___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node249.cluster Date: Wed Dec 8 15:02:32 2021 Arch: x86_64 Pid: 43024 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: -2856087.955199 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: 81.86 MiB Calculator: 222.71 MiB Density: 6.10 MiB Arrays: 1.56 MiB Localized functions: 3.95 MiB Mixer: 0.59 MiB Hamiltonian: 1.28 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 215.33 MiB Arrays psit_nG: 141.68 MiB Eigensolver: 72.61 MiB Projections: 0.49 MiB Projectors: 0.55 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 1320 Number of bands in calculation: 403 Bands to converge: occupied states only Number of valence electrons: 664 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 403 bands from LCAO basis set O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198815 -0.002206 20.156843 ( 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 -0.003499 -0.010307 23.386435 ( 0.0000, 0.0000, 0.0000) 9 O 3.206445 -0.029567 22.714726 ( 0.0000, 0.0000, 0.0000) 10 O 1.251055 1.542019 21.422638 ( 0.0000, 0.0000, 0.0000) 11 O 5.148888 1.541166 21.420623 ( 0.0000, 0.0000, 0.0000) 12 O -0.002932 -0.035215 25.770349 ( 0.0000, 0.0000, 0.0000) 13 O 4.417575 1.486342 24.620080 ( 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 3.200777 3.107801 20.166948 ( 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 -0.009165 3.056342 23.389502 ( 0.0000, 0.0000, 0.0000) 23 O 3.202080 3.106409 22.684363 ( 0.0000, 0.0000, 0.0000) 24 O 1.234857 4.648981 21.425971 ( 0.0000, 0.0000, 0.0000) 25 O 5.162233 4.650678 21.423412 ( 0.0000, 0.0000, 0.0000) 26 O -0.002109 3.116814 25.787862 ( 0.0000, 0.0000, 0.0000) 27 O 4.460487 4.749205 24.614998 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198253 6.211045 20.160553 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006646 6.260391 23.367526 ( 0.0000, 0.0000, 0.0000) 37 O 3.199833 6.230339 22.543829 ( 0.0000, 0.0000, 0.0000) 38 O 1.239474 7.777551 21.407420 ( 0.0000, 0.0000, 0.0000) 39 O 5.159835 7.777387 21.405137 ( 0.0000, 0.0000, 0.0000) 40 O 0.012473 6.201049 26.023822 ( 0.0000, 0.0000, 0.0000) 41 O 4.410259 7.725022 24.721586 ( 0.0000, 0.0000, 0.0000) 42 O 1.975577 7.724673 24.695721 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002434 -0.002878 21.438098 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201082 1.539623 21.464553 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189298 -0.013992 24.923703 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005755 1.543634 24.702965 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000640 3.094055 21.442804 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199074 4.636669 21.441536 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.003587 4.745078 24.769240 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001305 6.215405 21.417359 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200494 7.803918 21.442317 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.004212 7.677728 24.757181 ( 0.0000, 0.0000, 0.0000) 68 O 3.173751 0.066737 26.605842 ( 0.0000, 0.0000, 0.0000) 69 O 1.965721 1.487341 24.604533 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194255 6.214166 24.521587 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.191790 3.143884 24.653607 ( 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 15:04:32 +0.43 +inf -646.196553 3 1 iter: 2 15:05:29 +1.92 -1.03 -2102.203959 38 1 iter: 3 15:06:27 +0.20 -0.59 -576.693779 38 1 iter: 4 15:07:24 +1.06 -1.10 -606.309193 36 1 iter: 5 15:08:21 +1.14 -1.09 -629.202109 35 1 iter: 6 15:09:18 +0.69 -1.16 -599.513890 39 1 iter: 7 15:10:16 -0.10 -1.22 -534.417901 35 1 iter: 8 15:11:13 -0.81 -1.35 -550.380255 3 1 iter: 9 15:12:10 -0.48 -1.29 -531.330367 4 1 iter: 10 15:13:08 -0.77 -1.38 -522.708367 4 1 iter: 11 15:14:05 -1.06 -1.47 -522.051084 3 1 iter: 12 15:15:02 -1.34 -1.51 -526.845816 3 1 iter: 13 15:15:59 -1.51 -1.47 -520.666202 4 1 iter: 14 15:16:57 -1.58 -1.54 -532.330928 36 1 iter: 15 15:17:54 -1.84 -1.41 -518.960085 4 1 iter: 16 15:18:51 -1.98 -1.62 -526.431618 33 1 iter: 17 15:19:48 -1.90 -1.50 -520.986279 37 1 iter: 18 15:20:46 -2.03 -1.66 -519.368019 37 1 iter: 19 15:21:43 -2.22 -1.79 -519.025031 3 1 iter: 20 15:22:40 -2.21 -1.88 -519.944940 4 1 iter: 21 15:23:37 -2.34 -1.91 -517.924464 3 1 iter: 22 15:24:35 -2.66 -2.20 -517.899975 4 1 iter: 23 15:25:31 -3.10 -2.24 -517.737031 3 1 iter: 24 15:26:29 -3.13 -2.39 -517.743369 3 1 iter: 25 15:27:26 -3.45 -2.46 -517.695527 2 1 iter: 26 15:28:23 -3.44 -2.51 -517.895715 3 1 iter: 27 15:29:20 -3.60 -2.35 -517.701122 3 1 iter: 28 15:30:17 -3.39 -2.55 -517.650566 3 1 iter: 29 15:31:15 -3.41 -2.75 -517.628871 3 1 iter: 30 15:32:12 -3.69 -2.84 -517.659372 3 1 iter: 31 15:33:10 -3.92 -2.83 -517.624225 3 1 iter: 32 15:34:07 -4.32 -3.12 -517.628492 3 1 iter: 33 15:35:04 -4.62 -3.14 -517.627515 3 1 iter: 34 15:36:01 -4.92 -3.20 -517.621895 3 1 iter: 35 15:36:58 -4.85 -3.26 -517.621066 3 1 iter: 36 15:37:56 -5.06 -3.16 -517.628361 2 1 iter: 37 15:38:53 -5.27 -3.21 -517.620460 3 1 iter: 38 15:39:51 -5.06 -3.42 -517.620336 2 1 iter: 39 15:40:48 -5.00 -3.49 -517.621901 2 1 iter: 40 15:41:46 -5.53 -3.54 -517.619617 3 1 iter: 41 15:42:43 -5.71 -3.57 -517.620374 2 1 iter: 42 15:43:41 -4.93 -3.59 -517.662268 3 1 iter: 43 15:44:38 -4.83 -2.87 -517.621453 3 1 iter: 44 15:45:35 -5.65 -4.02 -517.621690 2 1 iter: 45 15:46:33 -6.04 -4.06 -517.621440 2 1 iter: 46 15:47:30 -6.14 -4.14 -517.621098 2 1 iter: 47 15:48:27 -6.53 -4.08 -517.621719 2 1 iter: 48 15:49:24 -6.73 -4.34 -517.620811 2 1 iter: 49 15:50:22 -7.00 -4.12 -517.621842 2 1 iter: 50 15:51:19 -7.32 -4.33 -517.621685 2 1 iter: 51 15:52:16 -7.20 -4.51 -517.621484 2 1 iter: 52 15:53:14 -7.34 -4.68 -517.621414 2 1 iter: 53 15:54:11 -7.80 -4.70 -517.621572 2 1 Converged after 53 iterations. Dipole moment: (-59.154997, -45.820934, 0.006956) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +400.912004 Potential: -558.851025 External: +0.000000 XC: -381.598395 Entropy (-ST): -1.782527 Local: +22.807107 -------------------------- Free energy: -518.512835 Extrapolated: -517.621572 Dipole-layer corrected work functions: 5.683780, 5.662677 eV Fermi level: -5.67323 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.74240 0.44423 0 331 -5.71235 0.39771 0 332 -5.67578 0.33758 0 333 -5.60826 0.22870 1 330 -5.75887 0.46794 1 331 -5.68477 0.35255 1 332 -5.66175 0.31422 1 333 -5.61601 0.24049 No gap Forces in eV/Ang: 0 O -0.00021 -0.01547 -0.31175 1 O 0.00037 -0.01576 0.55169 2 O -0.45069 0.00228 -0.66232 3 O 0.45350 0.00331 -0.66311 4 O 0.02367 0.28053 0.20740 5 O 0.00736 0.03295 0.40921 6 O -0.00537 0.01394 -0.06283 7 O 0.00524 0.01166 -0.05624 8 O -0.04006 -0.02154 0.16951 9 O -0.01016 0.12548 0.42824 10 O -0.00441 0.04187 0.04636 11 O -0.03307 0.04889 0.05063 12 O -0.00737 -0.11708 0.16992 13 O -0.52564 1.87646 0.65558 14 O -0.00062 0.00087 -0.32678 15 O -0.00132 0.00600 0.52775 16 O -0.45176 -0.00110 -0.66441 17 O 0.44816 -0.00188 -0.66388 18 O -0.01378 -0.21612 0.20380 19 O 0.00947 -0.03983 0.44534 20 O -0.02060 -0.00203 -0.06142 21 O 0.02198 -0.00504 -0.05836 22 O 0.24066 0.42809 0.42502 23 O -0.12683 0.11013 2.28051 24 O 0.14902 0.01723 0.10959 25 O -0.17388 -0.00334 0.05852 26 O 0.39444 0.37931 0.03271 27 O -3.25864 -0.84574 0.68267 28 O 0.00085 0.00321 -0.33083 29 O -0.00046 0.00690 0.45803 30 O -0.45242 -0.00200 -0.66302 31 O 0.45411 -0.00206 -0.66310 32 O -0.00822 -0.04722 0.15563 33 O 0.01185 -0.06545 0.38217 34 O -0.02886 -0.01625 -0.05381 35 O 0.02592 -0.01223 -0.05292 36 O 0.31318 -0.52480 0.23457 37 O -0.07069 -0.24394 3.35576 38 O 0.11905 -0.05283 0.02163 39 O -0.15941 -0.05715 0.03877 40 O 0.38011 -0.21624 0.08389 41 O -0.35407 -1.19927 0.32099 42 O -0.06666 -0.84682 0.45714 43 O -0.00034 0.00370 1.43234 44 O -0.00057 0.00328 1.42710 45 O 0.00021 -0.00579 1.42723 46 Ru 0.00161 -0.00488 1.63906 47 Ru 0.00066 -0.00593 -2.42540 48 Ru -0.00336 0.03214 0.22434 49 Ru -0.00099 0.01046 -0.29923 50 Ru -0.02234 0.05454 0.01422 51 Ru -0.05818 -0.84519 -0.84333 52 Ru -0.06733 -0.16548 -1.30087 53 Ru -0.02218 -0.97941 -0.64079 54 Ru -0.00080 0.00179 1.64490 55 Ru 0.00355 0.01519 -2.40113 56 Ru 0.00814 -0.02033 0.30933 57 Ru -0.00211 -0.05546 -0.30754 58 Ru -0.00009 -0.06393 -0.20882 59 Ru -0.02613 0.29220 -1.83516 60 Ru 1.89879 -0.10262 0.06368 61 Ru -0.00160 0.00346 1.63987 62 Ru -0.00114 -0.00611 -2.40000 63 Ru 0.00325 -0.02218 0.35329 64 Ru 0.00090 0.06108 -0.33192 65 Ru -0.03294 0.08375 -0.14496 66 Ru -0.03101 0.57778 -1.48920 67 Ru 0.03277 1.03220 -0.32861 68 O 0.01178 -0.14758 0.93383 69 O 0.43354 1.72473 0.69900 70 Ti 0.48369 1.65648 -2.26099 71 Ti 0.62692 -2.01872 -3.01420 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199072 0.000842 20.159097 ( 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 -0.003934 -0.010541 23.388277 ( 0.0000, 0.0000, 0.0000) 9 O 3.206335 -0.028204 22.719379 ( 0.0000, 0.0000, 0.0000) 10 O 1.251007 1.542474 21.423142 ( 0.0000, 0.0000, 0.0000) 11 O 5.148529 1.541697 21.421173 ( 0.0000, 0.0000, 0.0000) 12 O -0.003012 -0.036487 25.772195 ( 0.0000, 0.0000, 0.0000) 13 O 4.411863 1.506730 24.627202 ( 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 3.200627 3.105453 20.169162 ( 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 -0.006551 3.060993 23.394120 ( 0.0000, 0.0000, 0.0000) 23 O 3.200702 3.107605 22.709141 ( 0.0000, 0.0000, 0.0000) 24 O 1.236476 4.649168 21.427162 ( 0.0000, 0.0000, 0.0000) 25 O 5.160344 4.650642 21.424048 ( 0.0000, 0.0000, 0.0000) 26 O 0.002177 3.120935 25.788218 ( 0.0000, 0.0000, 0.0000) 27 O 4.425081 4.740016 24.622415 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198164 6.210532 20.162244 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003243 6.254689 23.370074 ( 0.0000, 0.0000, 0.0000) 37 O 3.199065 6.227689 22.580289 ( 0.0000, 0.0000, 0.0000) 38 O 1.240768 7.776977 21.407655 ( 0.0000, 0.0000, 0.0000) 39 O 5.158103 7.776766 21.405558 ( 0.0000, 0.0000, 0.0000) 40 O 0.016602 6.198699 26.024734 ( 0.0000, 0.0000, 0.0000) 41 O 4.406412 7.711992 24.725073 ( 0.0000, 0.0000, 0.0000) 42 O 1.974853 7.715472 24.700688 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002191 -0.002285 21.438252 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200450 1.530440 21.455390 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188566 -0.015790 24.909569 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005996 1.532993 24.696003 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000639 3.093361 21.440535 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198790 4.639844 21.421596 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.017044 4.743963 24.769932 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000947 6.216315 21.415784 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200157 7.810195 21.426137 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.003856 7.688943 24.753610 ( 0.0000, 0.0000, 0.0000) 68 O 3.173879 0.065133 26.615988 ( 0.0000, 0.0000, 0.0000) 69 O 1.970431 1.506081 24.612128 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.199511 6.232164 24.497022 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.198601 3.121950 24.620858 ( 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 15:56:32 -1.51 +inf -520.209393 4 1 iter: 2 15:57:29 -1.15 -2.03 -628.975623 37 1 iter: 3 15:58:27 -1.54 -1.11 -519.178036 36 1 iter: 4 15:59:24 -2.19 -2.19 -518.621029 3 1 iter: 5 16:00:21 -2.75 -2.63 -518.541624 3 1 iter: 6 16:01:19 -3.13 -2.54 -518.480098 3 1 iter: 7 16:02:16 -3.59 -2.67 -518.430373 3 1 iter: 8 16:03:14 -3.43 -2.76 -518.390212 3 1 iter: 9 16:04:11 -3.74 -2.88 -518.448620 3 1 iter: 10 16:05:08 -3.99 -2.73 -518.392921 3 1 iter: 11 16:06:05 -4.06 -2.86 -518.412974 3 1 iter: 12 16:07:03 -4.21 -2.88 -518.381076 3 1 iter: 13 16:08:00 -4.20 -3.29 -518.390588 3 1 iter: 14 16:08:57 -4.70 -3.28 -518.387604 3 1 iter: 15 16:09:55 -5.01 -3.30 -518.384377 2 1 iter: 16 16:10:52 -5.09 -3.59 -518.379991 3 1 iter: 17 16:11:49 -5.53 -3.58 -518.384692 2 1 iter: 18 16:12:46 -5.60 -3.56 -518.380599 2 1 iter: 19 16:13:44 -6.07 -3.73 -518.382537 3 1 iter: 20 16:14:41 -6.13 -3.80 -518.382071 2 1 iter: 21 16:15:38 -6.12 -3.87 -518.381486 2 1 iter: 22 16:16:36 -6.28 -3.95 -518.382297 2 1 iter: 23 16:17:33 -6.28 -4.10 -518.383022 2 1 iter: 24 16:18:30 -6.74 -4.06 -518.381443 2 1 iter: 25 16:19:27 -6.55 -4.21 -518.382521 2 1 iter: 26 16:20:24 -6.85 -4.21 -518.382633 2 1 iter: 27 16:21:22 -7.02 -4.21 -518.382254 2 1 iter: 28 16:22:19 -7.26 -4.50 -518.382594 2 1 iter: 29 16:23:16 -7.05 -4.29 -518.382202 2 1 iter: 30 16:24:14 -6.86 -4.64 -518.381808 2 1 iter: 31 16:25:11 -7.39 -4.75 -518.382104 2 1 iter: 32 16:26:08 -7.69 -4.67 -518.382177 2 1 Converged after 32 iterations. Dipole moment: (-60.767328, -45.904772, -0.027433) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +400.114952 Potential: -558.763552 External: +0.000000 XC: -381.722385 Entropy (-ST): -1.776334 Local: +22.876975 -------------------------- Free energy: -519.270344 Extrapolated: -518.382177 Dipole-layer corrected work functions: 5.681322, 5.764553 eV Fermi level: -5.72294 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.79476 0.44815 0 331 -5.75332 0.38358 0 332 -5.72980 0.34477 0 333 -5.65595 0.22568 1 330 -5.80323 0.46040 1 331 -5.73522 0.35378 1 332 -5.70999 0.31179 1 333 -5.66576 0.24055 No gap Forces in eV/Ang: 0 O -0.00004 -0.01483 -0.31481 1 O 0.00054 -0.01458 0.55518 2 O -0.45036 0.00281 -0.66013 3 O 0.45338 0.00391 -0.66107 4 O 0.01995 0.23962 0.05227 5 O 0.00732 0.03524 0.41490 6 O -0.00388 0.01620 -0.05165 7 O 0.00393 0.01253 -0.04557 8 O -0.05376 -0.02893 0.17464 9 O -0.00498 0.08861 0.39452 10 O -0.00421 0.03100 0.03124 11 O -0.03483 0.04853 0.04221 12 O -0.04016 -0.06243 0.14258 13 O -0.37095 1.62769 0.61003 14 O -0.00089 -0.00153 -0.32925 15 O -0.00166 0.00840 0.51307 16 O -0.45195 -0.00080 -0.66327 17 O 0.44799 -0.00163 -0.66274 18 O -0.01320 -0.19511 0.13815 19 O 0.00988 -0.03802 0.42784 20 O -0.01981 -0.00453 -0.04849 21 O 0.02087 -0.00797 -0.04619 22 O 0.24677 0.39459 0.28560 23 O -0.13774 0.11905 1.62662 24 O 0.14095 0.02303 0.05117 25 O -0.16876 0.00473 0.00499 26 O 0.37793 0.29197 -0.15096 27 O -2.74613 -0.80881 0.79281 28 O 0.00052 0.00659 -0.33354 29 O -0.00027 0.00332 0.45262 30 O -0.45276 -0.00269 -0.66178 31 O 0.45359 -0.00289 -0.66196 32 O -0.00592 -0.02908 0.09710 33 O 0.01244 -0.06112 0.36845 34 O -0.02402 -0.01526 -0.03731 35 O 0.02101 -0.01042 -0.03701 36 O 0.30295 -0.48387 0.21063 37 O -0.09387 -0.13537 2.32048 38 O 0.11154 -0.03625 -0.00586 39 O -0.14753 -0.05106 0.01205 40 O 0.34099 -0.17479 -0.09620 41 O -0.18116 -0.96105 0.29210 42 O -0.22270 -0.58705 0.44293 43 O -0.00043 0.00297 1.42719 44 O -0.00011 0.00386 1.42195 45 O 0.00020 -0.00575 1.42196 46 Ru 0.00141 -0.00474 1.63824 47 Ru 0.00015 -0.00764 -2.41179 48 Ru -0.00385 0.04244 0.14288 49 Ru -0.00037 0.01053 -0.29881 50 Ru -0.01866 0.01459 0.00260 51 Ru -0.05193 -0.54204 -0.58416 52 Ru -0.16088 -0.07506 -0.42676 53 Ru 0.06158 -0.43629 -0.36963 54 Ru -0.00088 0.00142 1.64440 55 Ru 0.00385 0.01202 -2.38049 56 Ru 0.00874 -0.03065 0.28122 57 Ru 0.00090 -0.05501 -0.31018 58 Ru -0.00817 -0.01429 -0.05147 59 Ru 0.00505 0.23733 -1.28736 60 Ru 1.33117 -0.10416 0.17103 61 Ru -0.00131 0.00357 1.64027 62 Ru -0.00024 -0.00118 -2.38710 63 Ru 0.00171 -0.02253 0.30291 64 Ru 0.00034 0.05740 -0.33464 65 Ru -0.03433 0.03537 -0.02200 66 Ru -0.03374 0.23892 -0.91788 67 Ru 0.10610 0.55747 -0.20921 68 O 0.03596 -0.18378 -0.02997 69 O 0.18756 1.41631 0.66206 70 Ti 0.57901 1.33980 -1.91290 71 Ti 0.74428 -1.82314 -2.66730 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199312 0.003720 20.159595 ( 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 -0.004600 -0.010899 23.390405 ( 0.0000, 0.0000, 0.0000) 9 O 3.206279 -0.027159 22.724147 ( 0.0000, 0.0000, 0.0000) 10 O 1.250956 1.542841 21.423508 ( 0.0000, 0.0000, 0.0000) 11 O 5.148104 1.542287 21.421678 ( 0.0000, 0.0000, 0.0000) 12 O -0.003529 -0.037198 25.773905 ( 0.0000, 0.0000, 0.0000) 13 O 4.407489 1.526304 24.634581 ( 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 3.200467 3.103099 20.170784 ( 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 -0.003544 3.065762 23.397470 ( 0.0000, 0.0000, 0.0000) 23 O 3.199017 3.109061 22.728343 ( 0.0000, 0.0000, 0.0000) 24 O 1.238183 4.649454 21.427733 ( 0.0000, 0.0000, 0.0000) 25 O 5.158296 4.650707 21.424061 ( 0.0000, 0.0000, 0.0000) 26 O 0.006758 3.124409 25.786219 ( 0.0000, 0.0000, 0.0000) 27 O 4.392140 4.730213 24.632154 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198094 6.210195 20.163373 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.000432 6.248841 23.372614 ( 0.0000, 0.0000, 0.0000) 37 O 3.197903 6.226138 22.607592 ( 0.0000, 0.0000, 0.0000) 38 O 1.242117 7.776551 21.407560 ( 0.0000, 0.0000, 0.0000) 39 O 5.156319 7.776151 21.405681 ( 0.0000, 0.0000, 0.0000) 40 O 0.020715 6.196611 26.023405 ( 0.0000, 0.0000, 0.0000) 41 O 4.404362 7.700516 24.728600 ( 0.0000, 0.0000, 0.0000) 42 O 1.972006 7.708563 24.706062 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001968 -0.002143 21.438273 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199824 1.524117 21.448515 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186527 -0.016623 24.905153 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005173 1.528168 24.691748 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000533 3.093231 21.440048 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198879 4.642681 21.406426 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.032729 4.742695 24.772107 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000529 6.216703 21.415625 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199744 7.812801 21.415480 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.002500 7.695302 24.751172 ( 0.0000, 0.0000, 0.0000) 68 O 3.174337 0.062866 26.614771 ( 0.0000, 0.0000, 0.0000) 69 O 1.972494 1.523031 24.620146 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.206636 6.248177 24.474067 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.207756 3.099953 24.588728 ( 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 16:28:29 -1.67 +inf -521.236881 4 1 iter: 2 16:29:27 -1.05 -1.98 -650.900859 36 1 iter: 3 16:30:24 -1.46 -1.08 -519.896379 37 1 iter: 4 16:31:22 -2.07 -2.14 -519.141049 3 1 iter: 5 16:32:19 -2.67 -2.56 -519.079999 3 1 iter: 6 16:33:16 -3.11 -2.61 -519.018305 3 1 iter: 7 16:34:14 -3.54 -2.76 -518.954923 3 1 iter: 8 16:35:11 -3.33 -2.84 -518.911175 3 1 iter: 9 16:36:08 -3.72 -2.85 -518.935970 3 1 iter: 10 16:37:05 -3.98 -2.93 -518.910178 3 1 iter: 11 16:38:03 -4.23 -2.93 -518.921729 2 1 iter: 12 16:39:00 -4.27 -2.99 -518.903337 3 1 iter: 13 16:39:57 -4.24 -3.37 -518.904690 2 1 iter: 14 16:40:54 -4.80 -3.39 -518.903845 3 1 iter: 15 16:41:52 -4.88 -3.62 -518.911384 3 1 iter: 16 16:42:49 -5.15 -3.36 -518.901082 3 1 iter: 17 16:43:46 -5.20 -3.38 -518.902027 2 1 iter: 18 16:44:44 -5.37 -3.59 -518.905486 2 1 iter: 19 16:45:41 -5.87 -3.65 -518.903459 2 1 iter: 20 16:46:38 -6.13 -3.92 -518.902972 2 1 iter: 21 16:47:35 -6.31 -3.94 -518.903716 2 1 iter: 22 16:48:33 -6.33 -4.10 -518.904847 2 1 iter: 23 16:49:30 -6.44 -3.86 -518.903438 2 1 iter: 24 16:50:27 -6.63 -4.19 -518.903585 2 1 iter: 25 16:51:24 -6.66 -4.51 -518.904376 2 1 iter: 26 16:52:22 -7.01 -4.29 -518.903976 2 1 iter: 27 16:53:19 -7.38 -4.37 -518.903916 2 1 iter: 28 16:54:17 -7.63 -4.56 -518.903878 2 1 Converged after 28 iterations. Dipole moment: (-62.243167, -45.975765, -0.043034) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +403.112011 Potential: -561.576620 External: +0.000000 XC: -382.444548 Entropy (-ST): -1.771082 Local: +22.890820 -------------------------- Free energy: -519.789420 Extrapolated: -518.903878 Dipole-layer corrected work functions: 5.681004, 5.811565 eV Fermi level: -5.74628 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.82263 0.45473 0 331 -5.77074 0.37389 0 332 -5.75706 0.35127 0 333 -5.67762 0.22318 1 330 -5.81902 0.44948 1 331 -5.75877 0.35411 1 332 -5.73177 0.30919 1 333 -5.68847 0.23958 No gap Forces in eV/Ang: 0 O 0.00002 -0.01451 -0.31553 1 O 0.00046 -0.01285 0.55525 2 O -0.45017 0.00333 -0.66005 3 O 0.45327 0.00435 -0.66106 4 O 0.01430 0.17798 -0.01717 5 O 0.00747 0.03678 0.41809 6 O -0.00297 0.01807 -0.04550 7 O 0.00326 0.01363 -0.03967 8 O -0.05878 -0.03060 0.16129 9 O -0.01159 0.06577 0.36586 10 O -0.01298 0.02204 0.02439 11 O -0.02678 0.04689 0.03989 12 O -0.06311 -0.02161 0.13099 13 O -0.25868 1.33710 0.55944 14 O -0.00101 -0.00240 -0.32884 15 O -0.00174 0.00879 0.49947 16 O -0.45196 -0.00058 -0.66375 17 O 0.44792 -0.00131 -0.66313 18 O -0.01377 -0.16634 0.08999 19 O 0.00949 -0.03632 0.41992 20 O -0.02094 -0.00649 -0.03862 21 O 0.02198 -0.01017 -0.03747 22 O 0.24565 0.39137 0.19926 23 O -0.14289 0.11256 0.91776 24 O 0.12503 0.02243 0.00848 25 O -0.15193 0.00752 -0.02600 26 O 0.36443 0.26322 -0.23008 27 O -2.40759 -0.73758 0.85934 28 O 0.00044 0.00874 -0.33309 29 O -0.00008 0.00089 0.44918 30 O -0.45269 -0.00338 -0.66211 31 O 0.45270 -0.00363 -0.66228 32 O -0.00422 -0.01864 0.04480 33 O 0.01217 -0.05685 0.36379 34 O -0.02133 -0.01479 -0.02635 35 O 0.01844 -0.00938 -0.02630 36 O 0.28350 -0.44783 0.18533 37 O -0.09890 -0.08288 1.47413 38 O 0.09460 -0.02823 -0.01586 39 O -0.12653 -0.04998 0.00278 40 O 0.29431 -0.15099 -0.17980 41 O -0.03546 -0.65135 0.27952 42 O -0.27340 -0.39607 0.44007 43 O -0.00064 0.00308 1.42489 44 O 0.00018 0.00457 1.42065 45 O 0.00026 -0.00664 1.41917 46 Ru 0.00121 -0.00451 1.63738 47 Ru -0.00011 -0.01003 -2.40607 48 Ru -0.00361 0.05158 0.07867 49 Ru 0.00023 0.01193 -0.29777 50 Ru -0.01814 -0.01238 0.00615 51 Ru -0.04284 -0.37868 -0.43636 52 Ru -0.23390 -0.04281 -0.38056 53 Ru 0.11830 -0.15466 -0.18675 54 Ru -0.00094 0.00151 1.64302 55 Ru 0.00366 0.01133 -2.37134 56 Ru 0.00836 -0.03743 0.25441 57 Ru 0.00320 -0.05576 -0.31218 58 Ru -0.01167 0.02175 0.03114 59 Ru 0.01290 0.18873 -0.95524 60 Ru 0.88966 -0.10556 0.21240 61 Ru -0.00110 0.00318 1.63952 62 Ru 0.00066 0.00205 -2.38389 63 Ru 0.00032 -0.02426 0.25519 64 Ru 0.00007 0.05379 -0.33747 65 Ru -0.03110 0.00471 0.04641 66 Ru -0.03024 0.12101 -0.58209 67 Ru 0.14096 0.32403 -0.12517 68 O 0.05323 -0.17846 -0.15116 69 O 0.01246 1.12860 0.65419 70 Ti 0.61870 1.02732 -1.38247 71 Ti 0.83516 -1.56556 -2.15592 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199514 0.006246 20.159298 ( 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 -0.005454 -0.011343 23.392728 ( 0.0000, 0.0000, 0.0000) 9 O 3.206105 -0.026224 22.729419 ( 0.0000, 0.0000, 0.0000) 10 O 1.250761 1.543153 21.423856 ( 0.0000, 0.0000, 0.0000) 11 O 5.147723 1.542965 21.422254 ( 0.0000, 0.0000, 0.0000) 12 O -0.004460 -0.037480 25.775793 ( 0.0000, 0.0000, 0.0000) 13 O 4.403831 1.545425 24.642637 ( 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 3.200267 3.100715 20.172050 ( 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 0.000009 3.071425 23.400289 ( 0.0000, 0.0000, 0.0000) 23 O 3.196945 3.110684 22.741070 ( 0.0000, 0.0000, 0.0000) 24 O 1.239979 4.649777 21.427823 ( 0.0000, 0.0000, 0.0000) 25 O 5.156112 4.650817 21.423662 ( 0.0000, 0.0000, 0.0000) 26 O 0.012021 3.128199 25.782834 ( 0.0000, 0.0000, 0.0000) 27 O 4.357551 4.719596 24.644639 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198034 6.209933 20.163981 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.004519 6.242388 23.375277 ( 0.0000, 0.0000, 0.0000) 37 O 3.196469 6.224977 22.628278 ( 0.0000, 0.0000, 0.0000) 38 O 1.243473 7.776148 21.407323 ( 0.0000, 0.0000, 0.0000) 39 O 5.154505 7.775428 21.405715 ( 0.0000, 0.0000, 0.0000) 40 O 0.024937 6.194443 26.020743 ( 0.0000, 0.0000, 0.0000) 41 O 4.403961 7.691335 24.732636 ( 0.0000, 0.0000, 0.0000) 42 O 1.968017 7.702976 24.712429 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001705 -0.002342 21.438366 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199211 1.518756 21.442309 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183087 -0.017221 24.899633 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003419 1.526133 24.689182 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000361 3.093573 21.440559 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199071 4.645375 21.392848 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.045268 4.741167 24.775209 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000081 6.216748 21.416347 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199310 7.814473 21.407304 ( 0.0000, 0.0000, 0.0000) 67 Ru -0.000436 7.699824 24.749424 ( 0.0000, 0.0000, 0.0000) 68 O 3.175120 0.060290 26.612539 ( 0.0000, 0.0000, 0.0000) 69 O 1.972542 1.539141 24.629609 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.215617 6.262801 24.454484 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.219912 3.077500 24.557936 ( 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 16:56:37 -1.73 +inf -521.196908 4 1 iter: 2 16:57:35 -1.17 -2.02 -629.459115 35 1 iter: 3 16:58:32 -1.52 -1.12 -519.882853 37 1 iter: 4 16:59:29 -2.21 -2.27 -519.551672 3 1 iter: 5 17:00:27 -2.89 -2.44 -519.417600 3 1 iter: 6 17:01:25 -3.28 -2.77 -519.386870 3 1 iter: 7 17:02:23 -3.61 -2.80 -519.325651 3 1 iter: 8 17:03:20 -3.44 -2.81 -519.305586 3 1 iter: 9 17:04:17 -3.88 -2.77 -519.299514 3 1 iter: 10 17:05:15 -4.12 -2.91 -519.301706 3 1 iter: 11 17:06:12 -4.29 -3.09 -519.291627 2 1 iter: 12 17:07:10 -4.42 -3.04 -519.287751 3 1 iter: 13 17:08:07 -4.40 -3.25 -519.298887 3 1 iter: 14 17:09:04 -4.83 -3.26 -519.293150 3 1 iter: 15 17:10:02 -4.94 -3.42 -519.288346 2 1 iter: 16 17:10:59 -5.19 -3.48 -519.293083 2 1 iter: 17 17:11:56 -5.33 -3.46 -519.287584 2 1 iter: 18 17:12:54 -5.59 -3.73 -519.288611 2 1 iter: 19 17:13:51 -5.85 -3.91 -519.290197 3 1 iter: 20 17:14:49 -6.04 -3.82 -519.288739 2 1 iter: 21 17:15:46 -6.50 -4.05 -519.288640 2 1 iter: 22 17:16:44 -6.46 -4.12 -519.290443 2 1 iter: 23 17:17:41 -6.57 -3.83 -519.288571 2 1 iter: 24 17:18:38 -6.69 -4.25 -519.289536 2 1 iter: 25 17:19:36 -6.59 -4.13 -519.289069 2 1 iter: 26 17:20:33 -6.84 -4.35 -519.288984 2 1 iter: 27 17:21:30 -6.92 -4.28 -519.288738 2 1 iter: 28 17:22:28 -7.45 -4.64 -519.289088 2 1 Converged after 28 iterations. Dipole moment: (-63.688227, -46.010411, -0.056848) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +407.529058 Potential: -565.468855 External: +0.000000 XC: -383.372557 Entropy (-ST): -1.766698 Local: +22.906616 -------------------------- Free energy: -520.172436 Extrapolated: -519.289088 Dipole-layer corrected work functions: 5.680947, 5.853419 eV Fermi level: -5.76718 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.84885 0.46235 0 331 -5.78998 0.37116 0 332 -5.77869 0.35250 0 333 -5.69809 0.22255 1 330 -5.83319 0.43952 1 331 -5.77975 0.35425 1 332 -5.75149 0.30723 1 333 -5.70875 0.23863 No gap Forces in eV/Ang: 0 O 0.00001 -0.01424 -0.31653 1 O 0.00013 -0.01101 0.55607 2 O -0.44947 0.00351 -0.66028 3 O 0.45262 0.00451 -0.66135 4 O 0.00868 0.11801 -0.05430 5 O 0.00740 0.03702 0.42313 6 O -0.00149 0.01935 -0.04198 7 O 0.00206 0.01432 -0.03628 8 O -0.05890 -0.03064 0.15250 9 O -0.02635 0.05121 0.36465 10 O -0.02544 0.01504 0.02335 11 O -0.01365 0.04446 0.04193 12 O -0.07859 0.01028 0.11489 13 O -0.11024 1.03989 0.52917 14 O -0.00105 -0.00256 -0.32849 15 O -0.00164 0.00832 0.48963 16 O -0.45130 -0.00047 -0.66425 17 O 0.44734 -0.00104 -0.66355 18 O -0.01547 -0.13880 0.05003 19 O 0.00834 -0.03436 0.41937 20 O -0.02183 -0.00823 -0.03014 21 O 0.02298 -0.01200 -0.03054 22 O 0.23849 0.38004 0.14210 23 O -0.13773 0.10373 0.23676 24 O 0.10764 0.01882 -0.02434 25 O -0.12877 0.00690 -0.04662 26 O 0.36453 0.24838 -0.26005 27 O -2.12356 -0.66764 0.87578 28 O 0.00050 0.01017 -0.33244 29 O 0.00013 -0.00111 0.44847 30 O -0.45198 -0.00367 -0.66255 31 O 0.45120 -0.00396 -0.66272 32 O -0.00306 -0.00329 0.00076 33 O 0.01107 -0.05214 0.36648 34 O -0.01896 -0.01430 -0.01805 35 O 0.01629 -0.00838 -0.01806 36 O 0.24566 -0.40230 0.15547 37 O -0.10227 -0.07504 0.70428 38 O 0.07262 -0.02348 -0.01538 39 O -0.10300 -0.04999 0.00462 40 O 0.26098 -0.12978 -0.23390 41 O 0.08370 -0.42044 0.23998 42 O -0.29794 -0.26617 0.42127 43 O -0.00093 0.00359 1.42259 44 O 0.00037 0.00475 1.41983 45 O 0.00039 -0.00728 1.41671 46 Ru 0.00104 -0.00419 1.63616 47 Ru -0.00016 -0.01240 -2.40134 48 Ru -0.00279 0.05856 0.02215 49 Ru 0.00086 0.01418 -0.29460 50 Ru -0.01991 -0.03093 0.01458 51 Ru -0.03246 -0.26214 -0.34624 52 Ru -0.28712 -0.01958 -0.32287 53 Ru 0.16058 0.00541 -0.05023 54 Ru -0.00096 0.00124 1.64092 55 Ru 0.00312 0.01142 -2.36427 56 Ru 0.00744 -0.04483 0.22744 57 Ru 0.00509 -0.05692 -0.31112 58 Ru -0.00950 0.04248 0.07331 59 Ru 0.00414 0.14373 -0.69548 60 Ru 0.55100 -0.11113 0.22111 61 Ru -0.00099 0.00302 1.63782 62 Ru 0.00156 0.00439 -2.38252 63 Ru -0.00081 -0.02330 0.20937 64 Ru 0.00000 0.04994 -0.33735 65 Ru -0.02261 -0.01237 0.08425 66 Ru -0.02451 0.06318 -0.36135 67 Ru 0.15524 0.20978 -0.05324 68 O 0.06615 -0.16807 -0.26352 69 O -0.17003 0.79028 0.61267 70 Ti 0.58708 0.79406 -0.77470 71 Ti 0.80269 -1.25584 -1.44466 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199669 0.008314 20.158593 ( 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 -0.006408 -0.011839 23.395241 ( 0.0000, 0.0000, 0.0000) 9 O 3.205692 -0.025330 22.735434 ( 0.0000, 0.0000, 0.0000) 10 O 1.250364 1.543421 21.424254 ( 0.0000, 0.0000, 0.0000) 11 O 5.147480 1.543698 21.422946 ( 0.0000, 0.0000, 0.0000) 12 O -0.005696 -0.037408 25.777722 ( 0.0000, 0.0000, 0.0000) 13 O 4.401669 1.563163 24.651406 ( 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 3.200016 3.098376 20.172989 ( 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 0.003926 3.077698 23.402827 ( 0.0000, 0.0000, 0.0000) 23 O 3.194689 3.112393 22.746597 ( 0.0000, 0.0000, 0.0000) 24 O 1.241780 4.650087 21.427525 ( 0.0000, 0.0000, 0.0000) 25 O 5.153959 4.650925 21.422975 ( 0.0000, 0.0000, 0.0000) 26 O 0.018015 3.132365 25.778769 ( 0.0000, 0.0000, 0.0000) 27 O 4.321855 4.708501 24.658877 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197980 6.209841 20.164113 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.008614 6.235687 23.377893 ( 0.0000, 0.0000, 0.0000) 37 O 3.194815 6.223640 22.641914 ( 0.0000, 0.0000, 0.0000) 38 O 1.244705 7.775742 21.407093 ( 0.0000, 0.0000, 0.0000) 39 O 5.152768 7.774604 21.405810 ( 0.0000, 0.0000, 0.0000) 40 O 0.029306 6.192248 26.017139 ( 0.0000, 0.0000, 0.0000) 41 O 4.404996 7.683848 24.736652 ( 0.0000, 0.0000, 0.0000) 42 O 1.963293 7.698182 24.719374 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001379 -0.002786 21.438601 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198657 1.514024 21.436272 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.178543 -0.017649 24.893614 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.000922 1.525519 24.687915 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000210 3.094193 21.441563 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199126 4.647850 21.380581 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.055325 4.739353 24.778733 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000301 6.216613 21.417565 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198901 7.815872 21.400553 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.002026 7.703839 24.748338 ( 0.0000, 0.0000, 0.0000) 68 O 3.176164 0.057544 26.609106 ( 0.0000, 0.0000, 0.0000) 69 O 1.970241 1.552886 24.639743 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.225207 6.276475 24.440514 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.233006 3.056252 24.532843 ( 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 17:24:48 -1.80 +inf -521.300521 4 1 iter: 2 17:25:46 -1.23 -2.04 -621.695352 36 1 iter: 3 17:26:44 -1.55 -1.14 -520.039161 37 1 iter: 4 17:27:41 -2.26 -2.30 -519.824461 3 1 iter: 5 17:28:38 -2.97 -2.40 -519.651767 3 1 iter: 6 17:29:36 -3.35 -2.83 -519.630861 3 1 iter: 7 17:30:33 -3.63 -2.89 -519.582526 3 1 iter: 8 17:31:31 -3.48 -2.84 -519.600997 3 1 iter: 9 17:32:28 -4.05 -2.63 -519.582340 3 1 iter: 10 17:33:26 -3.95 -2.74 -519.642922 3 1 iter: 11 17:34:23 -4.15 -2.63 -519.582675 3 1 iter: 12 17:35:20 -4.53 -2.99 -519.558387 3 1 iter: 13 17:36:18 -4.36 -3.31 -519.562666 2 1 iter: 14 17:37:15 -4.44 -3.31 -519.577374 2 1 iter: 15 17:38:12 -4.65 -3.02 -519.557029 2 1 iter: 16 17:39:10 -4.80 -3.46 -519.554134 3 1 iter: 17 17:40:08 -5.42 -3.49 -519.555260 2 1 iter: 18 17:41:05 -5.61 -3.64 -519.554815 2 1 iter: 19 17:42:03 -5.81 -3.67 -519.555782 2 1 iter: 20 17:43:00 -6.23 -4.05 -519.557089 2 1 iter: 21 17:43:57 -6.88 -4.02 -519.555757 2 1 iter: 22 17:44:54 -6.74 -4.00 -519.556896 2 1 iter: 23 17:45:52 -6.58 -4.07 -519.557423 2 1 iter: 24 17:46:49 -6.84 -3.99 -519.556331 2 1 iter: 25 17:47:46 -6.93 -4.50 -519.556321 2 1 iter: 26 17:48:44 -7.26 -4.46 -519.556435 2 1 iter: 27 17:49:41 -7.28 -4.60 -519.556516 2 1 iter: 28 17:50:38 -7.40 -4.45 -519.555907 2 1 Converged after 28 iterations. Dipole moment: (-65.097497, -46.008959, -0.066383) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +412.131302 Potential: -569.417085 External: +0.000000 XC: -384.308003 Entropy (-ST): -1.764291 Local: +22.920025 -------------------------- Free energy: -520.438053 Extrapolated: -519.555907 Dipole-layer corrected work functions: 5.681689, 5.883090 eV Fermi level: -5.78239 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.86987 0.47049 0 331 -5.80971 0.37859 0 332 -5.78917 0.34463 0 333 -5.71403 0.22364 1 330 -5.84301 0.43139 1 331 -5.79451 0.35351 1 332 -5.76590 0.30592 1 333 -5.72349 0.23791 No gap Forces in eV/Ang: 0 O -0.00002 -0.01402 -0.31812 1 O -0.00040 -0.00949 0.55547 2 O -0.44979 0.00362 -0.66108 3 O 0.45292 0.00465 -0.66216 4 O 0.00291 0.06210 -0.09084 5 O 0.00696 0.03597 0.42916 6 O -0.00012 0.02017 -0.04068 7 O 0.00100 0.01460 -0.03529 8 O -0.05923 -0.03022 0.14568 9 O -0.04572 0.03740 0.35267 10 O -0.03902 0.00765 0.02314 11 O 0.00150 0.04006 0.04387 12 O -0.08751 0.03785 0.11111 13 O 0.08456 0.66944 0.50237 14 O -0.00102 -0.00229 -0.32894 15 O -0.00149 0.00800 0.48128 16 O -0.45153 -0.00038 -0.66512 17 O 0.44777 -0.00081 -0.66438 18 O -0.01664 -0.11759 0.00391 19 O 0.00671 -0.03232 0.42131 20 O -0.02310 -0.00985 -0.02315 21 O 0.02427 -0.01356 -0.02521 22 O 0.21438 0.32963 0.09874 23 O -0.11955 0.08372 -0.34877 24 O 0.08477 0.01352 -0.05469 25 O -0.09893 0.00467 -0.06282 26 O 0.37874 0.22254 -0.25448 27 O -1.90953 -0.50963 0.85800 28 O 0.00061 0.01100 -0.33254 29 O 0.00026 -0.00319 0.44725 30 O -0.45218 -0.00387 -0.66339 31 O 0.45074 -0.00421 -0.66359 32 O -0.00264 0.02295 -0.04736 33 O 0.00937 -0.04717 0.37188 34 O -0.01753 -0.01365 -0.01236 35 O 0.01513 -0.00730 -0.01251 36 O 0.20965 -0.39747 0.13892 37 O -0.09480 -0.03132 0.10921 38 O 0.04818 -0.01816 -0.01177 39 O -0.07959 -0.04781 0.01047 40 O 0.23977 -0.09790 -0.26220 41 O 0.17419 -0.22289 0.20909 42 O -0.28389 -0.14648 0.37935 43 O -0.00129 0.00412 1.42078 44 O 0.00050 0.00486 1.41930 45 O 0.00058 -0.00776 1.41487 46 Ru 0.00089 -0.00389 1.63625 47 Ru -0.00005 -0.01355 -2.40209 48 Ru -0.00163 0.06276 -0.03065 49 Ru 0.00146 0.01747 -0.29197 50 Ru -0.02262 -0.04303 0.02357 51 Ru -0.02273 -0.16064 -0.26517 52 Ru -0.31649 -0.00027 -0.30464 53 Ru 0.18088 0.09928 0.04123 54 Ru -0.00097 0.00118 1.64008 55 Ru 0.00240 0.01174 -2.36360 56 Ru 0.00643 -0.05283 0.20079 57 Ru 0.00675 -0.05804 -0.30984 58 Ru -0.00578 0.05392 0.09246 59 Ru -0.00815 0.09257 -0.47115 60 Ru 0.31069 -0.10517 0.20151 61 Ru -0.00089 0.00266 1.63727 62 Ru 0.00237 0.00540 -2.38684 63 Ru -0.00154 -0.01898 0.16549 64 Ru 0.00014 0.04531 -0.33679 65 Ru -0.01381 -0.02279 0.10371 66 Ru -0.01675 0.01786 -0.19970 67 Ru 0.14767 0.14533 -0.00677 68 O 0.07240 -0.15221 -0.33233 69 O -0.28283 0.54502 0.54336 70 Ti 0.50903 0.54013 -0.22590 71 Ti 0.69085 -0.85421 -0.77576 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199762 0.009842 20.157452 ( 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 -0.007426 -0.012361 23.397852 ( 0.0000, 0.0000, 0.0000) 9 O 3.204989 -0.024528 22.741737 ( 0.0000, 0.0000, 0.0000) 10 O 1.249762 1.543617 21.424687 ( 0.0000, 0.0000, 0.0000) 11 O 5.147419 1.544423 21.423717 ( 0.0000, 0.0000, 0.0000) 12 O -0.007105 -0.037014 25.779766 ( 0.0000, 0.0000, 0.0000) 13 O 4.401878 1.577418 24.660491 ( 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 3.199731 3.096122 20.173427 ( 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 0.007779 3.083714 23.405086 ( 0.0000, 0.0000, 0.0000) 23 O 3.192538 3.113946 22.745500 ( 0.0000, 0.0000, 0.0000) 24 O 1.243410 4.650344 21.426853 ( 0.0000, 0.0000, 0.0000) 25 O 5.152046 4.651003 21.422067 ( 0.0000, 0.0000, 0.0000) 26 O 0.024651 3.136517 25.774645 ( 0.0000, 0.0000, 0.0000) 27 O 4.286029 4.698756 24.673760 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197925 6.210091 20.163665 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.012533 6.228501 23.380511 ( 0.0000, 0.0000, 0.0000) 37 O 3.193165 6.222751 22.649666 ( 0.0000, 0.0000, 0.0000) 38 O 1.245709 7.775368 21.406915 ( 0.0000, 0.0000, 0.0000) 39 O 5.151202 7.773750 21.406011 ( 0.0000, 0.0000, 0.0000) 40 O 0.033759 6.190304 26.013047 ( 0.0000, 0.0000, 0.0000) 41 O 4.407125 7.678134 24.740560 ( 0.0000, 0.0000, 0.0000) 42 O 1.958549 7.694415 24.726232 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000990 -0.003384 21.438974 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198185 1.510085 21.430691 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.173393 -0.017906 24.887081 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.001931 1.525667 24.687516 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000104 3.094958 21.442759 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199000 4.649862 21.369997 