0.11207 9 O 0.14494 -0.08680 0.28728 10 O 0.09722 -0.18557 -0.04964 11 O -0.18431 -0.06973 0.26906 12 O 0.20808 -0.11764 -0.22187 13 O -0.26364 0.00346 0.12721 14 O 0.00046 0.00076 -0.36032 15 O 0.02104 0.03262 0.42176 16 O -0.45686 -0.00416 -0.65865 17 O 0.45001 -0.00301 -0.65569 18 O 0.23018 -0.11800 -0.00158 19 O 0.03896 -0.03492 0.47182 20 O -0.03820 -0.03341 -0.01401 21 O 0.03916 -0.01692 -0.04787 22 O -0.20452 -0.07368 -0.05990 23 O -0.38294 0.16574 0.12312 24 O 0.02710 -0.02334 0.08811 25 O 0.00380 -0.13670 0.01144 26 O 0.01986 0.20962 -0.11249 27 O -0.38932 -0.62575 -0.14189 28 O -0.00750 0.00252 -0.33549 29 O -0.00468 0.00020 0.49221 30 O -0.45195 0.00904 -0.65899 31 O 0.45597 0.00624 -0.65829 32 O 0.10808 0.02765 0.02146 33 O 0.01848 0.00598 0.41495 34 O 0.01072 -0.02868 -0.05329 35 O -0.02150 -0.01447 -0.05724 36 O 0.16336 0.28504 -0.10615 37 O -0.03639 -0.08743 -0.07972 38 O 0.05299 -0.00768 -0.00787 39 O -0.02615 0.03086 -0.09382 40 O -0.04778 0.10688 0.33790 41 O -0.05599 0.19898 -0.00638 42 O 0.03876 -0.35495 -0.52045 43 O 0.00280 0.00326 1.44825 44 O 0.00260 0.00438 1.42153 45 O -0.00106 0.00125 1.40436 46 Ru -0.00046 0.00771 1.62408 47 Ru -0.01725 0.01922 -2.40328 48 Ru -0.01632 0.03375 -0.19076 49 Ru -0.02239 0.03321 -0.27806 50 Ru -0.07013 -0.02341 0.14595 51 Ru 0.02103 0.02380 0.23550 52 Ru 0.27002 -0.19187 0.24144 53 Ru 0.22650 0.00688 0.09173 54 Ru 0.00255 -0.00311 1.65708 55 Ru 0.00894 0.02504 -2.35962 56 Ru -0.08962 -0.16771 0.16639 57 Ru -0.00354 0.03241 -0.26730 58 Ru -0.03188 -0.14484 0.00923 59 Ru -0.05470 -0.07433 0.04353 60 Ru 0.07261 0.29796 0.60377 61 Ru 0.00156 -0.00425 1.63672 62 Ru -0.00757 -0.06141 -2.41824 63 Ru 0.01344 0.02509 -0.11214 64 Ru 0.02660 -0.07107 -0.30867 65 Ru -0.00357 -0.00282 -0.01461 66 Ru 0.07231 0.18457 0.17521 67 Ru -0.03801 0.21497 -0.11401 68 O -0.04548 -0.05064 -0.25219 69 O -0.28844 1.02575 -0.22645 70 O 0.32160 0.29285 0.14888 71 O 0.06154 -0.10564 -0.11686 72 Ti -0.24877 -0.62378 -0.23930 73 Ti 0.36835 -0.21781 0.04839 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O Ti O OTi O 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 3.191179 -0.010614 20.123741 ( 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 0.011483 -0.108406 23.382457 ( 0.0000, 0.0000, 0.0000) 9 O 3.195328 -0.055043 22.740316 ( 0.0000, 0.0000, 0.0000) 10 O 1.251322 1.548556 21.444835 ( 0.0000, 0.0000, 0.0000) 11 O 5.195219 1.545545 21.403654 ( 0.0000, 0.0000, 0.0000) 12 O -0.059177 -0.090884 25.717494 ( 0.0000, 0.0000, 0.0000) 13 O 4.464065 1.490535 24.563118 ( 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 3.178011 3.090424 20.151874 ( 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 0.109852 3.104335 23.443215 ( 0.0000, 0.0000, 0.0000) 23 O 3.319786 3.105724 22.607019 ( 0.0000, 0.0000, 0.0000) 24 O 1.260506 4.655095 21.402199 ( 0.0000, 0.0000, 0.0000) 25 O 5.176197 4.661770 21.408552 ( 0.0000, 0.0000, 0.0000) 26 O -0.155406 2.876325 26.019345 ( 0.0000, 0.0000, 0.0000) 27 O 4.466153 4.747951 24.840552 ( 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 3.191545 6.216523 20.152646 ( 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 0.027751 6.189176 23.380631 ( 0.0000, 0.0000, 0.0000) 37 O 3.183319 6.212058 22.539352 ( 0.0000, 0.0000, 0.0000) 38 O 1.246279 7.757468 21.398634 ( 0.0000, 0.0000, 0.0000) 39 O 5.160819 7.759504 21.419557 ( 0.0000, 0.0000, 0.0000) 40 O 0.373279 6.005578 25.847255 ( 0.0000, 0.0000, 0.0000) 41 O 4.405031 7.551597 24.845531 ( 0.0000, 0.0000, 0.0000) 42 O 1.972968 7.670738 24.910575 ( 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 0.017905 -0.019169 21.436860 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.219465 1.481698 21.404257 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183487 -0.182725 24.859619 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.016214 1.501470 24.722686 ( 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 0.030613 3.107646 21.435529 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.218840 4.687771 21.386116 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.245194 2.988864 24.462456 ( 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 0.007661 6.214214 21.454748 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198979 7.757652 21.431822 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.008064 7.626796 24.725283 ( 0.0000, 0.0000, 0.0000) 68 O 3.456649 6.326393 27.268156 ( 0.0000, 0.0000, 0.0000) 69 O 2.241546 3.973099 25.576334 ( 0.0000, 0.0000, 0.0000) 70 O 3.171782 0.098303 26.525067 ( 0.0000, 0.0000, 0.0000) 71 O 1.972490 1.459073 24.588661 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.119373 6.083627 25.691776 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.136078 4.465845 24.987784 ( 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 21:13:16 -2.06 +inf -533.155372 3 1 iter: 2 21:14:11 -1.78 -2.28 -570.358536 4 1 iter: 3 21:15:06 -2.05 -1.36 -533.435625 4 1 iter: 4 21:16:01 -2.62 -2.26 -532.825816 3 1 iter: 5 21:16:56 -3.14 -2.91 -532.799281 3 1 iter: 6 21:17:51 -3.68 -3.07 -532.792178 3 1 iter: 7 21:18:46 -4.08 -3.28 -532.787755 2 1 iter: 8 21:19:41 -4.29 -3.34 -532.795368 3 1 iter: 9 21:20:36 -4.53 -3.14 -532.784028 2 1 iter: 10 21:21:31 -4.79 -3.55 -532.783387 2 1 iter: 11 21:22:26 -5.00 -3.61 -532.788952 2 1 iter: 12 21:23:21 -5.11 -3.31 -532.785133 3 1 iter: 13 21:24:16 -5.02 -3.61 -532.780910 3 1 iter: 14 21:25:11 -5.38 -3.53 -532.781637 3 1 iter: 15 21:26:06 -5.73 -3.69 -532.782135 2 1 iter: 16 21:27:01 -5.97 -4.01 -532.781878 2 1 iter: 17 21:27:55 -6.27 -3.87 -532.782331 2 1 iter: 18 21:28:51 -6.37 -4.08 -532.782847 2 1 iter: 19 21:29:46 -6.74 -4.29 -532.782302 2 1 iter: 20 21:30:41 -6.53 -4.19 -532.783084 2 1 iter: 21 21:31:36 -6.36 -4.38 -532.783691 2 1 iter: 22 21:32:31 -7.06 -4.02 -532.783256 2 1 iter: 23 21:33:25 -7.06 -4.28 -532.783132 2 1 iter: 24 21:34:21 -7.33 -4.36 -532.782993 2 1 iter: 25 21:35:16 -7.49 -4.47 -532.782808 2 1 Converged after 25 iterations. Dipole moment: (-54.309035, -20.916687, -0.514620) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +410.963539 Potential: -576.040487 External: +0.000000 XC: -391.190080 Entropy (-ST): -1.690756 Local: +24.329597 -------------------------- Free energy: -533.628187 Extrapolated: -532.782808 Dipole-layer corrected work functions: 5.685367, 7.246681 eV Fermi level: -6.46602 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57205 0.49516 0 337 -6.52203 0.42431 0 338 -6.45079 0.30799 0 339 -6.42235 0.26169 1 336 -6.52746 0.43262 1 337 -6.49299 0.37800 1 338 -6.45031 0.30720 1 339 -6.39663 0.22210 Gap: 0.036 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00067 0.00550 -0.30774 1 O 0.00918 0.00814 0.48560 2 O -0.45625 -0.00451 -0.66729 3 O 0.45945 -0.00346 -0.66458 4 O 0.01695 -0.05400 0.10382 5 O 0.04057 0.02711 0.37708 6 O 0.01565 0.01883 -0.07968 7 O -0.01691 0.00834 -0.11214 8 O -0.16612 0.01468 0.11114 9 O 0.13701 -0.11105 0.29536 10 O 0.11853 -0.19309 -0.05221 11 O -0.19309 -0.06951 0.26525 12 O 0.22038 -0.11002 -0.21988 13 O -0.28032 0.01108 0.10720 14 O 0.00074 0.00082 -0.36431 15 O 0.02065 0.03269 0.41798 16 O -0.45741 -0.00426 -0.65771 17 O 0.45043 -0.00306 -0.65479 18 O 0.23907 -0.13533 0.00533 19 O 0.04708 -0.03962 0.48688 20 O -0.03585 -0.03361 -0.01979 21 O 0.03794 -0.01844 -0.05060 22 O -0.22829 -0.08912 -0.03765 23 O -0.35802 0.13606 0.15444 24 O 0.01392 -0.02937 0.08152 25 O 0.00615 -0.14156 -0.00933 26 O 0.05071 0.21163 -0.12173 27 O -0.41965 -0.66490 -0.14148 28 O -0.00707 0.00124 -0.33834 29 O -0.00485 0.00006 0.49093 30 O -0.45258 0.00904 -0.65829 31 O 0.45623 0.00633 -0.65748 32 O 0.11088 0.05728 0.02150 33 O 0.01993 0.00024 0.42889 34 O 0.01077 -0.03018 -0.05405 35 O -0.02131 -0.01785 -0.05793 36 O 0.18155 0.29735 -0.10431 37 O -0.03304 -0.06428 -0.07774 38 O 0.05702 -0.00014 0.00154 39 O -0.02170 0.03023 -0.09480 40 O -0.08120 0.15653 0.37016 41 O -0.07544 0.24141 0.00855 42 O 0.04069 -0.41406 -0.58206 43 O 0.00289 0.00329 1.44787 44 O 0.00299 0.00527 1.42149 45 O -0.00153 0.00152 1.40505 46 Ru -0.00032 0.00789 1.62372 47 Ru -0.01775 0.01946 -2.40442 48 Ru -0.01923 0.03004 -0.19461 49 Ru -0.02587 0.02992 -0.27060 50 Ru -0.07459 -0.01885 0.13081 51 Ru 0.01560 0.02372 0.24840 52 Ru 0.32472 -0.17438 0.23552 53 Ru 0.26233 -0.03414 0.07950 54 Ru 0.00270 -0.00323 1.65675 55 Ru 0.00973 0.02364 -2.36113 56 Ru -0.08872 -0.16565 0.15103 57 Ru -0.00661 0.03478 -0.26043 58 Ru -0.05106 -0.15235 -0.00059 59 Ru -0.05704 -0.07166 0.02085 60 Ru 0.08797 0.28471 0.61361 61 Ru 0.00167 -0.00452 1.63618 62 Ru -0.00699 -0.06066 -2.42001 63 Ru 0.01330 0.02130 -0.11473 64 Ru 0.02599 -0.06768 -0.30124 65 Ru -0.00370 -0.00244 -0.04504 66 Ru 0.08409 0.21839 0.17262 67 Ru -0.07084 0.25522 -0.14016 68 O -0.03960 -0.11121 -0.30008 69 O -0.31992 1.07467 -0.22665 70 O 0.32492 0.33685 0.13935 71 O 0.07869 -0.11377 -0.08417 72 Ti -0.31415 -0.52929 -0.23438 73 Ti 0.36124 -0.23279 0.06821 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O Ti O OTi O O O O O Ru Ru 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 3.190255 -0.011809 20.123121 ( 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 0.011107 -0.112335 23.384580 ( 0.0000, 0.0000, 0.0000) 9 O 3.194258 -0.054534 22.739611 ( 0.0000, 0.0000, 0.0000) 10 O 1.253670 1.548050 21.448820 ( 0.0000, 0.0000, 0.0000) 11 O 5.198004 1.544463 21.408040 ( 0.0000, 0.0000, 0.0000) 12 O -0.062945 -0.094315 25.719670 ( 0.0000, 0.0000, 0.0000) 13 O 4.463403 1.489600 24.560645 ( 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 3.180385 3.089972 20.150005 ( 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 0.112251 3.106243 23.444521 ( 0.0000, 0.0000, 0.0000) 23 O 3.323364 3.104555 22.604363 ( 0.0000, 0.0000, 0.0000) 24 O 1.262919 4.654551 21.403974 ( 0.0000, 0.0000, 0.0000) 25 O 5.178851 4.660220 21.410653 ( 0.0000, 0.0000, 0.0000) 26 O -0.164221 2.869780 26.024619 ( 0.0000, 0.0000, 0.0000) 27 O 4.470043 4.746898 24.846012 ( 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 3.192228 6.212938 20.152457 ( 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 0.026157 6.188002 23.382025 ( 0.0000, 0.0000, 0.0000) 37 O 3.183446 6.207625 22.540023 ( 0.0000, 0.0000, 0.0000) 38 O 1.247506 7.755312 21.398024 ( 0.0000, 0.0000, 0.0000) 39 O 5.160624 7.757936 21.422093 ( 0.0000, 0.0000, 0.0000) 40 O 0.379801 6.000864 25.848043 ( 0.0000, 0.0000, 0.0000) 41 O 4.402662 7.543919 24.846294 ( 0.0000, 0.0000, 0.0000) 42 O 1.973051 7.670274 24.922220 ( 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 0.019372 -0.020812 21.440352 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.221767 1.480732 21.402953 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181420 -0.186878 24.860099 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.012574 1.500493 24.725514 ( 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 0.033778 3.107205 21.437352 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.221373 4.685759 21.386505 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.247081 2.992198 24.458594 ( 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 