___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node426.cluster Date: Sun Jan 30 13:26:49 2022 Arch: x86_64 Pid: 2768 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: -2762192.616910 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: 81.89 MiB Calculator: 227.55 MiB Density: 6.15 MiB Arrays: 1.56 MiB Localized functions: 4.01 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: 220.11 MiB Arrays psit_nG: 144.49 MiB Eigensolver: 74.54 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 411 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 411 bands from LCAO basis set O OTi 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 1.938089 4.628753 24.685927 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198301 6.222498 20.177018 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008552 6.314846 23.372080 ( 0.0000, 0.0000, 0.0000) 38 O 3.201654 6.234317 22.541598 ( 0.0000, 0.0000, 0.0000) 39 O 1.235567 7.786646 21.410038 ( 0.0000, 0.0000, 0.0000) 40 O 5.161566 7.786029 21.407110 ( 0.0000, 0.0000, 0.0000) 41 O -0.000742 6.250900 25.933079 ( 0.0000, 0.0000, 0.0000) 42 O 4.418377 7.769321 24.752075 ( 0.0000, 0.0000, 0.0000) 43 O 1.965268 7.767692 24.741988 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000111 0.009616 21.411844 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198898 1.545682 21.474577 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191747 -0.038313 24.911265 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004289 1.612307 24.656269 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000034 3.103618 21.428081 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198575 4.658458 21.457124 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191570 3.122447 24.905450 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000264 6.228886 21.448070 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199311 7.801627 21.457230 ( 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) 74 Ti -0.005213 7.771230 24.682147 ( 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 13:28:51 +0.47 +inf -734.252363 3 1 iter: 2 13:29:51 +2.00 -1.02 -1944.496546 36 1 iter: 3 13:30:52 +0.21 -0.64 -597.127137 39 1 iter: 4 13:31:52 +1.04 -1.10 -608.749996 37 1 iter: 5 13:32:52 +0.94 -1.15 -601.117086 36 1 iter: 6 13:33:53 +0.48 -1.17 -603.007660 37 1 iter: 7 13:34:54 -0.64 -1.22 -582.851520 38 1 iter: 8 13:35:54 -0.40 -1.20 -551.804327 37 1 iter: 9 13:36:55 -0.51 -1.39 -550.808319 37 1 iter: 10 13:37:55 -0.75 -1.39 -545.805789 35 1 iter: 11 13:38:55 -0.73 -1.47 -545.342789 5 1 iter: 12 13:39:55 -0.96 -1.50 -543.942604 4 1 iter: 13 13:40:56 -1.38 -1.55 -571.621775 35 1 iter: 14 13:41:56 -1.26 -1.33 -543.571228 35 1 iter: 15 13:42:56 -1.48 -1.60 -543.093354 4 1 iter: 16 13:43:56 -1.72 -1.66 -543.962468 3 1 iter: 17 13:44:57 -1.71 -1.67 -543.451821 4 1 iter: 18 13:45:57 -1.97 -1.80 -542.869480 4 1 iter: 19 13:46:57 -2.25 -1.91 -543.683630 4 1 iter: 20 13:47:57 -2.17 -1.97 -544.531575 4 1 iter: 21 13:48:57 -2.34 -1.85 -543.608834 3 1 iter: 22 13:49:57 -2.58 -2.03 -542.426138 3 1 iter: 23 13:50:58 -2.88 -2.43 -542.415455 3 1 iter: 24 13:51:58 -2.97 -2.48 -542.319086 3 1 iter: 25 13:52:58 -3.20 -2.56 -542.323768 3 1 iter: 26 13:53:58 -3.41 -2.58 -542.296151 3 1 iter: 27 13:54:59 -3.42 -2.60 -542.329038 3 1 iter: 28 13:55:59 -3.50 -2.67 -542.270576 3 1 iter: 29 13:56:59 -3.73 -2.90 -542.271472 2 1 iter: 30 13:57:59 -3.99 -2.98 -542.280454 3 1 iter: 31 13:59:00 -4.12 -2.96 -542.265661 2 1 iter: 32 14:00:00 -4.56 -3.14 -542.275789 2 1 iter: 33 14:01:01 -4.80 -3.16 -542.271168 3 1 iter: 34 14:02:01 -4.95 -3.30 -542.270700 3 1 iter: 35 14:03:01 -5.23 -3.50 -542.269511 2 1 iter: 36 14:04:02 -5.41 -3.63 -542.270170 2 1 iter: 37 14:05:02 -5.45 -3.67 -542.266407 2 1 iter: 38 14:06:02 -5.70 -3.37 -542.268925 2 1 iter: 39 14:07:03 -5.97 -3.80 -542.268462 2 1 iter: 40 14:08:03 -6.32 -3.85 -542.268976 2 1 iter: 41 14:09:03 -6.36 -3.92 -542.268493 2 1 iter: 42 14:10:04 -6.37 -3.97 -542.269188 2 1 iter: 43 14:11:04 -6.40 -4.07 -542.268232 2 1 iter: 44 14:12:05 -6.43 -3.94 -542.270529 2 1 iter: 45 14:13:05 -6.58 -3.96 -542.269119 2 1 iter: 46 14:14:05 -6.74 -4.28 -542.269468 2 1 iter: 47 14:15:05 -7.20 -4.37 -542.269274 2 1 iter: 48 14:16:05 -7.47 -4.50 -542.269341 2 1 Converged after 48 iterations. Dipole moment: (-57.639858, -56.889511, -0.629347) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.009920 Potential: -596.327297 External: +0.000000 XC: -399.614027 Entropy (-ST): -1.698449 Local: +25.511287 -------------------------- Free energy: -543.118566 Extrapolated: -542.269341 Dipole-layer corrected work functions: 5.688236, 7.597621 eV Fermi level: -6.64293 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.74266 0.48702 0 338 -6.66315 0.36692 0 339 -6.61417 0.28573 0 340 -6.57151 0.21911 1 337 -6.69490 0.41805 1 338 -6.67119 0.38012 1 339 -6.63335 0.31738 1 340 -6.61063 0.27996 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.02095 -0.35646 1 O 0.00002 -0.00220 0.47292 2 O -0.45713 -0.00072 -0.66008 3 O 0.45685 -0.00048 -0.66000 4 O -0.00171 -0.01568 0.02957 5 O 0.00453 0.02168 0.20896 6 O 0.01328 0.01973 -0.07481 7 O -0.01293 0.01903 -0.07412 8 O 0.00294 0.48666 -1.36087 9 O -0.01662 0.07118 -0.00065 10 O 0.00032 -0.05136 -0.00369 11 O -0.01217 -0.04537 -0.03032 12 O 0.00589 1.51868 1.05857 13 O 0.02193 0.03228 -0.03123 14 O 0.00043 -0.01382 -0.36796 15 O 0.00040 0.00922 0.48396 16 O -0.45061 -0.00566 -0.64904 17 O 0.45046 -0.00600 -0.64918 18 O 0.00028 0.00896 -0.00686 19 O 0.00625 -0.09225 0.41398 20 O -0.04627 -0.01202 -0.02603 21 O 0.04609 -0.01102 -0.02417 22 O 0.01776 -0.38445 -0.34458 23 O -0.02594 -0.01878 -0.02607 24 O -0.06537 0.10509 -0.05033 25 O 0.06054 0.10405 -0.01597 26 O 0.01219 -0.45543 -0.04680 27 O -0.04824 -0.21534 0.00934 28 O 0.03835 -0.20317 0.01227 29 O 0.00033 -0.03148 -0.38140 30 O -0.00029 -0.00780 0.53391 31 O -0.45468 0.00776 -0.65306 32 O 0.45503 0.00782 -0.65325 33 O -0.00664 -0.01782 0.00413 34 O 0.00906 -0.02301 0.43067 35 O -0.03515 0.00241 -0.04739 36 O 0.03487 0.00211 -0.04572 37 O 0.00108 -0.65880 -0.60544 38 O -0.01155 -0.00316 -0.14866 39 O -0.03591 -0.02232 -0.05872 40 O 0.02634 -0.00831 -0.06283 41 O -0.01197 -0.32758 -0.54317 42 O -0.34107 0.29421 -0.02456 43 O 0.33607 0.31567 -0.08598 44 O -0.00014 0.01020 1.45184 45 O 0.00003 -0.01342 1.43417 46 O 0.00008 0.00053 1.40507 47 Ru 0.00008 -0.00093 1.63707 48 Ru 0.00053 0.01318 -2.39771 49 Ru -0.00019 0.04853 0.24698 50 Ru -0.00162 0.00438 -0.38056 51 Ru 0.01358 0.19992 0.18004 52 Ru 0.00040 -0.00436 0.00242 53 Ru -0.00395 -0.49505 0.44162 54 Ru -0.01726 -0.63866 0.57274 55 Ru 0.00032 0.00073 1.63978 56 Ru 0.00004 0.05137 -2.36315 57 Ru -0.00145 -0.07729 0.38436 58 Ru -0.00333 0.15841 -0.31805 59 Ru -0.00209 0.15519 0.21777 60 Ru -0.00162 0.01451 0.05103 61 Ru 0.01923 0.08634 0.10521 62 Ru 0.00022 0.00131 1.64314 63 Ru -0.00006 -0.06450 -2.37895 64 Ru 0.00143 0.05137 0.31729 65 Ru -0.00228 -0.10474 -0.31668 66 Ru 0.01037 -0.06929 0.20088 67 Ru -0.00456 -0.04310 0.10934 68 O 0.03945 -0.03494 0.06080 69 O -0.00872 0.01625 -0.02419 70 O -0.00089 -0.02284 -0.36911 71 O -0.02384 0.03493 -0.02004 72 Ti 0.02380 0.47987 -0.01063 73 Ti -0.01312 1.15279 -0.05548 74 Ti 0.02920 -1.20947 1.10812 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi 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 3.197926 0.003027 20.154952 ( 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 -0.006215 0.019895 23.348094 ( 0.0000, 0.0000, 0.0000) 9 O 3.202028 -0.002950 22.763310 ( 0.0000, 0.0000, 0.0000) 10 O 1.254046 1.549505 21.410379 ( 0.0000, 0.0000, 0.0000) 11 O 5.143103 1.548210 21.409916 ( 0.0000, 0.0000, 0.0000) 12 O -0.002121 0.047147 25.692798 ( 0.0000, 0.0000, 0.0000) 13 O 4.422436 1.574748 24.664495 ( 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 3.197350 3.112654 20.174122 ( 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 -0.007640 3.031360 23.344026 ( 0.0000, 0.0000, 0.0000) 23 O 3.203273 3.111326 22.719985 ( 0.0000, 0.0000, 0.0000) 24 O 1.231708 4.669327 21.436957 ( 0.0000, 0.0000, 0.0000) 25 O 5.163807 4.669463 21.430229 ( 0.0000, 0.0000, 0.0000) 26 O -0.000694 3.057519 25.946459 ( 0.0000, 0.0000, 0.0000) 27 O 4.447863 4.624095 24.709108 ( 0.0000, 0.0000, 0.0000) 28 O 1.938637 4.625850 24.686102 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198206 6.222244 20.177077 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008536 6.305434 23.363431 ( 0.0000, 0.0000, 0.0000) 38 O 3.201489 6.234272 22.539475 ( 0.0000, 0.0000, 0.0000) 39 O 1.235054 7.786327 21.409199 ( 0.0000, 0.0000, 0.0000) 40 O 5.161942 7.785910 21.406213 ( 0.0000, 0.0000, 0.0000) 41 O -0.000913 6.246220 25.925319 ( 0.0000, 0.0000, 0.0000) 42 O 4.413505 7.773524 24.751724 ( 0.0000, 0.0000, 0.0000) 43 O 1.970069 7.772202 24.740760 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000305 0.012472 21.414416 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198904 1.545620 21.474611 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191691 -0.045385 24.917574 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004536 1.603183 24.664451 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000064 3.105835 21.431192 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198552 4.658665 21.457852 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191845 3.123680 24.906953 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000116 6.227896 21.450940 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199246 7.801012 21.458792 ( 0.0000, 0.0000, 0.0000) 68 O 3.170961 6.137571 26.825940 ( 0.0000, 0.0000, 0.0000) 69 O 3.171655 3.036043 26.579964 ( 0.0000, 0.0000, 0.0000) 70 O 3.180831 0.132594 26.584125 ( 0.0000, 0.0000, 0.0000) 71 O 1.963994 1.572551 24.644582 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.190589 6.164184 25.183284 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001693 4.675629 25.025183 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004796 7.753952 24.697977 ( 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 14:18:22 -2.01 +inf -542.644749 3 1 iter: 2 14:19:22 -2.15 -2.45 -560.319668 3 1 iter: 3 14:20:23 -2.48 -1.50 -542.550485 4 1 iter: 4 14:21:23 -3.04 -2.48 -542.444235 3 1 iter: 5 14:22:24 -3.50 -3.02 -542.437073 3 1 iter: 6 14:23:24 -3.86 -3.04 -542.422389 2 1 iter: 7 14:24:25 -4.01 -3.07 -542.415484 3 1 iter: 8 14:25:25 -4.33 -3.18 -542.427010 3 1 iter: 9 14:26:25 -4.57 -3.25 -542.417875 3 1 iter: 10 14:27:25 -4.58 -3.43 -542.419991 2 1 iter: 11 14:28:26 -4.61 -3.48 -542.426798 2 1 iter: 12 14:29:26 -4.85 -3.24 -542.418316 2 1 iter: 13 14:30:26 -5.13 -3.67 -542.419396 3 1 iter: 14 14:31:26 -5.49 -3.49 -542.418239 2 1 iter: 15 14:32:27 -5.36 -3.72 -542.413950 2 1 iter: 16 14:33:27 -6.01 -3.84 -542.414595 2 1 iter: 17 14:34:27 -6.25 -3.91 -542.417110 2 1 iter: 18 14:35:28 -6.17 -3.89 -542.414924 2 1 iter: 19 14:36:28 -6.42 -4.03 -542.415319 2 1 iter: 20 14:37:28 -6.40 -4.13 -542.415305 2 1 iter: 21 14:38:29 -6.29 -4.24 -542.415637 2 1 iter: 22 14:39:29 -6.32 -4.44 -542.415122 2 1 iter: 23 14:40:29 -6.30 -4.29 -542.416726 2 1 iter: 24 14:41:30 -6.86 -4.17 -542.415716 2 1 iter: 25 14:42:30 -7.16 -4.74 -542.415768 2 1 iter: 26 14:43:31 -7.52 -4.55 -542.415771 2 1 Converged after 26 iterations. Dipole moment: (-57.680525, -58.688578, -0.599856) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.711789 Potential: -596.998476 External: +0.000000 XC: -399.826612 Entropy (-ST): -1.695535 Local: +25.545296 -------------------------- Free energy: -543.263538 Extrapolated: -542.415771 Dipole-layer corrected work functions: 5.687550, 7.507461 eV Fermi level: -6.59751 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.69744 0.48729 0 338 -6.61808 0.36750 0 339 -6.56629 0.28173 0 340 -6.52696 0.22041 1 337 -6.65170 0.42151 1 338 -6.62639 0.38115 1 339 -6.58812 0.31771 1 340 -6.56251 0.27559 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00009 0.01980 -0.34881 1 O 0.00008 -0.00137 0.47818 2 O -0.46100 -0.00103 -0.66817 3 O 0.46072 -0.00093 -0.66812 4 O -0.00185 -0.01714 0.02938 5 O 0.00523 0.02508 0.21801 6 O 0.01756 0.01860 -0.07808 7 O -0.01717 0.01792 -0.07740 8 O 0.01775 0.31321 -0.71507 9 O -0.01453 0.05069 0.02250 10 O 0.02146 -0.01424 -0.02180 11 O -0.03025 -0.00808 -0.04530 12 O -0.00721 0.82809 0.79435 13 O -0.03922 -0.00420 0.00752 14 O 0.00048 -0.00840 -0.36161 15 O 0.00038 0.00801 0.48817 16 O -0.45494 -0.00587 -0.65763 17 O 0.45484 -0.00598 -0.65777 18 O 0.00010 0.00972 -0.00300 19 O 0.00606 -0.07625 0.42429 20 O -0.04422 -0.01219 -0.02924 21 O 0.04409 -0.01121 -0.02745 22 O 0.01146 -0.40774 -0.19481 23 O -0.02308 -0.00768 -0.00128 24 O -0.03029 0.09120 -0.02387 25 O 0.03076 0.09170 0.00598 26 O 0.00955 -0.25363 -0.17283 27 O 0.01905 -0.07830 0.02732 28 O -0.01642 -0.06797 0.04297 29 O 0.00035 -0.03020 -0.37640 30 O -0.00018 -0.00702 0.53845 31 O -0.45867 0.00829 -0.66146 32 O 0.45882 0.00845 -0.66162 33 O -0.00604 -0.01306 0.00137 34 O 0.00929 -0.02310 0.44206 35 O -0.03165 0.00309 -0.05023 36 O 0.03142 0.00279 -0.04849 37 O 0.01147 -0.39767 -0.02207 38 O -0.00858 -0.00787 -0.06820 39 O -0.02874 -0.02326 -0.03383 40 O 0.02194 -0.01185 -0.03605 41 O -0.01340 0.07041 -0.19859 42 O -0.06142 0.17244 0.00332 43 O 0.01465 0.19541 -0.07887 44 O -0.00009 0.01054 1.44840 45 O 0.00003 -0.01380 1.43044 46 O 0.00011 0.00088 1.40218 47 Ru 0.00016 -0.00073 1.64201 48 Ru 0.00049 0.01330 -2.40246 49 Ru -0.00016 0.04713 0.25344 50 Ru -0.00185 0.00288 -0.38147 51 Ru 0.00789 0.14775 0.01456 52 Ru -0.00133 -0.01230 0.00543 53 Ru -0.00228 -0.06433 -0.06447 54 Ru -0.00894 -0.18734 0.30879 55 Ru 0.00024 0.00041 1.64622 56 Ru 0.00001 0.05098 -2.36769 57 Ru -0.00154 -0.07712 0.38528 58 Ru -0.00342 0.15224 -0.30936 59 Ru -0.00181 0.06359 0.17308 60 Ru -0.00222 -0.01735 -0.00290 61 Ru 0.00778 -0.09701 -0.02159 62 Ru 0.00026 0.00093 1.65067 63 Ru -0.00010 -0.06487 -2.38438 64 Ru 0.00116 0.05165 0.32096 65 Ru -0.00263 -0.10647 -0.31332 66 Ru 0.00615 -0.02609 -0.14154 67 Ru -0.00333 0.00776 0.03914 68 O 0.03746 -0.00289 -0.02305 69 O -0.00852 0.00788 0.06716 70 O -0.00601 0.01880 0.08940 71 O 0.03935 -0.00698 0.01811 72 Ti 0.01726 0.24895 0.02705 73 Ti -0.00542 0.31485 -0.28028 74 Ti 0.01567 -0.73945 0.82290 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi 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 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 3.197867 0.002480 20.155899 ( 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 -0.005698 0.030631 23.322649 ( 0.0000, 0.0000, 0.0000) 9 O 3.201552 -0.001241 22.763948 ( 0.0000, 0.0000, 0.0000) 10 O 1.254658 1.548908 21.409745 ( 0.0000, 0.0000, 0.0000) 11 O 5.142196 1.547810 21.408513 ( 0.0000, 0.0000, 0.0000) 12 O -0.002304 0.076399 25.719368 ( 0.0000, 0.0000, 0.0000) 13 O 4.421402 1.574749 24.664592 ( 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 3.197354 3.112964 20.174011 ( 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 -0.007248 3.018316 23.337191 ( 0.0000, 0.0000, 0.0000) 23 O 3.202519 3.111038 22.719851 ( 0.0000, 0.0000, 0.0000) 24 O 1.230601 4.672316 21.436089 ( 0.0000, 0.0000, 0.0000) 25 O 5.164909 4.672462 21.430339 ( 0.0000, 0.0000, 0.0000) 26 O -0.000377 3.048595 25.941365 ( 0.0000, 0.0000, 0.0000) 27 O 4.448225 4.621061 24.709921 ( 0.0000, 0.0000, 0.0000) 28 O 1.938313 4.623155 24.687371 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198009 6.221805 20.177131 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008206 6.291650 23.360536 ( 0.0000, 0.0000, 0.0000) 38 O 3.201201 6.234036 22.536977 ( 0.0000, 0.0000, 0.0000) 39 O 1.234102 7.785582 21.408016 ( 0.0000, 0.0000, 0.0000) 40 O 5.162665 7.785542 21.404952 ( 0.0000, 0.0000, 0.0000) 41 O -0.001340 6.246998 25.917634 ( 0.0000, 0.0000, 0.0000) 42 O 4.410480 7.779533 24.751727 ( 0.0000, 0.0000, 0.0000) 43 O 1.971744 7.778945 24.738193 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000580 0.017426 21.415504 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198867 1.545253 21.474775 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191611 -0.049069 24.917392 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004855 1.595461 24.675383 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000123 3.108226 21.436933 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198482 4.658226 21.457961 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192138 3.121242 24.906732 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000097 6.226894 21.447663 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199134 7.801071 21.460315 ( 0.0000, 0.0000, 0.0000) 68 O 3.172175 6.137358 26.825511 ( 0.0000, 0.0000, 0.0000) 69 O 3.171379 3.036328 26.581785 ( 0.0000, 0.0000, 0.0000) 70 O 3.180656 0.133044 26.585287 ( 0.0000, 0.0000, 0.0000) 71 O 1.965025 1.572483 24.645023 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.191170 6.173066 25.184014 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001897 4.688905 25.016998 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004241 7.728380 24.725545 ( 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 14:45:46 -1.81 +inf -542.592043 3 1 iter: 2 14:46:46 -2.24 -2.52 -549.776428 4 1 iter: 3 14:47:46 -2.50 -1.70 -542.720436 3 1 iter: 4 14:48:46 -3.03 -2.42 -542.562997 3 1 iter: 5 14:49:47 -3.71 -2.72 -542.532920 3 1 iter: 6 14:50:47 -3.93 -3.10 -542.520687 3 1 iter: 7 14:51:46 -4.14 -2.99 -542.522132 3 1 iter: 8 14:52:46 -3.86 -3.16 -542.522635 3 1 iter: 9 14:53:46 -4.11 -3.24 -542.515909 2 1 iter: 10 14:54:46 -4.39 -3.40 -542.520107 3 1 iter: 11 14:55:46 -4.63 -3.22 -542.521954 3 1 iter: 12 14:56:46 -4.71 -3.33 -542.508873 3 1 iter: 13 14:57:46 -4.92 -3.50 -542.510331 2 1 iter: 14 14:58:46 -5.10 -3.54 -542.513558 2 1 iter: 15 14:59:47 -5.32 -3.71 -542.510374 1 1 iter: 16 15:00:47 -5.72 -3.73 -542.511127 2 1 iter: 17 15:01:47 -5.95 -3.93 -542.513089 3 1 iter: 18 15:02:48 -6.19 -3.93 -542.511932 2 1 iter: 19 15:03:48 -6.11 -4.10 -542.510972 2 1 iter: 20 15:04:49 -6.14 -3.86 -542.513184 2 1 iter: 21 15:05:49 -6.44 -4.05 -542.512323 2 1 iter: 22 15:06:49 -6.40 -4.33 -542.512151 2 1 iter: 23 15:07:50 -6.45 -4.42 -542.512854 2 1 iter: 24 15:08:50 -6.59 -4.39 -542.512548 2 1 iter: 25 15:09:50 -6.74 -4.39 -542.511788 2 1 iter: 26 15:10:51 -7.12 -4.38 -542.512352 2 1 iter: 27 15:11:51 -7.30 -4.70 -542.512379 2 1 iter: 28 15:12:51 -7.43 -4.74 -542.512158 2 1 Converged after 28 iterations. Dipole moment: (-57.762877, -61.274695, -0.572215) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.585071 Potential: -596.907935 External: +0.000000 XC: -399.891109 Entropy (-ST): -1.691946 Local: +25.547789 -------------------------- Free energy: -543.358131 Extrapolated: -542.512158 Dipole-layer corrected work functions: 5.688001, 7.424052 eV Fermi level: -6.55603 