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.063479 4.737504 24.782149 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000594 6.216375 21.419021 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198567 7.816970 21.394997 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.004490 7.707653 24.747673 ( 0.0000, 0.0000, 0.0000) 68 O 3.177338 0.054829 26.604934 ( 0.0000, 0.0000, 0.0000) 69 O 1.966538 1.564706 24.649651 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.234319 6.288033 24.432354 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.245336 3.038720 24.514425 ( 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 17:52:59 -1.89 +inf -523.582782 4 1 iter: 2 17:53:57 -0.76 -1.86 -742.178600 36 1 iter: 3 17:54:54 -1.30 -0.99 -525.899952 37 1 iter: 4 17:55:52 -1.62 -1.71 -520.265156 4 1 iter: 5 17:56:49 -2.27 -2.30 -519.987744 3 1 iter: 6 17:57:46 -2.72 -2.55 -519.883790 3 1 iter: 7 17:58:44 -3.14 -2.61 -519.790758 3 1 iter: 8 17:59:41 -3.38 -2.88 -519.888345 3 1 iter: 9 18:00:38 -3.63 -2.44 -519.770351 3 1 iter: 10 18:01:36 -3.63 -2.84 -519.752111 3 1 iter: 11 18:02:33 -3.85 -3.11 -519.760481 3 1 iter: 12 18:03:30 -4.28 -2.83 -519.749497 2 1 iter: 13 18:04:28 -4.38 -3.04 -519.747918 3 1 iter: 14 18:05:25 -4.55 -3.30 -519.755418 3 1 iter: 15 18:06:22 -4.79 -3.29 -519.744974 3 1 iter: 16 18:07:20 -4.65 -3.33 -519.751700 2 1 iter: 17 18:08:17 -4.90 -3.47 -519.761350 2 1 iter: 18 18:09:15 -5.28 -3.13 -519.751391 2 1 iter: 19 18:10:12 -5.22 -3.51 -519.746688 3 1 iter: 20 18:11:09 -5.28 -3.86 -519.748439 2 1 iter: 21 18:12:07 -5.59 -3.81 -519.748398 2 1 iter: 22 18:13:04 -6.24 -3.76 -519.747920 2 1 iter: 23 18:14:01 -6.22 -3.95 -519.748898 2 1 iter: 24 18:14:59 -6.49 -3.90 -519.748773 2 1 iter: 25 18:15:56 -6.48 -3.86 -519.746295 2 1 iter: 26 18:16:54 -6.63 -4.20 -519.748057 2 1 iter: 27 18:17:51 -6.92 -4.10 -519.747619 2 1 iter: 28 18:18:48 -6.92 -4.26 -519.746682 2 1 iter: 29 18:19:46 -6.94 -4.39 -519.747436 2 1 iter: 30 18:20:43 -7.08 -4.52 -519.746745 2 1 iter: 31 18:21:41 -7.21 -4.47 -519.746803 2 1 iter: 32 18:22:38 -7.72 -4.63 -519.746900 2 1 Converged after 32 iterations. Dipole moment: (-66.429510, -45.978264, -0.073527) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +416.408593 Potential: -573.067969 External: +0.000000 XC: -385.129731 Entropy (-ST): -1.761275 Local: +22.922844 -------------------------- Free energy: -520.627538 Extrapolated: -519.746900 Dipole-layer corrected work functions: 5.681326, 5.904400 eV Fermi level: -5.79286 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.88473 0.47651 0 331 -5.82452 0.38565 0 332 -5.79326 0.33400 0 333 -5.72516 0.22462 1 330 -5.84794 0.42287 1 331 -5.80512 0.35373 1 332 -5.77624 0.30569 1 333 -5.73279 0.23611 No gap Forces in eV/Ang: 0 O -0.00008 -0.01374 -0.31874 1 O -0.00093 -0.00840 0.55466 2 O -0.44893 0.00357 -0.66191 3 O 0.45196 0.00468 -0.66298 4 O -0.00123 0.01663 -0.12315 5 O 0.00609 0.03400 0.43782 6 O 0.00222 0.02036 -0.04042 7 O -0.00108 0.01428 -0.03546 8 O -0.05723 -0.03138 0.13861 9 O -0.06549 0.02812 0.33755 10 O -0.05062 -0.00000 0.02175 11 O 0.01501 0.03402 0.04358 12 O -0.08942 0.05652 0.11053 13 O 0.26350 0.37908 0.43129 14 O -0.00102 -0.00178 -0.32846 15 O -0.00129 0.00794 0.47657 16 O -0.45054 -0.00031 -0.66583 17 O 0.44706 -0.00063 -0.66506 18 O -0.01802 -0.10302 -0.04188 19 O 0.00496 -0.03053 0.42567 20 O -0.02336 -0.01121 -0.01715 21 O 0.02450 -0.01476 -0.02072 22 O 0.19277 0.30336 0.05220 23 O -0.10658 0.06075 -0.77520 24 O 0.06069 0.00814 -0.08139 25 O -0.06789 0.00225 -0.07480 26 O 0.37399 0.18042 -0.21637 27 O -1.68879 -0.40004 0.88249 28 O 0.00066 0.01134 -0.33178 29 O 0.00035 -0.00515 0.44690 30 O -0.45112 -0.00389 -0.66417 31 O 0.44922 -0.00429 -0.66440 32 O -0.00304 0.04938 -0.08739 33 O 0.00743 -0.04184 0.37936 34 O -0.01533 -0.01272 -0.00894 35 O 0.01317 -0.00606 -0.00932 36 O 0.17021 -0.39984 0.12523 37 O -0.07107 -0.02257 -0.25136 38 O 0.02519 -0.01303 -0.00718 39 O -0.05971 -0.04505 0.01776 40 O 0.23709 -0.07133 -0.27756 41 O 0.23761 -0.04562 0.19297 42 O -0.22020 -0.05438 0.32348 43 O -0.00165 0.00449 1.41788 44 O 0.00059 0.00487 1.41710 45 O 0.00078 -0.00800 1.41188 46 Ru 0.00075 -0.00363 1.63394 47 Ru 0.00017 -0.01374 -2.39607 48 Ru -0.00054 0.06505 -0.07477 49 Ru 0.00208 0.02109 -0.28698 50 Ru -0.02468 -0.04846 0.03173 51 Ru -0.01475 -0.07748 -0.18794 52 Ru -0.31019 0.02222 -0.25580 53 Ru 0.18123 0.14844 0.11293 54 Ru -0.00099 0.00117 1.63697 55 Ru 0.00164 0.01190 -2.35658 56 Ru 0.00538 -0.06097 0.17744 57 Ru 0.00826 -0.05921 -0.30607 58 Ru -0.00188 0.05692 0.09800 59 Ru -0.01776 0.04981 -0.26630 60 Ru 0.13486 -0.09268 0.18673 61 Ru -0.00079 0.00232 1.63436 62 Ru 0.00302 0.00562 -2.38405 63 Ru -0.00201 -0.01200 0.12759 64 Ru 0.00058 0.04074 -0.33318 65 Ru -0.00570 -0.03069 0.11159 66 Ru -0.01031 -0.01476 -0.07947 67 Ru 0.12527 0.10695 0.04005 68 O 0.07196 -0.13827 -0.38775 69 O -0.30631 0.37516 0.51147 70 Ti 0.43685 0.33031 0.11003 71 Ti 0.63096 -0.59646 -0.43292 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199812 0.010916 20.155885 ( 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 -0.008474 -0.012930 23.400541 ( 0.0000, 0.0000, 0.0000) 9 O 3.203978 -0.023774 22.748256 ( 0.0000, 0.0000, 0.0000) 10 O 1.248974 1.543732 21.425137 ( 0.0000, 0.0000, 0.0000) 11 O 5.147529 1.545113 21.424534 ( 0.0000, 0.0000, 0.0000) 12 O -0.008601 -0.036390 25.781951 ( 0.0000, 0.0000, 0.0000) 13 O 4.404386 1.588976 24.669210 ( 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 3.199411 3.093890 20.173324 ( 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 0.011585 3.089779 23.406950 ( 0.0000, 0.0000, 0.0000) 23 O 3.190427 3.115287 22.739366 ( 0.0000, 0.0000, 0.0000) 24 O 1.244831 4.650545 21.425824 ( 0.0000, 0.0000, 0.0000) 25 O 5.150417 4.651051 21.420976 ( 0.0000, 0.0000, 0.0000) 26 O 0.031647 3.140392 25.770889 ( 0.0000, 0.0000, 0.0000) 27 O 4.250536 4.689792 24.689881 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197859 6.210703 20.162703 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.016188 6.220776 23.383139 ( 0.0000, 0.0000, 0.0000) 37 O 3.191752 6.221854 22.654076 ( 0.0000, 0.0000, 0.0000) 38 O 1.246483 7.775030 21.406800 ( 0.0000, 0.0000, 0.0000) 39 O 5.149785 7.772877 21.406334 ( 0.0000, 0.0000, 0.0000) 40 O 0.038514 6.188567 26.008596 ( 0.0000, 0.0000, 0.0000) 41 O 4.410081 7.674164 24.744533 ( 0.0000, 0.0000, 0.0000) 42 O 1.954469 7.691444 24.732767 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000548 -0.004061 21.439480 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197781 1.506823 21.425637 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.168099 -0.017917 24.880569 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.004897 1.526142 24.687853 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000047 3.095771 21.444005 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198728 4.651477 21.361129 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.070272 4.735714 24.785533 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000800 6.216049 21.420594 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198296 7.817860 21.390320 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.006756 7.711470 24.747507 ( 0.0000, 0.0000, 0.0000) 68 O 3.178559 0.052132 26.600072 ( 0.0000, 0.0000, 0.0000) 69 O 1.962540 1.575349 24.659801 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.242999 6.297807 24.427568 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.257598 3.023224 24.498737 ( 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 18:24:59 -1.97 +inf -522.134300 3 1 iter: 2 18:25:57 -1.14 -1.98 -652.898925 35 1 iter: 3 18:26:54 -1.48 -1.08 -521.020854 34 1 iter: 4 18:27:52 -2.09 -2.09 -520.007308 3 1 iter: 5 18:28:49 -2.71 -2.78 -519.985429 3 1 iter: 6 18:29:46 -3.27 -2.78 -519.959173 3 1 iter: 7 18:30:44 -3.70 -2.94 -519.923680 3 1 iter: 8 18:31:41 -3.63 -2.98 -519.910986 3 1 iter: 9 18:32:39 -3.90 -2.80 -519.918079 3 1 iter: 10 18:33:36 -4.29 -3.08 -519.899556 3 1 iter: 11 18:34:33 -4.47 -3.26 -519.898767 2 1 iter: 12 18:35:30 -4.55 -3.40 -519.901874 3 1 iter: 13 18:36:28 -4.74 -3.37 -519.903872 3 1 iter: 14 18:37:25 -5.28 -3.52 -519.902447 3 1 iter: 15 18:38:22 -4.99 -3.54 -519.899020 2 1 iter: 16 18:39:20 -4.80 -3.03 -519.907947 3 1 iter: 17 18:40:18 -5.29 -3.36 -519.899454 2 1 iter: 18 18:41:15 -5.66 -4.02 -519.900724 2 1 iter: 19 18:42:12 -6.01 -3.83 -519.898801 2 1 iter: 20 18:43:10 -6.12 -3.92 -519.899387 2 1 iter: 21 18:44:07 -6.43 -4.03 -519.899995 2 1 iter: 22 18:45:05 -6.67 -4.09 -519.899615 2 1 iter: 23 18:46:02 -6.91 -4.29 -519.899943 2 1 iter: 24 18:47:00 -6.89 -4.25 -519.899715 2 1 iter: 25 18:47:57 -6.94 -4.44 -519.898917 2 1 iter: 26 18:48:54 -7.22 -4.31 -519.899166 2 1 iter: 27 18:49:52 -7.43 -4.44 -519.899262 2 1 Converged after 27 iterations. Dipole moment: (-67.683629, -45.928888, -0.078577) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +420.085485 Potential: -576.178693 External: +0.000000 XC: -385.835514 Entropy (-ST): -1.758851 Local: +22.908886 -------------------------- Free energy: -520.778687 Extrapolated: -519.899262 Dipole-layer corrected work functions: 5.681421, 5.919819 eV Fermi level: -5.80062 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.89372 0.47818 0 331 -5.83559 0.39103 0 332 -5.79520 0.32429 0 333 -5.73343 0.22539 1 330 -5.85081 0.41526 1 331 -5.81255 0.35320 1 332 -5.78431 0.30622 1 333 -5.73948 0.23450 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00018 -0.01351 -0.31974 1 O -0.00143 -0.00750 0.54995 2 O -0.44959 0.00343 -0.66176 3 O 0.45251 0.00457 -0.66275 4 O -0.00410 -0.02087 -0.15026 5 O 0.00505 0.03159 0.44751 6 O 0.00391 0.01999 -0.04113 7 O -0.00257 0.01346 -0.03662 8 O -0.05268 -0.03100 0.12902 9 O -0.08139 0.01865 0.35352 10 O -0.05924 -0.00711 0.02096 11 O 0.02517 0.02783 0.04408 12 O -0.08630 0.07353 0.12615 13 O 0.40574 0.10599 0.37622 14 O -0.00100 -0.00120 -0.32827 15 O -0.00103 0.00782 0.47105 16 O -0.45108 -0.00025 -0.66548 17 O 0.44789 -0.00047 -0.66468 18 O -0.01959 -0.09544 -0.07975 19 O 0.00320 -0.02997 0.43007 20 O -0.02407 -0.01222 -0.01272 21 O 0.02509 -0.01555 -0.01744 22 O 0.17342 0.30150 0.02962 23 O -0.10316 0.03677 -1.05753 24 O 0.03922 0.00396 -0.10042 25 O -0.04202 0.00040 -0.07983 26 O 0.34140 0.12339 -0.16078 27 O -1.56605 -0.29094 0.88424 28 O 0.00066 0.01148 -0.33136 29 O 0.00042 -0.00683 0.44383 30 O -0.45159 -0.00377 -0.66388 31 O 0.44935 -0.00425 -0.66413 32 O -0.00384 0.07567 -0.11472 33 O 0.00543 -0.03575 0.38709 34 O -0.01361 -0.01169 -0.00777 35 O 0.01161 -0.00482 -0.00841 36 O 0.12964 -0.37023 0.11319 37 O -0.05755 -0.01723 -0.48784 38 O 0.00534 -0.00864 -0.00064 39 O -0.04315 -0.04307 0.02700 40 O 0.22434 -0.04990 -0.28389 41 O 0.27788 0.09255 0.17672 42 O -0.12773 0.01132 0.26502 43 O -0.00194 0.00479 1.41908 44 O 0.00064 0.00463 1.41806 45 O 0.00097 -0.00796 1.41247 46 Ru 0.00063 -0.00337 1.63448 47 Ru 0.00039 -0.01320 -2.39553 48 Ru 0.00041 0.06580 -0.11582 49 Ru 0.00272 0.02483 -0.28209 50 Ru -0.02581 -0.05058 0.03903 51 Ru -0.00830 -0.01785 -0.12346 52 Ru -0.27176 0.04155 -0.21486 53 Ru 0.17836 0.17992 0.16338 54 Ru -0.00104 0.00111 1.63674 55 Ru 0.00092 0.01185 -2.35529 56 Ru 0.00426 -0.06918 0.15412 57 Ru 0.00971 -0.06013 -0.30293 58 Ru 0.00137 0.05723 0.09571 59 Ru -0.02324 0.01993 -0.09830 60 Ru 0.03138 -0.08728 0.16148 61 Ru -0.00073 0.00203 1.63435 62 Ru 0.00347 0.00530 -2.38616 63 Ru -0.00239 -0.00333 0.09140 64 Ru 0.00122 0.03626 -0.32936 65 Ru 0.00078 -0.03828 0.11461 66 Ru -0.00534 -0.03899 0.01762 67 Ru 0.10188 0.08097 0.07224 68 O 0.06452 -0.12426 -0.41203 69 O -0.25719 0.22935 0.45485 70 Ti 0.33721 0.14459 0.31442 71 Ti 0.40393 -0.30320 -0.12232 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199831 0.011586 20.153948 ( 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 -0.009498 -0.013514 23.403208 ( 0.0000, 0.0000, 0.0000) 9 O 3.202735 -0.023103 22.755255 ( 0.0000, 0.0000, 0.0000) 10 O 1.248054 1.543764 21.425595 ( 0.0000, 0.0000, 0.0000) 11 O 5.147765 1.545750 21.425388 ( 0.0000, 0.0000, 0.0000) 12 O -0.010096 -0.035548 25.784439 ( 0.0000, 0.0000, 0.0000) 13 O 4.408709 1.597635 24.677567 ( 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 3.199059 3.091653 20.172760 ( 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 0.015288 3.096077 23.408651 ( 0.0000, 0.0000, 0.0000) 23 O 3.188272 3.116372 22.729884 ( 0.0000, 0.0000, 0.0000) 24 O 1.246039 4.650701 21.424539 ( 0.0000, 0.0000, 0.0000) 25 O 5.149047 4.651076 21.419800 ( 0.0000, 0.0000, 0.0000) 26 O 0.038455 3.143674 25.767762 ( 