0.008429 6.213464 21.457539 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198864 7.753719 21.431940 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.007281 7.621568 24.730026 ( 0.0000, 0.0000, 0.0000) 68 O 3.464110 6.320028 27.276912 ( 0.0000, 0.0000, 0.0000) 69 O 2.222824 3.996877 25.550180 ( 0.0000, 0.0000, 0.0000) 70 O 3.172756 0.104644 26.523453 ( 0.0000, 0.0000, 0.0000) 71 O 1.968140 1.465197 24.587723 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.109889 6.066180 25.703022 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.127984 4.459559 24.989250 ( 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 21:37:22 -2.09 +inf -532.966209 3 1 iter: 2 21:38:17 -2.10 -2.45 -550.094267 3 1 iter: 3 21:39:12 -2.32 -1.52 -532.869597 4 1 iter: 4 21:40:07 -3.10 -2.75 -532.825210 3 1 iter: 5 21:41:02 -3.54 -3.08 -532.813705 3 1 iter: 6 21:41:57 -3.93 -3.24 -532.811713 3 1 iter: 7 21:42:51 -4.43 -3.18 -532.811409 3 1 iter: 8 21:43:46 -4.47 -3.33 -532.809252 3 1 iter: 9 21:44:41 -4.63 -3.49 -532.805680 2 1 iter: 10 21:45:36 -5.02 -3.49 -532.810928 3 1 iter: 11 21:46:31 -5.10 -3.41 -532.806375 3 1 iter: 12 21:47:26 -4.99 -3.72 -532.806264 3 1 iter: 13 21:48:21 -5.28 -3.73 -532.805386 3 1 iter: 14 21:49:16 -5.92 -3.92 -532.805588 2 1 iter: 15 21:50:11 -6.22 -3.88 -532.806591 2 1 iter: 16 21:51:06 -6.41 -4.16 -532.805697 2 1 iter: 17 21:52:01 -6.47 -3.98 -532.806493 2 1 iter: 18 21:52:56 -6.55 -4.34 -532.806866 2 1 iter: 19 21:53:51 -6.82 -4.25 -532.806248 2 1 iter: 20 21:54:46 -6.82 -4.33 -532.806563 2 1 iter: 21 21:55:41 -7.25 -4.62 -532.806533 2 1 iter: 22 21:56:36 -7.14 -4.60 -532.805929 2 1 iter: 23 21:57:31 -7.25 -4.12 -532.806451 2 1 iter: 24 21:58:25 -7.68 -4.76 -532.806538 2 1 Converged after 24 iterations. Dipole moment: (-53.858499, -20.212259, -0.516520) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +409.304938 Potential: -574.722467 External: +0.000000 XC: -390.891517 Entropy (-ST): -1.689665 Local: +24.347340 -------------------------- Free energy: -533.651370 Extrapolated: -532.806538 Dipole-layer corrected work functions: 5.684877, 7.251954 eV Fermi level: -6.46842 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57306 0.49339 0 337 -6.52379 0.42334 0 338 -6.45423 0.30974 0 339 -6.42411 0.26067 1 336 -6.53074 0.43397 1 337 -6.49530 0.37788 1 338 -6.45285 0.30745 1 339 -6.40038 0.22413 Gap: 0.035 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00090 0.00467 -0.30581 1 O 0.01012 0.00804 0.48587 2 O -0.45569 -0.00444 -0.66708 3 O 0.45871 -0.00369 -0.66450 4 O 0.02509 -0.06967 0.13013 5 O 0.04290 0.02700 0.40653 6 O 0.01668 0.01567 -0.08092 7 O -0.01755 0.00853 -0.11207 8 O -0.15631 0.00918 0.11802 9 O 0.13360 -0.14164 0.30228 10 O 0.12490 -0.19533 -0.06729 11 O -0.19835 -0.05762 0.24977 12 O 0.23422 -0.10324 -0.20932 13 O -0.30515 0.01669 0.10129 14 O 0.00087 0.00082 -0.36295 15 O 0.01990 0.03280 0.41598 16 O -0.45695 -0.00409 -0.65755 17 O 0.44985 -0.00285 -0.65464 18 O 0.24197 -0.15502 0.02786 19 O 0.05435 -0.04463 0.50669 20 O -0.03312 -0.03383 -0.02387 21 O 0.03642 -0.02003 -0.05176 22 O -0.25147 -0.12273 -0.02165 23 O -0.36403 0.11219 0.19793 24 O -0.00981 -0.03004 0.06782 25 O 0.00282 -0.14426 -0.02406 26 O 0.07650 0.23492 -0.13434 27 O -0.44776 -0.70638 -0.15991 28 O -0.00681 0.00033 -0.33617 29 O -0.00499 0.00050 0.49067 30 O -0.45218 0.00894 -0.65825 31 O 0.45545 0.00636 -0.65730 32 O 0.11156 0.09480 0.01860 33 O 0.02128 -0.00479 0.44895 34 O 0.01097 -0.03161 -0.05399 35 O -0.02137 -0.02128 -0.05732 36 O 0.20146 0.30168 -0.09771 37 O -0.03299 -0.02881 -0.07157 38 O 0.05637 0.01665 0.01377 39 O -0.01635 0.03861 -0.10235 40 O -0.10521 0.20589 0.40464 41 O -0.09860 0.31068 0.03556 42 O 0.02215 -0.48870 -0.55422 43 O 0.00296 0.00271 1.44736 44 O 0.00342 0.00636 1.42164 45 O -0.00206 0.00224 1.40566 46 Ru -0.00017 0.00744 1.62678 47 Ru -0.01805 0.01911 -2.40296 48 Ru -0.02198 0.02646 -0.19470 49 Ru -0.02899 0.02617 -0.26160 50 Ru -0.07645 -0.01707 0.12374 51 Ru 0.01472 0.02118 0.26162 52 Ru 0.38625 -0.15624 0.23321 53 Ru 0.28857 -0.07396 0.07995 54 Ru 0.00288 -0.00318 1.65978 55 Ru 0.01047 0.02279 -2.36056 56 Ru -0.08665 -0.16308 0.13692 57 Ru -0.00956 0.03790 -0.25188 58 Ru -0.06340 -0.16078 -0.00255 59 Ru -0.05542 -0.07679 0.00870 60 Ru 0.07639 0.30611 0.61379 61 Ru 0.00181 -0.00433 1.63911 62 Ru -0.00639 -0.05985 -2.42006 63 Ru 0.01301 0.01704 -0.11558 64 Ru 0.02581 -0.06356 -0.29222 65 Ru -0.00226 -0.00343 -0.06614 66 Ru 0.09545 0.24276 0.17589 67 Ru -0.10365 0.28356 -0.15958 68 O -0.14199 -0.12745 -0.40161 69 O -0.21984 0.97508 -0.19896 70 O 0.32262 0.36263 0.11324 71 O 0.12654 -0.14273 -0.04757 72 Ti -0.26164 -0.37467 -0.22509 73 Ti 0.35173 -0.25367 0.09473 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O Ti O O O Ti O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru 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 3.188648 -0.012636 20.124364 ( 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 0.010166 -0.116655 23.388336 ( 0.0000, 0.0000, 0.0000) 9 O 3.194157 -0.051062 22.740504 ( 0.0000, 0.0000, 0.0000) 10 O 1.258242 1.547244 21.456737 ( 0.0000, 0.0000, 0.0000) 11 O 5.200896 1.543332 21.421782 ( 0.0000, 0.0000, 0.0000) 12 O -0.064260 -0.098758 25.720968 ( 0.0000, 0.0000, 0.0000) 13 O 4.461577 1.489939 24.562929 ( 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 3.187076 3.088852 20.147908 ( 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 0.114313 3.111630 23.443161 ( 0.0000, 0.0000, 0.0000) 23 O 3.320817 3.107599 22.609208 ( 0.0000, 0.0000, 0.0000) 24 O 1.266393 4.654138 21.406438 ( 0.0000, 0.0000, 0.0000) 25 O 5.183347 4.656669 21.415598 ( 0.0000, 0.0000, 0.0000) 26 O -0.171650 2.869383 26.026543 ( 0.0000, 0.0000, 0.0000) 27 O 4.466730 4.739732 24.849465 ( 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 3.194102 6.205905 20.153178 ( 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 0.024487 6.187250 23.383017 ( 0.0000, 0.0000, 0.0000) 37 O 3.182185 6.198128 22.543727 ( 0.0000, 0.0000, 0.0000) 38 O 1.249436 7.752185 21.396740 ( 0.0000, 0.0000, 0.0000) 39 O 5.159655 7.755481 21.427376 ( 0.0000, 0.0000, 0.0000) 40 O 0.384975 5.995524 25.848626 ( 0.0000, 0.0000, 0.0000) 41 O 4.405017 7.535655 24.845139 ( 0.0000, 0.0000, 0.0000) 42 O 1.976760 7.669277 24.936527 ( 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 0.021027 -0.023213 21.448044 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.225164 1.481412 21.404580 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180787 -0.194597 24.862986 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.006289 1.502260 24.728931 ( 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 0.038976 3.105996 21.439911 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.224582 4.681258 21.390808 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.247000 2.996962 24.463063 ( 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 0.009390 6.212355 21.461231 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198254 7.746310 21.434174 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.010585 7.614932 24.736548 ( 0.0000, 0.0000, 0.0000) 68 O 3.465125 6.303478 27.279016 ( 0.0000, 0.0000, 0.0000) 69 O 2.205464 4.024724 25.527306 ( 0.0000, 0.0000, 0.0000) 70 O 3.178929 0.117493 26.521853 ( 0.0000, 0.0000, 0.0000) 71 O 1.960270 1.476080 24.586398 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.099997 6.039956 25.708937 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.117368 4.453517 24.984563 ( 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 22:00:32 -1.88 +inf -533.058706 3 1 iter: 2 22:01:27 -1.96 -2.39 -554.100272 3 1 iter: 3 22:02:22 -2.22 -1.47 -533.004073 4 1 iter: 4 22:03:16 -2.98 -2.53 -532.887921 3 1 iter: 5 22:04:11 -3.41 -2.94 -532.867767 3 1 iter: 6 22:05:06 -3.84 -3.06 -532.860791 3 1 iter: 7 22:06:01 -4.34 -3.20 -532.860572 3 1 iter: 8 22:06:56 -4.34 -3.27 -532.857518 2 1 iter: 9 22:07:51 -4.40 -3.41 -532.854791 2 1 iter: 10 22:08:46 -4.79 -3.36 -532.868475 3 1 iter: 11 22:09:41 -4.92 -3.13 -532.856246 3 1 iter: 12 22:10:36 -4.92 -3.45 -532.857428 3 1 iter: 13 22:11:31 -5.06 -3.66 -532.855540 3 1 iter: 14 22:12:25 -5.68 -3.88 -532.855642 2 1 iter: 15 22:13:20 -5.93 -3.93 -532.855039 2 1 iter: 16 22:14:15 -6.34 -3.91 -532.856513 2 1 iter: 17 22:15:10 -6.23 -3.77 -532.854662 2 1 iter: 18 22:16:05 -6.40 -3.95 -532.855245 2 1 iter: 19 22:16:59 -6.32 -4.13 -532.855246 2 1 iter: 20 22:17:54 -6.30 -4.32 -532.854987 2 1 iter: 21 22:18:49 -6.46 -4.26 -532.855204 2 1 iter: 22 22:19:44 -6.56 -4.47 -532.856028 2 1 iter: 23 22:20:43 -6.87 -4.01 -532.855015 2 1 iter: 24 22:21:38 -7.41 -4.48 -532.855249 2 1 Converged after 24 iterations. Dipole moment: (-53.856083, -19.640881, -0.515336) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +407.951757 Potential: -573.668247 External: +0.000000 XC: -390.653598 Entropy (-ST): -1.688090 Local: +24.358885 -------------------------- Free energy: -533.699294 Extrapolated: -532.855249 Dipole-layer corrected work functions: 5.685549, 7.249034 eV Fermi level: -6.46729 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57016 0.49111 0 337 -6.52320 0.42416 0 338 -6.45412 0.31141 0 339 -6.42157 0.25843 1 336 -6.53156 0.43690 1 337 -6.49323 0.37632 1 338 -6.45155 0.30715 1 339 -6.40180 0.22792 Gap: 0.033 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00159 0.00279 -0.30649 1 O 0.01193 0.00799 0.48848 2 O -0.45627 -0.00386 -0.66812 3 O 0.45899 -0.00364 -0.66591 4 O 0.04851 -0.08273 0.18054 5 O 0.04235 0.03043 0.45814 6 O 0.01727 0.00982 -0.08755 7 O -0.01685 0.00939 -0.11431 8 O -0.13228 -0.02719 0.13210 9 O 0.12039 -0.19145 0.30314 10 O 0.08103 -0.18830 -0.10612 11 O -0.17358 -0.02138 0.17094 12 O 0.22576 -0.08412 -0.16805 13 O -0.30010 0.01103 0.06260 14 O 0.00083 0.00095 -0.36564 15 O 0.01698 0.03175 0.41253 16 O -0.45777 -0.00458 -0.65891 17 O 0.45062 -0.00309 -0.65645 18 O 0.22305 -0.19218 0.07884 19 O 0.06423 -0.05912 0.53271 20 O -0.02934 -0.03413 -0.03474 21 O 0.03553 -0.02438 -0.05483 22 O -0.26212 -0.14589 0.04386 23 O -0.34874 0.04770 0.19169 24 O -0.04225 -0.04344 0.04305 25 O -0.01014 -0.13343 -0.04350 26 O 0.07029 0.26185 -0.11534 27 O -0.28016 -0.73257 -0.13266 28 O -0.00618 -0.00161 -0.33646 29 O -0.00577 0.00088 0.48999 30 O -0.45320 0.00889 -0.65983 31 O 0.45576 0.00658 -0.65874 32 O 0.10564 0.14605 0.01249 33 O 0.02109 -0.01440 0.47081 34 O 0.00825 -0.03260 -0.05427 35 O -0.01873 -0.02601 -0.05513 36 O 0.23009 0.28534 -0.05977 37 O -0.01097 0.03741 -0.05879 38 O 0.04939 0.03119 0.03894 39 O -0.00125 0.04727 -0.11267 40 O -0.10912 0.22846 0.42624 41 O -0.15463 0.38322 0.08181 42 O -0.02558 -0.57538 -0.59671 43 O 0.00283 0.00333 1.44311 44 O 0.00431 0.00720 1.41937 45 O -0.00283 0.00208 1.40448 46 Ru -0.00002 0.00792 1.62739 47 Ru -0.01821 0.01931 -2.40746 48 Ru -0.02874 0.02787 -0.16659 49 Ru -0.03345 0.01647 -0.25214 50 Ru -0.07735 -0.00476 0.07936 51 Ru 0.00915 0.01290 0.28257 52 Ru 0.49163 -0.06457 0.16695 53 Ru 0.35104 -0.19862 0.03130 54 Ru 0.00290 -0.00342 1.66027 55 Ru 0.01189 0.02070 -2.36621 56 Ru -0.07558 -0.15687 0.12459 57 