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.65590 0.48720 0 338 -6.57668 0.36763 0 339 -6.52388 0.28021 0 340 -6.48675 0.22228 1 337 -6.61378 0.42700 1 338 -6.58554 0.38217 1 339 -6.54668 0.31776 1 340 -6.51758 0.27004 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.01812 -0.34507 1 O 0.00012 -0.00066 0.48316 2 O -0.46031 -0.00134 -0.66796 3 O 0.46000 -0.00124 -0.66794 4 O -0.00199 -0.01165 0.01446 5 O 0.00596 0.03174 0.21296 6 O 0.02065 0.01676 -0.07771 7 O -0.02027 0.01613 -0.07701 8 O -0.02289 0.15384 0.03228 9 O -0.00829 0.02615 0.04312 10 O 0.05996 0.03603 -0.06222 11 O -0.06478 0.04050 -0.07896 12 O -0.01549 0.14189 0.51786 13 O -0.06258 -0.03176 0.02072 14 O 0.00047 0.00149 -0.35919 15 O 0.00042 0.00706 0.49044 16 O -0.45494 -0.00558 -0.65807 17 O 0.45484 -0.00569 -0.65819 18 O -0.00014 0.00299 -0.00192 19 O 0.00578 -0.05478 0.44662 20 O -0.04490 -0.01199 -0.02917 21 O 0.04485 -0.01112 -0.02762 22 O 0.00808 -0.37292 0.01539 23 O -0.01767 0.00176 0.02432 24 O 0.00389 0.04820 -0.00701 25 O -0.00005 0.04856 0.01403 26 O 0.00758 0.00554 -0.26116 27 O 0.08655 0.03462 0.04616 28 O -0.07931 0.03696 0.06937 29 O 0.00039 -0.03004 -0.38040 30 O -0.00005 -0.00630 0.54069 31 O -0.45790 0.00853 -0.66162 32 O 0.45802 0.00864 -0.66178 33 O -0.00467 -0.00360 0.00027 34 O 0.00914 -0.02042 0.43059 35 O -0.02962 0.00390 -0.04913 36 O 0.02946 0.00371 -0.04745 37 O 0.00614 -0.22339 0.44371 38 O -0.00475 -0.01064 0.00580 39 O -0.02046 -0.01454 -0.02052 40 O 0.01706 -0.00893 -0.01837 41 O -0.01558 0.27397 0.16982 42 O 0.22199 0.04097 0.01243 43 O -0.23681 0.07738 -0.04210 44 O -0.00005 0.01066 1.44645 45 O 0.00006 -0.01359 1.42845 46 O 0.00012 0.00090 1.40066 47 Ru 0.00018 -0.00071 1.64090 48 Ru 0.00042 0.01449 -2.40217 49 Ru -0.00019 0.04420 0.26165 50 Ru -0.00211 0.00956 -0.38574 51 Ru 0.00069 0.04426 -0.11261 52 Ru -0.00403 -0.00546 -0.00313 53 Ru -0.01037 0.33285 -0.07263 54 Ru 0.00329 0.06985 -0.00356 55 Ru 0.00024 0.00144 1.64735 56 Ru -0.00004 0.05131 -2.36791 57 Ru -0.00159 -0.07717 0.38578 58 Ru -0.00340 0.12549 -0.30670 59 Ru -0.00088 -0.03137 0.02933 60 Ru -0.00254 -0.01656 -0.04124 61 Ru -0.00723 -0.17407 -0.00328 62 Ru 0.00027 -0.00022 1.65438 63 Ru -0.00012 -0.06683 -2.38473 64 Ru 0.00062 0.05284 0.32551 65 Ru -0.00299 -0.09966 -0.32239 66 Ru 0.00011 0.04908 -0.30210 67 Ru -0.00241 0.02155 -0.02900 68 O 0.03248 0.03107 -0.01662 69 O -0.00735 0.01003 0.01782 70 O -0.00615 0.00819 0.05704 71 O 0.05654 -0.03118 0.02562 72 Ti 0.00706 0.00923 -0.02905 73 Ti 0.00566 -0.38752 -0.49942 74 Ti 0.01186 -0.25044 0.44739 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi 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 3.197802 0.002017 20.156593 ( 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 -0.005993 0.038835 23.310536 ( 0.0000, 0.0000, 0.0000) 9 O 3.201177 0.000076 22.765021 ( 0.0000, 0.0000, 0.0000) 10 O 1.256069 1.549271 21.408269 ( 0.0000, 0.0000, 0.0000) 11 O 5.140554 1.548347 21.406362 ( 0.0000, 0.0000, 0.0000) 12 O -0.002654 0.093802 25.741941 ( 0.0000, 0.0000, 0.0000) 13 O 4.419886 1.574219 24.664932 ( 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 3.197353 3.113153 20.173913 ( 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 -0.006898 3.005304 23.334150 ( 0.0000, 0.0000, 0.0000) 23 O 3.201833 3.110917 22.720211 ( 0.0000, 0.0000, 0.0000) 24 O 1.230103 4.674600 21.435497 ( 0.0000, 0.0000, 0.0000) 25 O 5.165467 4.674754 21.430602 ( 0.0000, 0.0000, 0.0000) 26 O -0.000080 3.044308 25.934303 ( 0.0000, 0.0000, 0.0000) 27 O 4.449926 4.620052 24.711145 ( 0.0000, 0.0000, 0.0000) 28 O 1.936736 4.622344 24.689220 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197830 6.221532 20.177168 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007974 6.280469 23.366499 ( 0.0000, 0.0000, 0.0000) 38 O 3.200974 6.233735 22.535788 ( 0.0000, 0.0000, 0.0000) 39 O 1.233261 7.784974 21.407022 ( 0.0000, 0.0000, 0.0000) 40 O 5.163331 7.785216 21.403961 ( 0.0000, 0.0000, 0.0000) 41 O -0.001832 6.251641 25.916760 ( 0.0000, 0.0000, 0.0000) 42 O 4.412837 7.783284 24.751893 ( 0.0000, 0.0000, 0.0000) 43 O 1.968648 7.783742 24.736232 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000728 0.020579 21.414195 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198776 1.545013 21.474771 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191361 -0.045213 24.917437 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004949 1.592200 24.680754 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000167 3.108885 21.440092 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198403 4.657804 21.457338 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192151 3.117253 24.906973 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000203 6.227334 21.441219 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199034 7.801374 21.460589 ( 0.0000, 0.0000, 0.0000) 68 O 3.173354 6.137799 26.825257 ( 0.0000, 0.0000, 0.0000) 69 O 3.171113 3.036678 26.582626 ( 0.0000, 0.0000, 0.0000) 70 O 3.180474 0.133268 26.585489 ( 0.0000, 0.0000, 0.0000) 71 O 1.966410 1.571952 24.645609 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.191578 6.177728 25.183612 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001892 4.689267 25.004098 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003723 7.711018 24.747171 ( 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 15:15:06 -2.10 +inf -542.575773 3 1 iter: 2 15:16:06 -2.93 -3.00 -542.578729 3 1 iter: 3 15:17:07 -3.35 -2.75 -542.793111 3 1 iter: 4 15:18:07 -3.67 -2.46 -542.563752 3 1 iter: 5 15:19:07 -3.98 -3.05 -542.557836 3 1 iter: 6 15:20:07 -4.24 -3.19 -542.560792 3 1 iter: 7 15:21:07 -4.49 -3.40 -542.558433 3 1 iter: 8 15:22:08 -4.65 -3.49 -542.561273 2 1 iter: 9 15:23:08 -4.54 -3.43 -542.553357 3 1 iter: 10 15:24:08 -4.66 -3.06 -542.561082 3 1 iter: 11 15:25:09 -4.92 -3.55 -542.559516 3 1 iter: 12 15:26:09 -5.37 -3.51 -542.557322 3 1 iter: 13 15:27:09 -5.60 -3.88 -542.554512 2 1 iter: 14 15:28:10 -5.63 -3.83 -542.557606 2 1 iter: 15 15:29:11 -5.84 -3.87 -542.555754 2 1 iter: 16 15:30:11 -6.12 -4.18 -542.555992 2 1 iter: 17 15:31:11 -6.28 -4.21 -542.556143 2 1 iter: 18 15:32:12 -6.44 -4.22 -542.555679 2 1 iter: 19 15:33:12 -6.44 -4.12 -542.555312 2 1 iter: 20 15:34:12 -6.71 -4.20 -542.556887 2 1 iter: 21 15:35:13 -6.86 -4.26 -542.555930 2 1 iter: 22 15:36:13 -6.89 -4.50 -542.555788 2 1 iter: 23 15:37:13 -7.11 -4.45 -542.556479 2 1 iter: 24 15:38:14 -7.38 -4.41 -542.556197 2 1 iter: 25 15:39:14 -7.63 -4.73 -542.556045 2 1 Converged after 25 iterations. Dipole moment: (-57.779381, -63.109421, -0.561118) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.123545 Potential: -596.544543 External: +0.000000 XC: -399.838754 Entropy (-ST): -1.687454 Local: +25.547434 -------------------------- Free energy: -543.399772 Extrapolated: -542.556045 Dipole-layer corrected work functions: 5.687798, 7.390180 eV Fermi level: -6.53899 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63892 0.48729 0 338 -6.55961 0.36758 0 339 -6.50710 0.28063 0 340 -6.47060 0.22360 1 337 -6.59830 0.42938 1 338 -6.56889 0.38280 1 339 -6.52951 0.31755 1 340 -6.49818 0.26626 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 0.01785 -0.34232 1 O 0.00014 -0.00039 0.48538 2 O -0.46061 -0.00171 -0.66709 3 O 0.46029 -0.00159 -0.66708 4 O -0.00199 -0.00843 -0.00358 5 O 0.00675 0.03718 0.20014 6 O 0.02180 0.01560 -0.07716 7 O -0.02143 0.01497 -0.07641 8 O -0.01867 0.08070 0.30350 9 O -0.00263 0.01335 0.02894 10 O 0.08048 0.05743 -0.09773 11 O -0.08445 0.06135 -0.11025 12 O 0.01383 -0.03434 0.33618 13 O -0.05475 -0.04552 0.02316 14 O 0.00046 0.00808 -0.35631 15 O 0.00044 0.00642 0.48997 16 O -0.45572 -0.00524 -0.65762 17 O 0.45562 -0.00534 -0.65772 18 O -0.00046 0.00136 -0.00800 19 O 0.00556 -0.04242 0.45556 20 O -0.04613 -0.01186 -0.02918 21 O 0.04609 -0.01110 -0.02797 22 O 0.00297 -0.27744 0.07524 23 O -0.01351 0.00833 0.03341 24 O 0.00641 0.00821 -0.00520 25 O -0.00219 0.00958 0.00955 26 O 0.00572 0.15901 -0.24836 27 O 0.07123 0.03890 0.05191 28 O -0.06811 0.03733 0.06976 29 O 0.00043 -0.03071 -0.38321 30 O 0.00007 -0.00575 0.54072 31 O -0.45792 0.00866 -0.66106 32 O 0.45801 0.00874 -0.66120 33 O -0.00343 0.00232 -0.00091 34 O 0.00865 -0.01558 0.41344 35 O -0.02891 0.00446 -0.04794 36 O 0.02876 0.00440 -0.04638 37 O -0.00892 -0.17009 0.49790 38 O -0.00299 -0.01142 0.02970 39 O -0.01620 -0.00537 -0.01440 40 O 0.01339 -0.00462 -0.00964 41 O -0.01154 0.12019 0.31496 42 O 0.24940 0.04780 0.02246 43 O -0.23641 0.05559 0.00473 44 O -0.00002 0.01078 1.44612 45 O 0.00009 -0.01341 1.42828 46 O 0.00014 0.00080 1.40003 47 Ru 0.00018 -0.00056 1.64037 48 Ru 0.00036 0.01525 -2.40201 49 Ru -0.00027 0.04281 0.26414 50 Ru -0.00234 0.01799 -0.39208 51 Ru -0.00578 -0.01543 -0.08627 52 Ru -0.00442 -0.00247 -0.00385 53 Ru -0.00460 0.33249 -0.11879 54 Ru 0.00470 -0.01576 -0.10933 55 Ru 0.00025 0.00232 1.64823 56 Ru -0.00010 0.05199 -2.36770 57 Ru -0.00159 -0.07825 0.38409 58 Ru -0.00320 0.10130 -0.31138 59 Ru -0.00021 -0.06333 -0.08150 60 Ru -0.00219 -0.00603 -0.02946 61 Ru -0.00884 -0.07764 -0.01669 62 Ru 0.00027 -0.00118 1.65719 63 Ru -0.00014 -0.06840 -2.38425 64 Ru 0.00015 0.05379 0.32415 65 Ru -0.00319 -0.09171 -0.33655 66 Ru -0.00408 0.07179 -0.17872 67 Ru -0.00133 0.02550 -0.03127 68 O 0.02929 0.04477 -0.04964 69 O -0.00643 0.00811 0.02011 70 O -0.00699 0.00939 0.09080 71 O 0.04039 -0.03899 0.02151 72 Ti 0.00336 -0.06311 -0.02834 73 Ti 0.00558 -0.43042 -0.49149 74 Ti -0.00521 0.01383 0.22037 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 3.197685 0.001318 20.157204 ( 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 -0.006626 0.050235 23.301958 ( 0.0000, 0.0000, 0.0000) 9 O 3.200713 0.001886 22.766656 ( 0.0000, 0.0000, 0.0000) 10 O 1.259455 1.550892 21.404308 ( 0.0000, 0.0000, 0.0000) 11 O 5.136804 1.550253 21.401364 ( 0.0000, 0.0000, 0.0000) 12 O -0.002462 0.115025 25.775023 ( 0.0000, 0.0000, 0.0000) 13 O 4.417223 1.572665 24.665721 ( 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 3.197340 3.113403 20.173564 ( 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 -0.006451 2.985078 23.331873 ( 0.0000, 0.0000, 0.0000) 23 O 3.200764 3.110962 22.721299 ( 0.0000, 0.0000, 0.0000) 24 O 1.229518 4.677221 21.434613 ( 0.0000, 0.0000, 0.0000) 25 O 5.166194 4.677417 21.431002 ( 0.0000, 0.0000, 0.0000) 26 O 0.000380 3.042943 25.921428 ( 0.0000, 0.0000, 0.0000) 27 O 4.452963 4.619156 24.713635 ( 0.0000, 0.0000, 0.0000) 28 O 1.933834 4.621632 24.692721 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197554 6.221282 20.177191 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008036 6.263303 23.382018 ( 0.0000, 0.0000, 0.0000) 38 O 3.200646 6.233153 22.534880 ( 0.0000, 0.0000, 0.0000) 39 O 1.231941 7.784215 21.405524 ( 0.0000, 0.0000, 0.0000) 40 O 5.164380 7.784777 21.402578 ( 0.0000, 0.0000, 0.0000) 41 O -0.002605 6.256855 25.922012 ( 0.0000, 0.0000, 0.0000) 42 O 4.419782 7.789323 24.752566 ( 0.0000, 0.0000, 0.0000) 43 O 1.961375 7.790874 24.734353 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000752 0.023773 21.411757 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198582 1.544707 21.474692 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191040 -0.035622 24.915705 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004995 1.585677 24.685123 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000220 3.108469 21.441525 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198270 4.657347 21.456307 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192028 3.112408 24.907016 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000227 6.229283 21.432170 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198894 7.802155 21.460550 ( 0.0000, 0.0000, 0.0000) 68 O 3.175336 6.139226 26.823789 ( 0.0000, 0.0000, 0.0000) 69 O 3.170672 3.037255 26.583974 ( 0.0000, 0.0000, 0.0000) 70 O 3.180117 0.133674 26.587013 ( 0.0000, 0.0000, 0.0000) 71 O 1.968554 1.570593 24.646608 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192133 6.182291 25.182606 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001813 4.683794 24.979776 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003340 7.691161 24.776591 ( 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 15:41:29 -1.79 +inf -542.634761 3 1 iter: 2 15:42:29 -2.53 -2.70 -544.304374 3 1 iter: 3 15:43:30 -2.90 -2.01 -542.656640 3 1 iter: 4 15:44:30 -3.50 -2.58 -542.617065 3 1 iter: 5 15:45:30 -3.73 -2.96 -542.599931 3 1 iter: 6 15:46:31 -4.02 -3.03 -542.601931 3 1 iter: 7 15:47:31 -4.23 -3.20 -542.592869 3 1 iter: 8 15:48:32 -4.31 -3.27 -542.611249 3 1 iter: 9 15:49:32 -4.59 -3.08 -542.595144 2 1 iter: 10 15:50:32 -4.55 -3.40 -542.594183 2 1 iter: 11 15:51:32 -4.58 -3.51 -542.601347 3 1 iter: 12 15:52:32 -4.70 -3.21 -542.595233 3 1 iter: 13 15:53:33 -4.94 -3.62 -542.588834 3 1 iter: 14 15:54:33 -5.58 -3.61 -542.592643 2 1 iter: 15 15:55:34 -5.71 -3.84 -542.591458 2 1 iter: 16 15:56:34 -5.78 -3.92 -542.590202 2 1 iter: 17 15:57:34 -5.94 -3.81 -542.592044 2 1 iter: 18 15:58:35 -6.19 -3.88 -542.591531 2 1 iter: 19 15:59:35 -6.39 -4.06 -542.590515 2 1 iter: 20 16:00:35 -6.28 -4.02 -542.591798 2 1 iter: 21 16:01:35 -6.26 -4.25 -542.592401 2 1 iter: 22 16:02:36 -6.34 -4.25 -542.591094 2 1 iter: 23 16:03:36 -6.69 -4.26 -542.591816 2 1 iter: 24 16:04:36 -6.98 -4.42 -542.591784 2 1 iter: 25 16:05:36 -7.21 -4.48 -542.591545 2 1 iter: 26 16:06:37 -7.21 -4.67 -542.591527 2 1 iter: 27 16:07:37 -7.34 -4.60 -542.592015 2 1 iter: 28 16:08:37 -7.74 -4.68 -542.591710 2 1 Converged after 28 iterations. Dipole moment: (-57.780789, -65.454375, -0.556696) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.946161 Potential: -595.591728 External: +0.000000 XC: -399.656420 Entropy (-ST): -1.681766 Local: +25.551161 -------------------------- Free energy: -543.432594 Extrapolated: -542.591710 Dipole-layer corrected work functions: 5.687681, 7.376649 eV Fermi level: -6.53216 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63229 0.48754 0 338 -6.55271 0.36746 0 339 -6.50081 0.28150 0 340 -6.46457 0.22478 1 337 -6.59234 0.43070 1 338 -6.56237 0.38329 1 339 -6.52216 0.31667 1 340 -6.48906 0.26258 Gap: 0.031 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 0.01823 -0.33853 1 O 0.00020 -0.00042 0.48836 2 O -0.46013 -0.00218 -0.66697 3 O 0.45982 -0.00205 -0.66698 4 O -0.00141 -0.00484 -0.02870 5 O 0.00756 0.04324 0.18513 6 O 0.02315 0.01456 -0.07599 7 O -0.02281 0.01397 -0.07522 8 O -0.02558 0.09030 0.46817 9 O 0.00374 -0.00293 -0.00162 10 O 0.07370 0.06677 -0.11541 11 O -0.07354 0.07173 -0.11946 12 O 0.00233 -0.25737 0.00704 13 O -0.00746 -0.05126 0.00991 14 O 0.00040 0.01502 -0.35115 15 O 0.00046 0.00584 0.48932 16 O -0.45571 -0.00471 -0.65791 17 O 0.45564 -0.00480 -0.65799 18 O -0.00101 0.00404 -0.01710 19 O 0.00527 -0.02683 0.45234 20 O -0.04747 -0.01157 -0.02804 21 O 0.04741 -0.01095 -0.02728 22 O -0.01240 -0.12024 0.11303 23 O -0.00564 0.01115 0.03994 24 O -0.00946 -0.04777 -0.00350 25 O 0.00945 -0.04841 0.00147 26 O 0.00443 0.29393 -0.17867 27 O -0.02115 0.01469 0.03891 28 O 0.01538 0.00580 0.04801 29 O 0.00048 -0.03114 -0.38599 30 O 0.00024 -0.00500 0.54082 31 O -0.45685 0.00871 -0.66129 32 O 0.45689 0.00874 -0.66139 33 O -0.00139 0.01157 0.00123 34 O 0.00786 -0.00647 0.37734 35 O -0.02777 0.00488 -0.04524 36 O 0.02758 0.00493 -0.04395 37 O -0.00118 -0.07031 0.35668 38 O -0.00124 -0.00697 0.03922 39 O -0.00450 0.01455 0.00348 40 O 0.00263 0.00840 0.00829 41 O -0.00320 -0.26302 0.38565 42 O 0.18402 0.09683 0.03669 43 O -0.10467 0.03062 0.06335 44 O 0.00001 0.01097 1.44574 45 O 0.00012 -0.01311 1.42809 46 O 0.00016 0.00063 1.39895 47 Ru 0.00019 -0.00039 1.63742 48 Ru 0.00027 0.01610 -2.40376 49 Ru -0.00043 0.04155 0.26469 50 Ru -0.00256 0.02689 -0.40089 51 Ru -0.01136 -0.04105 0.01112 52 Ru -0.00483 0.00846 -0.00497 53 Ru 0.00161 0.17318 -0.03388 54 Ru 0.00259 -0.19512 -0.11026 55 Ru 0.00025 0.00335 1.64664 56 Ru -0.00020 0.05311 -2.36901 57 Ru -0.00156 -0.07996 0.38086 58 Ru -0.00281 0.07115 -0.31711 59 Ru 0.00084 -0.07461 -0.17576 60 Ru -0.00166 0.01163 0.00114 61 Ru -0.00807 0.10336 0.00816 62 Ru 0.00024 -0.00217 1.65770 63 Ru -0.00016 -0.07042 -2.38508 64 Ru -0.00061 0.05439 0.32143 65 Ru -0.00320 -0.08160 -0.35355 66 Ru -0.00716 0.04403 0.07633 67 Ru -0.00157 0.01584 -0.01663 68 O 0.01916 0.05721 -0.07044 69 O -0.00353 -0.00215 -0.00684 70 O -0.00655 -0.00278 0.02648 71 O -0.01386 -0.02929 -0.00202 72 Ti 0.00079 -0.06499 -0.04191 73 Ti -0.00007 -0.18601 -0.27567 74 Ti -0.01880 0.22757 -0.18333 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 3.197640 0.001109 20.156888 ( 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 -0.007202 0.053893 23.307578 ( 0.0000, 0.0000, 0.0000) 9 O 3.200678 0.002192 22.766973 ( 0.0000, 0.0000, 0.0000) 10 O 1.261233 1.552235 21.401790 ( 0.0000, 0.0000, 0.0000) 11 O 5.134961 1.551727 21.398584 ( 0.0000, 0.0000, 0.0000) 12 O -0.002460 0.114956 25.781550 ( 0.0000, 0.0000, 0.0000) 13 O 4.416599 1.571584 24.666015 ( 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 3.197323 3.113512 20.173240 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.006554 2.979236 23.333233 ( 0.0000, 0.0000, 0.0000) 23 O 3.200470 3.111136 22.722128 ( 0.0000, 0.0000, 0.0000) 24 O 1.229267 4.677005 21.434393 ( 0.0000, 0.0000, 0.0000) 25 O 5.166470 4.677196 21.431107 ( 0.0000, 0.0000, 0.0000) 26 O 0.000540 3.047161 25.916144 ( 0.0000, 0.0000, 0.0000) 27 O 4.453252 4.619253 24.714712 ( 0.0000, 0.0000, 0.0000) 28 O 1.933486 4.621625 24.694143 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197479 6.221412 20.177217 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008040 6.258922 23.390606 ( 0.0000, 0.0000, 0.0000) 38 O 3.200563 6.232935 22.535312 ( 0.0000, 0.0000, 0.0000) 39 O 1.231619 7.784293 21.405289 ( 0.0000, 0.0000, 0.0000) 40 O 5.164622 7.784824 21.402438 ( 0.0000, 0.0000, 0.0000) 41 O -0.002810 6.253985 25.928969 ( 0.0000, 0.0000, 0.0000) 42 O 4.424063 7.791909 24.753249 ( 0.0000, 0.0000, 0.0000) 43 O 1.958280 7.792682 24.734936 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000586 0.023782 21.411384 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198469 1.544788 21.474592 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190986 -0.030927 24.915155 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004958 1.581586 24.684263 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000217 3.107233 21.439140 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198218 4.657437 21.456097 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191872 3.112948 24.907254 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000124 6.230339 21.431434 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198841 7.802533 21.460255 ( 0.0000, 0.0000, 0.0000) 68 O 3.176013 6.140387 26.822510 ( 0.0000, 0.0000, 0.0000) 