0.0000, 0.0000, 0.0000) 27 O 4.215070 4.681849 24.706586 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197779 6.211668 20.161393 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.019468 6.213155 23.385725 ( 0.0000, 0.0000, 0.0000) 37 O 3.190457 6.220961 22.656177 ( 0.0000, 0.0000, 0.0000) 38 O 1.247043 7.774731 21.406770 ( 0.0000, 0.0000, 0.0000) 39 O 5.148513 7.771997 21.406793 ( 0.0000, 0.0000, 0.0000) 40 O 0.043295 6.187022 26.003948 ( 0.0000, 0.0000, 0.0000) 41 O 4.413570 7.671651 24.748459 ( 0.0000, 0.0000, 0.0000) 42 O 1.951484 7.689095 24.738794 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000077 -0.004774 21.440095 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197438 1.504106 21.421148 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.163171 -0.017698 24.874285 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.007902 1.526894 24.688744 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000031 3.096599 21.445223 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198380 4.652805 21.353900 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.076262 4.733924 24.788696 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000935 6.215626 21.422228 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198075 7.818535 21.386541 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.008788 7.715208 24.747696 ( 0.0000, 0.0000, 0.0000) 68 O 3.179713 0.049513 26.594840 ( 0.0000, 0.0000, 0.0000) 69 O 1.959198 1.584701 24.669600 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.250692 6.305726 24.424794 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.267249 3.010779 24.486064 ( 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 18:52:12 -2.05 +inf -521.981301 3 1 iter: 2 18:53:09 -1.21 -2.01 -639.698083 36 1 iter: 3 18:54:06 -1.52 -1.11 -520.655200 35 1 iter: 4 18:55:03 -2.20 -2.22 -520.100244 3 1 iter: 5 18:56:00 -2.77 -2.82 -520.081298 3 1 iter: 6 18:56:58 -3.30 -2.84 -520.071885 3 1 iter: 7 18:57:55 -3.76 -3.01 -520.042116 3 1 iter: 8 18:58:52 -3.69 -2.91 -520.027221 3 1 iter: 9 18:59:50 -4.13 -2.93 -520.028765 3 1 iter: 10 19:00:47 -4.22 -2.92 -520.030853 2 1 iter: 11 19:01:45 -4.60 -3.30 -520.023896 2 1 iter: 12 19:02:42 -4.86 -3.22 -520.024651 3 1 iter: 13 19:03:39 -4.64 -3.31 -520.040572 3 1 iter: 14 19:04:37 -5.01 -3.14 -520.033286 3 1 iter: 15 19:05:34 -5.17 -3.28 -520.030383 2 1 iter: 16 19:06:31 -5.38 -3.43 -520.028264 2 1 iter: 17 19:07:28 -5.26 -3.51 -520.021425 2 1 iter: 18 19:08:25 -5.77 -3.42 -520.023605 2 1 iter: 19 19:09:23 -6.25 -4.02 -520.025166 2 1 iter: 20 19:10:20 -6.30 -3.98 -520.023977 2 1 iter: 21 19:11:17 -6.47 -4.16 -520.023501 2 1 iter: 22 19:12:15 -6.70 -4.17 -520.023998 2 1 iter: 23 19:13:12 -6.95 -4.31 -520.023943 2 1 iter: 24 19:14:09 -6.97 -4.46 -520.023787 2 1 iter: 25 19:15:06 -6.91 -4.55 -520.024020 2 1 iter: 26 19:16:04 -7.41 -4.72 -520.023820 2 1 Converged after 26 iterations. Dipole moment: (-68.836492, -45.869627, -0.082524) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +422.981551 Potential: -578.629210 External: +0.000000 XC: -386.390570 Entropy (-ST): -1.756806 Local: +22.892811 -------------------------- Free energy: -520.902223 Extrapolated: -520.023820 Dipole-layer corrected work functions: 5.680514, 5.930884 eV Fermi level: -5.80570 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.89959 0.47926 0 331 -5.84265 0.39422 0 332 -5.79505 0.31560 0 333 -5.73864 0.22557 1 330 -5.85138 0.40817 1 331 -5.81749 0.35295 1 332 -5.79013 0.30744 1 333 -5.74408 0.23377 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00027 -0.01332 -0.31915 1 O -0.00181 -0.00670 0.54561 2 O -0.44925 0.00331 -0.66109 3 O 0.45201 0.00450 -0.66201 4 O -0.00576 -0.05367 -0.16916 5 O 0.00379 0.02881 0.45768 6 O 0.00555 0.01933 -0.04140 7 O -0.00409 0.01237 -0.03752 8 O -0.04481 -0.02411 0.10650 9 O -0.09022 0.01912 0.35459 10 O -0.06461 -0.01278 0.01939 11 O 0.03301 0.02156 0.04299 12 O -0.07438 0.08822 0.14489 13 O 0.48619 -0.13899 0.32143 14 O -0.00097 -0.00060 -0.32660 15 O -0.00075 0.00799 0.46791 16 O -0.45059 -0.00021 -0.66461 17 O 0.44772 -0.00036 -0.66378 18 O -0.01959 -0.08658 -0.10730 19 O 0.00123 -0.03031 0.43502 20 O -0.02494 -0.01299 -0.00779 21 O 0.02581 -0.01606 -0.01363 22 O 0.14380 0.29073 0.01183 23 O -0.08859 0.00431 -1.14087 24 O 0.01689 0.00141 -0.11263 25 O -0.01926 -0.00098 -0.08225 26 O 0.29555 0.06807 -0.11510 27 O -1.34242 -0.19369 0.88114 28 O 0.00061 0.01128 -0.32944 29 O 0.00050 -0.00856 0.44194 30 O -0.45106 -0.00367 -0.66311 31 O 0.44860 -0.00422 -0.66338 32 O -0.00434 0.09729 -0.12632 33 O 0.00327 -0.02979 0.39597 34 O -0.01184 -0.01067 -0.00704 35 O 0.00998 -0.00363 -0.00803 36 O 0.11469 -0.33007 0.11934 37 O -0.04365 -0.00880 -0.63503 38 O -0.01334 -0.00584 0.00635 39 O -0.02536 -0.04097 0.03469 40 O 0.19973 -0.03191 -0.28986 41 O 0.29744 0.20838 0.15073 42 O -0.05348 0.06346 0.20715 43 O -0.00214 0.00492 1.42390 44 O 0.00066 0.00449 1.42209 45 O 0.00114 -0.00787 1.41641 46 Ru 0.00052 -0.00310 1.63594 47 Ru 0.00057 -0.01185 -2.38911 48 Ru 0.00103 0.06527 -0.15008 49 Ru 0.00341 0.02857 -0.27566 50 Ru -0.02638 -0.05068 0.04487 51 Ru -0.00414 0.01582 -0.07413 52 Ru -0.20505 0.05376 -0.18508 53 Ru 0.16798 0.19327 0.19828 54 Ru -0.00107 0.00114 1.63746 55 Ru 0.00026 0.01152 -2.34848 56 Ru 0.00314 -0.07759 0.13582 57 Ru 0.01103 -0.06075 -0.29811 58 Ru 0.00498 0.05507 0.08761 59 Ru -0.02650 -0.00417 0.01470 60 Ru -0.00201 -0.08687 0.13672 61 Ru -0.00067 0.00165 1.63522 62 Ru 0.00370 0.00441 -2.38203 63 Ru -0.00274 0.00680 0.06208 64 Ru 0.00197 0.03199 -0.32330 65 Ru 0.00644 -0.04175 0.11129 66 Ru -0.00292 -0.04458 0.08638 67 Ru 0.08704 0.06893 0.09681 68 O 0.05287 -0.10710 -0.41641 69 O -0.18454 0.10170 0.41120 70 Ti 0.21832 0.01653 0.41349 71 Ti 0.17010 -0.14338 0.07255 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199828 0.011838 20.151584 ( 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 -0.010489 -0.014041 23.405756 ( 0.0000, 0.0000, 0.0000) 9 O 3.201270 -0.022367 22.762821 ( 0.0000, 0.0000, 0.0000) 10 O 1.246985 1.543717 21.426066 ( 0.0000, 0.0000, 0.0000) 11 O 5.148132 1.546347 21.426294 ( 0.0000, 0.0000, 0.0000) 12 O -0.011534 -0.034425 25.787397 ( 0.0000, 0.0000, 0.0000) 13 O 4.414504 1.603457 24.685806 ( 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 3.198679 3.089366 20.171760 ( 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 0.018853 3.102716 23.410231 ( 0.0000, 0.0000, 0.0000) 23 O 3.186162 3.117072 22.718528 ( 0.0000, 0.0000, 0.0000) 24 O 1.247022 4.650834 21.422978 ( 0.0000, 0.0000, 0.0000) 25 O 5.147893 4.651084 21.418496 ( 0.0000, 0.0000, 0.0000) 26 O 0.045138 3.146419 25.765028 ( 0.0000, 0.0000, 0.0000) 27 O 4.180071 4.674670 24.724573 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197686 6.213019 20.159818 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.022810 6.205517 23.388615 ( 0.0000, 0.0000, 0.0000) 37 O 3.189256 6.220125 22.656316 ( 0.0000, 0.0000, 0.0000) 38 O 1.247379 7.774449 21.406838 ( 0.0000, 0.0000, 0.0000) 39 O 5.147397 7.771077 21.407397 ( 0.0000, 0.0000, 0.0000) 40 O 0.048091 6.185614 25.998835 ( 0.0000, 0.0000, 0.0000) 41 O 4.417616 7.670601 24.752314 ( 0.0000, 0.0000, 0.0000) 42 O 1.949309 7.687311 24.744470 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000440 -0.005546 21.440841 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197127 1.501654 21.417012 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.158823 -0.017286 24.867957 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.010999 1.527912 24.690212 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000065 3.097462 21.446426 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197959 4.653894 21.347711 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.082263 4.731993 24.791758 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000999 6.215120 21.423946 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197870 7.819181 21.383458 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.010779 7.719059 24.748254 ( 0.0000, 0.0000, 0.0000) 68 O 3.180790 0.046933 26.589098 ( 0.0000, 0.0000, 0.0000) 69 O 1.956633 1.592946 24.679551 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.257276 6.312454 24.423196 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.274284 2.999587 24.475171 ( 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 19:18:24 -2.11 +inf -520.849667 3 1 iter: 2 19:19:21 -1.71 -2.25 -558.191132 34 1 iter: 3 19:20:18 -1.91 -1.37 -521.444645 37 1 iter: 4 19:21:16 -2.54 -2.07 -520.235629 4 1 iter: 5 19:22:13 -3.49 -2.76 -520.162433 3 1 iter: 6 19:23:10 -3.97 -2.90 -520.154040 2 1 iter: 7 19:24:07 -3.89 -2.89 -520.147264 2 1 iter: 8 19:25:04 -4.19 -3.02 -520.134729 3 1 iter: 9 19:26:02 -4.14 -3.10 -520.163321 2 1 iter: 10 19:26:58 -4.73 -2.94 -520.134734 2 1 iter: 11 19:27:56 -4.84 -3.27 -520.141849 3 1 iter: 12 19:28:52 -4.66 -3.21 -520.146876 2 1 iter: 13 19:29:50 -4.62 -3.20 -520.141825 2 1 iter: 14 19:30:47 -4.99 -3.30 -520.133463 2 1 iter: 15 19:31:44 -5.45 -3.87 -520.136300 2 1 iter: 16 19:32:41 -5.82 -3.70 -520.135161 2 1 iter: 17 19:33:39 -5.74 -3.77 -520.132426 2 1 iter: 18 19:34:36 -6.36 -3.81 -520.133300 2 1 iter: 19 19:35:34 -6.56 -4.14 -520.133855 2 1 iter: 20 19:36:31 -6.64 -4.18 -520.133274 2 1 iter: 21 19:37:28 -6.85 -4.27 -520.132868 2 1 iter: 22 19:38:26 -6.88 -4.06 -520.134028 2 1 iter: 23 19:39:23 -6.92 -4.25 -520.133958 2 1 iter: 24 19:40:20 -7.05 -4.24 -520.133334 2 1 iter: 25 19:41:17 -7.18 -4.53 -520.133658 2 1 iter: 26 19:42:15 -7.40 -4.73 -520.133657 2 1 Converged after 26 iterations. Dipole moment: (-69.954971, -45.818426, -0.085844) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +425.402620 Potential: -580.705799 External: +0.000000 XC: -386.839801 Entropy (-ST): -1.754198 Local: +22.886421 -------------------------- Free energy: -521.010756 Extrapolated: -520.133657 Dipole-layer corrected work functions: 5.680445, 5.940886 eV Fermi level: -5.81067 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.90493 0.47976 0 331 -5.84869 0.39596 0 332 -5.79534 0.30784 0 333 -5.74335 0.22519 1 330 -5.85213 0.40146 1 331 -5.82179 0.35186 1 332 -5.79615 0.30918 1 333 -5.74968 0.23473 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=332, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00039 -0.01323 -0.31963 1 O -0.00206 -0.00607 0.54131 2 O -0.44819 0.00300 -0.66151 3 O 0.45077 0.00423 -0.66233 4 O -0.00643 -0.07626 -0.17990 5 O 0.00236 0.02558 0.46817 6 O 0.00761 0.01838 -0.04314 7 O -0.00615 0.01104 -0.03995 8 O -0.03228 -0.01589 0.08714 9 O -0.08914 0.02441 0.33598 10 O -0.06619 -0.01643 0.01804 11 O 0.03812 0.01616 0.04167 12 O -0.05545 0.09922 0.16225 13 O 0.51047 -0.29729 0.26818 14 O -0.00105 -0.00008 -0.32568 15 O -0.00046 0.00817 0.46644 16 O -0.44937 -0.00011 -0.66481 17 O 0.44685 -0.00019 -0.66394 18 O -0.01887 -0.07772 -0.12350 19 O -0.00066 -0.03144 0.43916 20 O -0.02513 -0.01340 -0.00452 21 O 0.02585 -0.01620 -0.01138 22 O 0.11170 0.27228 -0.02317 23 O -0.06195 -0.02412 -1.12414 24 O -0.00002 0.00101 -0.11848 25 O -0.00197 -0.00131 -0.08225 26 O 0.27127 0.04854 -0.07776 27 O -1.23889 -0.11826 0.85095 28 O 0.00048 0.01092 -0.32832 29 O 0.00061 -0.00986 0.44114 30 O -0.44981 -0.00343 -0.66338 31 O 0.44725 -0.00406 -0.66367 32 O -0.00491 0.11029 -0.12254 33 O 0.00105 -0.02406 0.40411 34 O -0.00937 -0.00979 -0.00874 35 O 0.00757 -0.00264 -0.01009 36 O 0.13547 -0.31635 0.15504 37 O -0.02576 -0.00040 -0.69270 38 O -0.02815 -0.00463 0.01432 39 O -0.00957 -0.03971 0.04285 40 O 0.17302 -0.01867 -0.30843 41 O 0.29726 0.28325 0.12159 42 O 0.00524 0.09276 0.15202 43 O -0.00219 0.00488 1.42437 44 O 0.00064 0.00405 1.42141 45 O 0.00127 -0.00730 1.41581 46 Ru 0.00039 -0.00296 1.63448 47 Ru 0.00067 -0.01027 -2.38723 48 Ru 0.00135 0.06391 -0.18412 49 Ru 0.00425 0.03215 -0.26964 50 Ru -0.02641 -0.04797 0.04629 51 Ru -0.00174 0.04629 -0.03815 52 Ru -0.11138 0.05437 -0.14144 53 Ru 0.14745 0.19107 0.22783 54 Ru -0.00110 0.00104 1.63527 55 Ru -0.00030 0.01119 -2.34596 56 Ru 0.00195 -0.08674 0.11599 57 Ru 0.01233 -0.06075 -0.29378 58 Ru 0.00846 0.05261 0.07434 59 Ru -0.02900 -0.02498 0.10076 60 Ru 0.00257 -0.09005 0.12440 61 Ru -0.00062 0.00152 1.63321 62 Ru 0.00371 0.00326 -2.38221 63 Ru -0.00311 0.01806 0.03331 64 Ru 0.00290 0.02784 -0.31722 65 Ru 0.01219 -0.04520 0.10445 66 Ru -0.00287 -0.05133 0.13263 67 Ru 0.07423 0.06920 0.12384 68 O 0.05812 -0.09558 -0.40942 69 O -0.15478 -0.02167 0.37091 70 Ti 0.11840 -0.07047 0.45635 71 Ti 0.02752 -0.05612 0.18394 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199814 