Ru -0.01595 0.04111 -0.24318 58 Ru -0.09673 -0.15897 -0.02149 59 Ru -0.04647 -0.05837 -0.05169 60 Ru 0.11388 0.26000 0.49827 61 Ru 0.00203 -0.00486 1.63919 62 Ru -0.00494 -0.05773 -2.42369 63 Ru 0.01460 0.00556 -0.10286 64 Ru 0.02611 -0.05146 -0.28028 65 Ru -0.00151 -0.00265 -0.12621 66 Ru 0.11979 0.29634 0.16082 67 Ru -0.18019 0.38080 -0.20709 68 O -0.14345 -0.16694 -0.35320 69 O -0.30569 0.92230 -0.13414 70 O 0.28519 0.31884 0.08969 71 O 0.19593 -0.22117 0.01225 72 Ti -0.20392 -0.16468 -0.26808 73 Ti 0.25289 -0.22761 0.16974 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O Ti O O O Ti O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru 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 3.186760 -0.013230 20.126784 ( 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 0.008571 -0.122122 23.393805 ( 0.0000, 0.0000, 0.0000) 9 O 3.195965 -0.045892 22.744326 ( 0.0000, 0.0000, 0.0000) 10 O 1.263552 1.545844 21.466541 ( 0.0000, 0.0000, 0.0000) 11 O 5.203720 1.542131 21.441234 ( 0.0000, 0.0000, 0.0000) 12 O -0.061972 -0.105353 25.721312 ( 0.0000, 0.0000, 0.0000) 13 O 4.459004 1.490958 24.570474 ( 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 3.197405 3.086179 20.146831 ( 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 0.114579 3.118289 23.439765 ( 0.0000, 0.0000, 0.0000) 23 O 3.312795 3.113326 22.617642 ( 0.0000, 0.0000, 0.0000) 24 O 1.269166 4.653697 21.409100 ( 0.0000, 0.0000, 0.0000) 25 O 5.188889 4.651417 21.422045 ( 0.0000, 0.0000, 0.0000) 26 O -0.177885 2.875608 26.027398 ( 0.0000, 0.0000, 0.0000) 27 O 4.462292 4.726773 24.849795 ( 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 6.197533 20.153911 ( 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 0.022754 6.188002 23.383354 ( 0.0000, 0.0000, 0.0000) 37 O 3.180676 6.185675 22.548139 ( 0.0000, 0.0000, 0.0000) 38 O 1.251657 7.748968 21.394971 ( 0.0000, 0.0000, 0.0000) 39 O 5.158413 7.753144 21.433673 ( 0.0000, 0.0000, 0.0000) 40 O 0.385813 5.990702 25.849539 ( 0.0000, 0.0000, 0.0000) 41 O 4.410995 7.528346 24.842047 ( 0.0000, 0.0000, 0.0000) 42 O 1.982951 7.665904 24.950561 ( 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 0.022773 -0.025922 21.458094 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.229450 1.482301 21.409051 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.182090 -0.203963 24.867677 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000612 1.504294 24.731660 ( 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 0.044880 3.103472 21.442285 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.228012 4.676199 21.395690 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.247944 3.002356 24.470909 ( 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 0.010294 6.211320 21.464335 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197820 7.737727 21.438004 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.016168 7.608634 24.743122 ( 0.0000, 0.0000, 0.0000) 68 O 3.461668 6.281611 27.279334 ( 0.0000, 0.0000, 0.0000) 69 O 2.185080 4.053927 25.509095 ( 0.0000, 0.0000, 0.0000) 70 O 3.190205 0.134565 26.520987 ( 0.0000, 0.0000, 0.0000) 71 O 1.950970 1.489655 24.585166 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.089927 6.007442 25.709785 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.105511 4.449632 24.976571 ( 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 22:23:43 -1.74 +inf -532.991647 3 1 iter: 2 22:24:38 -2.32 -2.64 -538.193203 3 1 iter: 3 22:25:33 -2.80 -1.72 -532.962521 3 1 iter: 4 22:26:28 -3.27 -2.70 -532.914832 3 1 iter: 5 22:27:23 -3.80 -3.11 -532.916041 3 1 iter: 6 22:28:18 -4.11 -3.14 -532.911588 3 1 iter: 7 22:29:13 -4.31 -3.12 -532.909549 3 1 iter: 8 22:30:08 -4.31 -3.22 -532.909016 3 1 iter: 9 22:31:03 -4.54 -3.34 -532.908258 3 1 iter: 10 22:31:58 -4.76 -3.11 -532.907756 2 1 iter: 11 22:32:53 -4.73 -3.44 -532.911171 3 1 iter: 12 22:33:47 -4.91 -3.38 -532.906482 3 1 iter: 13 22:34:42 -5.41 -3.63 -532.906514 3 1 iter: 14 22:35:37 -5.90 -3.85 -532.906779 2 1 iter: 15 22:36:32 -5.84 -3.78 -532.905426 2 1 iter: 16 22:37:27 -6.27 -3.75 -532.906198 2 1 iter: 17 22:38:21 -6.25 -3.99 -532.906431 2 1 iter: 18 22:39:16 -6.18 -4.07 -532.905458 2 1 iter: 19 22:40:11 -6.30 -3.98 -532.905815 2 1 iter: 20 22:41:06 -6.44 -4.08 -532.906019 2 1 iter: 21 22:42:01 -6.69 -4.42 -532.905841 2 1 iter: 22 22:42:55 -6.93 -4.40 -532.905977 2 1 iter: 23 22:43:50 -7.31 -4.61 -532.906150 2 1 iter: 24 22:44:45 -7.76 -4.60 -532.905913 2 1 Converged after 24 iterations. Dipole moment: (-54.279823, -18.901701, -0.518581) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +406.525701 Potential: -572.569543 External: +0.000000 XC: -390.393054 Entropy (-ST): -1.684661 Local: +24.373314 -------------------------- Free energy: -533.748244 Extrapolated: -532.905913 Dipole-layer corrected work functions: 5.685500, 7.258830 eV Fermi level: -6.47217 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57348 0.48909 0 337 -6.52920 0.42589 0 338 -6.45988 0.31289 0 339 -6.42481 0.25585 1 336 -6.53882 0.44048 1 337 -6.49669 0.37400 1 338 -6.45632 0.30698 1 339 -6.40912 0.23161 Gap: 0.030 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00235 -0.00093 -0.30841 1 O 0.01423 0.00653 0.49548 2 O -0.45663 -0.00319 -0.66710 3 O 0.45892 -0.00369 -0.66559 4 O 0.08625 -0.09335 0.24611 5 O 0.03899 0.03818 0.52347 6 O 0.01816 0.00167 -0.09500 7 O -0.01589 0.01247 -0.11410 8 O -0.08907 -0.03519 0.12747 9 O 0.09881 -0.25550 0.30387 10 O 0.01628 -0.17277 -0.17610 11 O -0.15646 -0.04664 0.06927 12 O 0.21804 -0.01718 -0.12295 13 O -0.28242 0.00925 0.01299 14 O 0.00100 0.00136 -0.36930 15 O 0.01190 0.03116 0.41158 16 O -0.45820 -0.00482 -0.65812 17 O 0.45110 -0.00290 -0.65656 18 O 0.15703 -0.21667 0.13413 19 O 0.07635 -0.08399 0.56253 20 O -0.02530 -0.03416 -0.04705 21 O 0.03513 -0.03202 -0.05448 22 O -0.27195 -0.18844 0.12802 23 O -0.34170 -0.04204 0.23446 24 O -0.05439 -0.06406 -0.00563 25 O -0.06598 -0.08755 -0.07717 26 O 0.07732 0.23786 -0.14415 27 O -0.14652 -0.72848 -0.09335 28 O -0.00525 -0.00337 -0.33779 29 O -0.00690 0.00146 0.49166 30 O -0.45409 0.00847 -0.65958 31 O 0.45578 0.00651 -0.65835 32 O 0.09469 0.18255 0.01399 33 O 0.01819 -0.02514 0.49325 34 O 0.00475 -0.03303 -0.05214 35 O -0.01486 -0.03142 -0.05052 36 O 0.26356 0.25837 -0.01988 37 O 0.01035 0.14187 0.00563 38 O 0.03741 0.04523 0.07300 39 O 0.02158 0.05563 -0.13177 40 O -0.13952 0.30109 0.44918 41 O -0.24025 0.41853 0.12456 42 O 0.00711 -0.63782 -0.57060 43 O 0.00246 0.00330 1.44200 44 O 0.00550 0.00855 1.42038 45 O -0.00375 0.00243 1.40630 46 Ru 0.00010 0.00699 1.62965 47 Ru -0.01791 0.01927 -2.40638 48 Ru -0.03696 0.03117 -0.11944 49 Ru -0.03842 0.00311 -0.23729 50 Ru -0.07664 0.00234 0.00314 51 Ru -0.00602 -0.00066 0.29036 52 Ru 0.59917 0.05163 0.09709 53 Ru 0.42834 -0.28497 0.02387 54 Ru 0.00283 -0.00298 1.66215 55 Ru 0.01360 0.01993 -2.36663 56 Ru -0.05680 -0.15486 0.12441 57 Ru -0.02379 0.04556 -0.23433 58 Ru -0.14435 -0.13418 -0.03674 59 Ru -0.03106 -0.05197 -0.11318 60 Ru 0.08162 0.21524 0.42127 61 Ru 0.00224 -0.00470 1.64102 62 Ru -0.00285 -0.05625 -2.42333 63 Ru 0.01790 -0.00530 -0.08704 64 Ru 0.02580 -0.03490 -0.26480 65 Ru -0.00292 -0.00315 -0.18926 66 Ru 0.14410 0.36247 0.13164 67 Ru -0.28057 0.46240 -0.25125 68 O -0.14844 -0.20085 -0.44845 69 O -0.36756 0.85065 -0.17236 70 O 0.24580 0.23254 0.04400 71 O 0.26976 -0.35227 0.06220 72 Ti -0.11493 -0.01652 -0.17158 73 Ti 0.14913 -0.24224 0.29078 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ou O Ti O O O Ti O O O Ru Ru O Ru ORu O Ru O O O Ru O Ru 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 3.185197 -0.013141 20.131590 ( 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 0.007309 -0.128848 23.401043 ( 0.0000, 0.0000, 0.0000) 9 O 3.200329 -0.039311 22.752143 ( 0.0000, 0.0000, 0.0000) 10 O 1.268181 1.544358 21.477462 ( 0.0000, 0.0000, 0.0000) 11 O 5.206317 1.539718 21.466873 ( 0.0000, 0.0000, 0.0000) 12 O -0.053572 -0.113890 25.720240 ( 0.0000, 0.0000, 0.0000) 13 O 4.455955 1.493337 24.586145 ( 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 3.210814 3.081613 20.148054 ( 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 0.112262 3.126299 23.434282 ( 0.0000, 0.0000, 0.0000) 23 O 3.297553 3.121576 22.632539 ( 0.0000, 0.0000, 0.0000) 24 O 1.271035 4.653015 21.410394 ( 0.0000, 0.0000, 0.0000) 25 O 5.193898 4.645315 21.429490 ( 0.0000, 0.0000, 0.0000) 26 O -0.180930 2.889877 26.024982 ( 0.0000, 0.0000, 0.0000) 27 O 4.455588 4.707011 24.845289 ( 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 3.200280 6.187581 20.154779 ( 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 0.021192 6.189980 23.382480 ( 0.0000, 0.0000, 0.0000) 37 O 3.178821 6.171405 22.554921 ( 0.0000, 0.0000, 0.0000) 38 O 1.253722 7.746111 21.393015 ( 0.0000, 0.0000, 0.0000) 39 O 5.157153 7.751145 21.440880 ( 0.0000, 0.0000, 0.0000) 40 O 0.378794 5.988832 25.849941 ( 0.0000, 0.0000, 0.0000) 41 O 4.422618 7.523119 24.836762 ( 0.0000, 0.0000, 0.0000) 42 O 1.994774 7.659676 24.964375 ( 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 0.024355 -0.028850 21.469789 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.234233 1.483323 21.417322 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187716 -0.214290 24.873744 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006590 1.506858 24.733054 ( 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 0.050576 3.100055 21.444012 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.231457 4.670713 21.401128 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.247773 3.007403 24.481362 ( 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 0.010893 6.210458 21.465731 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197679 7.728555 21.443647 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.024906 7.603288 24.748577 ( 0.0000, 0.0000, 0.0000) 68 O 3.452240 6.255574 27.274968 ( 0.0000, 0.0000, 0.0000) 69 O 2.160451 4.083270 25.498089 ( 0.0000, 0.0000, 0.0000) 70 O 3.208047 0.154636 26.519995 ( 0.0000, 0.0000, 0.0000) 71 O 1.941040 1.502320 24.584374 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.081975 5.968486 25.705404 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.094914 4.449284 24.964995 ( 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 22:46:58 -1.59 +inf -533.568412 4 1 iter: 2 22:47:53 -1.59 -2.22 -578.717719 30 1 iter: 3 22:48:48 -1.93 -1.35 -533.218922 33 1 iter: 4 22:49:42 -2.48 -2.42 -533.012718 4 1 iter: 5 22:50:37 -3.24 -2.65 -532.968183 3 1 iter: 6 22:51:32 -3.54 -2.90 -532.958605 3 1 iter: 7 22:52:27 -4.04 -3.07 -532.953645 3 1 iter: 8 22:53:21 -3.99 -3.09 -532.947494 3 1 iter: 9 22:54:16 -4.12 -3.26 -532.947085 2 1 iter: 10 22:55:11 -4.40 -3.32 -532.950376 3 1 iter: 11 22:56:06 -4.52 -3.06 -532.944331 3 1 iter: 12 22:57:01 -4.51 -3.35 -532.976911 3 1 iter: 13 22:57:55 -4.73 -2.90 -532.948093 3 1 iter: 14 22:58:51 -5.12 -3.47 -532.946694 2 1 iter: 15 22:59:46 -5.50 -3.57 -532.945839 2 1 iter: 16 23:00:41 -5.59 -3.73 -532.944717 2 1 iter: 17 23:01:36 -5.97 -3.82 -532.944578 3 1 iter: 18 23:02:30 -6.17 -3.85 -532.946069 3 