69 O 3.170533 3.037337 26.584029 ( 0.0000, 0.0000, 0.0000) 70 O 3.179951 0.133675 26.587420 ( 0.0000, 0.0000, 0.0000) 71 O 1.968755 1.569889 24.646761 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192251 6.182159 25.181686 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001793 4.679667 24.970769 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003528 7.690725 24.779433 ( 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 16:10:48 -2.81 +inf -542.631068 3 1 iter: 2 16:11:49 -3.53 -3.10 -542.642632 3 1 iter: 3 16:12:49 -3.96 -2.83 -542.657832 3 1 iter: 4 16:13:50 -4.18 -2.62 -542.627635 3 1 iter: 5 16:14:50 -4.72 -3.17 -542.607528 3 1 iter: 6 16:15:51 -4.78 -3.47 -542.614337 3 1 iter: 7 16:16:51 -4.88 -3.47 -542.611601 2 1 iter: 8 16:17:52 -5.14 -3.69 -542.612515 2 1 iter: 9 16:18:52 -5.31 -3.61 -542.607420 2 1 iter: 10 16:19:52 -5.57 -3.51 -542.609973 2 1 iter: 11 16:20:53 -5.69 -4.00 -542.607572 2 1 iter: 12 16:21:53 -5.98 -3.93 -542.611457 3 1 iter: 13 16:22:53 -5.94 -3.94 -542.607882 2 1 iter: 14 16:23:53 -6.05 -3.91 -542.609406 2 1 iter: 15 16:24:54 -6.49 -4.45 -542.609444 2 1 iter: 16 16:25:54 -6.88 -4.45 -542.609410 2 1 iter: 17 16:26:55 -7.19 -4.54 -542.609743 2 1 iter: 18 16:27:55 -7.09 -4.53 -542.609697 2 1 iter: 19 16:28:56 -7.27 -4.72 -542.608970 2 1 iter: 20 16:29:56 -7.41 -4.47 -542.609664 2 1 Converged after 20 iterations. Dipole moment: (-57.723872, -65.990112, -0.563455) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.079317 Potential: -594.893791 External: +0.000000 XC: -399.508334 Entropy (-ST): -1.679691 Local: +25.552990 -------------------------- Free energy: -543.449510 Extrapolated: -542.609664 Dipole-layer corrected work functions: 5.687126, 7.396600 eV Fermi level: -6.54186 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.64235 0.48801 0 338 -6.56251 0.36762 0 339 -6.50992 0.28055 0 340 -6.47420 0.22467 1 337 -6.60152 0.42991 1 338 -6.57212 0.38338 1 339 -6.53157 0.31620 1 340 -6.49868 0.26246 Gap: 0.031 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 0.01814 -0.33706 1 O 0.00020 -0.00059 0.48922 2 O -0.46014 -0.00217 -0.66603 3 O 0.45984 -0.00205 -0.66605 4 O -0.00106 -0.00743 -0.02478 5 O 0.00759 0.04530 0.19293 6 O 0.02287 0.01479 -0.07573 7 O -0.02257 0.01423 -0.07491 8 O -0.02305 0.09685 0.36241 9 O 0.00429 -0.00573 -0.01790 10 O 0.04714 0.05311 -0.10827 11 O -0.04787 0.05783 -0.11170 12 O 0.00853 -0.17725 -0.02117 13 O 0.00035 -0.05469 0.00915 14 O 0.00037 0.01501 -0.34885 15 O 0.00045 0.00584 0.48964 16 O -0.45581 -0.00476 -0.65692 17 O 0.45577 -0.00484 -0.65700 18 O -0.00110 0.01188 -0.01757 19 O 0.00543 -0.02515 0.43624 20 O -0.04782 -0.01147 -0.02786 21 O 0.04773 -0.01097 -0.02743 22 O -0.00351 -0.04288 0.01684 23 O -0.00420 0.00969 0.03267 24 O -0.01921 -0.04506 0.00326 25 O 0.01741 -0.04619 0.00667 26 O 0.00365 0.18771 -0.20101 27 O -0.08397 -0.00746 0.02432 28 O 0.07741 -0.01500 0.03226 29 O 0.00047 -0.03035 -0.38397 30 O 0.00028 -0.00493 0.54149 31 O -0.45670 0.00872 -0.66040 32 O 0.45672 0.00873 -0.66050 33 O -0.00081 0.01129 0.00295 34 O 0.00714 -0.00460 0.38085 35 O -0.02810 0.00466 -0.04471 36 O 0.02790 0.00479 -0.04367 37 O 0.00742 -0.06236 0.19400 38 O -0.00138 -0.00182 0.02977 39 O -0.01383 0.01274 0.03027 40 O 0.00985 0.00630 0.03433 41 O -0.00184 -0.28836 0.23111 42 O 0.10727 0.13229 0.03539 43 O -0.03373 0.06801 0.05679 44 O 0.00002 0.01097 1.44728 45 O 0.00013 -0.01294 1.42971 46 O 0.00017 0.00051 1.40015 47 Ru 0.00019 -0.00026 1.63727 48 Ru 0.00025 0.01599 -2.40189 49 Ru -0.00050 0.04244 0.26202 50 Ru -0.00256 0.02488 -0.40092 51 Ru -0.01004 -0.00994 0.07474 52 Ru -0.00314 0.01501 -0.01008 53 Ru 0.00502 0.03410 0.01052 54 Ru -0.00387 -0.19546 -0.01205 55 Ru 0.00025 0.00330 1.64653 56 Ru -0.00025 0.05342 -2.36669 57 Ru -0.00146 -0.08062 0.37901 58 Ru -0.00264 0.07297 -0.31595 59 Ru 0.00004 -0.05752 -0.12610 60 Ru -0.00131 0.00657 0.02052 61 Ru -0.00474 0.14814 0.01776 62 Ru 0.00023 -0.00215 1.65745 63 Ru -0.00017 -0.07051 -2.38258 64 Ru -0.00071 0.05366 0.32025 65 Ru -0.00300 -0.08212 -0.35094 66 Ru -0.00525 0.00721 0.17098 67 Ru -0.00212 0.01263 0.00493 68 O 0.01665 0.05343 -0.07171 69 O -0.00291 -0.00499 -0.00614 70 O -0.00692 -0.01157 0.00578 71 O -0.02113 -0.02937 -0.00347 72 Ti 0.00241 -0.01650 -0.04127 73 Ti -0.00517 0.01951 -0.12344 74 Ti -0.01221 0.10251 -0.09901 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.197540 0.000496 20.155942 ( 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 -0.008702 0.063041 23.323027 ( 0.0000, 0.0000, 0.0000) 9 O 3.200685 0.002662 22.767015 ( 0.0000, 0.0000, 0.0000) 10 O 1.265082 1.555577 21.395012 ( 0.0000, 0.0000, 0.0000) 11 O 5.130949 1.555411 21.391222 ( 0.0000, 0.0000, 0.0000) 12 O -0.002203 0.113319 25.794042 ( 0.0000, 0.0000, 0.0000) 13 O 4.415422 1.568371 24.666785 ( 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 3.197266 3.114102 20.172287 ( 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 -0.006622 2.968091 23.334250 ( 0.0000, 0.0000, 0.0000) 23 O 3.199825 3.111625 22.724218 ( 0.0000, 0.0000, 0.0000) 24 O 1.228256 4.675921 21.434162 ( 0.0000, 0.0000, 0.0000) 25 O 5.167471 4.676073 21.431572 ( 0.0000, 0.0000, 0.0000) 26 O 0.000910 3.056563 25.901350 ( 0.0000, 0.0000, 0.0000) 27 O 4.451188 4.618963 24.717017 ( 0.0000, 0.0000, 0.0000) 28 O 1.935321 4.621030 24.697282 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197323 6.221856 20.177357 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007722 6.249201 23.408341 ( 0.0000, 0.0000, 0.0000) 38 O 3.200369 6.232568 22.536525 ( 0.0000, 0.0000, 0.0000) 39 O 1.230522 7.784608 21.405904 ( 0.0000, 0.0000, 0.0000) 40 O 5.165444 7.784966 21.403297 ( 0.0000, 0.0000, 0.0000) 41 O -0.003239 6.243398 25.943796 ( 0.0000, 0.0000, 0.0000) 42 O 4.433171 7.800043 24.755211 ( 0.0000, 0.0000, 0.0000) 43 O 1.952611 7.798265 24.736871 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000112 0.024327 21.413051 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198220 1.545333 21.474108 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191024 -0.023361 24.914815 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005082 1.570469 24.684314 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000229 3.104078 21.433339 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198097 4.657581 21.456365 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191538 3.117186 24.908158 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000132 6.231850 21.434351 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198685 7.803487 21.460140 ( 0.0000, 0.0000, 0.0000) 68 O 3.177624 6.143576 26.818653 ( 0.0000, 0.0000, 0.0000) 69 O 3.170211 3.037361 26.584124 ( 0.0000, 0.0000, 0.0000) 70 O 3.179484 0.133327 26.588220 ( 0.0000, 0.0000, 0.0000) 71 O 1.968744 1.567928 24.647027 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192566 6.182544 25.179157 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001940 4.675277 24.953311 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003958 7.688861 24.785605 ( 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 16:32:07 -2.13 +inf -542.763690 3 1 iter: 2 16:33:07 -2.49 -2.53 -547.862369 4 1 iter: 3 16:34:07 -2.69 -1.76 -542.749884 3 1 iter: 4 16:35:08 -3.43 -2.49 -542.682445 3 1 iter: 5 16:36:08 -3.90 -2.86 -542.650707 2 1 iter: 6 16:37:08 -4.25 -3.03 -542.630348 3 1 iter: 7 16:38:08 -4.32 -3.34 -542.631961 2 1 iter: 8 16:39:09 -4.33 -3.35 -542.629974 2 1 iter: 9 16:40:09 -4.65 -3.50 -542.628488 2 1 iter: 10 16:41:09 -4.84 -3.56 -542.626338 2 1 iter: 11 16:42:09 -4.89 -3.45 -542.660392 3 1 iter: 12 16:43:09 -4.87 -3.00 -542.627498 3 1 iter: 13 16:44:09 -5.11 -3.87 -542.626967 2 1 iter: 14 16:45:09 -5.50 -3.85 -542.627406 2 1 iter: 15 16:46:09 -5.91 -4.02 -542.628449 2 1 iter: 16 16:47:10 -6.35 -4.16 -542.627785 2 1 iter: 17 16:48:10 -6.51 -4.11 -542.627921 2 1 iter: 18 16:49:11 -6.44 -4.29 -542.629665 2 1 iter: 19 16:50:11 -6.69 -4.14 -542.628482 2 1 iter: 20 16:51:11 -6.86 -4.48 -542.628250 2 1 iter: 21 16:52:11 -7.00 -4.58 -542.628793 2 1 iter: 22 16:53:11 -7.19 -4.52 -542.627857 2 1 iter: 23 16:54:11 -7.30 -4.25 -542.628425 2 1 iter: 24 16:55:12 -7.95 -4.89 -542.628447 2 1 Converged after 24 iterations. Dipole moment: (-57.605757, -66.984653, -0.571950) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +425.969341 Potential: -593.989033 External: +0.000000 XC: -399.328119 Entropy (-ST): -1.678013 Local: +25.558371 -------------------------- Free energy: -543.467453 Extrapolated: -542.628447 Dipole-layer corrected work functions: 5.687229, 7.422476 eV Fermi level: -6.55485 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.65551 0.48823 0 338 -6.57555 0.36770 0 339 -6.52104 0.27751 0 340 -6.48703 0.22444 1 337 -6.61411 0.42931 1 338 -6.58484 0.38295 1 339 -6.54358 0.31456 1 340 -6.51170 0.26251 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00012 0.01628 -0.33608 1 O 0.00022 -0.00091 0.49039 2 O -0.45964 -0.00189 -0.66617 3 O 0.45937 -0.00179 -0.66619 4 O 0.00023 -0.00646 -0.00832 5 O 0.00743 0.04501 0.22189 6 O 0.02295 0.01554 -0.07564 7 O -0.02268 0.01503 -0.07488 8 O -0.00694 -0.03530 0.04888 9 O 0.00367 -0.00247 -0.04554 10 O -0.03732 0.00446 -0.05149 11 O 0.02982 0.00876 -0.05959 12 O 0.00711 -0.08418 -0.03657 13 O 0.02010 -0.01850 0.00556 14 O 0.00025 0.01398 -0.34768 15 O 0.00044 0.00574 0.49035 16 O -0.45535 -0.00506 -0.65684 17 O 0.45537 -0.00512 -0.65692 18 O -0.00142 0.02396 -0.01216 19 O 0.00557 -0.01745 0.38717 20 O -0.04779 -0.01079 -0.02850 21 O 0.04754 -0.01040 -0.02841 22 O -0.01426 0.07104 -0.11712 23 O -0.00005 -0.00636 0.01195 24 O -0.02943 -0.03270 0.01671 25 O 0.02470 -0.03420 0.01582 26 O 0.00127 -0.04114 -0.16208 27 O -0.14862 -0.00856 -0.01602 28 O 0.14786 -0.00631 -0.00712 29 O 0.00048 -0.02601 -0.38326 30 O 0.00037 -0.00477 0.54166 31 O -0.45609 0.00863 -0.66034 32 O 0.45608 0.00862 -0.66041 33 O -0.00003 0.00958 0.00991 34 O 0.00593 -0.00031 0.40324 35 O -0.02817 0.00403 -0.04506 36 O 0.02788 0.00414 -0.04437 37 O 0.00715 -0.00873 -0.07706 38 O -0.00176 0.00853 0.01049 39 O -0.01908 0.01037 0.07011 40 O 0.01251 0.00397 0.07294 41 O 0.01196 -0.17696 -0.08819 42 O -0.08624 0.11052 0.03214 43 O 0.07351 0.08013 0.05757 44 O 0.00004 0.01093 1.44775 45 O 0.00014 -0.01253 1.43028 46 O 0.00020 0.00028 1.40026 47 Ru 0.00019 -0.00015 1.63409 48 Ru 0.00021 0.01546 -2.40544 49 Ru -0.00067 0.04351 0.25622 50 Ru -0.00246 0.01684 -0.39817 51 Ru -0.00656 0.06032 0.13142 52 Ru -0.00134 0.03330 -0.02064 53 Ru 0.00842 -0.08148 0.07922 54 Ru -0.01120 -0.08010 0.09903 55 Ru 0.00024 0.00297 1.64286 56 Ru -0.00036 0.05404 -2.36940 57 Ru -0.00134 -0.08000 0.37485 58 Ru -0.00207 0.08232 -0.30694 59 Ru 0.00021 -0.02520 -0.03405 60 Ru -0.00214 -0.00257 0.02369 61 Ru -0.00517 0.11493 0.01723 62 Ru 0.00017 -0.00169 1.65388 63 Ru -0.00018 -0.07045 -2.38503 64 Ru -0.00118 0.05097 0.32121 65 Ru -0.00241 -0.08644 -0.33173 66 Ru 0.00006 -0.06039 0.20023 67 Ru -0.00420 0.00110 0.00312 68 O 0.00519 0.04356 -0.05787 69 O -0.00117 -0.02167 0.00651 70 O -0.00701 -0.01601 -0.00663 71 O -0.02744 0.00443 -0.00390 72 Ti 0.00710 0.08137 -0.04469 73 Ti -0.00572 0.27765 0.09787 74 Ti 0.00749 -0.15761 0.08997 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.197529 0.000328 20.155655 ( 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 -0.009024 0.063552 23.326871 ( 0.0000, 0.0000, 0.0000) 9 O 3.200747 0.002671 22.766379 ( 0.0000, 0.0000, 0.0000) 10 O 1.265138 1.556181 21.393256 ( 0.0000, 0.0000, 0.0000) 11 O 5.130763 1.556128 21.389269 ( 0.0000, 0.0000, 0.0000) 12 O -0.002091 0.110847 25.794855 ( 0.0000, 0.0000, 0.0000) 13 O 4.415533 1.567640 24.666993 ( 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 3.114521 20.171972 ( 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 -0.006896 2.967504 23.333095 ( 0.0000, 0.0000, 0.0000) 23 O 3.199741 3.111607 22.724731 ( 0.0000, 0.0000, 0.0000) 24 O 1.227724 4.675212 21.434383 ( 0.0000, 0.0000, 0.0000) 25 O 5.167937 4.675337 21.431867 ( 0.0000, 0.0000, 0.0000) 26 O 0.000979 3.057832 25.896915 ( 0.0000, 0.0000, 0.0000) 27 O 4.448862 4.618962 24.717140 ( 0.0000, 0.0000, 0.0000) 28 O 1.937610 4.621011 24.697660 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197301 6.222074 20.177521 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007597 6.247976 23.410473 ( 0.0000, 0.0000, 0.0000) 38 O 3.200320 6.232630 22.536952 ( 0.0000, 0.0000, 0.0000) 39 O 1.230128 7.784829 21.406993 ( 0.0000, 0.0000, 0.0000) 40 O 5.165711 7.785060 21.404467 ( 0.0000, 0.0000, 0.0000) 41 O -0.003113 6.239404 25.945310 ( 0.0000, 0.0000, 0.0000) 42 O 4.433527 7.802625 24.755996 ( 0.0000, 0.0000, 0.0000) 43 O 1.952561 7.799998 24.738088 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000065 0.025138 21.414997 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198158 1.545898 21.473743 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191149 -0.022849 24.915602 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005241 1.567953 24.685250 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000223 3.103125 21.431735 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198046 4.657573 21.456673 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191392 3.119345 24.908459 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000178 6.231290 21.437401 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198602 7.803668 21.460046 ( 0.0000, 0.0000, 0.0000) 68 O 3.177921 6.144719 26.817197 ( 0.0000, 0.0000, 0.0000) 69 O 3.170150 3.037032 26.584255 ( 0.0000, 0.0000, 0.0000) 70 O 3.179313 0.133079 26.588497 ( 0.0000, 0.0000, 0.0000) 71 O 1.968355 1.567711 24.647017 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192704 6.183477 25.178128 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002025 4.677712 24.951864 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003942 7.687157 24.787032 ( 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 16:57:23 -3.31 +inf -542.661220 3 1 iter: 2 16:58:23 -3.38 -3.11 -543.351787 3 1 iter: 3 16:59:24 -3.61 -2.11 -542.645134 3 1 iter: 4 17:00:24 -4.32 -3.13 -542.632881 3 1 iter: 5 17:01:24 -5.15 -3.47 -542.629731 3 1 iter: 6 17:02:25 -5.30 -3.57 -542.630242 2 1 iter: 7 17:03:25 -5.76 -3.77 -542.630987 2 1 iter: 8 17:04:25 -5.61 -3.80 -542.635477 2 1 iter: 9 17:05:25 -6.34 -3.84 -542.633847 2 1 iter: 10 17:06:26 -6.42 -4.07 -542.633836 2 1 iter: 11 17:07:26 -6.41 -4.03 -542.633116 2 1 iter: 12 17:08:26 -6.32 -4.10 -542.634208 2 1 iter: 13 17:09:26 -6.38 -4.13 -542.633011 2 1 iter: 14 17:10:26 -6.98 -4.51 -542.633672 2 1 iter: 15 17:11:26 -7.18 -4.56 -542.633262 2 1 iter: 16 17:12:27 -7.47 -4.73 -542.633181 2 1 Converged after 16 iterations. Dipole moment: (-57.577174, -67.009897, -0.570042) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.148503 Potential: -594.124730 External: +0.000000 XC: -399.373525 Entropy (-ST): -1.679078 Local: +25.556110 -------------------------- Free energy: -543.472720 Extrapolated: -542.633181 Dipole-layer corrected work functions: 5.687128, 7.416587 eV Fermi level: -6.55186 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.65247 0.48818 0 338 -6.57263 0.36783 0 339 -6.51716 0.27608 0 340 -6.48396 0.22432 1 337 -6.61135 0.42966 1 338 -6.58186 0.38297 1 339 -6.54048 0.31439 1 340 -6.50862 0.26238 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00012 0.01434 -0.33664 1 O 0.00021 -0.00099 0.48994 2 O -0.45975 -0.00161 -0.66604 3 O 0.45949 -0.00152 -0.66606 4 O 0.00035 -0.00402 0.00029 5 O 0.00697 0.04459 0.23555 6 O 0.02262 0.01577 -0.07748 7 O -0.02236 0.01533 -0.07669 8 O 0.00333 -0.05388 -0.01518 9 O 0.00037 -0.00005 -0.04954 10 O -0.03313 -0.00860 -0.03323 11 O 0.02665 -0.00601 -0.04287 12 O 0.01053 -0.08357 -0.01982 13 O 0.00603 -0.00493 0.01432 14 O 0.00022 0.01378 -0.34684 15 O 0.00043 0.00556 0.49062 16 O -0.45550 -0.00535 -0.65666 17 O 0.45554 -0.00539 -0.65674 18 O -0.00148 0.02574 -0.01010 19 O 0.00588 -0.01380 0.36890 20 O -0.04764 -0.01043 -0.02985 21 O 0.04738 -0.01010 -0.02992 22 O -0.01372 0.06061 -0.11356 23 O 0.00058 -0.01294 0.00842 24 O -0.01690 -0.02144 0.02343 25 O 0.01306 -0.02196 0.02222 26 O 0.00005 -0.05562 -0.14390 27 O -0.09421 0.01589 -0.02366 28 O 0.10345 0.02400 -0.01446 29 O 0.00047 -0.02368 -0.38412 30 O 0.00036 -0.00478 0.54116 31 O -0.45648 0.00861 -0.66000 32 O 0.45647 0.00860 -0.66008 33 O -0.00004 0.00682 0.01192 34 O 0.00557 -0.00077 0.42306 35 O -0.02841 0.00374 -0.04684 36 O 0.02818 0.00384 -0.04634 37 O 0.00161 0.00544 -0.06546 38 O -0.00215 0.01261 0.00953 39 O -0.02190 0.00411 0.08372 40 O 0.01509 -0.00181 0.08578 41 O 0.00959 -0.12096 -0.07348 42 O -0.06990 0.06714 0.02505 43 O 0.04955 0.05269 0.05384 44 O 0.00004 0.01082 1.44655 45 O 0.00013 -0.01230 1.42925 46 O 0.00020 0.00017 1.39920 47 Ru 0.00019 -0.00025 1.63604 48 Ru 0.00021 0.01510 -2.40500 49 Ru -0.00058 0.04435 0.25284 50 Ru -0.00246 0.01334 -0.39872 51 Ru -0.00456 0.03950 0.12271 52 Ru -0.00179 0.02722 -0.01819 53 Ru -0.00006 -0.03506 0.05728 54 Ru -0.00947 -0.01610 0.07224 55 Ru 0.00023 0.00287 1.64424 56 Ru -0.00039 0.05415 -2.36910 57 Ru -0.00129 -0.07823 0.37066 58 Ru -0.00209 0.08612 -0.30283 59 Ru -0.00120 -0.01195 -0.00304 60 Ru -0.00139 -0.00240 0.01587 61 Ru -0.00291 0.02712 0.01302 62 Ru 0.00017 -0.00143 1.65581 63 Ru -0.00020 -0.07014 -2.38432 64 Ru -0.00111 0.04909 0.32241 65 Ru -0.00236 -0.08756 -0.32090 66 Ru 0.00023 -0.04218 0.13051 67 Ru -0.00418 -0.00126 0.00603 68 O 0.00447 0.04432 -0.03829 69 O -0.00019 -0.03125 0.01015 70 O -0.00801 -0.00945 0.01896 71 O -0.01096 0.01074 0.00539 72 Ti 0.00733 0.10519 -0.06082 73 Ti -0.00522 0.22258 0.05797 74 Ti 0.01268 -0.15384 0.09097 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197505 -0.000160 20.155162 ( 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 -0.009532 0.063817 23.334411 ( 0.0000, 0.0000, 0.0000) 9 O 3.200803 0.002857 22.763645 ( 0.0000, 0.0000, 0.0000) 10 O 1.264892 1.557309 21.388259 ( 0.0000, 0.0000, 0.0000) 11 O 5.130543 1.557575 21.383458 ( 0.0000, 0.0000, 0.0000) 12 O -0.001487 0.103654 25.798672 ( 0.0000, 0.0000, 0.0000) 13 O 4.415450 1.565942 24.668112 ( 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 3.197126 3.116212 20.170968 ( 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 -0.007898 2.965867 23.327784 ( 0.0000, 0.0000, 0.0000) 23 O 3.199495 3.111108 22.726216 ( 0.0000, 0.0000, 0.0000) 24 O 1.226286 4.673322 21.435579 ( 0.0000, 0.0000, 0.0000) 25 O 5.169153 4.673397 21.433289 ( 0.0000, 0.0000, 0.0000) 26 O 0.001152 3.059684 25.882241 ( 0.0000, 0.0000, 0.0000) 27 O 4.442477 4.619920 24.716886 ( 0.0000, 0.0000, 0.0000) 28 O 1.944373 4.622262 24.698325 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197230 6.222702 20.178258 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007406 6.244397 23.415843 ( 0.0000, 0.0000, 0.0000) 38 O 