0.011773 20.148955 ( 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 -0.011345 -0.014474 23.408139 ( 0.0000, 0.0000, 0.0000) 9 O 3.199759 -0.021528 22.770433 ( 0.0000, 0.0000, 0.0000) 10 O 1.245847 1.543616 21.426537 ( 0.0000, 0.0000, 0.0000) 11 O 5.148587 1.546894 21.427220 ( 0.0000, 0.0000, 0.0000) 12 O -0.012771 -0.033091 25.790718 ( 0.0000, 0.0000, 0.0000) 13 O 4.420900 1.607256 24.693640 ( 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 3.198294 3.087114 20.170482 ( 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 0.022116 3.109365 23.411360 ( 0.0000, 0.0000, 0.0000) 23 O 3.184343 3.117402 22.706794 ( 0.0000, 0.0000, 0.0000) 24 O 1.247806 4.650968 21.421261 ( 0.0000, 0.0000, 0.0000) 25 O 5.146935 4.651088 21.417130 ( 0.0000, 0.0000, 0.0000) 26 O 0.051773 3.149014 25.762678 ( 0.0000, 0.0000, 0.0000) 27 O 4.145099 4.668258 24.742900 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197581 6.214610 20.158222 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.026594 6.197746 23.392135 ( 0.0000, 0.0000, 0.0000) 37 O 3.188255 6.219386 22.655464 ( 0.0000, 0.0000, 0.0000) 38 O 1.247517 7.774173 21.407019 ( 0.0000, 0.0000, 0.0000) 39 O 5.146461 7.770135 21.408140 ( 0.0000, 0.0000, 0.0000) 40 O 0.052705 6.184336 25.993218 ( 0.0000, 0.0000, 0.0000) 41 O 4.421858 7.670605 24.755914 ( 0.0000, 0.0000, 0.0000) 42 O 1.947840 7.685899 24.749610 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000979 -0.006318 21.441639 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196838 1.499565 21.413234 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.155597 -0.016845 24.862028 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.013949 1.529002 24.692197 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000149 3.098336 21.447509 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197485 4.654724 21.342536 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.088499 4.729932 24.794790 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000983 6.214539 21.425656 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197657 7.819730 21.380964 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.012683 7.723031 24.749236 ( 0.0000, 0.0000, 0.0000) 68 O 3.181997 0.044404 26.583144 ( 0.0000, 0.0000, 0.0000) 69 O 1.954306 1.599730 24.689353 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.262743 6.318196 24.422257 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.279661 2.989182 24.465510 ( 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 19:44:29 -2.15 +inf -520.533237 3 1 iter: 2 19:45:27 -2.20 -2.45 -530.097261 35 1 iter: 3 19:46:24 -2.34 -1.64 -522.047987 3 1 iter: 4 19:47:22 -2.98 -1.99 -520.268280 4 1 iter: 5 19:48:19 -3.59 -2.94 -520.242377 3 1 iter: 6 19:49:16 -4.15 -3.23 -520.237072 3 1 iter: 7 19:50:13 -4.37 -2.98 -520.240458 2 1 iter: 8 19:51:11 -4.63 -2.92 -520.240265 3 1 iter: 9 19:52:08 -4.67 -3.29 -520.235581 2 1 iter: 10 19:53:05 -4.89 -3.43 -520.229412 3 1 iter: 11 19:54:02 -4.91 -3.43 -520.236746 2 1 iter: 12 19:55:00 -4.78 -3.50 -520.245777 3 1 iter: 13 19:55:57 -5.15 -3.17 -520.235653 2 1 iter: 14 19:56:54 -5.37 -3.58 -520.233061 2 1 iter: 15 19:57:52 -5.55 -3.81 -520.237367 2 1 iter: 16 19:58:49 -5.80 -3.51 -520.235352 2 1 iter: 17 19:59:46 -6.11 -3.56 -520.232215 2 1 iter: 18 20:00:43 -6.28 -4.10 -520.232742 2 1 iter: 19 20:01:41 -6.18 -4.03 -520.232261 2 1 iter: 20 20:02:38 -6.53 -4.18 -520.231492 2 1 iter: 21 20:03:35 -7.16 -4.34 -520.232270 2 1 iter: 22 20:04:33 -6.85 -4.29 -520.232196 2 1 iter: 23 20:05:30 -6.63 -4.15 -520.231077 2 1 iter: 24 20:06:28 -7.11 -4.41 -520.231249 2 1 iter: 25 20:07:26 -7.42 -4.54 -520.231452 2 1 Converged after 25 iterations. Dipole moment: (-71.059339, -45.778504, -0.087313) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +427.382089 Potential: -582.413770 External: +0.000000 XC: -387.213920 Entropy (-ST): -1.752479 Local: +22.890388 -------------------------- Free energy: -521.107691 Extrapolated: -520.231452 Dipole-layer corrected work functions: 5.681187, 5.946087 eV Fermi level: -5.81364 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.90749 0.47921 0 331 -5.85191 0.39635 0 332 -5.79508 0.30249 0 333 -5.74597 0.22466 1 330 -5.85183 0.39622 1 331 -5.82331 0.34944 1 332 -5.80040 0.31131 1 333 -5.75435 0.23731 Gap: 0.023 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=332, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00050 -0.01347 -0.32151 1 O -0.00223 -0.00541 0.53600 2 O -0.44883 0.00280 -0.66220 3 O 0.45122 0.00404 -0.66292 4 O -0.00516 -0.09117 -0.18034 5 O 0.00068 0.02169 0.47776 6 O 0.00937 0.01749 -0.04685 7 O -0.00797 0.00979 -0.04447 8 O -0.01821 -0.00531 0.06853 9 O -0.08308 0.01800 0.29759 10 O -0.06587 -0.02091 0.01788 11 O 0.04163 0.01013 0.04119 12 O -0.03726 0.11224 0.18943 13 O 0.49616 -0.43230 0.21570 14 O -0.00116 0.00058 -0.32623 15 O -0.00024 0.00834 0.46476 16 O -0.44995 -0.00005 -0.66528 17 O 0.44777 -0.00010 -0.66437 18 O -0.01753 -0.06455 -0.13057 19 O -0.00244 -0.03269 0.44201 20 O -0.02589 -0.01367 -0.00263 21 O 0.02640 -0.01620 -0.01051 22 O 0.08772 0.27282 -0.05064 23 O -0.04136 -0.03471 -1.03563 24 O -0.01351 0.00259 -0.12548 25 O 0.01083 0.00031 -0.08081 26 O 0.23718 0.00936 -0.04012 27 O -1.12928 -0.04502 0.80938 28 O 0.00037 0.01045 -0.32876 29 O 0.00070 -0.01100 0.43994 30 O -0.45029 -0.00324 -0.66395 31 O 0.44772 -0.00392 -0.66426 32 O -0.00491 0.11205 -0.10894 33 O -0.00158 -0.01875 0.41190 34 O -0.00730 -0.00919 -0.01261 35 O 0.00554 -0.00197 -0.01444 36 O 0.11900 -0.27849 0.15240 37 O -0.00505 0.00785 -0.70063 38 O -0.04151 -0.00293 0.02314 39 O 0.00523 -0.03866 0.05236 40 O 0.13980 0.00074 -0.32373 41 O 0.28422 0.32503 0.08099 42 O 0.05456 0.09672 0.10266 43 O -0.00217 0.00479 1.42365 44 O 0.00061 0.00370 1.41927 45 O 0.00137 -0.00677 1.41384 46 Ru 0.00028 -0.00275 1.63551 47 Ru 0.00071 -0.00809 -2.39256 48 Ru 0.00160 0.06153 -0.22115 49 Ru 0.00506 0.03563 -0.26705 50 Ru -0.02557 -0.04271 0.04901 51 Ru 0.00066 0.05997 -0.00979 52 Ru -0.02237 0.05169 -0.12096 53 Ru 0.12305 0.17435 0.23404 54 Ru -0.00112 0.00107 1.63565 55 Ru -0.00075 0.01068 -2.35079 56 Ru 0.00100 -0.09506 0.09314 57 Ru 0.01364 -0.06063 -0.29207 58 Ru 0.00760 0.04829 0.05870 59 Ru -0.02653 -0.03611 0.15567 60 Ru 0.02277 -0.09696 0.09708 61 Ru -0.00057 0.00122 1.63387 62 Ru 0.00358 0.00161 -2.38923 63 Ru -0.00333 0.02911 0.00411 64 Ru 0.00390 0.02425 -0.31357 65 Ru 0.01539 -0.04680 0.09914 66 Ru -0.00327 -0.04976 0.16603 67 Ru 0.06449 0.07976 0.12943 68 O 0.06131 -0.09035 -0.37093 69 O -0.08060 -0.08283 0.29556 70 Ti 0.03110 -0.12194 0.46211 71 Ti -0.05903 0.01146 0.23592 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199814 0.011436 20.146132 ( 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 -0.012040 -0.014775 23.410366 ( 0.0000, 0.0000, 0.0000) 9 O 3.198247 -0.020759 22.777858 ( 0.0000, 0.0000, 0.0000) 10 O 1.244646 1.543436 21.427028 ( 0.0000, 0.0000, 0.0000) 11 O 5.149129 1.547377 21.428186 ( 0.0000, 0.0000, 0.0000) 12 O -0.013817 -0.031465 25.794607 ( 0.0000, 0.0000, 0.0000) 13 O 4.427564 1.608984 24.701071 ( 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 3.197908 3.084960 20.168990 ( 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 0.025186 3.116350 23.412083 ( 0.0000, 0.0000, 0.0000) 23 O 3.182738 3.117585 22.695208 ( 0.0000, 0.0000, 0.0000) 24 O 1.248416 4.651130 21.419317 ( 0.0000, 0.0000, 0.0000) 25 O 5.146137 4.651117 21.415692 ( 0.0000, 0.0000, 0.0000) 26 O 0.058249 3.151129 25.760730 ( 0.0000, 0.0000, 0.0000) 27 O 4.110180 4.662681 24.761597 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197471 6.216327 20.156702 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.030295 6.190151 23.395771 ( 0.0000, 0.0000, 0.0000) 37 O 3.187510 6.218764 22.653832 ( 0.0000, 0.0000, 0.0000) 38 O 1.247448 7.773914 21.407336 ( 0.0000, 0.0000, 0.0000) 39 O 5.145713 7.769162 21.409061 ( 0.0000, 0.0000, 0.0000) 40 O 0.057046 6.183306 25.987027 ( 0.0000, 0.0000, 0.0000) 41 O 4.426229 7.671424 24.759075 ( 0.0000, 0.0000, 0.0000) 42 O 1.947004 7.684600 24.754265 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001535 -0.007069 21.442524 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196577 1.497691 21.409782 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.153474 -0.016390 24.856230 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.016725 1.530072 24.694499 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000225 3.099209 21.448465 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197023 4.655392 21.338161 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.095063 4.727664 24.797587 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000914 6.213886 21.427415 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197431 7.820243 21.379057 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.014555 7.727229 24.750410 ( 0.0000, 0.0000, 0.0000) 68 O 3.183324 0.041823 26.577262 ( 0.0000, 0.0000, 0.0000) 69 O 1.952835 1.605735 24.698510 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.267189 6.323248 24.421797 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.284034 2.979506 24.456598 ( 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 20:09:38 -2.16 +inf -521.568595 4 1 iter: 2 20:10:36 -1.45 -2.13 -595.394688 36 1 iter: 3 20:11:33 -1.67 -1.22 -520.707910 36 1 iter: 4 20:12:30 -2.44 -2.31 -520.540801 3 1 iter: 5 20:13:28 -3.25 -2.44 -520.368855 3 1 iter: 6 20:14:25 -3.65 -2.79 -520.350528 3 1 iter: 7 20:15:22 -3.58 -2.97 -520.326388 3 1 iter: 8 20:16:20 -3.90 -3.18 -520.350919 3 1 iter: 9 20:17:17 -4.21 -2.69 -520.325460 3 1 iter: 10 20:18:15 -4.43 -2.94 -520.322897 2 1 iter: 11 20:19:12 -4.90 -3.46 -520.320170 2 1 iter: 12 20:20:10 -4.85 -3.30 -520.318307 3 1 iter: 13 20:21:07 -4.68 -3.42 -520.327435 3 1 iter: 14 20:22:04 -4.85 -3.42 -520.327693 3 1 iter: 15 20:23:01 -5.55 -3.36 -520.324161 2 1 iter: 16 20:23:58 -5.57 -3.55 -520.323716 2 1 iter: 17 20:24:55 -5.58 -3.65 -520.323551 2 1 iter: 18 20:25:52 -5.78 -3.64 -520.319083 2 1 iter: 19 20:26:50 -6.55 -3.86 -520.320213 2 1 iter: 20 20:27:47 -6.63 -4.17 -520.320340 2 1 iter: 21 20:28:45 -6.76 -4.28 -520.320616 2 1 iter: 22 20:29:42 -6.85 -4.29 -520.319949 2 1 iter: 23 20:30:39 -7.23 -4.32 -520.320414 2 1 iter: 24 20:31:37 -7.21 -4.49 -520.320444 2 1 iter: 25 20:32:34 -7.02 -4.55 -520.319379 2 1 iter: 26 20:33:31 -7.17 -3.99 -520.320238 2 1 iter: 27 20:34:28 -7.48 -4.58 -520.320396 2 1 Converged after 27 iterations. Dipole moment: (-72.121370, -45.742540, -0.089274) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +429.311621 Potential: -584.101224 External: +0.000000 XC: -387.553830 Entropy (-ST): -1.749293 Local: +22.897684 -------------------------- Free energy: -521.195042 Extrapolated: -520.320396 Dipole-layer corrected work functions: 5.681042, 5.951890 eV Fermi level: -5.81647 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.91061 0.47959 0 331 -5.85448 0.39593 0 332 -5.79460 0.29703 0 333 -5.74813 0.22367 1 330 -5.85157 0.39125 1 331 -5.82463 0.34693 1 332 -5.80476 0.31384 1 333 -5.76000 0.24164 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=332, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00067 -0.01373 -0.32226 1 O -0.00233 -0.00483 0.53037 2 O -0.44884 0.00257 -0.66234 3 O 0.45104 0.00380 -0.66294 4 O -0.00334 -0.10164 -0.17541 5 O -0.00114 0.01754 0.48928 6 O 0.01195 0.01647 -0.04905 7 O -0.01068 0.00851 -0.04745 8 O -0.00362 -0.00204 0.05529 9 O -0.08276 0.02430 0.27210 10 O -0.06217 -0.02327 0.01808 11 O 0.04179 0.00525 0.04104 12 O -0.02235 0.12694 0.22110 13 O 0.45264 -0.50076 0.16477 14 O -0.00127 0.00115 -0.32578 15 O -0.00003 0.00867 0.46379 16 O -0.44993 -0.00001 -0.66519 17 O 0.44808 -0.00002 -0.66420 18 O -0.01597 -0.05221 -0.13025 19 O -0.00400 -0.03482 0.44541 20 O -0.02569 -0.01369 0.00026 21 O 0.02595 -0.01595 -0.00837 22 O 0.06405 0.27837 -0.05500 23 O 0.00035 -0.06829 -0.98494 24 O -0.02170 0.00501 -0.12913 25 O 0.01887 0.00237 -0.07926 26 O 0.20261 -0.01278 -0.00879 27 O -1.13058 -0.02828 0.80039 28 O 0.00015 0.00977 -0.32818 29 O 0.00075 -0.01202 0.43938 30 O -0.45017 -0.00301 -0.66396 31 O 0.44768 -0.00372 -0.66425 32 O -0.00504 0.11204 -0.09213 33 O -0.00392 -0.01375 0.42005 34 O -0.00427 -0.00879 -0.01548 35 O 0.00252 -0.00154 -0.01771 36 O 0.06992 -0.24465 0.11438 37 O 0.01389 0.01286 -0.68315 38 O -0.05094 -0.00238 0.03268 39 O 0.01704 -0.03762 0.06256 40 O 0.10966 0.01175 -0.30804 41 O 0.26369 0.34715 0.04322 42 O 0.10006 0.09008 0.06136 43 O -0.00207 0.00465 1.42682 44 O 0.00054 0.00344 1.42062 45 O 0.00141 -0.00626 1.41547 