1 iter: 19 23:03:25 -5.91 -3.76 -532.944357 2 1 iter: 20 23:04:20 -6.13 -3.83 -532.944895 2 1 iter: 21 23:05:15 -6.37 -4.14 -532.944708 2 1 iter: 22 23:06:10 -6.76 -4.13 -532.944922 2 1 iter: 23 23:07:05 -7.01 -4.24 -532.944808 2 1 iter: 24 23:07:59 -6.85 -4.18 -532.945498 2 1 iter: 25 23:08:54 -6.80 -4.09 -532.944499 2 1 iter: 26 23:09:49 -6.93 -3.99 -532.945017 2 1 iter: 27 23:10:44 -7.41 -4.43 -532.944869 2 1 Converged after 27 iterations. Dipole moment: (-55.408134, -17.967296, -0.523529) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +405.693540 Potential: -571.943681 External: +0.000000 XC: -390.239479 Entropy (-ST): -1.679977 Local: +24.384740 -------------------------- Free energy: -533.784857 Extrapolated: -532.944869 Dipole-layer corrected work functions: 5.685644, 7.273985 eV Fermi level: -6.47981 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58015 0.48782 0 337 -6.53839 0.42826 0 338 -6.46794 0.31357 0 339 -6.43076 0.25318 1 336 -6.54933 0.44475 1 337 -6.50242 0.37085 1 338 -6.46423 0.30742 1 339 -6.41879 0.23467 Gap: 0.025 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00301 -0.00594 -0.31003 1 O 0.01672 0.00472 0.50722 2 O -0.45689 -0.00184 -0.66648 3 O 0.45860 -0.00311 -0.66605 4 O 0.13006 -0.09890 0.29493 5 O 0.03237 0.04991 0.58485 6 O 0.01891 -0.00770 -0.10121 7 O -0.01400 0.01759 -0.10866 8 O -0.03733 0.00054 0.07400 9 O 0.06573 -0.35084 0.28994 10 O -0.00601 -0.19483 -0.20974 11 O -0.14116 0.00846 0.00324 12 O 0.19401 0.11299 -0.05883 13 O -0.26942 0.04550 -0.08469 14 O 0.00133 0.00193 -0.37317 15 O 0.00525 0.03071 0.41326 16 O -0.45821 -0.00553 -0.65777 17 O 0.45126 -0.00305 -0.65753 18 O 0.07221 -0.21792 0.14334 19 O 0.08620 -0.11862 0.59013 20 O -0.02163 -0.03559 -0.05773 21 O 0.03534 -0.04400 -0.04840 22 O -0.26274 -0.23327 0.22971 23 O -0.23644 -0.19534 0.19671 24 O -0.04701 -0.08646 -0.05305 25 O -0.09440 -0.08504 -0.09023 26 O 0.08319 0.14992 -0.17295 27 O -0.11887 -0.70358 -0.07844 28 O -0.00407 -0.00502 -0.33871 29 O -0.00819 0.00142 0.49482 30 O -0.45481 0.00780 -0.65993 31 O 0.45558 0.00623 -0.65868 32 O 0.09083 0.26800 0.03252 33 O 0.01165 -0.03566 0.51021 34 O 0.00061 -0.03197 -0.04548 35 O -0.00981 -0.03585 -0.04020 36 O 0.30276 0.22135 0.01632 37 O 0.00327 0.28374 0.01428 38 O 0.03318 0.05177 0.11491 39 O 0.02925 0.04562 -0.14363 40 O -0.18650 0.40083 0.47234 41 O -0.37278 0.50575 0.15448 42 O -0.05666 -0.69017 -0.59957 43 O 0.00189 0.00481 1.43969 44 O 0.00687 0.00982 1.41981 45 O -0.00472 0.00162 1.40692 46 Ru 0.00013 0.00648 1.63065 47 Ru -0.01692 0.02005 -2.40530 48 Ru -0.04582 0.04040 -0.04723 49 Ru -0.04308 -0.01276 -0.22021 50 Ru -0.07618 0.00662 -0.08327 51 Ru -0.04078 -0.01179 0.28726 52 Ru 0.69654 0.15701 0.02595 53 Ru 0.50165 -0.33483 0.06050 54 Ru 0.00254 -0.00223 1.66267 55 Ru 0.01553 0.01921 -2.36754 56 Ru -0.02957 -0.15784 0.14636 57 Ru -0.03227 0.04836 -0.22839 58 Ru -0.20347 -0.08819 -0.03588 59 Ru -0.02337 -0.04629 -0.14391 60 Ru -0.02809 0.16096 0.43541 61 Ru 0.00245 -0.00531 1.64137 62 Ru -0.00034 -0.05508 -2.42207 63 Ru 0.02270 -0.02019 -0.06734 64 Ru 0.02501 -0.01347 -0.24932 65 Ru -0.00304 -0.01309 -0.24033 66 Ru 0.16392 0.42237 0.08338 67 Ru -0.38589 0.53964 -0.27868 68 O -0.19433 -0.28809 -0.47225 69 O -0.27449 0.73637 -0.25754 70 O 0.21745 0.18720 -0.00864 71 O 0.32761 -0.41371 0.14494 72 Ti -0.03434 0.36942 -0.05189 73 Ti 0.10818 -0.30299 0.43273 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O Ti O O O Ti O O O Ru RuO O Ru ORu O Ru O O O Ru O Ru 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 3.185793 -0.011597 20.136063 ( 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 0.007478 -0.130317 23.403875 ( 0.0000, 0.0000, 0.0000) 9 O 3.205226 -0.036384 22.760249 ( 0.0000, 0.0000, 0.0000) 10 O 1.267990 1.543154 21.480612 ( 0.0000, 0.0000, 0.0000) 11 O 5.205361 1.539222 21.481025 ( 0.0000, 0.0000, 0.0000) 12 O -0.041674 -0.116397 25.717067 ( 0.0000, 0.0000, 0.0000) 13 O 4.454575 1.496551 24.601212 ( 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 3.217491 3.078257 20.151491 ( 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 0.107332 3.129860 23.430087 ( 0.0000, 0.0000, 0.0000) 23 O 3.283601 3.126922 22.645249 ( 0.0000, 0.0000, 0.0000) 24 O 1.269712 4.652757 21.408493 ( 0.0000, 0.0000, 0.0000) 25 O 5.193776 4.642306 21.432515 ( 0.0000, 0.0000, 0.0000) 26 O -0.172662 2.907391 26.018458 ( 0.0000, 0.0000, 0.0000) 27 O 4.446136 4.692582 24.834563 ( 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 3.202285 6.184925 20.155627 ( 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 0.022020 6.192893 23.380138 ( 0.0000, 0.0000, 0.0000) 37 O 3.177203 6.167323 22.558851 ( 0.0000, 0.0000, 0.0000) 38 O 1.253638 7.746655 21.392624 ( 0.0000, 0.0000, 0.0000) 39 O 5.156694 7.751531 21.442848 ( 0.0000, 0.0000, 0.0000) 40 O 0.361606 5.995052 25.849794 ( 0.0000, 0.0000, 0.0000) 41 O 4.433967 7.529849 24.831445 ( 0.0000, 0.0000, 0.0000) 42 O 2.003557 7.654649 24.961761 ( 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 0.023873 -0.029306 21.473624 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.234889 1.484422 21.425546 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194781 -0.216550 24.877145 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005275 1.510130 24.731167 ( 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 0.050307 3.098447 21.443159 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.231253 4.669420 21.404165 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.244746 3.006319 24.493332 ( 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 0.010468 6.210718 21.463169 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198074 7.726721 21.447633 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.031753 7.605745 24.747223 ( 0.0000, 0.0000, 0.0000) 68 O 3.437519 6.244543 27.264142 ( 0.0000, 0.0000, 0.0000) 69 O 2.159763 4.079940 25.518933 ( 0.0000, 0.0000, 0.0000) 70 O 3.221946 0.162893 26.520262 ( 0.0000, 0.0000, 0.0000) 71 O 1.938708 1.503088 24.585836 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.086224 5.959837 25.690819 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.096824 4.456659 24.957343 ( 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 23:12:50 -1.95 +inf -533.899528 4 1 iter: 2 23:13:45 -1.49 -2.15 -600.513291 37 1 iter: 3 23:14:40 -1.75 -1.26 -533.153945 36 1 iter: 4 23:15:35 -2.47 -2.53 -533.029859 3 1 iter: 5 23:16:30 -3.12 -2.70 -532.993618 3 1 iter: 6 23:17:24 -3.47 -2.93 -532.981531 3 1 iter: 7 23:18:19 -3.86 -3.12 -532.976176 3 1 iter: 8 23:19:14 -3.97 -3.28 -532.973961 3 1 iter: 9 23:20:09 -4.25 -3.48 -532.975325 2 1 iter: 10 23:21:04 -4.72 -3.43 -532.987135 2 1 iter: 11 23:21:59 -4.63 -2.92 -532.973531 3 1 iter: 12 23:22:54 -4.75 -3.53 -532.981524 3 1 iter: 13 23:23:49 -5.03 -3.26 -532.975443 3 1 iter: 14 23:24:44 -5.35 -3.59 -532.974055 2 1 iter: 15 23:25:39 -5.76 -3.87 -532.973888 2 1 iter: 16 23:26:33 -6.03 -3.94 -532.973630 2 1 iter: 17 23:27:28 -6.03 -4.02 -532.972845 2 1 iter: 18 23:28:23 -6.43 -3.94 -532.973391 2 1 iter: 19 23:29:18 -6.57 -4.25 -532.972858 2 1 iter: 20 23:30:12 -6.72 -4.17 -532.973216 2 1 iter: 21 23:31:07 -6.61 -4.41 -532.973259 2 1 iter: 22 23:32:03 -6.89 -4.43 -532.973195 2 1 iter: 23 23:32:58 -7.03 -4.56 -532.973009 2 1 iter: 24 23:33:53 -6.96 -4.14 -532.973332 2 1 iter: 25 23:34:47 -7.60 -4.59 -532.973152 2 1 Converged after 25 iterations. Dipole moment: (-56.904575, -17.966959, -0.525484) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +406.041770 Potential: -572.205414 External: +0.000000 XC: -390.337643 Entropy (-ST): -1.678704 Local: +24.367487 -------------------------- Free energy: -533.812504 Extrapolated: -532.973152 Dipole-layer corrected work functions: 5.685642, 7.279914 eV Fermi level: -6.48278 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58443 0.48953 0 337 -6.54356 0.43163 0 338 -6.47084 0.31347 0 339 -6.43350 0.25282 1 336 -6.55324 0.44614 1 337 -6.50473 0.36978 1 338 -6.46770 0.30825 1 339 -6.42110 0.23368 Gap: 0.023 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00309 -0.00826 -0.31112 1 O 0.01691 0.00258 0.51619 2 O -0.45705 -0.00212 -0.66594 3 O 0.45855 -0.00357 -0.66616 4 O 0.14902 -0.10384 0.27388 5 O 0.02486 0.05785 0.61869 6 O 0.01882 -0.01141 -0.10645 7 O -0.01220 0.01996 -0.10655 8 O -0.00439 0.05925 0.03115 9 O 0.02431 -0.41283 0.24559 10 O -0.01139 -0.19550 -0.23121 11 O -0.13501 0.02096 -0.10367 12 O 0.12813 0.21847 0.01058 13 O -0.23247 0.07555 -0.16638 14 O 0.00142 0.00114 -0.37292 15 O 0.00125 0.02994 0.41960 16 O -0.45827 -0.00560 -0.65757 17 O 0.45150 -0.00293 -0.65823 18 O 0.02592 -0.21080 0.15884 19 O 0.08327 -0.13653 0.59571 20 O -0.02210 -0.03705 -0.06028 21 O 0.03755 -0.05068 -0.04245 22 O -0.22336 -0.26038 0.29430 23 O -0.17332 -0.23142 0.07796 24 O -0.03687 -0.08306 -0.06304 25 O -0.10309 -0.06491 -0.10890 26 O 0.04427 -0.00202 -0.18516 27 O 0.02285 -0.58818 -0.07284 28 O -0.00382 -0.00387 -0.33783 29 O -0.00947 0.00233 0.49820 30 O -0.45502 0.00804 -0.65991 31 O 0.45553 0.00661 -0.65892 32 O 0.07848 0.31143 0.05015 33 O 0.00526 -0.03712 0.50707 34 O -0.00278 -0.02920 -0.04234 35 O -0.00580 -0.03470 -0.03427 36 O 0.31902 0.19018 0.03014 37 O 0.00300 0.34608 -0.00767 38 O 0.04369 0.04519 0.12696 39 O 0.02193 0.03112 -0.15009 40 O -0.15157 0.40415 0.47505 41 O -0.45388 0.42175 0.20162 42 O -0.04624 -0.70696 -0.58342 43 O 0.00156 0.00562 1.43750 44 O 0.00734 0.00837 1.41876 45 O -0.00489 0.00245 1.40602 46 Ru 0.00001 0.00565 1.63124 47 Ru -0.01600 0.01960 -2.40293 48 Ru -0.04699 0.04954 0.00727 49 Ru -0.04224 -0.01862 -0.21591 50 Ru -0.07013 0.00706 -0.12222 51 Ru -0.05723 -0.01328 0.25534 52 Ru 0.68532 0.18331 -0.02929 53 Ru 0.48284 -0.32230 0.10209 54 Ru 0.00214 -0.00260 1.66238 55 Ru 0.01640 0.02060 -2.36386 56 Ru -0.01565 -0.16570 0.18136 57 Ru -0.03373 0.04776 -0.23314 58 Ru -0.20616 -0.06879 -0.02461 59 Ru -0.02283 -0.06628 -0.14070 60 Ru -0.11893 0.14324 0.41722 61 Ru 0.00247 -0.00412 1.64107 62 Ru 0.00085 -0.05483 -2.41944 63 Ru 0.02625 -0.02196 -0.05371 64 Ru 0.02445 -0.00374 -0.24838 65 Ru -0.00237 -0.02571 -0.24294 66 Ru 0.15746 0.43642 0.06607 67 Ru -0.39469 0.54449 -0.28535 68 O -0.16366 -0.21375 -0.48431 69 O -0.26726 0.66398 -0.30002 70 O 0.11987 0.12442 -0.01456 71 O 0.37093 -0.45796 0.16933 72 Ti -0.08478 0.50696 0.02699 73 Ti 0.07340 -0.33660 0.49104 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru Ti O OTi O O O O ORu O RuO ORu Ru Ru O O ORu O O Ru O OOu ORu O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.187862 -0.009929 20.138605 ( 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 0.008583 -0.128723 23.403635 ( 0.0000, 0.0000, 0.0000) 9 O 3.209707 -0.037746 22.768010 ( 0.0000, 0.0000, 0.0000) 10 O 1.264710 1.541825 21.477772 ( 0.0000, 0.0000, 0.0000) 11 O 5.202544 1.539134 21.483768 ( 0.0000, 0.0000, 0.0000) 12 O -0.029751 -0.115278 25.714060 ( 0.0000, 0.0000, 0.0000) 13 O 4.454459 1.499724 24.613014 ( 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 3.218967 3.075522 20.156378 ( 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 0.101019 3.128476 