3.200119 6.233136 22.538194 ( 0.0000, 0.0000, 0.0000) 39 O 1.228515 7.785296 21.411864 ( 0.0000, 0.0000, 0.0000) 40 O 5.166830 7.785096 21.409581 ( 0.0000, 0.0000, 0.0000) 41 O -0.002679 6.227993 25.948572 ( 0.0000, 0.0000, 0.0000) 42 O 4.433763 7.809909 24.758432 ( 0.0000, 0.0000, 0.0000) 43 O 1.952479 7.805200 24.742255 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000573 0.027657 21.422290 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197934 1.547764 21.472478 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191226 -0.020427 24.918118 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005803 1.562289 24.688622 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000273 3.100714 21.428300 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197898 4.657502 21.457535 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191001 3.122930 24.909382 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000290 6.229552 21.445761 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198291 7.804086 21.459987 ( 0.0000, 0.0000, 0.0000) 68 O 3.178870 6.148743 26.813022 ( 0.0000, 0.0000, 0.0000) 69 O 3.169990 3.035271 26.584995 ( 0.0000, 0.0000, 0.0000) 70 O 3.178650 0.132450 26.590458 ( 0.0000, 0.0000, 0.0000) 71 O 1.967645 1.567499 24.647400 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193254 6.189027 25.173669 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002335 4.686983 24.946879 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003486 7.678714 24.793973 ( 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 17:14:38 -2.35 +inf -542.864413 3 1 iter: 2 17:15:38 -2.23 -2.53 -557.344125 3 1 iter: 3 17:16:38 -2.54 -1.54 -542.729930 4 1 iter: 4 17:17:39 -3.08 -2.64 -542.648867 3 1 iter: 5 17:18:39 -3.68 -2.95 -542.643238 3 1 iter: 6 17:19:40 -4.23 -3.13 -542.636067 3 1 iter: 7 17:20:40 -4.43 -3.19 -542.635970 2 1 iter: 8 17:21:41 -4.40 -3.28 -542.682294 3 1 iter: 9 17:22:41 -4.89 -2.92 -542.643740 3 1 iter: 10 17:23:41 -5.23 -3.51 -542.648274 2 1 iter: 11 17:24:42 -5.30 -3.41 -542.642504 3 1 iter: 12 17:25:42 -5.40 -3.61 -542.645628 3 1 iter: 13 17:26:42 -5.49 -3.67 -542.640293 2 1 iter: 14 17:27:43 -5.77 -3.81 -542.647145 2 1 iter: 15 17:28:43 -5.71 -3.55 -542.641420 2 1 iter: 16 17:29:44 -6.27 -4.19 -542.641431 2 1 iter: 17 17:30:44 -6.61 -4.19 -542.641863 2 1 iter: 18 17:31:44 -6.71 -4.39 -542.642651 2 1 iter: 19 17:32:45 -7.03 -4.33 -542.641495 2 1 iter: 20 17:33:45 -6.89 -4.40 -542.642240 2 1 iter: 21 17:34:45 -6.99 -4.57 -542.641966 2 1 iter: 22 17:35:46 -7.25 -4.81 -542.641786 2 1 iter: 23 17:36:46 -7.73 -4.69 -542.642201 2 1 Converged after 23 iterations. Dipole moment: (-57.522763, -67.084305, -0.564325) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.850142 Potential: -594.682822 External: +0.000000 XC: -399.521367 Entropy (-ST): -1.680441 Local: +25.552066 -------------------------- Free energy: -543.482422 Extrapolated: -542.642201 Dipole-layer corrected work functions: 5.686765, 7.398879 eV Fermi level: -6.54282 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.64365 0.48846 0 338 -6.56393 0.36838 0 339 -6.50575 0.27225 0 340 -6.47529 0.22488 1 337 -6.60295 0.43063 1 338 -6.57324 0.38364 1 339 -6.53148 0.31444 1 340 -6.49864 0.26088 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00018 0.01019 -0.33427 1 O 0.00016 -0.00130 0.48826 2 O -0.45920 -0.00113 -0.66562 3 O 0.45894 -0.00107 -0.66564 4 O -0.00016 -0.00282 0.01515 5 O 0.00619 0.04428 0.27648 6 O 0.02365 0.01554 -0.07581 7 O -0.02347 0.01513 -0.07509 8 O 0.01241 -0.04973 -0.09761 9 O -0.00742 0.00604 -0.04071 10 O -0.01461 -0.02878 -0.00628 11 O 0.00888 -0.03268 -0.01039 12 O 0.00760 -0.06427 -0.02496 13 O 0.00326 -0.00444 0.01907 14 O 0.00014 0.01428 -0.34919 15 O 0.00044 0.00468 0.49086 16 O -0.45498 -0.00574 -0.65633 17 O 0.45505 -0.00574 -0.65640 18 O -0.00129 0.02374 -0.00540 19 O 0.00666 -0.00421 0.33962 20 O -0.04610 -0.00819 -0.03135 21 O 0.04572 -0.00788 -0.03167 22 O -0.01176 0.01911 -0.04889 23 O 0.00117 -0.01171 0.00168 24 O 0.00715 -0.00416 0.03204 25 O -0.00931 -0.00322 0.03130 26 O -0.00346 -0.06092 -0.06817 27 O 0.03417 0.05032 -0.03015 28 O -0.00606 0.05873 -0.01583 29 O 0.00044 -0.01826 -0.38184 30 O 0.00038 -0.00445 0.54043 31 O -0.45628 0.00846 -0.65941 32 O 0.45627 0.00846 -0.65947 33 O -0.00085 0.00282 0.01151 34 O 0.00521 -0.00128 0.46374 35 O -0.02865 0.00309 -0.04868 36 O 0.02834 0.00322 -0.04828 37 O -0.01716 0.00829 0.02591 38 O -0.00386 0.00833 0.01591 39 O -0.01645 -0.00061 0.07817 40 O 0.01020 -0.00656 0.07447 41 O 0.01110 -0.04762 0.05554 42 O 0.00266 -0.02361 -0.00426 43 O -0.02147 0.00932 0.04970 44 O 0.00005 0.00994 1.44691 45 O 0.00012 -0.01160 1.43074 46 O 0.00021 0.00026 1.40033 47 Ru 0.00019 -0.00044 1.63453 48 Ru 0.00021 0.01347 -2.40278 49 Ru -0.00043 0.04563 0.25333 50 Ru -0.00245 -0.00696 -0.38873 51 Ru -0.00065 -0.01933 0.02613 52 Ru -0.00214 0.01582 -0.03301 53 Ru -0.00287 0.05280 0.04301 54 Ru -0.00313 0.04010 -0.01118 55 Ru 0.00023 0.00269 1.64244 56 Ru -0.00047 0.05482 -2.36748 57 Ru -0.00122 -0.07202 0.36734 58 Ru -0.00205 0.10451 -0.28944 59 Ru -0.00506 0.01104 0.02971 60 Ru 0.00015 -0.01360 0.00713 61 Ru -0.00337 -0.03071 0.01627 62 Ru 0.00015 -0.00086 1.65468 63 Ru -0.00024 -0.06902 -2.38216 64 Ru -0.00121 0.04431 0.32907 65 Ru -0.00192 -0.08897 -0.29074 66 Ru -0.00055 -0.01236 -0.06793 67 Ru -0.00241 0.00630 0.00013 68 O 0.00862 0.03387 -0.04781 69 O -0.00008 -0.02813 0.00928 70 O -0.00749 -0.00793 0.05167 71 O -0.00331 0.00469 0.01678 72 Ti -0.00006 0.07761 -0.01378 73 Ti 0.00410 -0.00207 -0.04084 74 Ti 0.01000 0.00571 0.04921 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.197484 -0.000442 20.155191 ( 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 -0.009633 0.063970 23.336095 ( 0.0000, 0.0000, 0.0000) 9 O 3.200689 0.003099 22.762051 ( 0.0000, 0.0000, 0.0000) 10 O 1.264849 1.557465 21.385871 ( 0.0000, 0.0000, 0.0000) 11 O 5.130301 1.557803 21.380667 ( 0.0000, 0.0000, 0.0000) 12 O -0.001148 0.100587 25.801073 ( 0.0000, 0.0000, 0.0000) 13 O 4.415420 1.564997 24.668854 ( 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 3.197062 3.117244 20.170455 ( 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 -0.008450 2.964479 23.325119 ( 0.0000, 0.0000, 0.0000) 23 O 3.199363 3.110788 22.726915 ( 0.0000, 0.0000, 0.0000) 24 O 1.225795 4.672563 21.436490 ( 0.0000, 0.0000, 0.0000) 25 O 5.169527 4.672631 21.434341 ( 0.0000, 0.0000, 0.0000) 26 O 0.001187 3.059807 25.874797 ( 0.0000, 0.0000, 0.0000) 27 O 4.440674 4.620992 24.716493 ( 0.0000, 0.0000, 0.0000) 28 O 1.946757 4.623544 24.698576 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197173 6.222997 20.178715 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007616 6.242208 23.419525 ( 0.0000, 0.0000, 0.0000) 38 O 3.199962 6.233399 22.538948 ( 0.0000, 0.0000, 0.0000) 39 O 1.227591 7.785473 21.414844 ( 0.0000, 0.0000, 0.0000) 40 O 5.167452 7.785016 21.412594 ( 0.0000, 0.0000, 0.0000) 41 O -0.002363 6.222458 25.951673 ( 0.0000, 0.0000, 0.0000) 42 O 4.434532 7.812780 24.759337 ( 0.0000, 0.0000, 0.0000) 43 O 1.951661 7.807771 24.744651 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000793 0.028361 21.425280 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197801 1.548732 21.471406 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191234 -0.018173 24.919827 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006065 1.559901 24.689796 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000377 3.099852 21.427219 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197836 4.657230 21.457982 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190774 3.124139 24.910075 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000354 6.228801 21.447588 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198130 7.804428 21.459948 ( 0.0000, 0.0000, 0.0000) 68 O 3.179501 6.150935 26.810383 ( 0.0000, 0.0000, 0.0000) 69 O 3.169899 3.034231 26.585429 ( 0.0000, 0.0000, 0.0000) 70 O 3.178259 0.132051 26.591991 ( 0.0000, 0.0000, 0.0000) 71 O 1.967312 1.567335 24.647828 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193469 6.192351 25.171829 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002371 4.689944 24.942936 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003194 7.675339 24.798325 ( 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 17:38:56 -3.01 +inf -542.690032 3 1 iter: 2 17:39:56 -2.59 -2.65 -548.758160 4 1 iter: 3 17:40:58 -2.79 -1.73 -542.661827 3 1 iter: 4 17:42:01 -3.62 -2.94 -542.673306 3 1 iter: 5 17:43:02 -4.15 -3.10 -542.649607 3 1 iter: 6 17:44:02 -4.45 -3.41 -542.643566 2 1 iter: 7 17:45:02 -4.96 -3.79 -542.643880 2 1 iter: 8 17:46:03 -5.29 -3.85 -542.645985 2 1 iter: 9 17:47:03 -5.48 -3.76 -542.643786 2 1 iter: 10 17:48:03 -5.77 -3.96 -542.642381 2 1 iter: 11 17:49:03 -6.10 -3.94 -542.645057 2 1 iter: 12 17:50:03 -5.98 -3.98 -542.644696 2 1 iter: 13 17:51:03 -6.04 -4.11 -542.643043 2 1 iter: 14 17:52:03 -6.55 -4.28 -542.643820 1 1 iter: 15 17:53:03 -7.02 -4.48 -542.643654 2 1 iter: 16 17:54:03 -7.18 -4.59 -542.643390 2 1 iter: 17 17:55:04 -7.37 -4.63 -542.643677 2 1 iter: 18 17:56:04 -7.42 -4.66 -542.643629 2 1 Converged after 18 iterations. Dipole moment: (-57.494983, -67.167315, -0.561670) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +427.018090 Potential: -594.803500 External: +0.000000 XC: -399.569522 Entropy (-ST): -1.681408 Local: +25.552008 -------------------------- Free energy: -543.484333 Extrapolated: -542.643629 Dipole-layer corrected work functions: 5.687292, 7.391351 eV Fermi level: -6.53932 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63975 0.48794 0 338 -6.56034 0.36824 0 339 -6.50138 0.27084 0 340 -6.47189 0.22503 1 337 -6.59977 0.43112 1 338 -6.56960 0.38342 1 339 -6.52782 0.31419 1 340 -6.49455 0.25993 Gap: 0.033 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00019 0.00804 -0.33552 1 O 0.00015 -0.00133 0.48713 2 O -0.45970 -0.00092 -0.66595 3 O 0.45945 -0.00087 -0.66597 4 O -0.00049 -0.00067 0.01392 5 O 0.00566 0.03890 0.29472 6 O 0.02324 0.01544 -0.07666 7 O -0.02308 0.01506 -0.07591 8 O 0.01461 -0.04915 -0.11322 9 O -0.01189 0.01132 -0.02930 10 O -0.00773 -0.03654 0.00610 11 O -0.00063 -0.04359 0.01248 12 O 0.00511 -0.04107 -0.02944 13 O -0.00355 0.00604 0.01779 14 O 0.00012 0.01457 -0.34916 15 O 0.00046 0.00402 0.49045 16 O -0.45556 -0.00587 -0.65678 17 O 0.45566 -0.00585 -0.65685 18 O -0.00100 0.01768 -0.00504 19 O 0.00690 0.00366 0.32593 20 O -0.04544 -0.00692 -0.03284 21 O 0.04503 -0.00664 -0.03337 22 O -0.01186 0.00972 -0.01347 23 O 0.00147 -0.01659 -0.00040 24 O 0.01894 0.00284 0.02498 25 O -0.02136 0.00462 0.02372 26 O -0.00721 -0.06414 0.00320 27 O 0.06229 0.04787 -0.02824 28 O -0.04125 0.05532 -0.01882 29 O 0.00041 -0.01550 -0.38417 30 O 0.00039 -0.00412 0.53937 31 O -0.45708 0.00834 -0.65948 32 O 0.45709 0.00835 -0.65952 33 O -0.00092 0.00119 0.01112 34 O 0.00508 0.00043 0.48167 35 O -0.02882 0.00276 -0.04924 36 O 0.02853 0.00288 -0.04899 37 O -0.02318 0.01827 0.03610 38 O -0.00511 0.00741 0.00644 39 O -0.01144 -0.00099 0.06710 40 O 0.00526 -0.00496 0.05626 41 O 0.00636 0.00296 0.06301 42 O 0.02040 -0.04064 -0.01908 43 O -0.03109 0.00178 0.03541 44 O 0.00007 0.00960 1.44395 45 O 0.00012 -0.01130 1.42856 46 O 0.00020 0.00019 1.39760 47 Ru 0.00019 -0.00072 1.63597 48 Ru 0.00020 0.01254 -2.40634 49 Ru -0.00032 0.04605 0.25121 50 Ru -0.00241 -0.01179 -0.38988 51 Ru 0.00064 -0.04290 -0.01325 52 Ru -0.00291 0.01140 -0.02528 53 Ru -0.00437 0.05444 0.02841 54 Ru -0.00075 0.03495 -0.04787 55 Ru 0.00023 0.00269 1.64311 56 Ru -0.00050 0.05555 -2.37155 57 Ru -0.00128 -0.06807 0.36098 58 Ru -0.00202 0.10419 -0.28827 59 Ru -0.00517 0.01277 0.03064 60 Ru 0.00030 -0.00314 0.00458 61 Ru 0.00401 -0.03348 0.00359 62 Ru 0.00015 -0.00049 1.65652 63 Ru -0.00027 -0.06875 -2.38551 64 Ru -0.00124 0.04157 0.33141 65 Ru -0.00183 -0.08565 -0.28213 66 Ru -0.00124 0.00276 -0.09585 67 Ru -0.00225 -0.00670 0.00370 68 O 0.01244 0.02826 -0.01015 69 O 0.00056 -0.02806 0.01763 70 O -0.00457 -0.00182 0.06902 71 O 0.00595 0.00650 0.02001 72 Ti 0.00045 0.06907 -0.03835 73 Ti 0.00612 -0.05970 -0.06022 74 Ti 0.00395 0.02525 0.05705 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.197458 -0.000659 20.155484 ( 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 -0.009437 0.063365 23.334442 ( 0.0000, 0.0000, 0.0000) 9 O 3.200369 0.003525 22.760462 ( 0.0000, 0.0000, 0.0000) 10 O 1.264648 1.556838 21.384380 ( 0.0000, 0.0000, 0.0000) 11 O 5.130128 1.557085 21.379048 ( 0.0000, 0.0000, 0.0000) 12 O -0.000837 0.098566 25.802591 ( 0.0000, 0.0000, 0.0000) 13 O 4.415370 1.564464 24.669655 ( 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 3.197001 3.118268 20.170012 ( 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 -0.009037 2.963553 23.322944 ( 0.0000, 0.0000, 0.0000) 23 O 3.199289 3.110257 22.727361 ( 0.0000, 0.0000, 0.0000) 24 O 1.225798 4.672163 21.437537 ( 0.0000, 0.0000, 0.0000) 25 O 5.169394 4.672261 21.435476 ( 0.0000, 0.0000, 0.0000) 26 O 0.001070 3.058333 25.869941 ( 0.0000, 0.0000, 0.0000) 27 O 4.440581 4.622476 24.715704 ( 0.0000, 0.0000, 0.0000) 28 O 1.947609 4.625296 24.698403 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197113 6.223212 20.179231 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.008210 6.240765 23.422443 ( 0.0000, 0.0000, 0.0000) 38 O 3.199748 6.233696 22.539496 ( 0.0000, 0.0000, 0.0000) 39 O 1.226750 7.785576 21.418052 ( 0.0000, 0.0000, 0.0000) 40 O 5.167965 7.784880 21.415594 ( 0.0000, 0.0000, 0.0000) 41 O -0.002030 6.218806 25.954637 ( 0.0000, 0.0000, 0.0000) 42 O 4.435283 7.814102 24.759531 ( 0.0000, 0.0000, 0.0000) 43 O 1.950657 7.809761 24.746864 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000920 0.028122 21.426963 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197657 1.549611 21.470183 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191186 -0.015939 24.921723 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006263 1.558603 24.689931 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000547 3.099570 21.427168 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197798 4.656987 21.458406 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190714 3.124592 24.910630 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000415 6.228274 21.447020 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197977 7.804502 21.460027 ( 0.0000, 0.0000, 0.0000) 68 O 3.180199 6.152908 26.808427 ( 0.0000, 0.0000, 0.0000) 69 O 3.169841 3.033037 26.586082 ( 0.0000, 0.0000, 0.0000) 70 O 3.177918 0.131727 26.594220 ( 0.0000, 0.0000, 0.0000) 71 O 1.967171 1.567338 24.648484 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193629 6.196020 25.169918 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002271 4.691190 24.939166 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002934 7.673010 24.803071 ( 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 17:58:14 -3.20 +inf -542.675309 2 1 iter: 2 17:59:15 -3.22 -2.99 -544.110403 3 1 iter: 3 18:00:15 -3.47 -1.96 -542.651205 3 1 iter: 4 18:01:15 -4.10 -3.20 -542.644626 3 1 iter: 5 18:02:15 -4.69 -3.58 -542.646229 3 1 iter: 6 18:03:16 -5.03 -3.82 -542.644618 2 1 iter: 7 18:04:16 -5.40 -3.91 -542.645465 2 1 iter: 8 18:05:16 -5.60 -3.98 -542.647980 2 1 iter: 9 18:06:16 -6.09 -3.81 -542.644221 2 1 iter: 10 18:07:17 -6.17 -3.84 -542.646077 2 1 iter: 11 18:08:17 -6.10 -4.10 -542.645420 2 1 iter: 12 18:09:17 -6.08 -4.14 -542.645013 2 1 iter: 13 18:10:17 -6.47 -4.31 -542.645641 2 1 iter: 14 18:11:18 -6.92 -4.54 -542.645592 2 1 iter: 15 18:12:18 -7.20 -4.59 -542.645595 2 1 iter: 16 18:13:18 -7.17 -4.63 -542.646487 2 1 iter: 17 18:14:18 -7.41 -4.33 -542.645758 2 1 Converged after 17 iterations. Dipole moment: (-57.458985, -67.205273, -0.561041) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.988907 Potential: -594.787439 External: +0.000000 XC: -399.563312 Entropy (-ST): -1.681412 Local: +25.556793 -------------------------- Free energy: -543.486464 Extrapolated: -542.645758 Dipole-layer corrected work functions: 5.687283, 7.389433 eV Fermi level: -6.53836 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63877 0.48792 0 338 -6.55938 0.36824 0 339 -6.49987 0.26997 0 340 -6.47103 0.22517 1 337 -6.59883 0.43116 1 338 -6.56867 0.38348 1 339 -6.52700 0.31443 1 340 -6.49295 0.25893 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00021 0.00741 -0.33488 1 O 0.00015 -0.00100 0.48676 2 O -0.45973 -0.00076 -0.66610 3 O 0.45947 -0.00072 -0.66611 4 O -0.00111 -0.00257 0.00757 5 O 0.00531 0.03220 0.30185 6 O 0.02313 0.01504 -0.07611 7 O -0.02298 0.01466 -0.07547 8 O 0.01111 -0.02082 -0.04833 9 O -0.01373 0.00956 -0.01534 10 O -0.00510 -0.02862 0.00755 11 O -0.00298 -0.03490 0.01771 12 O 0.00158 -0.01607 -0.04714 13 O -0.00390 0.00393 0.01060 14 O 0.00012 0.01494 -0.34877 15 O 0.00049 0.00318 0.49054 16 O -0.45554 -0.00599 -0.65714 17 O 0.45565 -0.00599 -0.65719 18 O -0.00044 0.01055 -0.00584 19 O 0.00665 0.00897 0.32606 20 O -0.04466 -0.00551 -0.03323 21 O 0.04427 -0.00520 -0.03393 22 O -0.01082 0.00258 0.01648 23 O 0.00102 -0.01385 0.00130 24 O 0.01914 0.00424 0.01180 25 O -0.02253 0.00615 0.00977 26 O -0.00567 -0.05684 0.03072 27 O 0.04383 0.02767 -0.01951 28 O -0.03428 0.03304 -0.01746 29 O 0.00037 -0.01473 -0.38435 30 O 0.00041 -0.00391 0.53972 31 O -0.45712 0.00826 -0.65961 32 O 0.45714 0.00829 -0.65965 33 O -0.00102 0.00096 0.00920 34 O 0.00534 0.00258 0.48663 35 O -0.02885 0.00255 -0.04799 36 O 0.02853 0.00264 -0.04776 37 O -0.02116 0.01663 0.03124 38 O -0.00636 0.00307 0.00443 39 O 0.00025 -0.00170 0.04639 40 O -0.00306 -0.00239 0.03016 41 O 0.00018 0.02309 0.03504 42 O 0.01634 -0.02312 -0.02115 43 O -0.02305 0.00382 0.01886 44 O 0.00009 0.00972 1.44470 45 O 0.00014 -0.01132 1.43021 46 O 0.00018 -0.00008 1.39866 47 Ru 0.00019 -0.00053 1.63530 48 Ru 0.00017 0.01178 -2.40543 49 Ru -0.00024 0.04585 0.25268 50 Ru -0.00236 -0.01491 -0.38847 51 Ru 0.00001 -0.04845 -0.04921 52 Ru -0.00410 0.00462 -0.00929 53 Ru 0.00034 0.03341 0.03364 54 Ru 0.00110 0.00175 -0.06614 55 Ru 0.00023 0.00264 1.64237 56 Ru -0.00052 0.05595 -2.37109 57 Ru -0.00140 -0.06372 0.35718 58 Ru -0.00203 0.10115 -0.28797 59 Ru -0.00494 0.00194 0.01307 60 Ru -0.00028 0.00366 0.01176 61 Ru 0.00901 0.01206 0.00396 62 Ru 0.00015 -0.00058 1.65650 63 Ru -0.00030 -0.06837 -2.38406 64 Ru -0.00130 0.03922 0.33591 65 Ru -0.00181 -0.08049 -0.27881 66 Ru -0.00242 0.00589 -0.05747 67 Ru -0.00231 -0.00949 0.01515 68 O 0.01569 0.02790 -0.00673 69 O 0.00100 -0.01941 0.01047 70 O 0.00210 -0.00478 0.05894 71 O 0.00774 0.00137 0.01775 72 Ti -0.00100 0.04010 -0.02769 73 Ti 0.00636 -0.06651 -0.04562 74 Ti -0.00281 0.02676 0.06646 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.197399 -0.000996 20.155965 ( 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 -0.008990 0.062448 23.331702 ( 0.0000, 0.0000, 0.0000) 9 O 3.199686 0.004199 22.758353 ( 0.0000, 0.0000, 0.0000) 10 O 1.264256 1.555517 21.382859 ( 0.0000, 0.0000, 0.0000) 11 O 5.129919 1.555526 21.377608 ( 0.0000, 0.0000, 0.0000) 12 O -0.000466 0.096250 25.803089 ( 0.0000, 0.0000, 0.0000) 13 O 4.415289 1.563880 24.670744 ( 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 3.196924 3.119651 20.169368 ( 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 -0.009939 2.962607 23.320866 ( 0.0000, 0.0000, 0.0000) 23 O 3.199224 3.109380 22.727898 ( 0.0000, 0.0000, 0.0000) 24 O 1.226192 4.671807 21.438933 ( 0.0000, 0.0000, 0.0000) 25 O 5.168766 4.671980 21.436920 ( 0.0000, 0.0000, 0.0000) 26 O 0.000830 3.055213 25.865128 ( 0.0000, 0.0000, 0.0000) 27 O 4.441229 4.624620 24.714391 ( 0.0000, 0.0000, 0.0000) 28 O 1.947995 4.627855 24.697802 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197020 6.223480 20.180018 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.009346 6.239414 23.426180 ( 0.0000, 0.0000, 0.0000) 38 O 3.199351 6.234071 22.540231 ( 0.0000, 0.0000, 0.0000) 39 O 1.225875 7.785648 21.422659 ( 0.0000, 0.0000, 0.0000) 40 O 5.168428 7.784682 21.419568 ( 0.0000, 0.0000, 0.0000) 41 O -0.001664 6.215110 25.958409 ( 0.0000, 0.0000, 0.0000) 42 O 4.436299 7.815269 24.759273 ( 0.0000, 0.0000, 0.0000) 43 O 1.949175 7.812199 24.749737 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001070 0.026798 21.427594 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197394 1.550688 21.468641 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191198 -0.012979 24.924917 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006462 1.556876 24.688659 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000857 3.099252 21.427355 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197743 4.656783 21.459258 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190862 3.125873 24.911451 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000545 6.227719 21.445444 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197749 7.804403 21.460565 ( 0.0000, 0.0000, 0.0000) 68 O 3.181367 6.155792 26.805875 ( 0.0000, 0.0000, 0.0000) 69 O 3.169800 3.031314 26.586955 ( 0.0000, 0.0000, 0.0000) 70 O 3.177623 0.131174 26.597881 ( 0.0000, 0.0000, 0.0000) 71 O 1.967132 1.567323 24.649604 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193766 6.200962 25.167393 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002010 4.691436 24.934194 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002728 7.670844 24.810189 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:16:29 -2.94 +inf -542.652518 3 1 iter: 2 18:17:29 -3.62 -3.16 -542.783711 3 1 iter: 3 18:18:29 -3.87 -2.45 -542.694306 3 1 iter: 4 18:19:30 -4.45 -2.97 -542.647078 3 1 iter: 5 18:20:30 -5.07 -3.56 -542.650101 3 1 iter: 6 18:21:31 -5.14 -3.68 -542.646362 2 1 iter: 7 18:22:31 -5.29 -3.74 -542.648715 2 1 iter: 8 18:23:31 -5.56 -3.89 -542.646937 2 1 iter: 9 18:24:32 -5.72 -3.86 -542.647554 2 1 iter: 10 18:25:32 -5.69 -4.16 -542.647272 2 1 iter: 11 18:26:32 -6.08 -4.21 -542.647931 2 1 iter: 12 18:27:32 -6.55 -4.42 -542.647260 2 1 iter: 13 18:28:32 -6.73 -4.36 -542.649065 2 1 iter: 14 18:29:32 -6.99 -4.17 -542.647368 2 1 iter: 15 18:30:32 -7.32 -4.29 -542.647946 2 1 iter: 16 18:31:32 -7.47 -4.64 -542.648000 2 1 Converged after 16 iterations. Dipole moment: (-57.380653, -67.202424, -0.560518) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.864902 Potential: -594.699246 External: +0.000000 XC: -399.536858 Entropy (-ST): -1.681499 Local: +25.563951 -------------------------- Free energy: -543.488750 Extrapolated: -542.648000 Dipole-layer corrected work functions: 5.687076, 7.387640 eV Fermi level: -6.53736 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63778 0.48792 0 338 -6.55836 0.36821 0 339 -6.49818 0.26886 0 340 -6.46990 0.22499 1 337 -6.59776 0.43105 1 338 -6.56768 0.38349 1 339 -6.52630 0.31492 1 340 -6.49117 0.25769 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00024 0.00685 -0.33416 1 O 0.00015 -0.00054 0.48587 2 O -0.45955 -0.00085 -0.66577 3 O 0.45929 -0.00080 -0.66578 4 O -0.00183 -0.00528 -0.00201 5 O 0.00495 0.02171 0.30232 6 O 0.02267 0.01425 -0.07422 7 O -0.02248 0.01390 -0.07383 8 O 0.00494 0.01205 0.02429 9 O -0.01177 0.00463 0.01115 10 O -0.00495 -0.01192 0.00749 11 O -0.00154 -0.01438 0.01804 12 O -0.00475 0.01553 -0.05391 13 O -0.00345 0.00754 -0.00176 14 O 0.00014 0.01491 -0.34766 15 O 0.00055 0.00191 0.49005 16 O -0.45528 -0.00600 -0.65710 17 O 0.45540 -0.00602 -0.65714 18 O 0.00056 -0.00100 -0.00451 19 O 0.00602 0.01346 0.32875 20 O -0.04382 -0.00366 -0.03340 21 O 0.04345 -0.00330 -0.03433 22 O -0.00571 0.00098 0.04017 23 O 0.00011 -0.00632 0.00572 24 O 0.00786 0.00314 -0.00789 25 O -0.01346 0.00489 -0.01166 26 O -0.00391 -0.02726 0.04003 27 O 0.00292 -0.00172 -0.00237 28 O -0.01013 0.00229 -0.01307 29 O 0.00031 -0.01439 -0.38496 30 O 0.00042 -0.00332 0.54031 31 O -0.45680 0.00826 -0.65929 32 O 0.45684 0.00831 -0.65933 33 O -0.00091 0.00032 0.00290 34 O 0.00595 0.00609 0.48941 35 O -0.02912 0.00259 -0.04577 36 O 0.02870 0.00262 -0.04550 37 O -0.01195 0.01529 -0.00387 38 O -0.00669 -0.00500 0.00421 39 O 0.01901 -0.00937 0.01471 40 O -0.01933 -0.00285 -0.00273 41 O -0.00602 0.02067 -0.01089 42 O -0.00437 0.01200 -0.01808 43 O 0.00411 0.00666 -0.01082 44 O 0.00013 0.00966 1.44438 45 O 0.00018 -0.01150 1.43139 46 O 0.00014 -0.00007 1.39894 47 Ru 0.00018 -0.00033 1.63519 48 Ru 0.00010 0.01045 -2.40438 49 Ru -0.00013 0.04518 0.25586 50 Ru -0.00221 -0.01536 -0.39058 51 Ru -0.00140 -0.03383 -0.05949 52 Ru -0.00521 -0.00510 0.01071 53 Ru 0.00343 0.00207 0.04159 54 Ru 0.00331 -0.03174 -0.07117 55 Ru 0.00021 0.00243 1.64197 56 Ru -0.00053 0.05660 -2.37053 57 Ru -0.00159 -0.05796 0.35230 58 Ru -0.00200 0.09527 -0.29110 59 Ru -0.00420 -0.01111 -0.00993 60 Ru -0.00192 0.00565 0.01326 61 Ru 0.01172 0.05203 -0.00026 62 Ru 0.00016 -0.00053 1.65702 63 Ru -0.00034 -0.06767 -2.38256 64 Ru -0.00138 0.03637 0.34274 65 Ru -0.00180 -0.07427 -0.28157 66 Ru -0.00326 0.00113 0.02113 67 Ru -0.00231 -0.00494 0.02360 68 O 0.01581 0.02201 -0.00163 69 O 0.00237 -0.00305 0.00171 70 O 0.01246 -0.01083 0.03740 71 O 0.01060 0.00140 0.01233 72 Ti -0.00175 0.01036 -0.02107 73 Ti 0.00491 -0.04964 -0.00880 74 Ti -0.00892 0.01472 0.08406 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.197344 -0.001218 20.156187 ( 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 -0.008651 0.061955 23.330406 ( 0.0000, 0.0000, 0.0000) 9 O 3.199178 0.004555 22.757618 ( 0.0000, 0.0000, 0.0000) 10 O 1.263892 1.554608 21.382545 ( 0.0000, 0.0000, 0.0000) 11 O 5.129915 1.554457 21.377528 ( 0.0000, 0.0000, 0.0000) 12 O -0.000393 0.095428 25.801851 ( 0.0000, 0.0000, 0.0000) 13 O 4.415237 1.563853 24.671177 ( 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 3.196903 3.120231 20.169042 ( 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 -0.010423 2.962602 23.320653 ( 0.0000, 0.0000, 0.0000) 23 O 3.199222 3.108880 22.728171 ( 0.0000, 0.0000, 0.0000) 24 O 1.226540 4.671733 21.439444 ( 0.0000, 0.0000, 0.0000) 25 O 5.168215 4.671972 21.437359 ( 0.0000, 0.0000, 0.0000) 26 O 0.000639 3.053133 25.864148 ( 0.0000, 0.0000, 0.0000) 27 O 4.441745 4.625605 24.713687 ( 0.0000, 0.0000, 0.0000) 28 O 1.947851 4.629109 24.697203 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196968 6.223588 20.180407 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010076 6.239445 23.427249 ( 0.0000, 0.0000, 0.0000) 38 O 3.199065 6.234155 22.540628 ( 0.0000, 0.0000, 0.0000) 39 O 1.225864 7.785486 21.424964 ( 0.0000, 0.0000, 0.0000) 40 O 5.168254 7.784522 21.421286 ( 0.0000, 0.0000, 0.0000) 41 O -0.001585 6.214074 25.959631 ( 0.0000, 0.0000, 0.0000) 42 O 4.436460 7.815651 24.758760 ( 0.0000, 0.0000, 0.0000) 43 O 1.948725 7.813152 24.750766 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001145 0.025548 21.426785 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197195 1.551046 21.468127 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191251 -0.011785 24.927095 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006482 1.556004 24.686768 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001074 3.099045 21.427475 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197690 4.656751 21.459847 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191132 3.127135 24.911799 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000653 6.227459 21.444896 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197615 7.804281 21.461209 ( 0.0000, 0.0000, 0.0000) 68 O 3.182104 6.157347 26.804789 ( 0.0000, 0.0000, 0.0000) 69 O 3.169836 3.030502 26.587352 ( 0.0000, 0.0000, 0.0000) 70 O 3.177727 0.130733 26.600143 ( 0.0000, 0.0000, 0.0000) 71 O 1.967299 1.567403 24.650319 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193775 6.203303 25.166035 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001798 4.690611 24.932361 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002775 7.670498 24.814435 ( 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 18:33:43 -3.46 +inf -542.642816 3 1 iter: 2 18:34:43 -3.16 -2.96 -544.369565 3 1 iter: 3 18:35:43 -3.35 -2.02 -542.662047 3 1 iter: 4 18:36:43 -4.06 -3.22 -542.655202 3 1 iter: 5 18:37:43 -4.79 -3.46 -542.652821 3 1 iter: 6 18:38:44 -5.06 -3.69 -542.649106 2 1 iter: 7 18:39:44 -5.50 -4.06 -542.648984 2 1 iter: 8 18:40:44 -5.82 -4.13 -542.649518 2 1 iter: 9 18:41:44 -5.91 -4.14 -542.648308 2 1 iter: 10 18:42:44 -6.25 -4.24 -542.648371 2 1 iter: 11 18:43:45 -6.51 -4.31 -542.649974 2 1 iter: 12 18:44:45 -6.59 -4.18 -542.649037 2 1 iter: 13 18:45:45 -6.89 -4.49 -542.648624 2 1 iter: 14 18:46:46 -7.23 -4.48 -542.648914 2 1 iter: 15 18:47:46 -7.61 -4.78 -542.649010 2 1 Converged after 15 iterations. Dipole moment: (-57.316412, -67.151614, -0.560423) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.772156 Potential: -594.632398 External: +0.000000 XC: -399.515747 Entropy (-ST): -1.681778 Local: +25.567869 -------------------------- Free energy: -543.489899 Extrapolated: -542.649010 Dipole-layer corrected work functions: 5.686812, 7.387088 eV Fermi level: -6.53695 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63737 0.48793 0 338 -6.55795 0.36821 0 339 -6.49739 0.26825 0 340 -6.46925 0.22462 1 337 -6.59724 0.43087 1 338 -6.56728 0.38351 1 339 -6.52607 0.31521 1 340 -6.49043 0.25716 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00025 0.00677 -0.33368 1 O 0.00014 -0.00033 0.48541 2 O -0.45971 -0.00079 -0.66553 3 O 0.45945 -0.00073 -0.66553 4 O -0.00218 -0.00551 -0.00274 5 O 0.00487 0.01605 0.29306 6 O 0.02265 0.01397 -0.07341 7 O -0.02245 0.01365 -0.07326 8 O 0.00182 0.02667 0.01964 9 O -0.00924 0.00013 0.01142 10 O -0.00464 -0.00328 0.00278 11 O -0.00160 -0.00333 0.01184 12 O -0.00595 0.00851 -0.03284 13 O -0.00317 -0.00016 -0.00398 14 O 0.00014 0.01477 -0.34726 15 O 0.00058 0.00169 0.48919 16 O -0.45540 -0.00592 -0.65689 17 O 0.45551 -0.00597 -0.65694 18 O 0.00056 -0.00511 -0.00106 19 O 0.00551 0.01238 0.32944 20 O -0.04368 -0.00307 -0.03441 21 O 0.04332 -0.00265 -0.03536 22 O -0.00289 0.00687 0.02891 23 O -0.00071 -0.00191 0.00682 24 O -0.00140 -0.00008 -0.01254 25 O -0.00482 0.00163 -0.01616 26 O -0.00288 -0.01779 0.01970 27 O -0.01175 -0.00827 0.00376 28 O 0.00112 -0.00581 -0.01144 29 O 0.00028 -0.01512 -0.38592 30 O 0.00042 -0.00332 0.54051 31 O -0.45681 0.00807 -0.65911 32 O 0.45687 0.00813 -0.65914 33 O -0.00115 0.00044 0.00124 34 O 0.00640 0.00805 0.49503 35 O -0.02950 0.00257 -0.04541 36 O 0.02895 0.00252 -0.04513 37 O -0.00908 0.00101 -0.00092 38 O -0.00579 -0.00757 0.01059 39 O 0.01536 -0.01042 0.00468 40 O -0.01898 -0.00342 -0.01060 41 O -0.00638 0.00366 -0.01550 42 O -0.01110 0.02020 -0.01429 43 O 0.01200 0.00653 -0.01463 44 O 0.00014 0.00957 1.44438 45 O 0.00021 -0.01120 1.43190 46 O 0.00011 -0.00031 1.39926 47 Ru 0.00018 -0.00025 1.63542 48 Ru 0.00004 0.01015 -2.40341 49 Ru -0.00005 0.04419 0.25716 50 Ru -0.00203 -0.01327 -0.39276 51 Ru -0.00132 -0.01806 -0.02706 52 Ru -0.00459 -0.01412 0.02084 53 Ru 0.00060 0.00156 0.03857 54 Ru 0.00466 -0.01640 -0.05139 55 Ru 0.00019 0.00265 1.64227 56 Ru -0.00052 0.05686 -2.37020 57 Ru -0.00168 -0.05521 0.35129 58 Ru -0.00189 0.09314 -0.29353 59 Ru -0.00356 -0.01097 -0.01222 60 Ru -0.00306 0.00151 0.00649 61 Ru 0.00727 0.04436 0.00087 62 Ru 0.00017 -0.00086 1.65758 63 Ru -0.00037 -0.06766 -2.38161 64 Ru -0.00141 0.03547 0.34549 65 Ru -0.00178 -0.07348 -0.28654 66 Ru -0.00431 -0.00156 0.05155 67 Ru -0.00207 0.00540 0.02595 68 O 0.01524 0.02101 -0.01355 69 O 0.00284 0.00597 -0.00343 70 O 0.01592 -0.01552 0.03131 71 O 0.01140 -0.00454 0.01287 72 Ti -0.00168 0.00082 -0.00407 73 Ti 0.00186 -0.03598 0.00156 74 Ti -0.00859 0.00948 0.09137 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.197035 -0.002477 20.157063 ( 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 -0.007414 0.061921 23.326018 ( 0.0000, 0.0000, 0.0000) 9 O 3.196805 0.006237 22.753891 ( 0.0000, 0.0000, 0.0000) 10 O 1.262648 1.551210 21.379273 ( 0.0000, 0.0000, 0.0000) 11 O 5.129272 1.550497 21.375127 ( 0.0000, 0.0000, 0.0000) 12 O -0.000029 0.091298 25.800447 ( 0.0000, 0.0000, 0.0000) 13 O 4.414705 1.562786 24.673398 ( 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 3.196780 3.123090 20.167379 ( 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 -0.012768 2.960402 23.318464 ( 0.0000, 0.0000, 0.0000) 23 O 3.199010 3.106634 22.730032 ( 0.0000, 0.0000, 0.0000) 24 O 1.227426 4.671008 21.441682 ( 0.0000, 0.0000, 0.0000) 25 O 5.166272 4.671559 21.439414 ( 0.0000, 0.0000, 0.0000) 26 O -0.000161 3.044624 25.854503 ( 0.0000, 0.0000, 0.0000) 27 O 4.442471 4.629997 24.710953 ( 0.0000, 0.0000, 0.0000) 28 O 1.948697 4.634746 24.694941 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196662 6.224231 20.182318 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.013415 6.236540 23.435715 ( 0.0000, 0.0000, 0.0000) 38 O 3.197645 6.234410 22.543062 ( 0.0000, 0.0000, 0.0000) 39 O 1.225317 7.784674 21.436183 ( 0.0000, 0.0000, 0.0000) 40 O 5.167639 7.783721 21.429790 ( 0.0000, 0.0000, 0.0000) 41 O -0.001279 6.206015 25.967212 ( 0.0000, 0.0000, 0.0000) 42 O 4.438060 7.820163 24.757003 ( 0.0000, 0.0000, 0.0000) 43 O 1.946119 7.819427 24.756101 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001621 0.020861 21.425392 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196179 1.552586 21.466038 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191366 -0.004548 24.937730 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006591 1.550139 24.679178 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002102 3.097332 21.426899 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197327 4.656431 21.462450 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192169 3.133639 24.913686 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001273 6.226077 21.444992 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196906 7.804347 21.464490 ( 0.0000, 0.0000, 0.0000) 68 O 3.186075 6.165786 26.798056 ( 0.0000, 0.0000, 0.0000) 69 O 3.169968 3.026834 26.589225 ( 0.0000, 0.0000, 0.0000) 70 O 3.178303 0.128270 26.611299 ( 0.0000, 0.0000, 0.0000) 71 O 1.968217 1.567237 24.653946 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193971 6.215232 25.159230 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000976 4.687928 24.920364 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002983 7.665893 24.838809 ( 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 18:49:56 -2.05 +inf -542.681870 3 1 iter: 2 18:50:56 -2.36 -2.61 -549.479804 3 1 iter: 3 18:51:57 -2.66 -1.71 -542.692334 3 1 iter: 4 18:52:57 -3.35 -2.91 -542.664445 3 1 iter: 5 18:53:57 -3.83 -3.07 -542.656492 3 1 iter: 6 18:54:57 -4.17 -3.24 -542.647405 3 1 iter: 7 18:55:58 -4.68 -3.36 -542.652787 2 1 iter: 8 18:56:58 -4.73 -3.44 -542.652067 2 1 iter: 9 18:57:59 -4.68 -3.52 -542.647235 2 1 iter: 10 18:58:59 -5.04 -3.57 -542.652717 2 1 iter: 11 18:59:59 -5.23 -3.56 -542.650474 2 1 iter: 12 19:01:00 -5.29 -3.83 -542.648350 3 1 iter: 13 19:02:00 -5.68 -3.85 -542.649310 2 1 iter: 14 19:03:00 -6.07 -4.09 -542.649827 2 1 iter: 15 19:04:01 -6.36 -4.14 -542.648451 2 1 iter: 16 19:05:01 -6.66 -4.03 -542.650172 2 1 iter: 17 19:06:02 -6.82 -4.14 -542.649837 2 1 iter: 18 19:07:02 -6.97 -4.30 -542.649461 2 1 iter: 19 19:08:02 -6.79 -4.28 -542.649544 2 1 iter: 20 19:09:02 -6.74 -4.41 -542.650030 2 1 iter: 21 19:10:03 -6.74 -4.37 -542.648958 2 1 iter: 22 19:11:03 -7.01 -4.36 -542.649559 2 1 iter: 23 19:12:03 -7.21 -4.69 -542.649465 2 1 iter: 24 19:13:04 -7.22 -4.65 -542.649150 2 1 iter: 25 19:14:04 -7.57 -4.64 -542.649202 2 1 Converged after 25 iterations. Dipole moment: (-56.980981, -67.168235, -0.556866) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.468675 Potential: -594.405698 External: +0.000000 XC: -399.454485 Entropy (-ST): -1.684579 Local: +25.584595 -------------------------- Free energy: -543.491492 Extrapolated: -542.649202 Dipole-layer corrected work functions: 5.687590, 7.377074 eV Fermi level: -6.53233 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63210 0.48707 0 338 -6.55311 0.36783 0 339 -6.49094 0.26531 0 340 -6.46363 0.22313 1 337 -6.59244 0.43060 1 338 -6.56218 0.38271 1 339 -6.52162 0.31550 1 340 -6.48389 0.25414 Gap: 0.031 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00028 0.00505 -0.33449 1 O 0.00017 0.00054 0.48658 2 O -0.45982 -0.00098 -0.66679 3 O 0.45957 -0.00088 -0.66674 4 O -0.00287 -0.00040 0.00084 5 O 0.00402 -0.00290 0.27962 6 O 0.02191 0.01252 -0.07132 7 O -0.02185 0.01264 -0.07165 8 O -0.01057 0.05317 0.03882 9 O 0.01102 -0.01145 0.05265 10 O -0.00372 0.03382 0.01588 11 O -0.00184 0.03840 0.01489 12 O -0.01225 -0.00382 0.02433 13 O 0.00776 0.01429 -0.02086 14 O 0.00025 0.01312 -0.34508 15 O 0.00063 -0.00055 0.48814 16 O -0.45552 -0.00585 -0.65844 17 O 0.45565 -0.00602 -0.65848 18 O 0.00123 -0.02395 0.01910 19 O 0.00412 0.01405 0.32528 20 O -0.04276 0.00008 -0.03736 21 O 0.04231 0.00049 -0.03876 22 O 0.01837 0.05179 0.01912 23 O 0.00048 0.01540 0.01697 24 O -0.03650 -0.01060 -0.03082 25 O 0.02998 -0.00904 -0.03712 26 O 0.00106 0.09097 0.01281 27 O -0.06180 -0.03960 0.02484 28 O 0.03164 -0.04816 -0.00429 29 O 0.00019 -0.01443 -0.38859 30 O 0.00043 -0.00191 0.54349 31 O -0.45653 0.00787 -0.65993 32 O 0.45669 0.00801 -0.65995 33 O -0.00032 -0.00675 -0.01186 34 O 0.00736 0.01467 0.52120 35 O -0.03000 0.00225 -0.04770 36 O 0.02912 0.00192 -0.04811 37 O 0.02723 -0.00119 -0.09293 38 O 0.00204 -0.02363 0.02255 39 O 0.03447 -0.04142 -0.08884 40 O -0.02655 -0.02096 -0.05551 41 O -0.00778 -0.05741 -0.01281 42 O -0.04159 0.06452 0.01024 43 O 0.04685 0.01558 -0.05023 44 O 0.00022 0.00942 1.44099 45 O 0.00031 -0.01101 1.43127 46 O 0.00003 -0.00048 1.39715 47 Ru 0.00017 -0.00025 1.63569 48 Ru -0.00019 0.00754 -2.40736 49 Ru 0.00017 