46 Ru 0.00016 -0.00257 1.63483 47 Ru 0.00074 -0.00597 -2.39246 48 Ru 0.00183 0.05886 -0.25314 49 Ru 0.00597 0.03861 -0.26158 50 Ru -0.02352 -0.03587 0.05042 51 Ru 0.00116 0.06951 0.00744 52 Ru 0.06093 0.04439 -0.07389 53 Ru 0.10338 0.14813 0.23929 54 Ru -0.00115 0.00108 1.63435 55 Ru -0.00106 0.01011 -2.35038 56 Ru 0.00005 -0.10347 0.07362 57 Ru 0.01491 -0.05997 -0.28756 58 Ru 0.00677 0.04442 0.04147 59 Ru -0.02438 -0.04219 0.18862 60 Ru 0.04488 -0.10368 0.08801 61 Ru -0.00053 0.00096 1.63287 62 Ru 0.00335 0.00003 -2.39044 63 Ru -0.00353 0.04008 -0.01913 64 Ru 0.00497 0.02112 -0.30661 65 Ru 0.01717 -0.04726 0.09149 66 Ru -0.00462 -0.04785 0.18351 67 Ru 0.05458 0.09827 0.14229 68 O 0.05893 -0.08908 -0.33507 69 O -0.01794 -0.13968 0.23306 70 Ti -0.04355 -0.16790 0.46155 71 Ti -0.13706 0.11327 0.29636 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199836 0.010941 20.143332 ( 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 -0.012552 -0.015038 23.412431 ( 0.0000, 0.0000, 0.0000) 9 O 3.196728 -0.019913 22.784972 ( 0.0000, 0.0000, 0.0000) 10 O 1.243485 1.543222 21.427520 ( 0.0000, 0.0000, 0.0000) 11 O 5.149677 1.547799 21.429154 ( 0.0000, 0.0000, 0.0000) 12 O -0.014687 -0.029625 25.798914 ( 0.0000, 0.0000, 0.0000) 13 O 4.433747 1.609728 24.707855 ( 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 3.197540 3.082970 20.167479 ( 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 0.027962 3.123426 23.412724 ( 0.0000, 0.0000, 0.0000) 23 O 3.181673 3.117329 22.683913 ( 0.0000, 0.0000, 0.0000) 24 O 1.248918 4.651324 21.417301 ( 0.0000, 0.0000, 0.0000) 25 O 5.145446 4.651174 21.414254 ( 0.0000, 0.0000, 0.0000) 26 O 0.064304 3.152955 25.759144 ( 0.0000, 0.0000, 0.0000) 27 O 4.075223 4.657314 24.780283 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197361 6.218056 20.155371 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.033344 6.182978 23.398898 ( 0.0000, 0.0000, 0.0000) 37 O 3.187005 6.218226 22.652061 ( 0.0000, 0.0000, 0.0000) 38 O 1.247250 7.773665 21.407775 ( 0.0000, 0.0000, 0.0000) 39 O 5.145122 7.768200 21.410114 ( 0.0000, 0.0000, 0.0000) 40 O 0.061000 6.182426 25.980988 ( 0.0000, 0.0000, 0.0000) 41 O 4.430409 7.672631 24.761748 ( 0.0000, 0.0000, 0.0000) 42 O 1.946723 7.683282 24.758400 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002066 -0.007744 21.443431 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196326 1.496008 21.406598 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.152382 -0.016011 24.851128 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019282 1.530922 24.696950 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000289 3.100050 21.449234 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196588 4.655964 21.334335 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.101755 4.725300 24.800297 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000821 6.213213 21.429111 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197189 7.820722 21.377504 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.016319 7.731589 24.751791 ( 0.0000, 0.0000, 0.0000) 68 O 3.184630 0.039245 26.571686 ( 0.0000, 0.0000, 0.0000) 69 O 1.952081 1.610910 24.706878 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.270702 6.327608 24.421567 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.287461 2.971246 24.448684 ( 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 20:36:41 -2.22 +inf -521.191559 4 1 iter: 2 20:37:39 -1.65 -2.23 -570.207288 35 1 iter: 3 20:38:36 -1.85 -1.32 -520.990322 35 1 iter: 4 20:39:33 -2.54 -2.23 -520.529438 3 1 iter: 5 20:40:30 -3.52 -2.63 -520.431792 3 1 iter: 6 20:41:27 -3.90 -2.86 -520.416361 2 1 iter: 7 20:42:25 -3.80 -3.03 -520.401127 3 1 iter: 8 20:43:22 -4.15 -3.19 -520.398976 2 1 iter: 9 20:44:19 -4.21 -3.06 -520.427416 2 1 iter: 10 20:45:16 -4.62 -2.96 -520.404967 3 1 iter: 11 20:46:14 -4.93 -3.26 -520.404354 3 1 iter: 12 20:47:11 -4.68 -3.33 -520.398131 3 1 iter: 13 20:48:08 -4.65 -3.69 -520.408653 2 1 iter: 14 20:49:06 -5.15 -3.30 -520.399845 2 1 iter: 15 20:50:03 -5.28 -3.84 -520.400058 3 1 iter: 16 20:51:00 -5.88 -3.97 -520.400571 2 1 iter: 17 20:51:57 -6.04 -3.86 -520.399326 2 1 iter: 18 20:52:54 -6.31 -4.14 -520.398753 2 1 iter: 19 20:53:51 -6.71 -4.12 -520.399788 2 1 iter: 20 20:54:48 -6.72 -4.21 -520.398650 2 1 iter: 21 20:55:46 -7.21 -4.31 -520.399359 2 1 iter: 22 20:56:43 -6.95 -4.40 -520.399127 2 1 iter: 23 20:57:41 -7.11 -4.72 -520.399234 2 1 iter: 24 20:58:38 -7.28 -4.69 -520.399287 2 1 iter: 25 20:59:35 -7.75 -4.57 -520.399051 2 1 Converged after 25 iterations. Dipole moment: (-73.087948, -45.718141, -0.090779) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +430.699060 Potential: -585.310062 External: +0.000000 XC: -387.817002 Entropy (-ST): -1.745988 Local: +22.901948 -------------------------- Free energy: -521.272045 Extrapolated: -520.399051 Dipole-layer corrected work functions: 5.681131, 5.956548 eV Fermi level: -5.81884 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.91313 0.47979 0 331 -5.85625 0.39496 0 332 -5.79488 0.29359 0 333 -5.74978 0.22260 1 330 -5.85186 0.38787 1 331 -5.82509 0.34375 1 332 -5.80881 0.31664 1 333 -5.76588 0.24707 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=332, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00081 -0.01407 -0.32334 1 O -0.00241 -0.00429 0.52536 2 O -0.44848 0.00238 -0.66289 3 O 0.45049 0.00359 -0.66337 4 O -0.00156 -0.11398 -0.15714 5 O -0.00282 0.01361 0.49990 6 O 0.01360 0.01553 -0.05230 7 O -0.01255 0.00733 -0.05150 8 O 0.01231 0.00839 0.03081 9 O -0.07454 0.02718 0.20522 10 O -0.05578 -0.02361 0.01789 11 O 0.04004 0.00049 0.03834 12 O -0.00903 0.14185 0.24916 13 O 0.41491 -0.54014 0.11553 14 O -0.00135 0.00172 -0.32570 15 O 0.00011 0.00896 0.46323 16 O -0.44959 0.00004 -0.66551 17 O 0.44801 0.00004 -0.66447 18 O -0.01262 -0.03173 -0.12499 19 O -0.00555 -0.03771 0.44736 20 O -0.02643 -0.01356 0.00170 21 O 0.02646 -0.01553 -0.00758 22 O 0.03709 0.22445 -0.04232 23 O 0.04208 -0.10951 -0.90076 24 O -0.02794 0.00670 -0.12555 25 O 0.02329 0.00362 -0.07676 26 O 0.17334 -0.03289 0.02855 27 O -0.92155 0.03060 0.69222 28 O -0.00007 0.00900 -0.32801 29 O 0.00075 -0.01283 0.43923 30 O -0.44968 -0.00282 -0.66440 31 O 0.44734 -0.00356 -0.66469 32 O -0.00476 0.10771 -0.07703 33 O -0.00591 -0.00887 0.42792 34 O -0.00203 -0.00865 -0.01969 35 O 0.00029 -0.00139 -0.02230 36 O 0.03568 -0.22267 0.10619 37 O 0.03130 0.01515 -0.65130 38 O -0.05852 -0.00256 0.04028 39 O 0.03036 -0.03409 0.06698 40 O 0.08120 0.03288 -0.28836 41 O 0.23222 0.36284 0.00678 42 O 0.14469 0.07902 0.01645 43 O -0.00194 0.00440 1.42885 44 O 0.00045 0.00324 1.42082 45 O 0.00141 -0.00570 1.41597 46 Ru 0.00004 -0.00240 1.63500 47 Ru 0.00074 -0.00379 -2.39361 48 Ru 0.00212 0.05549 -0.28655 49 Ru 0.00694 0.04137 -0.25862 50 Ru -0.02246 -0.03036 0.05178 51 Ru 0.00153 0.06494 0.02078 52 Ru 0.12559 0.04019 -0.05065 53 Ru 0.09176 0.12316 0.23506 54 Ru -0.00117 0.00114 1.63407 55 Ru -0.00124 0.00941 -2.35125 56 Ru -0.00077 -0.11108 0.05334 57 Ru 0.01605 -0.05877 -0.28554 58 Ru 0.00566 0.04195 0.02707 59 Ru -0.02085 -0.04456 0.20343 60 Ru 0.08165 -0.10478 0.06915 61 Ru -0.00050 0.00069 1.63291 62 Ru 0.00306 -0.00152 -2.39272 63 Ru -0.00368 0.05064 -0.04118 64 Ru 0.00597 0.01807 -0.30166 65 Ru 0.01706 -0.04565 0.08396 66 Ru -0.00603 -0.03843 0.19628 67 Ru 0.05102 0.11762 0.14727 68 O 0.05495 -0.08204 -0.28676 69 O 0.03247 -0.18465 0.18068 70 Ti -0.12364 -0.20027 0.45233 71 Ti -0.22750 0.19008 0.31580 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199881 0.010053 20.140403 ( 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 -0.012843 -0.015149 23.414288 ( 0.0000, 0.0000, 0.0000) 9 O 3.195141 -0.018953 22.791746 ( 0.0000, 0.0000, 0.0000) 10 O 1.242273 1.542956 21.428061 ( 0.0000, 0.0000, 0.0000) 11 O 5.150288 1.548174 21.430188 ( 0.0000, 0.0000, 0.0000) 12 O -0.015434 -0.027245 25.804215 ( 0.0000, 0.0000, 0.0000) 13 O 4.440365 1.609081 24.714442 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197184 3.081144 20.165769 ( 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 0.030547 3.130368 23.413507 ( 0.0000, 0.0000, 0.0000) 23 O 3.181225 3.116292 22.671668 ( 0.0000, 0.0000, 0.0000) 24 O 1.249313 4.651562 21.415034 ( 0.0000, 0.0000, 0.0000) 25 O 5.144818 4.651259 21.412651 ( 0.0000, 0.0000, 0.0000) 26 O 0.070516 3.154528 25.758024 ( 0.0000, 0.0000, 0.0000) 27 O 4.040373 4.652611 24.799345 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197242 6.219969 20.154057 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.036093 6.175421 23.402219 ( 0.0000, 0.0000, 0.0000) 37 O 3.186768 6.217736 22.649380 ( 0.0000, 0.0000, 0.0000) 38 O 1.246842 7.773399 21.408401 ( 0.0000, 0.0000, 0.0000) 39 O 5.144746 7.767190 21.411378 ( 0.0000, 0.0000, 0.0000) 40 O 0.064856 6.181874 25.974466 ( 0.0000, 0.0000, 0.0000) 41 O 4.434736 7.674741 24.764030 ( 0.0000, 0.0000, 0.0000) 42 O 1.947249 7.681909 24.762124 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002643 -0.008431 21.444482 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196072 1.494321 21.403520 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.152304 -0.015598 24.846111 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.021970 1.531746 24.699872 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000346 3.100974 21.449909 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196155 4.656452 21.330933 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.109296 4.722644 24.802989 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000700 6.212452 21.430937 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196905 7.821254 21.376467 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.018219 7.736544 24.753557 ( 0.0000, 0.0000, 0.0000) 68 O 3.186034 0.036512 26.565973 ( 0.0000, 0.0000, 0.0000) 69 O 1.951973 1.615338 24.715181 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.273073 6.331345 24.422067 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.289471 2.964041 24.441290 ( 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 21:01:50 -2.22 +inf -521.196507 3 1 iter: 2 21:02:47 -1.69 -2.25 -567.190610 37 1 iter: 3 21:03:45 -1.88 -1.33 -520.981039 36 1 iter: 4 21:04:42 -2.58 -2.26 -520.591987 3 1 iter: 5 21:05:40 -3.55 -2.66 -520.502646 3 1 iter: 6 21:06:37 -3.94 -2.92 -520.490411 2 1 iter: 7 21:07:34 -3.88 -3.07 -520.477796 3 1 iter: 8 21:08:32 -4.17 -3.14 -520.475741 2 1 iter: 9 21:09:29 -4.13 -3.19 -520.547856 2 1 iter: 10 21:10:26 -4.49 -2.73 -520.484959 3 1 iter: 11 21:11:24 -5.03 -3.34 -520.481395 3 1 iter: 12 21:12:21 -4.73 -3.31 -520.474786 3 1 iter: 13 21:13:18 -4.66 -3.64 -520.486456 2 1 iter: 14 21:14:16 -5.10 -3.28 -520.475990 2 1 iter: 15 21:15:13 -5.35 -3.97 -520.477472 2 1 iter: 16 21:16:10 -5.80 -3.93 -520.477521 2 1 iter: 17 21:17:08 -6.21 -3.86 -520.476444 2 1 iter: 18 21:18:05 -6.39 -4.07 -520.475619 2 1 iter: 19 21:19:02 -6.77 -4.19 -520.477131 2 1 iter: 20 21:20:00 -6.74 -4.12 -520.476102 2 1 iter: 21 21:20:57 -6.94 -4.45 -520.475696 2 1 iter: 22 21:21:54 -6.95 -4.27 -520.476668 2 1 iter: 23 21:22:52 -7.03 -4.26 -520.476212 2 1 iter: 24 21:23:49 -7.22 -4.73 -520.476113 2 1 iter: 25 21:24:46 -7.61 -4.79 -520.476114 2 1 Converged after 25 iterations. Dipole moment: (-74.059104, -45.718331, -0.092035) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +431.891518 Potential: -586.368769 External: +0.000000 XC: -388.027211 Entropy (-ST): -1.741973 Local: +22.899335 -------------------------- Free energy: -521.347101 Extrapolated: -520.476114 Dipole-layer corrected work functions: 5.681601, 5.960828 eV Fermi level: -5.82121 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.91534 0.47957 0 331 -5.85779 0.39362 0 332 -5.79633 0.29206 0 333 -5.75137 0.22143 1 330 -5.85323 0.38623 1 331 -5.82552 0.34052 1 332 -5.81301 0.31967 1 333 -5.77233 0.25344 Gap: 0.013 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=332, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00102 -0.01425 -0.32425 1 O -0.00248 -0.00359 0.52038 2 O -0.44834 0.00219 -0.66334 3 O 0.45017 0.00334 -0.66372 4 O -0.00045 -0.12633 -0.14211 5 O -0.00481 0.00918 0.51095 6 O 0.01546 0.01454 -0.05517 7 O -0.01468 0.00613 -0.05518 8 O 0.02830 0.00874 0.02413 9 O -0.06855 0.02029 0.18488 10 O -0.05068 -0.02393 0.01856 11 O 0.03822 -0.00342 0.03657 12 O -0.00607 0.14727 0.25007 13 O 0.35706 -0.50295 0.07272 14 O -0.00151 0.00214 -0.32545 15 O 0.00019 0.00936 0.46337 16 O -0.44950 0.00006 -0.66575 17 O 0.44820 0.00007 -0.66465 18 O -0.00986 -0.01948 -0.12112 19 O -0.00686 -0.04081 0.44888 20 O -0.02677 -0.01323 