23.428487 ( 0.0000, 0.0000, 0.0000) 23 O 3.274173 3.128544 22.650995 ( 0.0000, 0.0000, 0.0000) 24 O 1.266132 4.652735 21.405019 ( 0.0000, 0.0000, 0.0000) 25 O 5.190257 4.641725 21.431537 ( 0.0000, 0.0000, 0.0000) 26 O -0.160686 2.921884 26.012701 ( 0.0000, 0.0000, 0.0000) 27 O 4.440805 4.684128 24.821231 ( 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 3.202973 6.188129 20.155944 ( 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 0.024030 6.196749 23.377174 ( 0.0000, 0.0000, 0.0000) 37 O 3.176581 6.171029 22.558811 ( 0.0000, 0.0000, 0.0000) 38 O 1.252464 7.749388 21.393297 ( 0.0000, 0.0000, 0.0000) 39 O 5.156966 7.753606 21.440405 ( 0.0000, 0.0000, 0.0000) 40 O 0.339415 6.006105 25.850639 ( 0.0000, 0.0000, 0.0000) 41 O 4.441763 7.541461 24.827621 ( 0.0000, 0.0000, 0.0000) 42 O 2.009300 7.649172 24.951101 ( 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 0.022416 -0.028366 21.471604 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.233119 1.484254 21.432119 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201076 -0.213537 24.878304 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000525 1.512808 24.728356 ( 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 0.046287 3.097701 21.440953 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.228969 4.671069 21.403851 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.241380 3.002486 24.501750 ( 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 0.009474 6.211620 21.458592 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199033 7.730464 21.450025 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.035473 7.612402 24.741911 ( 0.0000, 0.0000, 0.0000) 68 O 3.424199 6.247684 27.253871 ( 0.0000, 0.0000, 0.0000) 69 O 2.168756 4.060108 25.552487 ( 0.0000, 0.0000, 0.0000) 70 O 3.230939 0.162826 26.521233 ( 0.0000, 0.0000, 0.0000) 71 O 1.942155 1.495861 24.588757 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.095047 5.969376 25.674794 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.104435 4.466967 24.955977 ( 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 23:36:53 -1.90 +inf -533.596214 4 1 iter: 2 23:37:48 -1.67 -2.25 -578.079871 36 1 iter: 3 23:38:43 -1.96 -1.35 -533.227989 34 1 iter: 4 23:39:38 -2.53 -2.46 -533.051990 4 1 iter: 5 23:40:33 -3.29 -2.76 -533.020330 3 1 iter: 6 23:41:28 -3.58 -3.05 -533.014333 3 1 iter: 7 23:42:23 -4.14 -3.24 -533.011339 3 1 iter: 8 23:43:18 -4.12 -3.19 -533.012074 3 1 iter: 9 23:44:13 -4.45 -3.25 -533.007262 2 1 iter: 10 23:45:08 -4.69 -3.45 -533.009298 2 1 iter: 11 23:46:03 -4.83 -3.57 -533.007577 3 1 iter: 12 23:46:58 -4.95 -3.47 -533.008720 3 1 iter: 13 23:47:53 -5.25 -3.71 -533.007006 3 1 iter: 14 23:48:48 -5.56 -3.81 -533.008717 2 1 iter: 15 23:49:43 -6.04 -3.73 -533.007761 2 1 iter: 16 23:50:38 -6.32 -3.97 -533.007502 2 1 iter: 17 23:51:33 -6.30 -4.15 -533.007302 2 1 iter: 18 23:52:28 -6.53 -4.09 -533.007491 2 1 iter: 19 23:53:23 -6.36 -4.26 -533.006791 2 1 iter: 20 23:54:18 -6.88 -3.95 -533.007298 2 1 iter: 21 23:55:12 -6.86 -4.41 -533.007214 2 1 iter: 22 23:56:08 -6.72 -4.48 -533.006970 2 1 iter: 23 23:57:03 -6.88 -4.17 -533.007166 2 1 iter: 24 23:57:58 -7.23 -4.60 -533.007295 2 1 iter: 25 23:58:53 -7.42 -4.46 -533.007240 2 1 Converged after 25 iterations. Dipole moment: (-58.403293, -18.337146, -0.525933) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +406.223982 Potential: -572.315448 External: +0.000000 XC: -390.427726 Entropy (-ST): -1.677904 Local: +24.350904 -------------------------- Free energy: -533.846192 Extrapolated: -533.007240 Dipole-layer corrected work functions: 5.685653, 7.281289 eV Fermi level: -6.48347 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58740 0.49248 0 337 -6.54558 0.43365 0 338 -6.47043 0.31164 0 339 -6.43520 0.25441 1 336 -6.55330 0.44520 1 337 -6.50559 0.37005 1 338 -6.46929 0.30973 1 339 -6.41957 0.23031 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=337, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=338, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00265 -0.00863 -0.31132 1 O 0.01567 0.00167 0.52134 2 O -0.45699 -0.00226 -0.66544 3 O 0.45849 -0.00347 -0.66599 4 O 0.14222 -0.09575 0.23812 5 O 0.01907 0.06096 0.60884 6 O 0.01930 -0.00964 -0.10710 7 O -0.01134 0.02115 -0.10389 8 O 0.00296 0.10245 0.00305 9 O -0.00305 -0.36364 0.18642 10 O 0.02757 -0.16588 -0.20474 11 O -0.13485 0.01912 -0.12235 12 O 0.10658 0.26279 0.02241 13 O -0.19001 0.07811 -0.17910 14 O 0.00137 0.00033 -0.37201 15 O -0.00008 0.03067 0.42590 16 O -0.45795 -0.00563 -0.65701 17 O 0.45128 -0.00299 -0.65824 18 O 0.00062 -0.17960 0.12141 19 O 0.07237 -0.14315 0.58023 20 O -0.02593 -0.03879 -0.05361 21 O 0.04153 -0.05333 -0.03427 22 O -0.19539 -0.25381 0.29342 23 O -0.16549 -0.24722 0.08423 24 O -0.00082 -0.07697 -0.03866 25 O -0.09351 -0.03777 -0.11216 26 O -0.00202 -0.06252 -0.19771 27 O 0.06624 -0.47651 -0.03422 28 O -0.00393 -0.00226 -0.33726 29 O -0.01019 0.00179 0.49978 30 O -0.45472 0.00807 -0.65955 31 O 0.45542 0.00654 -0.65891 32 O 0.06439 0.28110 0.06273 33 O 0.00008 -0.03236 0.48383 34 O -0.00278 -0.02646 -0.04152 35 O -0.00479 -0.03059 -0.03124 36 O 0.30703 0.16834 0.03369 37 O 0.00744 0.31092 -0.01078 38 O 0.06842 0.01787 0.11667 39 O 0.01999 0.01318 -0.14477 40 O -0.10171 0.34728 0.45488 41 O -0.47715 0.29696 0.19178 42 O -0.03531 -0.64117 -0.54804 43 O 0.00131 0.00653 1.43872 44 O 0.00708 0.00689 1.41889 45 O -0.00456 0.00226 1.40605 46 Ru -0.00017 0.00530 1.63072 47 Ru -0.01516 0.02052 -2.40240 48 Ru -0.04343 0.05571 0.03260 49 Ru -0.03912 -0.01655 -0.22049 50 Ru -0.06811 0.00817 -0.11515 51 Ru -0.06601 -0.01273 0.21634 52 Ru 0.61058 0.13281 -0.05063 53 Ru 0.41098 -0.26316 0.14488 54 Ru 0.00175 -0.00252 1.66142 55 Ru 0.01657 0.02213 -2.36144 56 Ru -0.00975 -0.17805 0.22201 57 Ru -0.03122 0.04482 -0.24439 58 Ru -0.18296 -0.05514 0.01302 59 Ru -0.04231 -0.08144 -0.10592 60 Ru -0.18905 0.18542 0.38992 61 Ru 0.00234 -0.00369 1.64011 62 Ru 0.00105 -0.05651 -2.41878 63 Ru 0.02881 -0.01443 -0.04913 64 Ru 0.02342 -0.00346 -0.25688 65 Ru -0.00341 -0.03859 -0.20722 66 Ru 0.13550 0.42052 0.04955 67 Ru -0.35503 0.50398 -0.26020 68 O -0.03646 -0.18927 -0.50878 69 O -0.18352 0.77347 -0.45105 70 O 0.10855 0.09353 0.02817 71 O 0.36716 -0.42751 0.12355 72 Ti -0.15552 0.37701 0.13357 73 Ti 0.10947 -0.39499 0.45869 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru Ti O OTi O O O O ORu O RuO ORu Ru Ru O O ORu O ORu O OOu ORu O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.191352 -0.009193 20.140303 ( 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 0.011484 -0.130429 23.404024 ( 0.0000, 0.0000, 0.0000) 9 O 3.214360 -0.042891 22.778227 ( 0.0000, 0.0000, 0.0000) 10 O 1.260603 1.539640 21.474460 ( 0.0000, 0.0000, 0.0000) 11 O 5.201089 1.538151 21.484695 ( 0.0000, 0.0000, 0.0000) 12 O -0.015604 -0.115691 25.713091 ( 0.0000, 0.0000, 0.0000) 13 O 4.454680 1.504053 24.625922 ( 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 3.220006 3.070867 20.162584 ( 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 0.093323 3.124649 23.431206 ( 0.0000, 0.0000, 0.0000) 23 O 3.269408 3.123804 22.651794 ( 0.0000, 0.0000, 0.0000) 24 O 1.262402 4.651988 21.400652 ( 0.0000, 0.0000, 0.0000) 25 O 5.185528 4.641148 21.429268 ( 0.0000, 0.0000, 0.0000) 26 O -0.152263 2.931321 26.012736 ( 0.0000, 0.0000, 0.0000) 27 O 4.442717 4.674850 24.806072 ( 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 3.203798 6.192794 20.155835 ( 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 0.025805 6.201346 23.374251 ( 0.0000, 0.0000, 0.0000) 37 O 3.176707 6.177254 22.556625 ( 0.0000, 0.0000, 0.0000) 38 O 1.251798 7.752262 21.394616 ( 0.0000, 0.0000, 0.0000) 39 O 5.158193 7.755746 21.436584 ( 0.0000, 0.0000, 0.0000) 40 O 0.307799 6.021707 25.854496 ( 0.0000, 0.0000, 0.0000) 41 O 4.447085 7.552316 24.824394 ( 0.0000, 0.0000, 0.0000) 42 O 2.015778 7.638857 24.947020 ( 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 0.021489 -0.028086 21.468517 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.231480 1.481090 21.439153 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.207869 -0.210796 24.877768 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.007869 1.515100 24.727553 ( 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 0.041395 3.096855 21.439890 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.227234 4.672972 21.401423 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.236772 3.000026 24.504013 ( 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 0.008618 6.212172 21.454052 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200833 7.735511 21.452617 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.037767 7.618587 24.737477 ( 0.0000, 0.0000, 0.0000) 68 O 3.417125 6.256394 27.250558 ( 0.0000, 0.0000, 0.0000) 69 O 2.163906 4.053736 25.574390 ( 0.0000, 0.0000, 0.0000) 70 O 3.243087 0.165810 26.520481 ( 0.0000, 0.0000, 0.0000) 71 O 1.946885 1.485257 24.593641 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.097821 5.973633 25.667334 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.109993 4.475196 24.962787 ( 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 00:00:58 -1.99 +inf -533.122458 3 1 iter: 2 00:01:53 -2.65 -2.75 -534.715334 3 1 iter: 3 00:02:48 -3.01 -1.96 -533.157051 3 1 iter: 4 00:03:43 -3.80 -2.63 -533.064463 3 1 iter: 5 00:04:38 -4.03 -3.11 -533.062039 3 1 iter: 6 00:05:33 -4.17 -3.11 -533.052263 3 1 iter: 7 00:06:28 -4.55 -3.21 -533.054172 3 1 iter: 8 00:07:23 -4.71 -3.34 -533.054537 3 1 iter: 9 00:08:17 -4.69 -3.26 -533.056771 2 1 iter: 10 00:09:12 -4.80 -3.02 -533.051474 3 1 iter: 11 00:10:07 -5.00 -3.44 -533.052192 3 1 iter: 12 00:11:02 -4.94 -3.48 -533.049104 3 1 iter: 13 00:11:57 -5.21 -3.76 -533.050285 3 1 iter: 14 00:12:51 -5.56 -3.84 -533.050331 2 1 iter: 15 00:13:46 -5.75 -3.82 -533.049344 2 1 iter: 16 00:14:41 -6.18 -3.75 -533.049574 2 1 iter: 17 00:15:36 -6.38 -4.01 -533.050111 2 1 iter: 18 00:16:31 -6.44 -4.02 -533.049484 2 1 iter: 19 00:17:26 -6.59 -4.08 -533.049634 2 1 iter: 20 00:18:21 -6.63 -4.08 -533.049751 2 1 iter: 21 00:19:16 -6.45 -4.29 -533.049546 2 1 iter: 22 00:20:11 -6.50 -4.26 -533.049406 2 1 iter: 23 00:21:06 -6.69 -4.31 -533.050097 2 1 iter: 24 00:22:00 -6.98 -4.23 -533.049665 2 1 iter: 25 00:22:55 -7.10 -4.75 -533.049654 2 1 iter: 26 00:23:50 -7.45 -4.66 -533.049740 2 1 Converged after 26 iterations. Dipole moment: (-60.223830, -17.910047, -0.528304) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +405.319137 Potential: -571.573749 External: +0.000000 XC: -390.318222 Entropy (-ST): -1.675093 Local: +24.360641 -------------------------- Free energy: -533.887286 Extrapolated: -533.049740 Dipole-layer corrected work functions: 5.684964, 7.287794 eV Fermi level: -6.48638 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.59227 0.49498 0 337 -6.54800 0.43290 0 338 -6.47166 0.30885 0 339 -6.43998 0.25736 1 336 -6.55505 0.44348 1 337 -6.50927 0.37132 1 338 -6.47408 0.31286 1 339 -6.42170 0.22915 No gap Forces in eV/Ang: 0 O 0.00200 -0.00847 -0.31026 1 O 0.01333 0.00138 0.52754 2 O -0.45693 -0.00268 -0.66430 3 O 0.45836 -0.00351 -0.66525 4 O 0.12150 -0.08849 0.20486 5 O 0.01614 0.06069 0.59156 6 O 0.02082 -0.00673 -0.10898 7 O -0.01097 0.02127 -0.10113 8 O 0.00216 0.19196 -0.03663 9 O -0.02867 -0.28261 0.15013 10 O 0.07917 -0.13211 -0.17354 11 O -0.14877 0.01006 -0.11718 12 O 0.02647 0.29793 -0.00332 13 O -0.15028 0.07894 -0.25430 14 O 0.00116 -0.00105 -0.36996 15 O -0.00117 0.03232 0.43539 16 O -0.45742 -0.00536 -0.65570 17 O 0.45090 -0.00286 -0.65733 18 O -0.01800 -0.11691 0.05228 19 O 0.05949 -0.14891 0.57118 20 O -0.03141 -0.04198 -0.04326 21 O 0.04674 -0.05612 -0.02342 22 O -0.16761 -0.24687 0.22443 23 O -0.17015 -0.18619 0.09249 24 O 0.04320 -0.07122 -0.00641 25 O -0.05543 -0.01225 -0.10324 26 O -0.03900 -0.16756 -0.17780 27 O -0.15242 -0.35285 0.06295 28 O -0.00389 -0.00118 -0.33632 29 O -0.01065 0.00062 0.50305 30 O -0.45421 0.00813 -0.65859 31 O 0.45510 0.00651 -0.65839 32 O 0.04805 0.23900 0.07612 33 O -0.00395 -0.02760 0.46268 34 O -0.00035 -0.02433 -0.04370 35 O -0.00556 -0.02629 -0.03017 36 O 0.29092 0.16692 0.02751 37 O 0.00935 0.22360 0.00597 38 O 0.09055 -0.01252 0.09250 39 O -0.00018 -0.00552 -0.12596 40 O -0.02489 0.29625 0.44100 41 O -0.47481 0.22807 0.17402 42 O -0.01290 -0.48632 -0.51812 43 O 0.00092 0.00767 1.44200 44 O 0.00655 0.00563 1.41952 45 O -0.00441 0.00252 1.40694 46 Ru -0.00030 0.00475 1.63104 47 Ru -0.01378 0.02190 -2.39630 48 Ru -0.03611 0.05719 0.04763 49 Ru -0.03600 -0.01087 -0.22263 50 Ru -0.06564 0.00526 -0.08374 51 Ru -0.06609 -0.00760 0.15306 52 Ru 0.53313 0.02363 0.00509 53 Ru 0.29490 -0.20935 0.20025 54 Ru 0.00138 -0.00230 1.66135 55 Ru 0.01676 0.02365 -2.35347 56 Ru -0.00413 -0.19798 0.26784 57 Ru -0.02745 0.04160 -0.25361 58 Ru -0.14908 -0.04657 0.06464 59 Ru -0.07527 -0.10730 -0.04246 60 Ru -0.25053 0.25190 0.47745 61 Ru 0.00220 -0.00324 1.64004 62 Ru 0.00158 -0.05904 -2.41412 63 Ru 0.03048 -0.00165 -0.04846 64 Ru 0.02120 -0.00494 -0.26525 65 Ru 0.00133 -0.05058 -0.15211 66 Ru 0.11327 0.38429 0.02207 67 Ru -0.32982 0.43447 -0.21608 68 O -0.05649 -0.21824 -0.65816 69 O 0.07458 0.76750 -0.62041 70 O 0.08767 0.04649 0.05356 71 O 0.34755 -0.32576 0.06423 72 Ti -0.09085 0.28322 0.31097 73 Ti 0.21986 -0.48406 0.33208 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru Ti O OTi O O O O ORu O RuO ORu Ru Ru O O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195679 -0.009675 20.140965 ( 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 0.015873 -0.133885 23.404168 ( 0.0000, 0.0000, 0.0000) 9 O 3.216594 -0.050649 22.787960 ( 0.0000, 0.0000, 0.0000) 10 O 1.256613 1.537558 21.471026 ( 0.0000, 0.0000, 0.0000) 11 O 5.201083 1.537008 21.482195 ( 0.0000, 0.0000, 0.0000) 12 O -0.005494 -0.115848 25.714146 ( 0.0000, 0.0000, 0.0000) 13 O 4.456089 1.508320 24.632135 ( 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 3.219402 3.066270 20.167552 ( 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 0.087356 3.120137 23.438263 ( 0.0000, 0.0000, 0.0000) 23 O 3.271333 3.114322 22.648175 ( 0.0000, 0.0000, 0.0000) 24 O 1.260442 4.650679 21.396943 ( 0.0000, 0.0000, 0.0000) 25 O 5.180954 4.641462 21.426283 ( 0.0000, 0.0000, 0.0000) 26 O -0.147675 2.930954 26.019593 ( 0.0000, 0.0000, 0.0000) 27 O 4.444281 4.669159 24.795506 ( 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 3.204396 6.197684 20.156073 ( 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 0.028066 6.204903 23.372802 ( 0.0000, 0.0000, 0.0000) 37 O 3.177155 6.183832 22.554164 ( 0.0000, 0.0000, 0.0000) 38 O 1.252078 7.754124 21.396299 ( 0.0000, 0.0000, 0.0000) 39 O 5.159888 7.756945 21.432230 ( 0.0000, 0.0000, 0.0000) 40 O 0.274649 6.038101 25.861538 ( 0.0000, 0.0000, 0.0000) 41 O 4.448320 7.561527 24.822941 ( 0.0000, 0.0000, 0.0000) 42 O 2.020582 7.628735 24.951241 ( 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 0.021285 -0.028559 21.464964 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.229976 1.476275 21.444415 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211949 -0.210135 24.875926 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.013993 1.517968 24.730382 ( 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 0.037019 3.096733 21.441506 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.225981 4.673979 21.399426 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.230504 2.998654 24.505147 ( 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 0.008520 6.211937 21.451861 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202916 7.740362 21.454659 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.037654 7.622459 24.736369 ( 0.0000, 0.0000, 0.0000) 68 O 3.416421 6.267676 27.250073 ( 0.0000, 0.0000, 0.0000) 69 O 2.153397 4.062121 25.581146 ( 0.0000, 0.0000, 0.0000) 70 O 3.253945 0.170603 26.517487 ( 0.0000, 0.0000, 0.0000) 71 O 1.952077 1.473728 24.599379 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.095959 5.974580 25.671822 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.114123 4.477824 24.975250 ( 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 00:25:55 -2.08 +inf -533.670638 3 1 iter: 2 00:26:51 -1.67 -2.22 -578.820551 35 1 iter: 3 00:27:46 -2.01 -1.31 -534.829371 3 1 iter: 4 00:28:41 -2.43 -2.04 -533.151056 4 1 iter: 5 00:29:36 -2.95 -2.80 -533.104055 3 1 iter: 6 00:30:31 -3.48 -3.05 -533.097493 3 1 iter: 7 00:31:26 -4.00 -3.19 -533.097406 3 1 iter: 8 00:32:21 -4.26 -3.18 -533.100916 3 1 iter: 9 00:33:16 -4.52 -3.10 -533.091380 3 1 iter: 10 00:34:11 -4.80 -3.34 -533.092880 3 1 iter: 11 00:35:06 -4.75 -3.38 -533.093237 3 1 iter: 12 00:36:01 -4.82 -3.34 -533.091042 3 1 iter: 13 00:36:56 -5.05 -3.63 -533.088879 3 1 iter: 14 00:37:51 -5.48 -3.71 -533.090311 2 1 iter: 15 00:38:46 -5.64 -3.81 -533.089188 2 1 iter: 16 00:39:41 -6.00 -3.90 -533.089253 2 1 iter: 17 00:40:36 -6.16 -3.86 -533.089459 2 1 iter: 18 00:41:31 -6.55 -4.09 -533.089535 2 1 iter: 19 00:42:26 -6.73 -4.02 -533.089392 2 1 iter: 20 00:43:21 -6.67 -4.04 -533.090210 2 1 iter: 21 00:44:16 -6.86 -4.11 -533.089931 2 1 iter: 22 00:45:11 -6.69 -4.32 -533.089633 2 1 iter: 23 00:46:06 -6.72 -4.26 -533.089995 2 1 iter: 24 00:47:01 -7.03 -4.34 -533.090066 2 1 iter: 25 00:47:56 -7.23 -4.43 -533.089888 2 1 iter: 26 00:48:51 -7.33 -4.62 -533.089938 2 1 iter: 27 00:49:46 -7.26 -4.60 -533.089986 2 1 iter: 28 00:50:41 -7.20 -4.52 -533.089709 2 1 iter: 29 00:51:36 -7.65 -4.52 -533.089825 2 1 Converged after 29 iterations. Dipole moment: (-61.758609, -16.913156, -0.524218) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +404.307123 Potential: -570.751525 External: +0.000000 XC: -390.182029 Entropy (-ST): -1.673655 Local: +24.373433 -------------------------- Free energy: -533.926652 Extrapolated: -533.089825 Dipole-layer corrected work functions: 5.685772, 7.276205 eV Fermi level: -6.48099 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58809 0.49653 0 337 -6.54083 0.43020 0 338 -6.46607 0.30852 0 339 -6.43692 0.26105 1 336 -6.54764 0.44048 1 337 -6.50480 0.37284 1 338 -6.47014 0.31527 1 339 -6.41886 0.23300 No gap Forces in eV/Ang: 0 O 0.00143 -0.00684 -0.31035 1 O 0.01017 0.00243 0.53209 2 O -0.45721 -0.00316 -0.66508 3 O 0.45852 -0.00352 -0.66627 4 O 0.08892 -0.08714 0.17143 5 O 0.01740 0.05597 0.57239 6 O 0.02297 -0.00371 -0.11188 7 O -0.01154 0.01922 -0.09918 8 O -0.00668 0.27091 -0.07255 9 O -0.02682 -0.20688 0.11200 10 O 0.11992 -0.11332 -0.14054 11 O -0.16437 -0.00996 -0.08037 12 O -0.00698 0.32078 -0.01173 13 O -0.13996 0.06346 -0.27010 14 O 0.00096 -0.00220 -0.36938 15 O -0.00127 0.03388 0.44433 16 O -0.45725 -0.00500 -0.65645 17 O 0.45081 -0.00279 -0.65807 18 O -0.02568 -0.05480 -0.01559 19 O 0.04961 -0.14920 0.57631 20 O -0.03706 -0.04494 -0.03347 21 O 0.05154 -0.05711 -0.01401 22 O -0.10799 -0.19926 0.12400 23 O -0.21894 -0.09613 0.16358 24 O 0.05284 -0.06557 0.03366 25 O 0.01216 -0.00234 -0.06911 26 O -0.06803 -0.14972 -0.19566 27 O -0.30689 -0.30306 0.12071 28 O -0.00396 -0.00235 -0.33690 29 O -0.01067 -0.00107 0.50665 30 O -0.45395 0.00823 -0.65959 31 O 0.45507 0.00654 -0.65974 32 O 0.03163 0.19886 0.08335 33 O -0.00387 -0.02621 0.45387 34 O 0.00305 -0.02354 -0.04922 35 O -0.00767 -0.02290 -0.03180 36 O 0.27835 0.16234 0.03094 37 O 0.00691 0.12671 0.00013 38 O 0.10138 -0.02895 0.06381 39 O -0.02968 -0.01658 -0.09256 40 O -0.05862 0.18918 0.49885 41 O -0.43211 0.12659 0.16044 42 O -0.05270 -0.35796 -0.51958 43 O 0.00058 0.00888 1.44266 44 O 0.00594 0.00461 1.41715 45 O -0.00444 0.00295 1.40530 46 Ru -0.00037 0.00480 1.62857 47 Ru -0.01228 0.02395 -2.39876 48 Ru -0.02550 0.05306 0.04699 49 Ru -0.03311 -0.00053 -0.22125 50 Ru -0.06474 0.00842 -0.03765 51 Ru -0.05669 0.01611 0.08689 52 Ru 0.50901 -0.06425 0.07565 53 Ru 0.18719 -0.25568 0.20244 54 Ru 0.00114 -0.00222 1.65880 55 Ru 0.01672 0.02385 -2.35487 56 Ru -0.00295 -0.21617 0.29987 57 Ru -0.02314 0.03785 -0.25610 58 Ru -0.11040 -0.05642 0.06877 59 Ru -0.09835 -0.12172 0.00422 60 Ru -0.21827 0.30583 0.47789 61 Ru 0.00210 -0.00335 1.63724 62 Ru 0.00213 -0.06138 -2.41783 63 Ru 0.03043 0.01190 -0.04648 64 Ru 0.01869 -0.00948 -0.27182 65 Ru 0.00909 -0.05101 -0.12044 66 Ru 0.09589 0.32388 -0.00353 67 Ru -0.31844 0.40209 -0.19340 68 O -0.05549 -0.23402 -0.54281 69 O 0.19212 0.74256 -0.69481 70 O 0.01999 -0.00102 0.10620 71 O 0.27847 -0.15348 0.03592 72 Ti -0.01052 0.21788 0.13119 73 Ti 0.31892 -0.48097 0.21183 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru Ti O OTi O O O O ORu O RuO ORu Ru Ru O O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.199763 -0.011277 20.141134 ( 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 0.020378 -0.137733 23.404553 ( 0.0000, 0.0000, 0.0000) 9 O 3.217955 -0.058228 22.797295 ( 0.0000, 0.0000, 0.0000) 10 O 1.254219 1.535260 21.469099 ( 0.0000, 0.0000, 0.0000) 11 O 5.202077 1.535125 21.481066 ( 0.0000, 0.0000, 0.0000) 12 O 0.001939 -0.115972 25.716364 ( 0.0000, 0.0000, 0.0000) 13 O 4.457383 1.512664 24.635088 ( 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 3.219323 3.062116 20.170675 ( 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 0.083221 3.116690 23.446111 ( 0.0000, 0.0000, 0.0000) 23 O 3.274831 3.104114 22.644438 ( 0.0000, 0.0000, 0.0000) 24 O 1.259781 4.649036 21.395011 ( 0.0000, 0.0000, 0.0000) 25 O 5.178570 4.641472 21.424742 ( 0.0000, 0.0000, 0.0000) 26 O -0.146692 2.926895 26.029747 ( 0.0000, 0.0000, 0.0000) 27 O 4.444671 4.663585 24.788357 ( 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 3.205089 6.200984 20.156820 ( 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 0.030376 6.208462 23.372748 ( 0.0000, 0.0000, 0.0000) 37 O 3.177459 6.187424 22.552018 ( 0.0000, 0.0000, 0.0000) 38 O 1.253393 7.754681 21.397624 ( 0.0000, 0.0000, 0.0000) 39 O 5.161261 7.757156 21.428986 ( 0.0000, 0.0000, 0.0000) 40 O 0.239340 6.053065 25.872911 ( 0.0000, 0.0000, 0.0000) 41 O 4.446911 7.566700 24.821473 ( 0.0000, 0.0000, 0.0000) 42 O 2.024248 7.619557 24.961452 ( 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 0.021796 -0.029747 21.463187 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.229365 1.471226 21.448410 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.214772 -0.212290 