0.04079 0.26008 50 Ru -0.00095 -0.00550 -0.40042 51 Ru -0.00237 0.03392 0.03471 52 Ru -0.00392 -0.04513 0.05688 53 Ru -0.00499 -0.03406 0.03555 54 Ru 0.00705 -0.01251 -0.01844 55 Ru 0.00010 0.00263 1.64142 56 Ru -0.00052 0.05790 -2.37550 57 Ru -0.00220 -0.04171 0.34390 58 Ru -0.00135 0.08842 -0.29775 59 Ru -0.00320 -0.01128 -0.04170 60 Ru -0.00628 0.00288 -0.01934 61 Ru 0.00191 0.01946 -0.01480 62 Ru 0.00020 -0.00090 1.65882 63 Ru -0.00053 -0.06637 -2.38478 64 Ru -0.00137 0.02831 0.35928 65 Ru -0.00194 -0.07375 -0.30059 66 Ru -0.00766 -0.01687 0.17146 67 Ru -0.00474 0.02392 0.02564 68 O -0.01578 0.01628 0.00617 69 O 0.00771 0.03900 -0.02540 70 O 0.00853 -0.01828 -0.00739 71 O 0.00344 -0.00703 0.00901 72 Ti 0.00566 -0.00418 0.01225 73 Ti -0.00876 -0.02058 0.04120 74 Ti -0.00494 0.06293 0.09424 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.197099 -0.002072 20.156743 ( 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 -0.007863 0.062396 23.328055 ( 0.0000, 0.0000, 0.0000) 9 O 3.197610 0.005549 22.755820 ( 0.0000, 0.0000, 0.0000) 10 O 1.262984 1.552543 21.380815 ( 0.0000, 0.0000, 0.0000) 11 O 5.129503 1.552040 21.376501 ( 0.0000, 0.0000, 0.0000) 12 O -0.000335 0.092692 25.800175 ( 0.0000, 0.0000, 0.0000) 13 O 4.414906 1.563405 24.672390 ( 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 3.196843 3.121796 20.168124 ( 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 -0.011819 2.961897 23.319993 ( 0.0000, 0.0000, 0.0000) 23 O 3.199104 3.107507 22.729532 ( 0.0000, 0.0000, 0.0000) 24 O 1.226920 4.671230 21.440503 ( 0.0000, 0.0000, 0.0000) 25 O 5.167035 4.671706 21.438182 ( 0.0000, 0.0000, 0.0000) 26 O 0.000078 3.048100 25.858907 ( 0.0000, 0.0000, 0.0000) 27 O 4.441875 4.628102 24.712110 ( 0.0000, 0.0000, 0.0000) 28 O 1.948384 4.632380 24.695500 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196761 6.223937 20.181552 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012149 6.237997 23.431738 ( 0.0000, 0.0000, 0.0000) 38 O 3.198100 6.234056 22.542456 ( 0.0000, 0.0000, 0.0000) 39 O 1.226038 7.784500 21.431519 ( 0.0000, 0.0000, 0.0000) 40 O 5.167378 7.783796 21.426149 ( 0.0000, 0.0000, 0.0000) 41 O -0.001535 6.208947 25.964169 ( 0.0000, 0.0000, 0.0000) 42 O 4.437045 7.818932 24.757441 ( 0.0000, 0.0000, 0.0000) 43 O 1.947525 7.817117 24.753554 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001472 0.022360 21.425505 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196457 1.551499 21.467481 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191287 -0.007381 24.934561 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006427 1.552250 24.680783 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.001807 3.097787 21.426741 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197381 4.656619 21.461443 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191940 3.131813 24.912847 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001158 6.226499 21.446546 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197104 7.804502 21.463823 ( 0.0000, 0.0000, 0.0000) 68 O 3.184679 6.163062 26.800574 ( 0.0000, 0.0000, 0.0000) 69 O 3.170026 3.028492 26.588329 ( 0.0000, 0.0000, 0.0000) 70 O 3.178363 0.128868 26.607712 ( 0.0000, 0.0000, 0.0000) 71 O 1.968093 1.567249 24.652881 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193908 6.210838 25.161664 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001293 4.687838 24.925212 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003063 7.668643 24.831416 ( 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 19:16:15 -2.92 +inf -542.952205 3 1 iter: 2 19:17:15 -2.15 -2.42 -565.891910 3 1 iter: 3 19:18:15 -2.37 -1.47 -542.712288 4 1 iter: 4 19:19:15 -3.05 -2.68 -542.668347 3 1 iter: 5 19:20:16 -3.65 -3.32 -542.659377 3 1 iter: 6 19:21:16 -4.20 -3.35 -542.656714 3 1 iter: 7 19:22:16 -4.66 -3.51 -542.649906 3 1 iter: 8 19:23:16 -4.89 -3.51 -542.648897 2 1 iter: 9 19:24:16 -5.03 -3.61 -542.652822 2 1 iter: 10 19:25:16 -5.45 -3.85 -542.651167 2 1 iter: 11 19:26:16 -5.43 -3.94 -542.653960 2 1 iter: 12 19:27:17 -5.61 -3.75 -542.650167 2 1 iter: 13 19:28:17 -5.93 -4.00 -542.650548 2 1 iter: 14 19:29:17 -6.30 -4.34 -542.650273 2 1 iter: 15 19:30:17 -6.61 -4.28 -542.650681 2 1 iter: 16 19:31:17 -6.90 -4.57 -542.650989 2 1 iter: 17 19:32:17 -7.29 -4.65 -542.650543 2 1 iter: 18 19:33:19 -7.36 -4.57 -542.650931 2 1 iter: 19 19:34:19 -7.31 -4.76 -542.651095 2 1 iter: 20 19:35:19 -7.56 -4.60 -542.650826 2 1 Converged after 20 iterations. Dipole moment: (-57.080770, -67.142517, -0.558324) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.466988 Potential: -594.388879 External: +0.000000 XC: -399.463413 Entropy (-ST): -1.683811 Local: +25.576383 -------------------------- Free energy: -543.492731 Extrapolated: -542.650826 Dipole-layer corrected work functions: 5.687105, 7.381013 eV Fermi level: -6.53406 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63414 0.48747 0 338 -6.55496 0.36804 0 339 -6.49311 0.26603 0 340 -6.46556 0.22343 1 337 -6.59404 0.43041 1 338 -6.56417 0.38314 1 339 -6.52324 0.31533 1 340 -6.48631 0.25524 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00026 0.00599 -0.33486 1 O 0.00014 0.00037 0.48576 2 O -0.46021 -0.00070 -0.66652 3 O 0.45998 -0.00061 -0.66648 4 O -0.00255 -0.00231 0.00118 5 O 0.00429 0.00388 0.28483 6 O 0.02226 0.01330 -0.07244 7 O -0.02222 0.01328 -0.07270 8 O -0.00321 0.04985 0.00562 9 O 0.00042 -0.01034 0.01987 10 O -0.00326 0.01479 0.00531 11 O -0.00216 0.01825 0.00871 12 O -0.00809 -0.02271 0.01338 13 O 0.00613 -0.00875 -0.00899 14 O 0.00017 0.01313 -0.34664 15 O 0.00059 0.00086 0.48715 16 O -0.45593 -0.00596 -0.65795 17 O 0.45605 -0.00608 -0.65799 18 O 0.00005 -0.01455 0.01320 19 O 0.00433 0.01014 0.32352 20 O -0.04335 -0.00158 -0.03680 21 O 0.04290 -0.00113 -0.03805 22 O 0.00780 0.03849 0.00438 23 O -0.00118 0.00552 0.00795 24 O -0.01861 -0.00572 -0.01701 25 O 0.01135 -0.00437 -0.02002 26 O -0.00106 0.03277 -0.00133 27 O -0.03180 -0.02024 0.01070 28 O 0.01733 -0.02303 -0.00998 29 O 0.00022 -0.01518 -0.38806 30 O 0.00041 -0.00282 0.54144 31 O -0.45710 0.00779 -0.65989 32 O 0.45724 0.00791 -0.65991 33 O -0.00120 -0.00282 -0.00170 34 O 0.00667 0.01158 0.51860 35 O -0.02999 0.00224 -0.04696 36 O 0.02915 0.00199 -0.04725 37 O 0.00468 -0.01628 -0.02253 38 O -0.00115 -0.01247 0.02126 39 O 0.00634 -0.01543 -0.02321 40 O -0.01318 -0.00524 -0.02377 41 O -0.00756 -0.02750 -0.01138 42 O -0.01966 0.03325 -0.00180 43 O 0.02227 0.00484 -0.02703 44 O 0.00017 0.00963 1.44527 45 O 0.00027 -0.01074 1.43373 46 O 0.00009 -0.00075 1.40058 47 Ru 0.00017 -0.00015 1.63641 48 Ru -0.00011 0.00910 -2.40557 49 Ru 0.00008 0.04121 0.26031 50 Ru -0.00114 -0.00739 -0.39719 51 Ru -0.00096 0.01481 0.02695 52 Ru -0.00288 -0.03062 0.03779 53 Ru -0.00453 -0.00069 0.02760 54 Ru 0.00499 0.01034 -0.01236 55 Ru 0.00013 0.00295 1.64268 56 Ru -0.00052 0.05718 -2.37338 57 Ru -0.00186 -0.04801 0.35073 58 Ru -0.00140 0.09465 -0.29424 59 Ru -0.00255 -0.00367 -0.02131 60 Ru -0.00508 -0.00001 -0.01407 61 Ru -0.00063 0.00375 -0.00753 62 Ru 0.00017 -0.00133 1.65899 63 Ru -0.00048 -0.06726 -2.38335 64 Ru -0.00139 0.03190 0.35428 65 Ru -0.00175 -0.07864 -0.29425 66 Ru -0.00516 -0.00681 0.09577 67 Ru -0.00321 0.01534 0.02133 68 O -0.00348 0.01658 -0.00586 69 O 0.00510 0.02357 -0.01193 70 O 0.01117 -0.01823 0.01504 71 O 0.00116 -0.01899 0.01442 72 Ti 0.00218 -0.00322 0.00843 73 Ti -0.00495 -0.03241 0.01420 74 Ti -0.00129 0.04035 0.12745 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.196981 -0.002310 20.156861 ( 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 -0.007801 0.063737 23.328431 ( 0.0000, 0.0000, 0.0000) 9 O 3.197304 0.005575 22.756233 ( 0.0000, 0.0000, 0.0000) 10 O 1.262795 1.552550 21.380631 ( 0.0000, 0.0000, 0.0000) 11 O 5.129263 1.552041 21.376557 ( 0.0000, 0.0000, 0.0000) 12 O -0.000553 0.091758 25.800129 ( 0.0000, 0.0000, 0.0000) 13 O 4.414897 1.563362 24.672379 ( 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 3.196843 3.121735 20.168225 ( 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 -0.011894 2.962413 23.320432 ( 0.0000, 0.0000, 0.0000) 23 O 3.199060 3.107361 22.730123 ( 0.0000, 0.0000, 0.0000) 24 O 1.226545 4.670996 21.440208 ( 0.0000, 0.0000, 0.0000) 25 O 5.167067 4.671563 21.437740 ( 0.0000, 0.0000, 0.0000) 26 O -0.000067 3.048325 25.858018 ( 0.0000, 0.0000, 0.0000) 27 O 4.441118 4.628079 24.712141 ( 0.0000, 0.0000, 0.0000) 28 O 1.948807 4.632441 24.694956 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196692 6.223917 20.181696 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012364 6.237484 23.432030 ( 0.0000, 0.0000, 0.0000) 38 O 3.197860 6.233658 22.543316 ( 0.0000, 0.0000, 0.0000) 39 O 1.226531 7.783703 21.431969 ( 0.0000, 0.0000, 0.0000) 40 O 5.166715 7.783393 21.426405 ( 0.0000, 0.0000, 0.0000) 41 O -0.001749 6.207251 25.965158 ( 0.0000, 0.0000, 0.0000) 42 O 4.436833 7.820685 24.757144 ( 0.0000, 0.0000, 0.0000) 43 O 1.947746 7.818187 24.753306 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001586 0.021897 21.425409 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196197 1.550812 21.468365 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191201 -0.006423 24.936843 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006275 1.551224 24.678651 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002043 3.097269 21.425821 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197189 4.656692 21.461482 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192200 3.133126 24.912791 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001412 6.226187 21.449469 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196898 7.804869 21.464960 ( 0.0000, 0.0000, 0.0000) 68 O 3.185138 6.164778 26.799779 ( 0.0000, 0.0000, 0.0000) 69 O 3.170205 3.028645 26.588225 ( 0.0000, 0.0000, 0.0000) 70 O 3.178754 0.128078 26.609763 ( 0.0000, 0.0000, 0.0000) 71 O 1.968401 1.566903 24.653770 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194016 6.212427 25.160619 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001292 4.685973 24.923675 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003228 7.669437 24.837981 ( 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 19:37:30 -3.33 +inf -542.659087 3 1 iter: 2 19:38:31 -3.88 -3.34 -542.795386 2 1 iter: 3 19:39:31 -4.16 -2.43 -542.659064 3 1 iter: 4 19:40:32 -4.82 -3.50 -542.650607 3 1 iter: 5 19:41:32 -5.33 -3.84 -542.650716 2 1 iter: 6 19:42:32 -5.36 -3.85 -542.654138 2 1 iter: 7 19:43:33 -5.72 -3.83 -542.653709 2 1 iter: 8 19:44:33 -6.14 -3.98 -542.651998 2 1 iter: 9 19:45:33 -6.20 -4.15 -542.651900 2 1 iter: 10 19:46:34 -6.33 -4.27 -542.652398 2 1 iter: 11 19:47:34 -6.47 -4.37 -542.651304 2 1 iter: 12 19:48:34 -6.63 -4.24 -542.653520 2 1 iter: 13 19:49:34 -6.73 -4.09 -542.651564 2 1 iter: 14 19:50:34 -7.19 -4.33 -542.652230 2 1 iter: 15 19:51:35 -7.54 -4.83 -542.652007 2 1 Converged after 15 iterations. Dipole moment: (-57.009654, -67.176907, -0.557923) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.376573 Potential: -594.323874 External: +0.000000 XC: -399.440157 Entropy (-ST): -1.684747 Local: +25.577824 -------------------------- Free energy: -543.494381 Extrapolated: -542.652007 Dipole-layer corrected work functions: 5.687140, 7.379831 eV Fermi level: -6.53349 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63359 0.48751 0 338 -6.55447 0.36819 0 339 -6.49200 0.26517 0 340 -6.46462 0.22289 1 337 -6.59319 0.42999 1 338 -6.56366 0.38325 1 339 -6.52266 0.31530 1 340 -6.48538 0.25467 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00020 0.00581 -0.33479 1 O 0.00016 0.00012 0.48895 2 O -0.46018 -0.00090 -0.66601 3 O 0.45997 -0.00082 -0.66596 4 O -0.00192 -0.00047 0.00251 5 O 0.00410 0.00229 0.28643 6 O 0.02211 0.01334 -0.07183 7 O -0.02206 0.01345 -0.07235 8 O -0.00236 0.02380 -0.01783 9 O 0.00233 -0.01001 0.02509 10 O -0.00264 0.01281 0.00961 11 O -0.00219 0.01454 0.01031 12 O -0.00684 -0.02337 0.03865 13 O 0.00754 -0.00405 -0.00630 14 O 0.00016 0.01184 -0.34566 15 O 0.00054 0.00133 0.48903 16 O -0.45585 -0.00588 -0.65733 17 O 0.45599 -0.00602 -0.65738 18 O -0.00066 -0.01663 0.02033 19 O 0.00357 0.00766 0.31533 20 O -0.04326 -0.00174 -0.03720 21 O 0.04283 -0.00137 -0.03857 22 O 0.01001 0.04965 -0.01788 23 O -0.00167 0.00245 -0.00034 24 O -0.01642 -0.00825 -0.01007 25 O 0.00782 -0.00737 -0.01044 26 O 0.00008 0.02308 0.00170 27 O -0.02031 -0.00049 0.00874 28 O 0.01546 -0.00776 -0.00599 29 O 0.00018 -0.01462 -0.38843 30 O 0.00041 -0.00243 0.54339 31 O -0.45700 0.00785 -0.65918 32 O 0.45716 0.00796 -0.65920 33 O -0.00109 0.00027 0.00237 34 O 0.00600 0.01294 0.53603 35 O -0.02956 0.00218 -0.04723 36 O 0.02866 0.00195 -0.04777 37 O 0.00495 0.00199 -0.00756 38 O 0.00105 -0.01219 0.01049 39 O -0.00685 -0.00848 -0.01864 40 O -0.00425 -0.00462 -0.01784 41 O -0.00720 -0.04091 -0.01531 42 O -0.01012 0.02356 -0.00126 43 O 0.01140 0.00400 -0.02572 44 O 0.00015 0.00941 1.44347 45 O 0.00028 -0.01075 1.43184 46 O 0.00010 -0.00019 1.39904 47 Ru 0.00015 -0.00046 1.63754 48 Ru -0.00014 0.00873 -2.40401 49 Ru 0.00016 0.04001 0.26428 50 Ru -0.00091 -0.00716 -0.39789 51 Ru -0.00159 0.01046 0.03057 52 Ru -0.00133 -0.01451 0.02495 53 Ru -0.00241 0.00524 0.01424 54 Ru 0.00433 0.02570 0.01341 55 Ru 0.00011 0.00276 1.64349 56 Ru -0.00054 0.05697 -2.37103 57 Ru -0.00168 -0.04982 0.35329 58 Ru -0.00120 0.10065 -0.29058 59 Ru -0.00186 0.00582 -0.00915 60 Ru -0.00522 -0.00300 -0.01595 61 Ru -0.00891 -0.02481 -0.00339 62 Ru 0.00016 -0.00087 1.65980 63 Ru -0.00052 -0.06702 -2.38239 64 Ru -0.00127 0.03262 0.35942 65 Ru -0.00155 -0.08429 -0.28924 66 Ru -0.00302 0.00193 0.05835 67 Ru -0.00143 -0.00069 -0.00073 68 O -0.00938 0.01584 -0.01537 69 O 0.00423 0.02416 -0.01278 70 O 0.00568 -0.01441 0.01806 71 O -0.00428 -0.01229 0.01583 72 Ti 0.00068 -0.00523 0.01775 73 Ti -0.00325 -0.02673 0.02403 74 Ti 0.00197 0.03876 0.10434 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.196689 -0.002804 20.157226 ( 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 -0.007664 0.066546 23.328140 ( 0.0000, 0.0000, 0.0000) 9 O 3.196704 0.005449 22.757894 ( 0.0000, 0.0000, 0.0000) 10 O 1.262262 1.552721 21.380701 ( 0.0000, 0.0000, 0.0000) 11 O 5.128743 1.552181 21.377143 ( 0.0000, 0.0000, 0.0000) 12 O -0.001176 0.089450 25.801119 ( 0.0000, 0.0000, 0.0000) 13 O 4.415092 1.563425 24.672237 ( 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 3.196818 3.121180 20.169043 ( 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 -0.011794 2.964992 23.320693 ( 0.0000, 0.0000, 0.0000) 23 O 3.198930 3.107009 22.731238 ( 0.0000, 0.0000, 0.0000) 24 O 1.225441 4.670293 21.439454 ( 0.0000, 0.0000, 0.0000) 25 O 5.167193 4.671075 21.436685 ( 0.0000, 0.0000, 0.0000) 26 O -0.000374 3.048963 25.856627 ( 0.0000, 0.0000, 0.0000) 27 O 4.439307 4.628393 24.712321 ( 0.0000, 0.0000, 0.0000) 28 O 1.949946 4.632698 24.693636 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196523 6.223922 20.182140 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012720 6.236985 23.432336 ( 0.0000, 0.0000, 0.0000) 38 O 3.197391 6.232501 22.545174 ( 0.0000, 0.0000, 0.0000) 39 O 1.227331 7.781824 21.432549 ( 0.0000, 0.0000, 0.0000) 40 O 5.165262 7.782378 21.426630 ( 0.0000, 0.0000, 0.0000) 41 O -0.002375 6.202594 25.966660 ( 0.0000, 0.0000, 0.0000) 42 O 4.436155 7.824792 24.756408 ( 0.0000, 0.0000, 0.0000) 43 O 1.948378 7.820585 24.752127 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001880 0.020922 21.425628 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195614 1.549291 21.470621 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191020 -0.004275 24.942048 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005852 1.549792 24.674550 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002604 3.096477 21.423901 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196649 4.656763 21.461220 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192466 3.134999 24.912641 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001996 6.225687 21.456391 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196443 7.805278 21.467055 ( 0.0000, 0.0000, 0.0000) 68 O 3.185807 6.168884 26.797640 ( 0.0000, 0.0000, 0.0000) 69 O 3.170689 3.029513 26.587700 ( 0.0000, 0.0000, 0.0000) 70 O 3.179638 0.126105 26.614775 ( 0.0000, 0.0000, 0.0000) 71 O 1.968892 1.566090 24.656113 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194238 6.215861 25.158842 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001308 4.681342 24.921237 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003502 7.672070 24.854362 ( 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 19:53:45 -2.61 +inf -542.660059 3 1 iter: 2 19:54:46 -3.42 -3.23 -542.766644 2 1 iter: 3 19:55:46 -3.90 -2.47 -542.659843 3 1 iter: 4 19:56:46 -4.38 -3.28 -542.648244 3 1 iter: 5 19:57:46 -4.62 -3.31 -542.656855 3 1 iter: 6 19:58:46 -4.89 -3.56 -542.654630 2 1 iter: 7 19:59:47 -5.09 -3.73 -542.657351 2 1 iter: 8 20:00:47 -5.25 -3.63 -542.651984 2 1 iter: 9 20:01:47 -5.39 -3.78 -542.654741 2 1 iter: 10 20:02:47 -5.73 -3.87 -542.652799 2 1 iter: 11 20:03:47 -5.86 -3.74 -542.654660 2 1 iter: 12 20:04:47 -6.00 -4.05 -542.652472 2 1 iter: 13 20:05:47 -6.30 -4.00 -542.654057 2 1 iter: 14 20:06:47 -6.71 -4.41 -542.653771 2 1 iter: 15 20:07:47 -6.84 -4.44 -542.653846 2 1 iter: 16 20:08:48 -6.87 -4.48 -542.653812 2 1 iter: 17 20:09:48 -7.05 -4.30 -542.654514 2 1 iter: 18 20:10:48 -7.41 -4.33 -542.653746 2 1 Converged after 18 iterations. Dipole moment: (-56.861838, -67.212894, -0.556429) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.120717 Potential: -594.112977 External: +0.000000 XC: -399.396686 Entropy (-ST): -1.686607 Local: +25.578503 -------------------------- Free energy: -543.497050 Extrapolated: -542.653746 Dipole-layer corrected work functions: 5.687246, 7.375402 eV Fermi level: -6.53132 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63153 0.48765 0 338 -6.55246 0.36843 0 339 -6.48875 0.26343 0 340 -6.46213 0.22240 1 337 -6.59010 0.42857 1 338 -6.56170 0.38357 1 339 -6.52044 0.31520 1 340 -6.48241 0.25339 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 0.00566 -0.33730 1 O 0.00021 0.00023 0.49127 2 O -0.46018 -0.00070 -0.66639 3 O 0.46003 -0.00061 -0.66629 4 O -0.00037 0.00300 0.00328 5 O 0.00345 0.00249 0.29197 6 O 0.02185 0.01391 -0.07175 7 O -0.02190 0.01422 -0.07279 8 O -0.00586 -0.00736 -0.03276 9 O 0.00379 -0.01092 0.01216 10 O -0.00134 0.00641 0.01178 11 O 0.00076 0.00522 0.00751 12 O -0.00308 -0.02920 0.08428 13 O 0.01028 -0.00866 0.00302 14 O 0.00012 0.00963 -0.34771 15 O 0.00042 0.00276 0.48851 16 O -0.45584 -0.00614 -0.65749 17 O 0.45599 -0.00629 -0.65754 18 O -0.00299 -0.01544 0.01977 19 O 0.00182 0.00146 0.29860 20 O -0.04375 -0.00281 -0.03756 21 O 0.04330 -0.00248 -0.03920 22 O 0.00989 0.06247 -0.03163 23 