24.875303 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.016770 1.520153 24.735775 ( 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 0.034395 3.096245 21.444904 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.225489 4.673154 21.398691 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.224496 2.999976 24.508267 ( 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 0.009179 6.211139 21.451720 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.205048 7.743397 21.456544 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.035894 7.624644 24.738156 ( 0.0000, 0.0000, 0.0000) 68 O 3.418755 6.275386 27.251760 ( 0.0000, 0.0000, 0.0000) 69 O 2.139340 4.080972 25.577162 ( 0.0000, 0.0000, 0.0000) 70 O 3.264176 0.178701 26.514356 ( 0.0000, 0.0000, 0.0000) 71 O 1.955076 1.467392 24.605294 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.090106 5.967518 25.679922 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.114033 4.476583 24.989302 ( 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 00:53:42 -2.08 +inf -533.315009 3 1 iter: 2 00:54:37 -2.17 -2.48 -547.279739 3 1 iter: 3 00:55:32 -2.38 -1.55 -533.143222 3 1 iter: 4 00:56:27 -3.22 -2.93 -533.132279 3 1 iter: 5 00:57:22 -3.66 -3.18 -533.127167 2 1 iter: 6 00:58:17 -4.06 -3.24 -533.127240 3 1 iter: 7 00:59:11 -4.44 -3.20 -533.127410 3 1 iter: 8 01:00:06 -4.68 -3.32 -533.125747 3 1 iter: 9 01:01:01 -4.71 -3.39 -533.123124 2 1 iter: 10 01:01:56 -4.95 -3.32 -533.128828 3 1 iter: 11 01:02:51 -4.95 -3.28 -533.123628 3 1 iter: 12 01:03:46 -4.98 -3.75 -533.122378 3 1 iter: 13 01:04:41 -5.49 -3.59 -533.123326 3 1 iter: 14 01:05:36 -5.76 -3.82 -533.122785 3 1 iter: 15 01:06:31 -6.07 -3.99 -533.122908 2 1 iter: 16 01:07:25 -6.09 -4.05 -533.123322 2 1 iter: 17 01:08:21 -6.73 -4.21 -533.123234 2 1 iter: 18 01:09:16 -6.71 -4.29 -533.122875 2 1 iter: 19 01:10:11 -6.52 -4.07 -533.123646 2 1 iter: 20 01:11:06 -6.55 -4.15 -533.123078 2 1 iter: 21 01:12:01 -7.06 -4.48 -533.123287 2 1 iter: 22 01:12:55 -7.62 -4.58 -533.123231 2 1 Converged after 22 iterations. Dipole moment: (-63.047558, -15.647895, -0.520827) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +402.863738 Potential: -569.587821 External: +0.000000 XC: -389.948810 Entropy (-ST): -1.672428 Local: +24.385877 -------------------------- Free energy: -533.959444 Extrapolated: -533.123231 Dipole-layer corrected work functions: 5.685364, 7.265509 eV Fermi level: -6.47544 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.58302 0.49714 0 337 -6.53340 0.42733 0 338 -6.46166 0.31040 0 339 -6.43332 0.26416 1 336 -6.54038 0.43792 1 337 -6.50027 0.37452 1 338 -6.46557 0.31691 1 339 -6.41726 0.23902 No gap Forces in eV/Ang: 0 O 0.00092 -0.00595 -0.31060 1 O 0.00719 0.00363 0.53484 2 O -0.45726 -0.00377 -0.66417 3 O 0.45843 -0.00376 -0.66560 4 O 0.06418 -0.08903 0.14530 5 O 0.01996 0.04906 0.56158 6 O 0.02536 -0.00218 -0.11417 7 O -0.01209 0.01629 -0.09668 8 O -0.01426 0.31503 -0.09264 9 O -0.03255 -0.13482 0.07999 10 O 0.13222 -0.11321 -0.11678 11 O -0.17657 -0.02583 -0.05567 12 O 0.00029 0.32489 0.00058 13 O -0.13642 0.04969 -0.28568 14 O 0.00082 -0.00339 -0.36859 15 O -0.00161 0.03539 0.45124 16 O -0.45694 -0.00447 -0.65540 17 O 0.45062 -0.00250 -0.65694 18 O -0.02918 -0.02837 -0.04151 19 O 0.04267 -0.15090 0.59150 20 O -0.04121 -0.04685 -0.02603 21 O 0.05530 -0.05746 -0.00641 22 O -0.08684 -0.16620 0.08435 23 O -0.25280 -0.04554 0.27037 24 O 0.04932 -0.06399 0.06739 25 O 0.05286 -0.00195 -0.04519 26 O -0.05400 -0.09783 -0.19321 27 O -0.36748 -0.32176 0.15799 28 O -0.00388 -0.00421 -0.33737 29 O -0.01052 -0.00234 0.51009 30 O -0.45370 0.00828 -0.65897 31 O 0.45496 0.00659 -0.65931 32 O 0.01870 0.17522 0.08926 33 O -0.00255 -0.02853 0.45442 34 O 0.00623 -0.02429 -0.05397 35 O -0.00944 -0.02169 -0.03308 36 O 0.27422 0.16326 0.04709 37 O 0.01021 0.07724 -0.01324 38 O 0.10121 -0.03314 0.04254 39 O -0.03820 -0.02143 -0.07113 40 O -0.07848 0.11979 0.49460 41 O -0.37052 0.09039 0.14650 42 O -0.10400 -0.31284 -0.52464 43 O 0.00018 0.00912 1.44525 44 O 0.00553 0.00430 1.41725 45 O -0.00468 0.00419 1.40602 46 Ru -0.00033 0.00440 1.62892 47 Ru -0.01081 0.02545 -2.39483 48 Ru -0.01536 0.04516 0.04562 49 Ru -0.03215 0.00942 -0.21436 50 Ru -0.06684 0.00894 -0.00149 51 Ru -0.04298 0.03591 0.03939 52 Ru 0.49494 -0.10558 0.14378 53 Ru 0.11880 -0.32168 0.16072 54 Ru 0.00096 -0.00211 1.65897 55 Ru 0.01667 0.02350 -2.35065 56 Ru -0.00076 -0.23131 0.32310 57 Ru -0.02051 0.03494 -0.25126 58 Ru -0.08240 -0.06848 0.04812 59 Ru -0.10474 -0.12372 0.03105 60 Ru -0.13053 0.29581 0.36993 61 Ru 0.00203 -0.00317 1.63725 62 Ru 0.00292 -0.06286 -2.41570 63 Ru 0.03021 0.02383 -0.03723 64 Ru 0.01542 -0.01250 -0.27268 65 Ru 0.01392 -0.03824 -0.10647 66 Ru 0.08227 0.26327 -0.02125 67 Ru -0.31135 0.37199 -0.18138 68 O -0.06954 -0.25960 -0.43321 69 O 0.17977 0.71945 -0.75658 70 O 0.02083 -0.06316 0.11157 71 O 0.21001 -0.04305 0.01966 72 Ti 0.11282 0.26232 -0.04984 73 Ti 0.35542 -0.41742 0.13571 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru Ti O OTi O O O O ORu O RuO ORu Ru Ru O O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.203354 -0.013425 20.140981 ( 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 0.024584 -0.141457 23.405089 ( 0.0000, 0.0000, 0.0000) 9 O 3.219101 -0.064440 22.806064 ( 0.0000, 0.0000, 0.0000) 10 O 1.252825 1.532736 21.468304 ( 0.0000, 0.0000, 0.0000) 11 O 5.203330 1.532755 21.481520 ( 0.0000, 0.0000, 0.0000) 12 O 0.008575 -0.116354 25.718883 ( 0.0000, 0.0000, 0.0000) 13 O 4.458397 1.516761 24.636618 ( 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 3.219792 3.058249 20.172812 ( 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 0.080029 3.114431 23.453818 ( 0.0000, 0.0000, 0.0000) 23 O 3.277884 3.094658 22.642285 ( 0.0000, 0.0000, 0.0000) 24 O 1.259700 4.647316 21.394274 ( 0.0000, 0.0000, 0.0000) 25 O 5.177716 4.641078 21.424359 ( 0.0000, 0.0000, 0.0000) 26 O -0.146657 2.922303 26.040869 ( 0.0000, 0.0000, 0.0000) 27 O 4.443738 4.657160 24.783103 ( 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 3.205786 6.203026 20.157948 ( 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 0.032840 6.211946 23.373535 ( 0.0000, 0.0000, 0.0000) 37 O 3.177490 6.188807 22.550086 ( 0.0000, 0.0000, 0.0000) 38 O 1.255174 7.754498 21.398471 ( 0.0000, 0.0000, 0.0000) 39 O 5.162365 7.756815 21.426634 ( 0.0000, 0.0000, 0.0000) 40 O 0.203753 6.066246 25.885554 ( 0.0000, 0.0000, 0.0000) 41 O 4.445206 7.569712 24.819511 ( 0.0000, 0.0000, 0.0000) 42 O 2.026960 7.610959 24.974102 ( 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 0.022569 -0.031332 21.462960 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.229453 1.466450 21.451408 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.217170 -0.216433 24.876186 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.017348 1.521107 24.741705 ( 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 0.033071 3.095305 21.448724 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.225383 4.671348 21.398830 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.219693 3.002176 24.511394 ( 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 0.010237 6.210278 21.452517 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.207017 7.744777 21.458295 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.033682 7.625614 24.741140 ( 0.0000, 0.0000, 0.0000) 68 O 3.421670 6.280265 27.254368 ( 0.0000, 0.0000, 0.0000) 69 O 2.122820 4.104420 25.566822 ( 0.0000, 0.0000, 0.0000) 70 O 3.274773 0.187816 26.511173 ( 0.0000, 0.0000, 0.0000) 71 O 1.956358 1.464506 24.610755 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.083001 5.956570 25.689137 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.112079 4.474246 25.002470 ( 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 01:15:02 -2.05 +inf -533.850873 3 1 iter: 2 01:15:57 -1.57 -2.17 -592.237297 31 1 iter: 3 01:16:52 -2.01 -1.27 -537.950089 35 1 iter: 4 01:17:47 -2.12 -1.80 -533.195006 4 1 iter: 5 01:18:42 -2.88 -2.84 -533.166794 3 1 iter: 6 01:19:37 -3.34 -3.05 -533.157844 3 1 iter: 7 01:20:32 -3.73 -3.19 -533.154939 3 1 iter: 8 01:21:27 -4.25 -3.16 -533.164717 3 1 iter: 9 01:22:21 -4.39 -3.04 -533.153411 3 1 iter: 10 01:23:16 -4.58 -3.30 -533.150875 2 1 iter: 11 01:24:11 -4.72 -3.43 -533.153965 3 1 iter: 12 01:25:06 -4.73 -3.26 -533.148648 3 1 iter: 13 01:26:01 -4.75 -3.55 -533.149330 3 1 iter: 14 01:26:56 -5.11 -3.29 -533.149444 3 1 iter: 15 01:27:51 -5.48 -3.62 -533.148091 2 1 iter: 16 01:28:46 -5.46 -3.91 -533.147576 3 1 iter: 17 01:29:41 -5.75 -3.69 -533.147979 2 1 iter: 18 01:30:36 -6.06 -4.03 -533.147812 2 1 iter: 19 01:31:31 -6.18 -3.89 -533.147831 2 1 iter: 20 01:32:26 -6.05 -3.99 -533.148648 2 1 iter: 21 01:33:21 -6.63 -4.13 -533.148290 2 1 iter: 22 01:34:16 -6.83 -4.38 -533.148144 2 1 iter: 23 01:35:11 -6.74 -4.36 -533.148807 2 1 iter: 24 01:36:06 -7.03 -4.07 -533.148565 2 1 iter: 25 01:37:01 -7.27 -4.36 -533.148497 2 1 iter: 26 01:37:56 -7.45 -4.45 -533.148414 2 1 Converged after 26 iterations. Dipole moment: (-64.116215, -14.321923, -0.517707) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +401.399870 Potential: -568.421224 External: +0.000000 XC: -389.701049 Entropy (-ST): -1.671739 Local: +24.409859 -------------------------- Free energy: -533.984284 Extrapolated: -533.148414 Dipole-layer corrected work functions: 5.685342, 7.256021 eV Fermi level: -6.47068 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.57832 0.49721 0 337 -6.52679 0.42446 0 338 -6.45887 0.31366 0 339 -6.42998 0.26642 1 336 -6.53397 0.43543 1 337 -6.49613 0.37552 1 338 -6.46152 0.31807 1 339 -6.41679 0.24562 No gap Forces in eV/Ang: 0 O 0.00072 -0.00537 -0.30971 1 O 0.00466 0.00535 0.53664 2 O -0.45707 -0.00407 -0.66453 3 O 0.45801 -0.00379 -0.66620 4 O 0.03981 -0.08544 0.12854 5 O 0.02354 0.04178 0.55714 6 O 0.02774 -0.00170 -0.11732 7 O -0.01301 0.01296 -0.09447 8 O -0.02728 0.35791 -0.10225 9 O -0.05601 -0.08647 0.03525 10 O 0.14384 -0.10889 -0.09334 11 O -0.18556 -0.03900 -0.04213 12 O -0.02635 0.31240 0.02233 13 O -0.13433 0.02644 -0.29382 14 O 0.00073 -0.00418 -0.36784 15 O -0.00211 0.03652 0.45563 16 O -0.45642 -0.00422 -0.65569 17 O 0.45026 -0.00244 -0.65717 18 O -0.02906 -0.01966 -0.05533 19 O 0.03958 -0.15464 0.61239 20 O -0.04482 -0.04822 -0.02068 21 O 0.05856 -0.05777 0.00041 22 O -0.06512 -0.13400 0.07737 23 O -0.28557 0.03915 0.36760 24 O 0.04479 -0.06372 0.09748 25 O 0.07894 -0.00039 -0.02294 26 O -0.02744 -0.04610 -0.17938 27 O -0.39194 -0.30870 0.23775 28 O -0.00346 -0.00692 -0.33694 29 O -0.01033 -0.00356 0.51351 30 O -0.45320 0.00828 -0.65972 31 O 0.45448 0.00667 -0.66019 32 O 0.00881 0.14485 0.08481 33 O -0.00024 -0.03277 0.46075 34 O 0.00938 -0.02586 -0.05899 35 O -0.01189 -0.02165 -0.03450 36 O 0.27718 0.15520 0.06972 37 O 0.01541 0.04575 -0.01613 38 O 0.09437 -0.03093 0.02677 39 O -0.03957 -0.02443 -0.04944 40 O 0.03489 -0.03336 0.39827 41 O -0.32594 0.06442 0.14161 42 O -0.12740 -0.24221 -0.55051 43 O -0.00019 0.00989 1.44604 44 O 0.00532 0.00428 1.41557 45 O -0.00500 0.00480 1.40545 46 Ru -0.00015 0.00457 1.62830 47 Ru -0.00945 0.02719 -2.39449 48 Ru -0.00762 0.03681 0.04134 49 Ru -0.03157 0.01678 -0.20615 50 Ru -0.06694 0.00901 0.01199 51 Ru -0.03707 0.04466 0.01802 52 Ru 0.48278 -0.10732 0.16040 53 Ru 0.09888 -0.35529 0.11582 54 Ru 0.00080 -0.00206 1.65832 55 Ru 0.01656 0.02237 -2.35033 56 Ru 0.00177 -0.24304 0.33778 57 Ru -0.01876 0.03291 -0.24405 58 Ru -0.06638 -0.07404 0.02877 59 Ru -0.10283 -0.12121 0.04482 60 Ru -0.07341 0.26599 0.26404 61 Ru 0.00200 -0.00358 1.63628 62 Ru 0.00377 -0.06400 -2.41598 63 Ru 0.02935 0.03243 -0.02609 64 Ru 0.01265 -0.01232 -0.27001 65 Ru 0.01921 -0.03172 -0.10414 66 Ru 0.07387 0.22639 -0.03330 67 Ru -0.30350 0.34731 -0.17139 68 O -0.08256 -0.30824 -0.33534 69 O 0.15355 0.62597 -0.74506 70 O 0.03272 -0.09510 0.09123 71 O 0.12889 0.02484 0.00453 72 Ti 0.22817 0.35554 -0.17497 73 Ti 0.36366 -0.35290 0.16757 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O O Ru Ti O OTi O O O O ORu O RuO ORu Ru Ru O O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.205832 -0.016729 20.139469 ( 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 0.027979 -0.143544 23.404838 ( 0.0000, 0.0000, 0.0000) 9 O 3.217663 -0.068865 22.810696 ( 0.0000, 0.0000, 0.0000) 10 O 1.253207 1.530551 21.468400 ( 0.0000, 0.0000, 0.0000) 11 O 5.204720 1.530029 21.480384 ( 0.0000, 0.0000, 0.0000) 12 O 0.009237 -0.115949 25.722445 ( 0.0000, 0.0000, 0.0000) 13 O 4.459335 1.519197 24.630495 ( 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 3.218974 3.056045 20.171970 ( 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 0.080627 3.114074 23.462635 ( 0.0000, 0.0000, 0.0000) 23 O 3.283293 3.086618 22.641395 ( 0.0000, 0.0000, 0.0000) 24 O 1.261241 4.645582 21.396455 ( 0.0000, 0.0000, 0.0000) 25 O 5.179458 4.641231 21.425334 ( 0.0000, 0.0000, 0.0000) 26 O -0.148307 2.912845 26.054692 ( 0.0000, 0.0000, 0.0000) 27 O 4.440109 4.654358 24.786074 ( 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 6.203230 20.159760 ( 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 0.036251 6.213867 23.376872 ( 0.0000, 0.0000, 0.0000) 37 O 3.177216 6.187412 22.548360 ( 0.0000, 0.0000, 0.0000) 38 O 1.257641 7.752903 21.398632 ( 0.0000, 0.0000, 0.0000) 39 O 5.163079 7.755265 21.425354 ( 0.0000, 0.0000, 0.0000) 40 O 0.174902 6.072394 25.898793 ( 0.0000, 0.0000, 0.0000) 41 O 4.440235 7.568368 24.818028 ( 0.0000, 0.0000, 0.0000) 42 O 2.025485 7.606925 24.989671 ( 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 0.023720 -0.033326 21.463935 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.230112 1.462405 21.450682 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.216882 -0.222929 24.877968 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.014574 1.519699 24.748769 ( 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 0.033881 3.094369 21.453608 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.225686 4.668131 21.400463 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.216838 3.005325 24.513431 ( 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 0.012243 6.209097 21.455635 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.208543 7.744125 21.458750 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.028942 7.624245 24.746505 ( 0.0000, 0.0000, 0.0000) 68 O 3.428381 6.282214 27.259421 ( 0.0000, 0.0000, 0.0000) 69 O 2.106709 4.133283 25.544298 ( 0.0000, 0.0000, 0.0000) 70 O 3.281447 0.196115 26.507472 ( 0.0000, 0.0000, 0.0000) 71 O 1.954923 1.466606 24.614883 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.074053 5.944480 25.703185 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.108519 4.468307 25.017190 ( 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 01:40:01 -1.95 +inf -534.150714 3 1 iter: 2 01:40:56 -1.39 -2.08 -617.164558 36 1 iter: 3 01:41:51 -1.93 -1.19 -544.422605 34 1 iter: 4 01:42:46 -1.89 -1.61 -533.282914 4 1 iter: 5 01:43:41 -2.73 -2.61 -533.225400 3 1 iter: 6 01:44:36 -3.16 -2.85 -533.200761 3 1 iter: 7 01:45:30 -3.39 -2.97 -533.200121 3 1 iter: 8 01:46:25 -4.12 -2.85 -533.189300 2 1 iter: 9 01:47:20 -4.21 -3.11 -533.191742 3 1 iter: 10 01:48:15 -4.29 -3.07 -533.178631 2 1 iter: 11 01:49:10 -4.52 -3.47 -533.181106 3 1 iter: 12 01:50:05 -4.61 -3.35 -533.180073 3 1 iter: 13 01:50:59 -4.74 -3.38 -533.177352 3 1 iter: 14 01:51:54 -4.96 -3.64 -533.176064 3 1 iter: 15 01:52:49 -5.26 -3.57 -533.178285 3 1 iter: 16 01:53:43 -5.41 -3.58 -533.176324 2 1 iter: 17 01:54:38 -5.63 -3.83 -533.176122 2 1 iter: 18 01:55:33 -5.86 -3.79 -533.176170 2 1 iter: 19 01:56:28 -6.11 -3.89 -533.176202 2 1 iter: 20 01:57:23 -6.34 -3.85 -533.176136 2 1 iter: 21 01:58:17 -5.21 -3.88 -533.201358 3 1 iter: 22 01:59:12 -5.27 -2.96 -533.176514 3 1 iter: 23 02:00:07 -5.94 -4.30 -533.176477 2 1 iter: 24 02:01:02 -6.41 -4.33 -533.176762 2 1 iter: 25 02:01:56 -6.72 -4.46 -533.176865 2 1 iter: 26 02:02:51 -6.97 -4.45 -533.176814 2 1 iter: 27 02:03:46 -6.97 -4.53 -533.176909 2 1 iter: 28 02:04:41 -6.74 -4.47 -533.176575 2 1 iter: 29 02:05:36 -7.36 -4.49 -533.176705 2 1 iter: 30 02:06:31 -7.87 -5.06 -533.176741 2 1 Converged after 30 iterations. Dipole moment: (-64.579952, -13.098458, -0.512508) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +400.298051 Potential: -567.583940 External: +0.000000 XC: -389.498179 Entropy (-ST): -1.672642 Local: +24.443648 -------------------------- Free energy: -534.013062 Extrapolated: -533.176741 Dipole-layer corrected work functions: 5.685626, 7.240532 eV Fermi level: -6.46308 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.56980 0.49604 0 337 -6.51738 0.42168 0 338 -6.45421 0.31856 0 339 -6.42350 0.26822 1 336 -6.52487 0.43317 1 337 -6.48882 0.37600 1 338 -6.45409 0.31836 1 339 -6.41380 0.25282 No gap Forces in eV/Ang: 0 O 0.00097 -0.00550 -0.31219 1 O 0.00286 0.00724 0.53637 2 O -0.45778 -0.00451 -0.66395 3 O 0.45850 -0.00407 -0.66565 4 O 0.02946 -0.07821 0.14277 5 O 0.02887 0.03251 0.55982 6 O 0.02945 -0.00239 -0.12022 7 O -0.01425 0.00882 -0.09435 8 O -0.04082 0.34908 -0.07055 9 O -0.04319 -0.07163 0.01462 10 O 0.14488 -0.10857 -0.07513 11 O -0.17746 -0.04342 -0.02223 12 O -0.06191 0.26996 0.04028 13 O -0.12459 0.00452 -0.28257 14 O 0.00073 -0.00433 -0.36994 15 O -0.00186 0.03698 0.45722 16 O -0.45709 -0.00383 -0.65501 17 O 0.45097 -0.00224 -0.65619 18 O -0.01107 -0.02198 -0.03607 19 O 0.04236 -0.15672 0.63790 20 O -0.04665 -0.04805 -0.01963 21 O 0.05984 -0.05628 0.00221 22 O -0.08870 -0.12560 0.06781 23 O -0.30564 0.07845 0.40493 24 O 0.01933 -0.06361 0.10673 25 O 0.06346 -0.01916 -0.00103 26 O -0.04028 0.00409 -0.15737 27 O -0.35708 -0.34912 0.28180 28 O -0.00301 -0.01045 -0.33965 29 O -0.00968 -0.00356 0.51701 30 O -0.45384 0.00835 -0.65934 31 O 0.45512 0.00684 -0.65973 32 O 0.01031 0.11400 0.05974 33 O 0.00462 -0.04050 0.47906 34 O 0.01173 -0.02969 -0.06467 35 O -0.01417 -0.02425 -0.03832 36 O 0.26999 0.15888 0.07748 37 O 0.02934 0.05258 -0.00664 38 O 0.07032 -0.00898 0.02339 39 O -0.02410 -0.01567 -0.02921 40 O 0.03570 -0.07876 0.36429 41 O -0.27234 0.07529 0.14474 42 O -0.13936 -0.26334 -0.57116 43 O -0.00038 0.00945 1.44482 44 O 0.00519 0.00511 1.41325 45 O -0.00536 0.00608 1.40386 46 Ru 0.00014 0.00439 1.63024 47 Ru -0.00844 0.02779 -2.39636 48 Ru -0.00191 0.02508 0.02197 49 Ru -0.03226 0.02294 -0.19561 50 Ru -0.06490 0.01382 0.00240 51 Ru -0.03192 0.06318 0.03355 52 Ru 0.47380 -0.05509 0.09516 53 Ru 0.12482 -0.35082 0.03070 54 Ru 0.00083 -0.00220 1.66018 55 Ru 0.01632 0.02095 -2.35270 56 Ru 0.00070 -0.24655 0.33046 57 Ru -0.01851 0.03225 -0.23091 58 Ru -0.06761 -0.08137 -0.00529 59 Ru -0.07405 -0.09976 0.02418 60 Ru 0.00109 0.22073 0.15270 61 Ru 0.00205 -0.00361 1.63811 62 Ru 0.00423 -0.06424 -2.41870 63 Ru 0.02739 0.03623 -0.01189 64 Ru 0.01013 -0.01157 -0.26360 65 Ru 0.02067 -0.01925 -0.11678 66 Ru 0.07027 0.19493 -0.02825 67 Ru -0.28917 0.32868 -0.18188 68 O -0.09811 -0.32360 -0.17878 69 O 0.02387 0.49093 -0.64742 70 O 0.03876 -0.06824 0.15302 71 O 0.08750 0.04883 0.01820 72 Ti 0.33901 0.46930 -0.35595 73 Ti 0.33527 -0.32528 0.27942 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ru O Ti O OTi O O O O Ou Ru O 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 3.208503 -0.020614 20.137595 ( 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 0.031120 -0.144015 23.404264 ( 0.0000, 0.0000, 0.0000) 9 O 3.216415 -0.073038 22.815628 ( 0.0000, 0.0000, 0.0000) 10 O 1.253965 1.527822 21.467809 ( 0.0000, 0.0000, 0.0000) 11 O 5.205300 1.526417 21.478161 ( 0.0000, 0.0000, 0.0000) 12 O 0.009397 -0.114998 25.726073 ( 0.0000, 0.0000, 0.0000) 13 O 4.460431 1.521525 24.622539 ( 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 3.217687 3.053903 20.170969 ( 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 0.080488 3.113317 23.472298 ( 0.0000, 0.0000, 0.0000) 23 O 3.287664 3.078928 22.642015 ( 0.0000, 0.0000, 0.0000) 24 O 1.262277 4.643691 21.399895 ( 0.0000, 0.0000, 0.0000) 25 O 5.181368 4.641380 21.426839 ( 0.0000, 0.0000, 0.0000) 26 O -0.148224 2.904133 26.070400 ( 0.0000, 0.0000, 0.0000) 27 O 4.434425 4.650647 24.790351 ( 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 3.205726 6.203393 20.161759 ( 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 0.040984 6.217142 23.381161 ( 0.0000, 0.0000, 0.0000) 37 O 3.177054 6.185970 22.545968 ( 0.0000, 0.0000, 0.0000) 38 O 1.260187 7.751552 21.398613 ( 0.0000, 0.0000, 0.0000) 39 O 5.164037 7.753866 21.423467 ( 0.0000, 0.0000, 0.0000) 40 O 0.138911 6.079030 25.914937 ( 0.0000, 0.0000, 0.0000) 41 O 4.434407 7.567765 24.815312 ( 0.0000, 0.0000, 0.0000) 42 O 2.022638 7.602888 25.004273 ( 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 0.024732 -0.035298 21.464490 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.230591 1.458291 21.449629 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.216255 -0.229452 24.879924 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.011708 1.517853 24.755573 ( 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 0.034505 3.092826 21.458591 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.225751 4.664733 21.402063 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.215036 3.008563 24.516578 ( 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 0.014651 6.208115 21.458844 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210318 7.743782 21.459087 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.022741 7.623704 24.751602 ( 0.0000, 0.0000, 0.0000) 68 O 3.434467 6.284435 27.264817 ( 0.0000, 0.0000, 0.0000) 69 O 2.091968 4.159238 25.523908 ( 0.0000, 0.0000, 0.0000) 70 O 3.289038 0.204886 26.505442 ( 0.0000, 0.0000, 0.0000) 71 O 1.953146 1.470130 24.619507 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.066711 5.934333 25.715376 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.105045 4.462235 25.036532 ( 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 02:08:36 -1.92 +inf -533.654023 3 1 iter: 2 02:09:31 -1.73 -2.25 -574.158834 4 1 iter: 3 02:10:26 -2.04 -1.33 -534.313645 3 1 iter: 4 02:11:21 -2.46 -2.14 -533.231547 3 1 iter: 5 02:12:17 -3.06 -2.95 -533.217391 3 1 iter: 6 02:13:11 -3.65 -3.01 -533.208626 3 1 iter: 7 02:14:06 -4.06 -3.19 -533.205307 3 1