O -0.00328 -0.00174 -0.01721 24 O -0.00259 -0.00444 0.00578 25 O -0.00502 -0.00543 0.01168 26 O 0.00239 -0.00906 0.00798 27 O 0.00672 0.02092 -0.00024 28 O 0.00585 0.00968 0.00105 29 O 0.00012 -0.01377 -0.39060 30 O 0.00043 -0.00265 0.54319 31 O -0.45695 0.00777 -0.65945 32 O 0.45718 0.00786 -0.65945 33 O -0.00157 0.00208 0.00347 34 O 0.00450 0.01398 0.57519 35 O -0.02875 0.00184 -0.04893 36 O 0.02764 0.00157 -0.05010 37 O 0.00354 0.02617 0.03722 38 O 0.00455 -0.00998 -0.00709 39 O -0.02579 0.01242 -0.00356 40 O 0.01141 0.00435 -0.00202 41 O -0.00203 -0.03601 0.00646 42 O 0.02063 -0.00725 0.00765 43 O -0.01991 -0.00331 -0.00690 44 O 0.00009 0.00982 1.44313 45 O 0.00027 -0.01042 1.43036 46 O 0.00016 -0.00022 1.39866 47 Ru 0.00011 -0.00035 1.63856 48 Ru -0.00018 0.00925 -2.40465 49 Ru 0.00013 0.03805 0.27211 50 Ru -0.00020 -0.00720 -0.39878 51 Ru -0.00305 0.00391 0.02677 52 Ru 0.00117 -0.00165 0.00131 53 Ru 0.00289 0.01588 0.00030 54 Ru -0.00045 0.03599 0.02662 55 Ru 0.00006 0.00265 1.64424 56 Ru -0.00059 0.05567 -2.37021 57 Ru -0.00125 -0.05426 0.36380 58 Ru -0.00064 0.11606 -0.28383 59 Ru -0.00126 0.01587 0.00463 60 Ru -0.00489 -0.00621 -0.01109 61 Ru -0.01426 -0.04001 -0.00985 62 Ru 0.00011 -0.00098 1.66025 63 Ru -0.00064 -0.06689 -2.38302 64 Ru -0.00121 0.03394 0.36723 65 Ru -0.00101 -0.09870 -0.28108 66 Ru -0.00086 0.00740 -0.01995 67 Ru -0.00081 -0.01599 -0.02215 68 O -0.01361 0.01892 0.00624 69 O 0.00142 0.01991 0.00402 70 O -0.00571 -0.00003 0.01974 71 O -0.01863 -0.01020 0.01892 72 Ti -0.00009 -0.00664 -0.00976 73 Ti -0.00317 -0.02695 0.01055 74 Ti 0.00243 0.04198 -0.03351 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.196685 -0.002724 20.157225 ( 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 -0.007809 0.066652 23.328115 ( 0.0000, 0.0000, 0.0000) 9 O 3.196847 0.005186 22.758283 ( 0.0000, 0.0000, 0.0000) 10 O 1.262276 1.553003 21.381011 ( 0.0000, 0.0000, 0.0000) 11 O 5.128776 1.552481 21.377388 ( 0.0000, 0.0000, 0.0000) 12 O -0.001266 0.089028 25.802137 ( 0.0000, 0.0000, 0.0000) 13 O 4.415291 1.563309 24.672144 ( 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 3.196784 3.120800 20.169416 ( 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 -0.011543 2.966142 23.320452 ( 0.0000, 0.0000, 0.0000) 23 O 3.198894 3.107098 22.730971 ( 0.0000, 0.0000, 0.0000) 24 O 1.225309 4.670227 21.439367 ( 0.0000, 0.0000, 0.0000) 25 O 5.167234 4.670989 21.436665 ( 0.0000, 0.0000, 0.0000) 26 O -0.000317 3.049355 25.857186 ( 0.0000, 0.0000, 0.0000) 27 O 4.439200 4.628388 24.712463 ( 0.0000, 0.0000, 0.0000) 28 O 1.950084 4.632482 24.693685 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196510 6.223913 20.182102 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012524 6.237449 23.432358 ( 0.0000, 0.0000, 0.0000) 38 O 3.197501 6.232308 22.545076 ( 0.0000, 0.0000, 0.0000) 39 O 1.227057 7.781969 21.431973 ( 0.0000, 0.0000, 0.0000) 40 O 5.165370 7.782460 21.426163 ( 0.0000, 0.0000, 0.0000) 41 O -0.002449 6.202313 25.966393 ( 0.0000, 0.0000, 0.0000) 42 O 4.436282 7.824660 24.756568 ( 0.0000, 0.0000, 0.0000) 43 O 1.948333 7.820294 24.751718 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001908 0.021182 21.426085 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195656 1.549082 21.470881 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191047 -0.004414 24.941788 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005835 1.550472 24.675070 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002591 3.096715 21.423840 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196579 4.656713 21.460937 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192248 3.134355 24.912401 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002005 6.225805 21.456602 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196445 7.805114 21.466737 ( 0.0000, 0.0000, 0.0000) 68 O 3.185453 6.168871 26.798004 ( 0.0000, 0.0000, 0.0000) 69 O 3.170725 3.030016 26.587625 ( 0.0000, 0.0000, 0.0000) 70 O 3.179589 0.126123 26.614629 ( 0.0000, 0.0000, 0.0000) 71 O 1.968594 1.565873 24.656272 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194235 6.215237 25.158978 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001401 4.680939 24.921990 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003478 7.673107 24.853355 ( 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 20:12:59 -4.31 +inf -542.690425 3 1 iter: 2 20:13:59 -3.27 -2.97 -544.432222 3 1 iter: 3 20:15:00 -3.42 -1.92 -542.658039 3 1 iter: 4 20:16:00 -4.20 -3.50 -542.657792 3 1 iter: 5 20:17:01 -4.79 -3.75 -542.657458 2 1 iter: 6 20:18:01 -5.31 -4.01 -542.654414 2 1 iter: 7 20:19:02 -5.68 -4.21 -542.653215 2 1 iter: 8 20:20:02 -5.88 -4.15 -542.654745 2 1 iter: 9 20:21:02 -6.36 -4.36 -542.654140 2 1 iter: 10 20:22:02 -6.50 -4.56 -542.654505 2 1 iter: 11 20:23:02 -6.77 -4.62 -542.654366 2 1 iter: 12 20:24:02 -6.98 -4.61 -542.654337 2 1 iter: 13 20:25:02 -7.23 -4.94 -542.654152 2 1 iter: 14 20:26:02 -7.58 -5.06 -542.654415 2 1 Converged after 14 iterations. Dipole moment: (-56.871335, -67.192188, -0.557825) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +426.002259 Potential: -594.019136 External: +0.000000 XC: -399.373403 Entropy (-ST): -1.686044 Local: +25.578888 -------------------------- Free energy: -543.497437 Extrapolated: -542.654415 Dipole-layer corrected work functions: 5.686750, 7.379141 eV Fermi level: -6.53295 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63347 0.48806 0 338 -6.55422 0.36866 0 339 -6.49035 0.26340 0 340 -6.46386 0.22256 1 337 -6.59148 0.42820 1 338 -6.56352 0.38390 1 339 -6.52220 0.31545 1 340 -6.48401 0.25337 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00006 0.00694 -0.33768 1 O 0.00019 0.00022 0.49095 2 O -0.45991 -0.00071 -0.66605 3 O 0.45975 -0.00061 -0.66595 4 O -0.00097 0.00006 0.00437 5 O 0.00340 0.00450 0.29428 6 O 0.02170 0.01401 -0.07122 7 O -0.02187 0.01421 -0.07223 8 O -0.00567 0.02136 -0.01748 9 O 0.00160 -0.00896 0.00024 10 O -0.00291 0.00462 0.01136 11 O 0.00192 0.00463 0.00907 12 O -0.00423 -0.04074 0.06672 13 O 0.00819 -0.01063 0.00127 14 O 0.00009 0.00867 -0.34873 15 O 0.00041 0.00299 0.48849 16 O -0.45563 -0.00613 -0.65719 17 O 0.45578 -0.00628 -0.65724 18 O -0.00322 -0.00829 0.01266 19 O 0.00186 0.00169 0.30484 20 O -0.04389 -0.00291 -0.03514 21 O 0.04333 -0.00256 -0.03694 22 O 0.00751 0.06530 -0.00458 23 O -0.00356 -0.00512 -0.01009 24 O -0.00199 -0.00049 0.00484 25 O -0.00459 -0.00130 0.00974 26 O 0.00121 -0.00845 0.00819 27 O 0.00204 0.00560 -0.00101 28 O 0.00603 -0.00209 -0.00390 29 O 0.00011 -0.01392 -0.38831 30 O 0.00042 -0.00279 0.54288 31 O -0.45674 0.00779 -0.65916 32 O 0.45697 0.00788 -0.65916 33 O -0.00241 -0.00439 0.00220 34 O 0.00435 0.01242 0.55517 35 O -0.02846 0.00164 -0.04782 36 O 0.02733 0.00140 -0.04906 37 O 0.00271 0.00662 -0.00877 38 O 0.00209 -0.00875 -0.00027 39 O -0.01565 0.00899 0.00229 40 O 0.00407 0.00361 0.00046 41 O -0.00289 -0.01691 0.00219 42 O 0.00984 0.00090 0.00721 43 O -0.00932 0.00207 -0.00645 44 O 0.00010 0.00979 1.44499 45 O 0.00025 -0.01038 1.43198 46 O 0.00018 -0.00019 1.40021 47 Ru 0.00011 -0.00042 1.63879 48 Ru -0.00015 0.00939 -2.40231 49 Ru -0.00006 0.03835 0.27240 50 Ru -0.00004 -0.00918 -0.39690 51 Ru -0.00335 0.01303 0.01435 52 Ru 0.00125 -0.00794 0.00096 53 Ru 0.00348 0.00075 0.00389 54 Ru -0.00304 0.01098 0.00405 55 Ru 0.00006 0.00262 1.64456 56 Ru -0.00062 0.05553 -2.36781 57 Ru -0.00120 -0.05484 0.36660 58 Ru -0.00052 0.12055 -0.28251 59 Ru -0.00055 0.01384 -0.00400 60 Ru -0.00370 -0.00402 -0.00779 61 Ru -0.00543 -0.01590 -0.00011 62 Ru 0.00011 -0.00088 1.66022 63 Ru -0.00066 -0.06689 -2.38088 64 Ru -0.00131 0.03365 0.36597 65 Ru -0.00091 -0.10129 -0.28042 66 Ru -0.00033 -0.00179 0.00274 67 Ru -0.00275 -0.00544 -0.01240 68 O -0.01181 0.02520 -0.00506 69 O 0.00228 0.01769 -0.00462 70 O -0.00433 -0.00199 0.02005 71 O -0.01616 -0.01696 0.01891 72 Ti 0.00051 -0.00136 0.00092 73 Ti -0.00257 -0.02840 0.00270 74 Ti 0.00253 0.03708 0.02395 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.196304 -0.002456 20.157796 ( 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 -0.009322 0.071094 23.327024 ( 0.0000, 0.0000, 0.0000) 9 O 3.197632 0.002068 22.763692 ( 0.0000, 0.0000, 0.0000) 10 O 1.261588 1.555986 21.384642 ( 0.0000, 0.0000, 0.0000) 11 O 5.128743 1.555576 21.380863 ( 0.0000, 0.0000, 0.0000) 12 O -0.002969 0.080035 25.815235 ( 0.0000, 0.0000, 0.0000) 13 O 4.417897 1.561767 24.671215 ( 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 3.196268 3.116195 20.174422 ( 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 -0.008720 2.983508 23.318167 ( 0.0000, 0.0000, 0.0000) 23 O 3.198274 3.107326 22.729044 ( 0.0000, 0.0000, 0.0000) 24 O 1.222873 4.668758 21.438064 ( 0.0000, 0.0000, 0.0000) 25 O 5.167444 4.669509 21.435890 ( 0.0000, 0.0000, 0.0000) 26 O -0.000058 3.053175 25.861715 ( 0.0000, 0.0000, 0.0000) 27 O 4.436370 4.629111 24.713816 ( 0.0000, 0.0000, 0.0000) 28 O 1.952955 4.630766 24.692479 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196102 6.223676 20.182318 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.010937 6.242320 23.432623 ( 0.0000, 0.0000, 0.0000) 38 O 3.198162 6.228832 22.546096 ( 0.0000, 0.0000, 0.0000) 39 O 1.224544 7.781850 21.427375 ( 0.0000, 0.0000, 0.0000) 40 O 5.165063 7.782367 21.422151 ( 0.0000, 0.0000, 0.0000) 41 O -0.003892 6.193608 25.965738 ( 0.0000, 0.0000, 0.0000) 42 O 4.437270 7.827555 24.757656 ( 0.0000, 0.0000, 0.0000) 43 O 1.948103 7.820010 24.746474 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002660 0.022958 21.431348 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195480 1.545120 21.475751 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191311 -0.003479 24.945355 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005369 1.556117 24.675560 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003120 3.098761 21.420984 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195147 4.656121 21.457696 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190199 3.129759 24.909813 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002756 6.226261 21.466065 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195846 7.803644 21.465397 ( 0.0000, 0.0000, 0.0000) 68 O 3.182229 6.174395 26.799264 ( 0.0000, 0.0000, 0.0000) 69 O 3.171695 3.036495 26.586298 ( 0.0000, 0.0000, 0.0000) 70 O 3.179838 0.124121 26.619591 ( 0.0000, 0.0000, 0.0000) 71 O 1.965385 1.562190 24.661211 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194466 6.212900 25.157958 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002432 4.670809 24.927135 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003469 7.688242 24.860684 ( 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 20:28:13 -2.19 +inf -543.820587 3 1 iter: 2 20:29:13 -1.27 -2.03 -649.836783 36 1 iter: 3 20:30:14 -1.76 -1.12 -554.251228 29 1 iter: 4 20:31:14 -1.74 -1.62 -543.045477 3 1 iter: 5 20:32:15 -2.48 -2.37 -542.934161 4 1 iter: 6 20:33:15 -3.07 -2.42 -542.753330 3 1 iter: 7 20:34:16 -2.94 -2.71 -542.768883 3 1 iter: 8 20:35:16 -3.65 -2.49 -542.653465 3 1 iter: 9 20:36:16 -3.97 -3.21 -542.662451 3 1 iter: 10 20:37:17 -4.17 -3.16 -542.648549 3 1 iter: 11 20:38:17 -4.41 -3.37 -542.652845 2 1 iter: 12 20:39:17 -4.66 -3.40 -542.653607 3 1 iter: 13 20:40:18 -4.75 -3.45 -542.645040 3 1 iter: 14 20:41:18 -4.96 -3.59 -542.647399 2 1 iter: 15 20:42:19 -5.11 -3.75 -542.647748 2 1 iter: 16 20:43:19 -5.31 -3.87 -542.644650 2 1 iter: 17 20:44:20 -5.70 -3.61 -542.646373 2 1 iter: 18 20:45:21 -5.94 -3.96 -542.647391 2 1 iter: 19 20:46:21 -6.12 -4.05 -542.646481 2 1 iter: 20 20:47:21 -6.11 -4.05 -542.646554 2 1 iter: 21 20:48:22 -6.35 -3.96 -542.647749 2 1 iter: 22 20:49:22 -6.54 -4.27 -542.647239 2 1 iter: 23 20:50:23 -6.35 -4.25 -542.647787 2 1 iter: 24 20:51:23 -6.36 -4.41 -542.648224 2 1 iter: 25 20:52:24 -6.62 -4.53 -542.647947 2 1 iter: 26 20:53:24 -7.01 -4.64 -542.647850 2 1 iter: 27 20:54:25 -7.28 -4.76 -542.648341 2 1 iter: 28 20:55:25 -7.55 -4.43 -542.648084 2 1 Converged after 28 iterations. Dipole moment: (-56.777974, -66.892335, -0.567834) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +424.494539 Potential: -592.825401 External: +0.000000 XC: -399.067138 Entropy (-ST): -1.688930 Local: +25.594381 -------------------------- Free energy: -543.492549 Extrapolated: -542.648084 Dipole-layer corrected work functions: 5.687319, 7.410078 eV Fermi level: -6.54870 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.65009 0.48919 0 338 -6.57026 0.36913 0 339 -6.50454 0.26091 0 340 -6.48002 0.22317 1 337 -6.60480 0.42445 1 338 -6.57978 0.38472 1 339 -6.53824 0.31592 1 340 -6.49902 0.25219 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00012 0.00752 -0.34269 1 O 0.00028 -0.00051 0.49213 2 O -0.45951 -0.00039 -0.66817 3 O 0.45945 -0.00030 -0.66800 4 O 0.00064 -0.00866 -0.01202 5 O 0.00180 0.02433 0.32248 6 O 0.02047 0.01622 -0.07159 7 O -0.02104 0.01590 -0.07366 8 O -0.01140 0.03414 0.09716 9 O -0.00835 0.01505 -0.05437 10 O -0.00616 -0.02163 0.00740 11 O 0.00990 -0.01965 0.00660 12 O -0.01268 0.10460 -0.07453 13 O -0.04657 0.01696 0.01472 14 O -0.00012 0.00530 -0.35641 15 O 0.00032 0.00693 0.49034 16 O -0.45489 -0.00641 -0.65890 17 O 0.45515 -0.00647 -0.65890 18 O -0.00856 0.01863 -0.03500 19 O -0.00115 -0.00450 0.28973 20 O -0.04638 -0.00783 -0.02841 21 O 0.04548 -0.00760 -0.03107 22 O -0.01822 -0.05984 0.12935 23 O -0.00844 -0.02388 -0.00138 24 O 0.04016 0.03435 0.01155 25 O -0.03325 0.02796 0.01705 26 O 0.00004 -0.12722 0.05753 27 O 0.01282 -0.03646 -0.02057 28 O -0.02433 -0.01783 -0.01137 29 O -0.00007 -0.01077 -0.38846 30 O 0.00062 -0.00421 0.54035 31 O -0.45635 0.00778 -0.66151 32 O 0.45664 0.00774 -0.66147 33 O -0.00622 -0.01518 -0.01279 34 O 0.00098 0.00497 0.57476 35 O -0.02706 0.00102 -0.04839 36 O 0.02559 0.00121 -0.05079 37 O -0.00393 0.00137 -0.12209 38 O -0.00834 0.01571 -0.03497 39 O 0.02896 0.01925 0.05200 40 O -0.01630 0.00984 0.03782 41 O 0.01217 0.10807 -0.08241 42 O -0.03861 -0.01265 -0.00434 43 O 0.03833 0.03160 0.02528 44 O -0.00005 0.01040 1.44659 45 O 0.00006 -0.01026 1.42941 46 O 0.00046 0.00041 1.39995 47 Ru 0.00003 -0.00098 1.63788 48 Ru 0.00004 0.01180 -2.40088 49 Ru -0.00075 0.04137 0.28215 50 Ru 0.00122 -0.02534 -0.39134 51 Ru -0.00601 -0.02352 -0.12323 52 Ru -0.00134 0.00055 -0.05318 53 Ru 0.00193 -0.11166 0.05676 54 Ru -0.01726 -0.23205 -0.02285 55 Ru 0.00001 0.00211 1.64365 56 Ru -0.00094 0.05296 -2.36222 57 Ru -0.00107 -0.07608 0.39236 58 Ru 0.00099 0.14721 -0.27665 59 Ru 0.00248 0.00249 0.01350 60 Ru 0.00739 0.00141 0.05239 61 Ru 0.03781 0.12225 0.06170 62 Ru 0.00001 0.00003 1.65713 63 Ru -0.00102 -0.06739 -2.38070 64 Ru -0.00174 0.04146 0.35993 65 Ru 0.00051 -0.11405 -0.26014 66 Ru -0.00857 0.00884 -0.04029 67 Ru -0.00783 0.00670 0.02640 68 O 0.00865 0.01383 -0.07492 69 O 0.00595 -0.01580 -0.03418 70 O -0.00792 0.00276 -0.04405 71 O 0.01995 0.00983 0.01368 72 Ti -0.00017 0.02172 0.06405 73 Ti 0.00107 0.17179 -0.06670 74 Ti 0.00568 -0.18531 0.14951 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.196545 -0.002718 20.157480 ( 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 -0.008318 0.068193 23.327145 ( 0.0000, 0.0000, 0.0000) 9 O 3.196968 0.004272 22.759708 ( 0.0000, 0.0000, 0.0000) 10 O 1.261950 1.553720 21.382146 ( 0.0000, 0.0000, 0.0000) 11 O 5.128768 1.553194 21.378453 ( 0.0000, 0.0000, 0.0000) 12 O -0.001866 0.086396 25.807239 ( 0.0000, 0.0000, 0.0000) 13 O 4.415999 1.562765 24.672072 ( 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 3.196547 3.119432 20.170978 ( 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 -0.010742 2.971773 23.319715 ( 0.0000, 0.0000, 0.0000) 23 O 3.198610 3.106923 22.730283 ( 0.0000, 0.0000, 0.0000) 24 O 1.224706 4.669858 21.439196 ( 0.0000, 0.0000, 0.0000) 25 O 5.167023 4.670599 21.436748 ( 0.0000, 0.0000, 0.0000) 26 O -0.000251 3.049374 25.858312 ( 0.0000, 0.0000, 0.0000) 27 O 4.438540 4.628940 24.712653 ( 0.0000, 0.0000, 0.0000) 28 O 1.950952 4.632289 24.693161 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196319 6.223819 20.182261 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012177 6.238935 23.432781 ( 0.0000, 0.0000, 0.0000) 38 O 3.197644 6.231167 22.545302 ( 0.0000, 0.0000, 0.0000) 39 O 1.226081 7.782055 21.431274 ( 0.0000, 0.0000, 0.0000) 40 O 5.165300 7.782441 21.425501 ( 0.0000, 0.0000, 0.0000) 41 O -0.002856 6.199224 25.966361 ( 0.0000, 0.0000, 0.0000) 42 O 4.436738 7.825740 24.756888 ( 0.0000, 0.0000, 0.0000) 43 O 1.948015 7.820741 24.750369 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002227 0.021501 21.427443 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195549 1.547889 21.472089 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191174 -0.003943 24.943752 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005773 1.551352 24.675052 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002824 3.097483 21.423089 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196082 4.656432 21.460134 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191663 3.133233 24.911825 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002318 6.225958 21.459071 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196170 7.804527 21.466366 ( 0.0000, 0.0000, 0.0000) 68 O 3.184550 6.171378 26.797785 ( 0.0000, 0.0000, 0.0000) 69 O 3.171075 3.032006 26.587240 ( 0.0000, 0.0000, 0.0000) 70 O 3.179587 0.125377 26.616909 ( 0.0000, 0.0000, 0.0000) 71 O 1.967526 1.564642 24.658312 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194330 6.215349 25.158422 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001708 4.677987 24.922573 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003426 7.677085 24.857640 ( 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 20:57:36 -2.51 +inf -542.750808 3 1 iter: 2 20:58:37 -2.81 -2.81 -543.127133 3 1 iter: 3 20:59:37 -3.02 -2.24 -543.662374 4 1 iter: 4 21:00:37 -3.54 -2.13 -542.693275 3 1 iter: 5 21:01:38 -4.15 -3.01 -542.668140 3 1 iter: 6 21:02:38 -4.35 -3.28 -542.654112 3 1 iter: 7 21:03:38 -4.67 -3.43 -542.650368 3 1 iter: 8 21:04:39 -5.06 -3.38 -542.664554 3 1 iter: 9 21:05:39 -5.20 -3.37 -542.653655 3 1 iter: 10 21:06:39 -5.33 -3.63 -542.659168 2 1 iter: 11 21:07:40 -5.46 -3.52 -542.655291 2 1 iter: 12 21:08:40 -5.65 -3.88 -542.656519 2 1 iter: 13 21:09:41 -5.61 -3.81 -542.654573 2 1 iter: 14 21:10:49 -5.94 -4.09 -542.656746 2 1 iter: 15 21:11:49 -6.26 -3.93 -542.654403 2 1 iter: 16 21:12:49 -6.77 -4.25 -542.655359 2 1 iter: 17 21:13:50 -6.78 -4.12 -542.654389 2 1 iter: 18 21:14:50 -6.99 -4.25 -542.655094 2 1 iter: 19 21:15:50 -6.92 -4.27 -542.654200 2 1 iter: 20 21:16:51 -7.20 -4.41 -542.654771 2 1 iter: 21 21:17:51 -7.06 -4.51 -542.654471 2 1 iter: 22 21:18:52 -6.97 -4.62 -542.654299 2 1 iter: 23 21:19:52 -6.95 -4.63 -542.654073 2 1 iter: 24 21:20:52 -7.31 -4.40 -542.654602 2 1 iter: 25 21:21:52 -7.72 -4.97 -542.654427 2 1 Converged after 25 iterations. Dipole moment: (-56.814441, -67.116839, -0.559742) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +425.547375 Potential: -593.665663 External: +0.000000 XC: -399.276939 Entropy (-ST): -1.688063 Local: +25.584831 -------------------------- Free energy: -543.498458 Extrapolated: -542.654427 Dipole-layer corrected work functions: 5.687318, 7.385528 eV Fermi level: -6.53642 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63685 0.48793 0 338 -6.55760 0.36850 0 339 -6.49315 0.26232 0 340 -6.46737 0.22261 1 337 -6.59434 0.42725 1 338 -6.56693 0.38378 1 339 -6.52564 0.31538 1 340 -6.48711 0.25277 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00002 0.00704 -0.33974 1 O 0.00021 0.00007 0.49125 2 O -0.46029 -0.00059 -0.66652 3 O 0.46016 -0.00050 -0.66639 4 O -0.00078 -0.00136 -0.00117 5 O 0.00268 0.01071 0.29952 6 O 0.02116 0.01465 -0.07074 7 O -0.02145 0.01464 -0.07225 8 O -0.00915 0.02638 0.02774 9 O -0.00185 -0.00091 -0.01764 10 O -0.00624 -0.00290 0.00813 11 O 0.00605 -0.00041 0.00691 12 O -0.00517 -0.01008 0.02025 13 O -0.00867 -0.00307 0.00772 14 O 0.00001 0.00741 -0.35105 15 O 0.00042 0.00406 0.48880 16 O -0.45586 -0.00619 -0.65762 17 O 0.45606 -0.00632 -0.65765 18 O -0.00432 0.00162 -0.00833 19 O 0.00058 0.00061 0.30204 20 O -0.04485 -0.00452 -0.03209 21 O 0.04419 -0.00420 -0.03441 22 O 0.00356 0.04651 0.04671 23 O -0.00412 -0.01074 0.00005 24 O 0.00661 0.00906 0.00127 25 O -0.00815 0.00639 0.00544 26 O 0.00008 -0.02270 0.01052 27 O 0.00212 -0.00619 -0.00279 28 O -0.00133 -0.00649 -0.00369 29 O 0.00003 -0.01247 -0.38942 30 O 0.00049 -0.00311 0.54219 31 O -0.45706 0.00773 -0.65961 32 O 0.45731 0.00779 -0.65961 33 O -0.00374 -0.00971 -0.00261 34 O 0.00304 0.01038 0.55702 35 O -0.02808 0.00155 -0.04805 36 O 0.02686 0.00146 -0.04976 37 O 0.00182 0.00425 -0.04247 38 O -0.00090 -0.00169 -0.00770 39 O 0.00333 0.00755 0.00985 40 O -0.00744 0.00290 0.00550 41 O 0.00154 0.00989 -0.01493 42 O -0.00471 -0.00052 0.00883 43 O 0.00535 0.00810 0.00516 44 O 0.00006 0.01006 1.44299 45 O 0.00020 -0.01030 1.42889 46 O 0.00028 -0.00010 1.39772 47 Ru 0.00008 -0.00074 1.63975 48 Ru -0.00011 0.01018 -2.40436 49 Ru -0.00025 0.03902 0.27402 50 Ru 0.00040 -0.01273 -0.39664 51 Ru -0.00316 0.00623 -0.01956 52 Ru 0.00023 -0.00759 -0.01092 53 Ru 0.00067 -0.02744 0.00614 54 Ru -0.00565 -0.05128 -0.00878 55 Ru 0.00004 0.00253 1.64524 56 Ru -0.00076 0.05486 -2.36896 57 Ru -0.00130 -0.06024 0.37240 58 Ru 0.00006 0.12661 -0.28217 59 Ru 0.00089 0.00720 -0.00114 60 Ru -0.00039 0.00004 0.00363 61 Ru 0.00628 0.02398 0.00472 62 Ru 0.00008 -0.00052 1.66048 63 Ru -0.00080 -0.06725 -2.38333 64 Ru -0.00152 0.03509 0.36379 65 Ru -0.00044 -0.10498 -0.27791 66 Ru -0.00208 0.00054 0.00139 67 Ru -0.00395 0.00119 -0.00290 68 O -0.00780 0.02821 -0.01379 69 O 0.00259 0.00588 -0.00402 70 O -0.00530 -0.00056 0.00545 71 O 0.00095 -0.01215 0.02248 72 Ti -0.00040 0.00624 0.00522 73 Ti -0.00122 0.01795 -0.01643 74 Ti 0.00234 -0.02901 0.03064 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.196519 -0.002752 20.157509 ( 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 -0.008450 0.068407 23.327165 ( 0.0000, 0.0000, 0.0000) 9 O 3.196903 0.004229 22.759524 ( 0.0000, 0.0000, 0.0000) 10 O 1.261792 1.553643 21.382236 ( 0.0000, 0.0000, 0.0000) 11 O 5.128838 1.553127 21.378520 ( 0.0000, 0.0000, 0.0000) 12 O -0.001960 0.085947 25.808060 ( 0.0000, 0.0000, 0.0000) 13 O 4.415932 1.562673 24.672269 ( 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 3.196465 3.119398 20.170982 ( 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 -0.010687 2.972807 23.319976 ( 0.0000, 0.0000, 0.0000) 23 O 3.198525 3.106708 22.730243 ( 0.0000, 0.0000, 0.0000) 24 O 1.224758 4.669891 21.439295 ( 0.0000, 0.0000, 0.0000) 25 O 5.166846 4.670601 21.436928 ( 0.0000, 0.0000, 0.0000) 26 O -0.000260 3.048792 25.858145 ( 0.0000, 0.0000, 0.0000) 27 O 4.438540 4.629175 24.712539 ( 0.0000, 0.0000, 0.0000) 28 O 1.951072 4.632475 24.693036 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196248 6.223744 20.182309 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012210 6.239178 23.432802 ( 0.0000, 0.0000, 0.0000) 38 O 3.197619 6.231056 22.545240 ( 0.0000, 0.0000, 0.0000) 39 O 1.225950 7.782158 21.431681 ( 0.0000, 0.0000, 0.0000) 40 O 5.165237 7.782448 21.425820 ( 0.0000, 0.0000, 0.0000) 41 O -0.002838 6.198638 25.966430 ( 0.0000, 0.0000, 0.0000) 42 O 4.436809 7.825927 24.757014 ( 0.0000, 0.0000, 0.0000) 43 O 1.947914 7.821077 24.750536 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002312 0.021436 21.427409 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195511 1.547799 21.471950 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191189 -0.003940 24.944296 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005837 1.550717 24.674909 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.002868 3.097605 21.423063 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196016 4.656378 21.460173 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191663 3.133470 24.911827 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002395 6.225980 21.459150 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196082 7.804425 21.466309 ( 0.0000, 0.0000, 0.0000) 68 O 3.184470 6.172217 26.797424 ( 0.0000, 0.0000, 0.0000) 69 O 3.171136 3.032131 26.587288 ( 0.0000, 0.0000, 0.0000) 70 O 3.179502 0.125253 26.617536 ( 0.0000, 0.0000, 0.0000) 71 O 1.967462 1.564437 24.658908 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194340 6.215855 25.158128 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001732 4.678031 24.922065 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003385 7.676810 24.858734 ( 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 21:24:03 -4.44 +inf -542.714322 3 1 iter: 2 21:25:04 -3.01 -2.84 -546.322961 3 1 iter: 3 21:26:04 -3.24 -1.77 -542.662708 3 1 iter: 4 21:27:05 -3.90 -3.05 -542.659762 3 1 iter: 5 21:28:05 -4.52 -3.56 -542.659462 3 1 iter: 6 21:29:06 -5.06 -3.90 -542.656190 3 1 iter: 7 21:30:06 -5.50 -4.13 -542.654510 2 1 iter: 8 21:31:06 -5.77 -4.12 -542.653856 2 1 iter: 9 21:32:06 -6.00 -4.27 -542.654698 2 1 iter: 10 21:33:07 -6.39 -4.68 -542.654641 2 1 iter: 11 21:34:07 -6.71 -4.73 -542.654573 2 1 iter: 12 21:35:07 -6.91 -4.71 -542.654719 2 1 iter: 13 21:36:08 -7.19 -4.92 -542.654537 2 1 iter: 14 21:37:08 -7.44 -5.02 -542.654539 2 1 Converged after 14 iterations. Dipole moment: (-56.792991, -67.098596, -0.559775) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +425.478954 Potential: -593.610512 External: +0.000000 XC: -399.265192 Entropy (-ST): -1.688266 Local: +25.586344 -------------------------- Free energy: -543.498672 Extrapolated: -542.654539 Dipole-layer corrected work functions: 5.687143, 7.385452 eV Fermi level: -6.53630 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63683 0.48807 0 338 -6.55753 0.36858 0 339 -6.49286 0.26205 0 340 -6.46716 0.22249 1 337 -6.59403 0.42697 1 338 -6.56684 0.38385 1 339 -6.52558 0.31549 1 340 -6.48689 0.25262 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00001 0.00691 -0.33928 1 O 0.00021 0.00020 0.49096 2 O -0.46053 -0.00061 -0.66638 3 O 0.46042 -0.00050 -0.66624 4 O -0.00050 -0.00219 -0.00424 5 O 0.00258 0.00947 0.30204 6 O 0.02101 0.01452 -0.07112 7 O -0.02133 0.01443 -0.07277 8 O -0.00992 0.03248 0.02856 9 O -0.00131 -0.00234 -0.01808 10 O -0.00525 0.00045 0.00643 11 O 0.00470 0.00273 0.00549 12 O -0.00680 -0.00185 0.01049 13 O -0.00770 -0.00672 0.00330 14 O -0.00001 0.00725 -0.35088 15 O 0.00047 0.00405 0.48871 16 O -0.45614 -0.00624 -0.65748 17 O 0.45634 -0.00636 -0.65750 18 O -0.00417 -0.00029 -0.00850 19 O 0.00042 0.00132 0.30085 20 O -0.04488 -0.00433 -0.03288 21 O 0.04416 -0.00401 -0.03540 22 O 0.00346 0.03707 0.04676 23 O -0.00489 -0.00867 -0.00125 24 O 0.00559 0.00939 0.00244 25 O -0.00660 0.00666 0.00515 26 O -0.00005 -0.02028 0.00220 27 O -0.00030 -0.01049 -0.00071 28 O -0.00077 -0.00844 -0.00198 29 O 0.00002 -0.01210 -0.38840 30 O 0.00054 -0.00316 0.54218 31 O -0.45733 0.00778 -0.65959 32 O 0.45759 0.00783 -0.65957 33 O -0.00362 -0.00794 -0.00467 34 O 0.00300 0.01105 0.56389 35 O -0.02831 0.00140 -0.04759 36 O 0.02703 0.00138 -0.04935 37 O 0.00207 0.00226 -0.03596 38 O -0.00170 -0.00041 -0.00638 39 O 0.00383 0.00645 0.00950 40 O -0.00635 0.00334 0.00679 41 O 0.00236 0.01279 -0.00570 42 O -0.00313 -0.00041 0.00619 43 O 0.00472 0.00907 0.00346 44 O 0.00006 0.01007 1.44427 45 O 0.00020 -0.01035 1.43016 46 O 0.00029 0.00000 1.39902 47 Ru 0.00008 -0.00061 1.64002 48 Ru -0.00013 0.01000 -2.40343 49 Ru -0.00023 0.03891 0.27432 50 Ru 0.00048 -0.01292 -0.39660 51 Ru -0.00334 0.00470 -0.01528 52 Ru -0.00025 -0.00500 -0.00443 53 Ru 0.00110 -0.02269 0.00663 54 Ru -0.00499 -0.04340 0.00071 55 Ru 0.00003 0.00238 1.64564 56 Ru -0.00080 0.05479 -2.36779 57 Ru -0.00145 -0.06066 0.37278 58 Ru 0.00017 0.12711 -0.28170 59 Ru 0.00128 0.00541 0.00306 60 Ru -0.00091 -0.00406 0.00438 61 Ru 0.00499 0.02159 0.00599 62 Ru 0.00007 -0.00054 1.66075 63 Ru -0.00083 -0.06704 -2.38246 64 Ru -0.00164 0.03525 0.36423 65 Ru -0.00033 -0.10585 -0.27672 66 Ru -0.00206 0.00115 0.00569 67 Ru -0.00411 0.00210 0.00129 68 O -0.00367 0.02698 -0.01283 69 O 0.00258 0.00845 -0.00652 70 O -0.00361 -0.00107 0.00149 71 O 0.00252 -0.01572 0.01769 72 Ti -0.00051 0.00123 0.00394 73 Ti -0.00041 -0.00037 -0.01704 74 Ti 0.00035 -0.01449 0.01899 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O Ti OTi O O O O Ru Ru 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 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 3.196386 -0.002950 20.157386 ( 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 -0.009447 0.070796 23.328144 ( 0.0000, 0.0000, 0.0000) 9 O 3.196681 0.003768 22.758757 ( 0.0000, 0.0000, 0.0000) 10 O 1.261117 1.553731 21.382926 ( 0.0000, 0.0000, 0.0000) 11 O 5.129098 1.553328 21.379053 ( 0.0000, 0.0000, 0.0000) 12 O -0.002724 0.084496 25.812797 ( 0.0000, 0.0000, 0.0000) 13 O 4.415504 1.561930 24.672974 ( 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 3.195977 3.118805 20.171069 ( 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 -0.010142 2.978314 23.322350 ( 0.0000, 0.0000, 0.0000) 23 O 3.197949 3.105704 22.729855 ( 0.0000, 0.0000, 0.0000) 24 O 1.224966 4.670282 21.439651 ( 0.0000, 0.0000, 0.0000) 25 O 5.165991 4.670771 21.437707 ( 0.0000, 0.0000, 0.0000) 26 O -0.000260 3.046245 25.857507 ( 0.0000, 0.0000, 0.0000) 27 O 4.438417 4.629744 24.712325 ( 0.0000, 0.0000, 0.0000) 28 O 1.951565 4.632812 24.692601 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195831 6.223285 20.182272 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.012136 6.240377 23.432680 ( 0.0000, 0.0000, 0.0000) 38 O 3.197497 6.230401 22.544768 ( 0.0000, 0.0000, 0.0000) 39 O 1.225384 7.782729 21.433087 ( 0.0000, 0.0000, 0.0000) 40 O 5.164826 7.782583 21.426922 ( 0.0000, 0.0000, 0.0000) 41 O -0.002772 6.196304 25.966916 ( 0.0000, 0.0000, 0.0000) 42 O 4.437371 7.826858 24.757695 ( 0.0000, 0.0000, 0.0000) 43 O 1.947420 7.822748 24.750807 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.002805 0.021281 21.427135 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195318 1.547141 21.471801 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191285 -0.004190 24.946769 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006165 1.547319 24.674920 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.003023 3.098314 21.423101 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195614 4.655853 21.460254 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191599 3.134483 24.911827 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002831 6.226369 21.459993 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195580 7.803944 21.466103 ( 0.0000, 0.0000, 0.0000) 68 O 3.183990 6.176630 26.795768 ( 0.0000, 0.0000, 0.0000) 69 O 3.171513 3.033445 26.587162 ( 0.0000, 0.0000, 0.0000) 70 O 3.179124 0.124616 26.620184 ( 0.0000, 0.0000, 0.0000) 71 O 1.967238 1.562845 24.662005 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194369 6.217484 25.156962 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001882 4.676855 24.919361 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003293 7.676319 24.863622 ( 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 21:39:19 -3.25 +inf -542.650797 2 1 iter: 2 21:40:19 -3.83 -3.43 -542.802206 3 1 iter: 3 21:41:20 -4.15 -2.61 -542.656902 3 1 iter: 4 21:42:20 -4.65 -2.98 -542.650051 3 1 iter: 5 21:43:21 -5.12 -3.55 -542.653648 3 1 iter: 6 21:44:21 -5.28 -3.83 -542.652337 2 1 iter: 7 21:45:21 -5.57 -3.81 -542.654318 2 1 iter: 8 21:46:22 -5.91 -4.10 -542.653478 2 1 iter: 9 21:47:22 -5.79 -4.09 -542.655285 2 1 iter: 10 21:48:23 -6.15 -4.15 -542.654669 2 1 iter: 11 21:49:23 -6.46 -4.31 -542.654017 2 1 iter: 12 21:50:24 -6.74 -4.31 -542.653593 2 1 iter: 13 21:51:24 -6.98 -4.44 -542.654851 2 1 iter: 14 21:52:25 -7.39 -4.38 -542.654338 2 1 iter: 15 21:53:25 -7.55 -4.72 -542.654171 2 1 Converged after 15 iterations. Dipole moment: (-56.671611, -67.078229, -0.559468) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +425.216372 Potential: -593.401878 External: +0.000000 XC: -399.214841 Entropy (-ST): -1.690389 Local: +25.591370 -------------------------- Free energy: -543.499366 Extrapolated: -542.654171 Dipole-layer corrected work functions: 5.687161, 7.384539 eV Fermi level: -6.53585 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.63639 0.48809 0 338 -6.55700 0.36845 0 339 -6.49175 0.26101 0 340 -6.46636 0.22196 1 337 -6.59287 0.42587 1 338 -6.56626 0.38363 1 339 -6.52525 0.31569 1 340 -6.48622 0.25228 Gap: 0.032 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00004 0.00675 -0.34005 1 O 0.00020 0.00052 0.49057 2 O -0.46035 -0.00053 -0.66644 3 O 0.46029 -0.00042 -0.66627 4 O 0.00024 -0.00369 -0.00439 5 O 0.00170 0.01136 0.30297 6 O 0.02079 0.01439 -0.07095 7 O -0.02126 0.01394 -0.07346 8 O -0.00847 0.01663 -0.00687 9 O 0.00056 -0.00130 -0.00061 10 O -0.00435 0.00796 0.00313 11 O 0.00329 0.01345 0.00373 12 O -0.01156 -0.00350 -0.00130 13 O -0.00139 -0.00244 -0.00252 14 O -0.00011 0.00621 -0.35098 15 O 0.00070 0.00411 0.48861 16 O -0.45587 -0.00636 -0.65751 17 O 0.45615 -0.00644 -0.65748 18 O -0.00170 0.00293 -0.01082 19 O -0.00067 0.00427 0.30114 20 O -0.04505 -0.00489 -0.03240 21 O 0.04410 -0.00466 -0.03638 22 O -0.00089 -0.01342 0.03985 23 O -0.00250 -0.00166 0.01282 24 O -0.00799 0.00823 -0.00458 25 O 0.01002 0.00498 -0.00716 26 O -0.00177 0.01231 -0.01888 27 O -0.00647 -0.00537 0.00411 28 O -0.00190 0.00047 0.00318 29 O -0.00003 -0.00993 -0.38871 30 O 0.00075 -0.00323 0.54238 31 O -0.45698 0.00778 -0.65966 32 O 0.45723 0.00779 -0.65963 33 O -0.00216 -0.00684 -0.00728 34 O 0.00142 0.01265 0.57219 35 O -0.02841 0.00110 -0.04708 36 O 0.02710 0.00142 -0.04946 37 O 0.00333 0.00285 -0.01600 38 O -0.00274 0.00578 0.00448 39 O 0.01307 -0.00429 -0.00652 40 O -0.01115 0.00037 -0.00063 41 O 0.00535 0.01192 -0.00762 42 O -0.00239 -0.00488 0.00171 43 O 0.00276 -0.00415 -0.00303 44 O 0.00007 0.01044 1.44366 45 O 0.00017 -0.01037 1.42942 46 O 0.00040 0.00002 1.39843 47 Ru 0.00006 -0.00069 1.64011 48 Ru -0.00020 0.00989 -2.40317 49 Ru -0.00010 0.03850 0.27232 50 Ru 0.00076 -0.01069 -0.39574 51 Ru -0.00170 0.00658 0.01193 52 Ru -0.00214 -0.00144 -0.00202 53 Ru -0.00084 0.00838 0.01436 54 Ru -0.00172 -0.00020 0.02520 55 Ru 0.00000 0.00209 1.64534 56 Ru -0.00105 0.05459 -2.36745 57 Ru -0.00200 -0.06137 0.37278 58 Ru 0.00069 0.12585 -0.27997 59 Ru 0.00070 -0.00643 0.02461 60 Ru -0.00014 -0.00488 -0.00449 61 Ru 0.00191 -0.00324 -0.00458 62 Ru 0.00004 -0.00034 1.66044 63 Ru -0.00096 -0.06688 -2.38244 64 Ru -0.00204 0.03377 0.36375 65 Ru -0.00001 -0.10990 -0.27754 66 Ru -0.00092 -0.00168 0.00030 67 Ru -0.00396 0.00562 0.00269 68 O 0.01466 0.00874 0.01550 69 O 0.00396 0.00638 0.00027 70 O 0.00427 -0.00526 -0.01420 71 O 0.00841 -0.01254 0.00347 72 Ti -0.00231 0.00072 -0.01656 73 Ti 0.00346 -0.03767 -0.00755 74 Ti -0.00283 0.00111 -0.02425 Writing to Ti-ABC-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.778 2.777 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 334.804 334.804 1.1% | Hamiltonian: 13.686 0.003 0.0% | Atomic: 1.771 0.021 0.0% | XC Correction: 1.750 1.750 0.0% | Calculate atomic Hamiltonians: 0.205 0.205 0.0% | Communicate: 5.669 5.669 0.0% | Hartree integrate/restrict: 0.130 0.130 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.645 1.333 0.0% | Communicate bwd 0: 0.418 0.418 0.0% | Communicate bwd 1: 0.474 0.474 0.0% | Communicate fwd 0: 0.399 0.399 0.0% | Communicate fwd 1: 0.497 0.497 0.0% | fft: 0.243 0.243 0.0% | fft2: 0.283 0.283 0.0% | XC 3D grid: 2.248 2.248 0.0% | vbar: 0.013 0.013 0.0% | LCAO initialization: 51.330 4.497 0.0% | LCAO eigensolver: 23.300 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.886 6.886 0.0% | Orbital Layouts: 16.319 16.319 0.1% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.076 0.076 0.0% | LCAO to grid: 19.714 19.714 0.1% | Set positions (LCAO WFS): 3.819 3.068 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.389 0.389 0.0% | mktci: 0.355 0.355 0.0% | Redistribute: 0.033 0.033 0.0% | SCF-cycle: 28958.831 16.088 0.1% | Davidson: 28466.788 5008.594 16.5% |------| Apply hamiltonian: 757.280 757.280 2.5% || Subspace diag: 4157.891 0.298 0.0% | calc_h_matrix: 1644.439 1104.206 3.6% || Apply hamiltonian: 540.234 540.234 1.8% || diagonalize: 319.832 319.832 1.1% | rotate_psi: 2193.321 2193.321 7.2% |--| calc. matrices: 11802.542 8489.843 27.9% |----------| Apply hamiltonian: 3312.698 3312.698 10.9% |---| diagonalize: 2459.369 2459.369 8.1% |--| rotate_psi: 4281.113 4281.113 14.1% |-----| Density: 59.183 0.016 0.0% | Atomic density matrices: 7.489 7.489 0.0% | Mix: 2.496 2.496 0.0% | Multipole moments: 0.664 0.664 0.0% | Pseudo density: 48.519 48.507 0.2% | Symmetrize density: 0.011 0.011 0.0% | Hamiltonian: 285.360 0.068 0.0% | Atomic: 36.770 0.489 0.0% | XC Correction: 36.281 36.281 0.1% | Calculate atomic Hamiltonians: 4.304 4.304 0.0% | Communicate: 118.741 118.741 0.4% | Hartree integrate/restrict: 2.670 2.670 0.0% | Poisson: 76.189 27.858 0.1% | Communicate bwd 0: 8.687 8.687 0.0% | Communicate bwd 1: 9.888 9.888 0.0% | Communicate fwd 0: 8.351 8.351 0.0% | Communicate fwd 1: 10.369 10.369 0.0% | fft: 5.165 5.165 0.0% | fft2: 5.871 5.871 0.0% | XC 3D grid: 46.353 46.353 0.2% | vbar: 0.266 0.266 0.0% | Orthonormalize: 131.411 0.030 0.0% | calc_s_matrix: 23.463 23.463 0.1% | inverse-cholesky: 58.111 58.111 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 49.802 49.802 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1052.787 1052.787 3.5% || ------------------------------------------------------------------- Total: 30414.249 100.0% Memory usage: 507.22 MiB Date: Sun Jan 30 21:53:43 2022