0.00333 21 O 0.02656 -0.01491 -0.00655 22 O 0.01665 0.18169 -0.02230 23 O 0.04580 -0.12848 -0.72619 24 O -0.02976 0.00839 -0.12338 25 O 0.02529 0.00470 -0.07650 26 O 0.16064 -0.04027 0.06724 27 O -0.95409 0.03673 0.69820 28 O -0.00034 0.00801 -0.32766 29 O 0.00070 -0.01365 0.44013 30 O -0.44941 -0.00260 -0.66477 31 O 0.44730 -0.00333 -0.66504 32 O -0.00473 0.10608 -0.06235 33 O -0.00758 -0.00423 0.43458 34 O 0.00063 -0.00877 -0.02417 35 O -0.00241 -0.00152 -0.02716 36 O 0.00960 -0.22073 0.11878 37 O 0.04378 0.01558 -0.59234 38 O -0.06398 -0.00349 0.04950 39 O 0.04034 -0.03106 0.07250 40 O 0.05562 0.04973 -0.29069 41 O 0.19822 0.35006 -0.02461 42 O 0.17411 0.07403 -0.01218 43 O -0.00177 0.00415 1.42886 44 O 0.00036 0.00300 1.41891 45 O 0.00135 -0.00506 1.41446 46 Ru -0.00009 -0.00217 1.63475 47 Ru 0.00071 -0.00138 -2.39705 48 Ru 0.00256 0.05088 -0.31865 49 Ru 0.00815 0.04366 -0.25518 50 Ru -0.01947 -0.02132 0.04992 51 Ru 0.00163 0.06170 0.02339 52 Ru 0.19459 0.03338 -0.01662 53 Ru 0.07566 0.09164 0.22711 54 Ru -0.00118 0.00116 1.63340 55 Ru -0.00129 0.00853 -2.35425 56 Ru -0.00146 -0.11854 0.03298 57 Ru 0.01715 -0.05677 -0.28277 58 Ru 0.00283 0.03657 0.01324 59 Ru -0.01605 -0.04547 0.20702 60 Ru 0.12165 -0.09843 0.05455 61 Ru -0.00048 0.00038 1.63256 62 Ru 0.00271 -0.00319 -2.39703 63 Ru -0.00367 0.06150 -0.06119 64 Ru 0.00717 0.01506 -0.29569 65 Ru 0.01447 -0.04418 0.07321 66 Ru -0.00713 -0.03611 0.19569 67 Ru 0.04471 0.13123 0.14766 68 O 0.04969 -0.07052 -0.23775 69 O 0.08799 -0.17718 0.12739 70 Ti -0.17271 -0.22542 0.42394 71 Ti -0.27084 0.24435 0.31972 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199933 0.008973 20.137618 ( 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 -0.012946 -0.015259 23.416057 ( 0.0000, 0.0000, 0.0000) 9 O 3.193620 -0.018101 22.798249 ( 0.0000, 0.0000, 0.0000) 10 O 1.241118 1.542680 21.428603 ( 0.0000, 0.0000, 0.0000) 11 O 5.150884 1.548499 21.431195 ( 0.0000, 0.0000, 0.0000) 12 O -0.016165 -0.024789 25.809478 ( 0.0000, 0.0000, 0.0000) 13 O 4.446429 1.608662 24.720463 ( 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 3.196862 3.079486 20.164069 ( 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 0.032872 3.136726 23.414484 ( 0.0000, 0.0000, 0.0000) 23 O 3.180802 3.115030 22.661054 ( 0.0000, 0.0000, 0.0000) 24 O 1.249672 4.651816 21.412774 ( 0.0000, 0.0000, 0.0000) 25 O 5.144235 4.651355 21.411037 ( 0.0000, 0.0000, 0.0000) 26 O 0.076564 3.155980 25.757346 ( 0.0000, 0.0000, 0.0000) 27 O 4.005521 4.648080 24.818445 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197125 6.221876 20.152874 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.038506 6.167915 23.405688 ( 0.0000, 0.0000, 0.0000) 37 O 3.186678 6.217279 22.646840 ( 0.0000, 0.0000, 0.0000) 38 O 1.246356 7.773129 21.409130 ( 0.0000, 0.0000, 0.0000) 39 O 5.144506 7.766224 21.412698 ( 0.0000, 0.0000, 0.0000) 40 O 0.068381 6.181550 25.967885 ( 0.0000, 0.0000, 0.0000) 41 O 4.438737 7.676874 24.765920 ( 0.0000, 0.0000, 0.0000) 42 O 1.948108 7.680614 24.765475 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003183 -0.009023 21.445511 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195827 1.492714 21.400581 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.152989 -0.015235 24.841634 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.024491 1.532354 24.702800 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000369 3.101848 21.450464 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195779 4.656888 21.327826 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.117005 4.720087 24.805506 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000607 6.211696 21.432663 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196614 7.821730 21.375631 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.020046 7.741506 24.755373 ( 0.0000, 0.0000, 0.0000) 68 O 3.187374 0.033939 26.560692 ( 0.0000, 0.0000, 0.0000) 69 O 1.952409 1.619650 24.722801 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.274847 6.334549 24.422634 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.290941 2.957752 24.434403 ( 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 21:27:01 -2.24 +inf -521.784747 4 1 iter: 2 21:27:58 -1.45 -2.11 -599.977455 36 1 iter: 3 21:28:56 -1.67 -1.21 -520.715178 35 1 iter: 4 21:29:53 -2.51 -2.50 -520.627785 3 1 iter: 5 21:30:50 -3.05 -2.66 -520.571757 3 1 iter: 6 21:31:48 -3.51 -2.89 -520.567235 3 1 iter: 7 21:32:45 -3.65 -3.05 -520.546096 3 1 iter: 8 21:33:43 -3.86 -3.27 -520.552857 3 1 iter: 9 21:34:41 -4.21 -2.85 -520.543569 2 1 iter: 10 21:35:38 -4.54 -3.18 -520.545142 2 1 iter: 11 21:36:35 -4.83 -3.54 -520.542416 2 1 iter: 12 21:37:33 -4.62 -3.21 -520.548600 3 1 iter: 13 21:38:30 -4.81 -3.36 -520.549366 3 1 iter: 14 21:39:27 -5.11 -3.54 -520.550019 3 1 iter: 15 21:40:25 -5.68 -3.41 -520.546310 2 1 iter: 16 21:41:23 -5.64 -3.67 -520.546513 2 1 iter: 17 21:42:20 -5.69 -3.75 -520.545776 2 1 iter: 18 21:43:17 -5.93 -3.80 -520.542739 2 1 iter: 19 21:44:21 -6.72 -3.99 -520.543628 2 1 iter: 20 21:45:19 -6.73 -4.24 -520.543590 2 1 iter: 21 21:46:16 -6.91 -4.25 -520.543723 2 1 iter: 22 21:47:13 -6.88 -4.33 -520.543198 2 1 iter: 23 21:48:11 -7.22 -4.34 -520.543551 2 1 iter: 24 21:49:08 -7.23 -4.52 -520.543549 2 1 iter: 25 21:50:06 -7.25 -4.63 -520.543111 2 1 iter: 26 21:51:03 -7.35 -4.25 -520.543730 2 1 iter: 27 21:52:00 -7.61 -4.60 -520.543905 2 1 Converged after 27 iterations. Dipole moment: (-74.960982, -45.709545, -0.094065) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +432.972971 Potential: -587.330597 External: +0.000000 XC: -388.218015 Entropy (-ST): -1.736309 Local: +22.899891 -------------------------- Free energy: -521.412059 Extrapolated: -520.543905 Dipole-layer corrected work functions: 5.680784, 5.966170 eV Fermi level: -5.82348 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.91833 0.48055 0 331 -5.85933 0.39245 0 332 -5.79798 0.29107 0 333 -5.75296 0.22044 1 330 -5.85570 0.38658 1 331 -5.82706 0.33930 1 332 -5.81594 0.32078 1 333 -5.77775 0.25842 Gap: 0.011 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=332, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00129 -0.01436 -0.32457 1 O -0.00255 -0.00299 0.51458 2 O -0.44810 0.00193 -0.66298 3 O 0.44979 0.00303 -0.66326 4 O -0.00054 -0.13640 -0.12167 5 O -0.00673 0.00487 0.52230 6 O 0.01741 0.01345 -0.05683 7 O -0.01693 0.00488 -0.05768 8 O 0.04403 0.00636 0.01997 9 O -0.06661 0.01480 0.17633 10 O -0.04585 -0.02462 0.02063 11 O 0.03616 -0.00703 0.03653 12 O -0.01107 0.14754 0.25857 13 O 0.28203 -0.48427 0.00800 14 O -0.00164 0.00256 -0.32465 15 O 0.00021 0.00978 0.46264 16 O -0.44940 0.00013 -0.66522 17 O 0.44834 0.00013 -0.66407 18 O -0.00734 -0.00705 -0.11683 19 O -0.00800 -0.04412 0.45085 20 O -0.02698 -0.01281 0.00569 21 O 0.02655 -0.01422 -0.00466 22 O 0.00683 0.16675 -0.01050 23 O 0.08091 -0.12017 -0.58430 24 O -0.03017 0.00812 -0.12333 25 O 0.02494 0.00459 -0.07577 26 O 0.13992 -0.04241 0.10886 27 O -0.88202 0.09497 0.66930 28 O -0.00066 0.00693 -0.32695 29 O 0.00061 -0.01424 0.44040 30 O -0.44905 -0.00236 -0.66431 31 O 0.44721 -0.00308 -0.66456 32 O -0.00427 0.10208 -0.04934 33 O -0.00899 0.00036 0.44104 34 O 0.00356 -0.00892 -0.02784 35 O -0.00538 -0.00170 -0.03123 36 O -0.01017 -0.18140 0.12200 37 O 0.05301 0.01400 -0.54132 38 O -0.06830 -0.00468 0.05906 39 O 0.04893 -0.02763 0.07808 40 O 0.03738 0.06135 -0.31277 41 O 0.17534 0.32793 -0.05418 42 O 0.19847 0.07593 -0.04333 43 O -0.00158 0.00380 1.43475 44 O 0.00025 0.00292 1.42268 45 O 0.00127 -0.00444 1.41860 46 Ru -0.00022 -0.00204 1.63462 47 Ru 0.00063 0.00056 -2.39439 48 Ru 0.00309 0.04598 -0.34734 49 Ru 0.00936 0.04553 -0.24989 50 Ru -0.01614 -0.01337 0.05105 51 Ru 0.00112 0.05106 0.02854 52 Ru 0.24756 0.03193 0.01662 53 Ru 0.06537 0.06632 0.21913 54 Ru -0.00119 0.00121 1.63293 55 Ru -0.00129 0.00775 -2.35154 56 Ru -0.00197 -0.12543 0.01602 57 Ru 0.01810 -0.05463 -0.27799 58 Ru -0.00076 0.02999 0.00523 59 Ru -0.01095 -0.04696 0.20827 60 Ru 0.15038 -0.09325 0.04217 61 Ru -0.00047 0.00018 1.63241 62 Ru 0.00231 -0.00453 -2.39518 63 Ru -0.00362 0.07158 -0.07706 64 Ru 0.00839 0.01247 -0.28774 65 Ru 0.01082 -0.04161 0.06528 66 Ru -0.00801 -0.02831 0.19522 67 Ru 0.03717 0.13915 0.15100 68 O 0.05043 -0.05084 -0.18501 69 O 0.14076 -0.18532 0.05158 70 Ti -0.20945 -0.24329 0.39628 71 Ti -0.31010 0.27888 0.32342 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199979 0.007615 20.134934 ( 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 -0.012822 -0.015403 23.417817 ( 0.0000, 0.0000, 0.0000) 9 O 3.192038 -0.017311 22.804880 ( 0.0000, 0.0000, 0.0000) 10 O 1.239965 1.542369 21.429196 ( 0.0000, 0.0000, 0.0000) 11 O 5.151495 1.548777 21.432245 ( 0.0000, 0.0000, 0.0000) 12 O -0.017008 -0.022173 25.815105 ( 0.0000, 0.0000, 0.0000) 13 O 4.451935 1.607930 24.725705 ( 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 3.196560 3.077972 20.162280 ( 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 0.035124 3.143106 23.415577 ( 0.0000, 0.0000, 0.0000) 23 O 3.180908 3.113803 22.651208 ( 0.0000, 0.0000, 0.0000) 24 O 1.250002 4.652070 21.410365 ( 0.0000, 0.0000, 0.0000) 25 O 5.143665 4.651452 21.409335 ( 0.0000, 0.0000, 0.0000) 26 O 0.082541 3.157384 25.757250 ( 0.0000, 0.0000, 0.0000) 27 O 3.970778 4.644430 24.837928 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197010 6.223847 20.151760 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.040691 6.160713 23.409331 ( 0.0000, 0.0000, 0.0000) 37 O 3.186734 6.216826 22.644035 ( 0.0000, 0.0000, 0.0000) 38 O 1.245748 7.772840 21.410032 ( 0.0000, 0.0000, 0.0000) 39 O 5.144417 7.765270 21.414162 ( 0.0000, 0.0000, 0.0000) 40 O 0.071754 6.181430 25.960621 ( 0.0000, 0.0000, 0.0000) 41 O 4.442727 7.679128 24.767416 ( 0.0000, 0.0000, 0.0000) 42 O 1.949409 7.679495 24.768434 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003701 -0.009548 21.446614 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195579 1.491064 21.397762 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.154463 -0.014827 24.837619 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.027007 1.532842 24.705921 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000346 3.102687 21.450977 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195455 4.657246 21.325025 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.125062 4.717497 24.807947 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000551 6.210919 21.434397 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196307 7.822231 21.375087 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.021841 7.746627 24.757415 ( 0.0000, 0.0000, 0.0000) 68 O 3.188792 0.031559 26.555728 ( 0.0000, 0.0000, 0.0000) 69 O 1.953518 1.623616 24.729564 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.276047 6.337233 24.423484 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.291715 2.952178 24.428044 ( 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 21:54:13 -2.29 +inf -520.739181 3 1 iter: 2 21:55:11 -2.52 -2.66 -525.630557 4 1 iter: 3 21:56:08 -2.67 -1.74 -521.312264 3 1 iter: 4 21:57:05 -3.38 -2.19 -520.656869 3 1 iter: 5 21:58:03 -4.02 -2.93 -520.621802 3 1 iter: 6 21:59:00 -4.43 -3.24 -520.610791 3 1 iter: 7 21:59:57 -4.72 -3.21 -520.609773 2 1 iter: 8 22:00:54 -4.80 -3.11 -520.609994 3 1 iter: 9 22:01:52 -4.71 -3.44 -520.616427 2 1 iter: 10 22:02:49 -5.13 -3.28 -520.606635 3 1 iter: 11 22:03:46 -5.08 -3.65 -520.606871 2 1 iter: 12 22:04:44 -4.89 -3.69 -520.619069 2 1 iter: 13 22:05:41 -5.20 -3.20 -520.611458 2 1 iter: 14 22:06:38 -5.58 -3.51 -520.607799 2 1 iter: 15 22:07:36 -6.01 -3.91 -520.608329 2 1 iter: 16 22:08:33 -6.14 -3.91 -520.608219 2 1 iter: 17 22:09:30 -6.31 -3.76 -520.606626 2 1 iter: 18 22:10:28 -6.62 -4.18 -520.606628 2 1 iter: 19 22:11:25 -6.41 -4.34 -520.607786 2 1 iter: 20 22:12:22 -6.50 -4.07 -520.606646 2 1 iter: 21 22:13:20 -6.92 -4.57 -520.606538 2 1 iter: 22 22:14:17 -7.07 -4.74 -520.606816 2 1 iter: 23 22:15:15 -7.26 -4.39 -520.606533 2 1 iter: 24 22:16:12 -7.31 -4.84 -520.606214 2 1 iter: 25 22:17:09 -8.06 -4.69 -520.606442 2 1 Converged after 25 iterations. Dipole moment: (-75.824642, -45.699008, -0.095226) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +433.775159 Potential: -588.065557 External: +0.000000 XC: -388.365626 Entropy (-ST): -1.730887 Local: +22.915026 -------------------------- Free energy: -521.471885 Extrapolated: -520.606442 Dipole-layer corrected work functions: 5.681153, 5.970060 eV Fermi level: -5.82561 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.92034 0.48039 0 331 -5.86066 0.39116 0 332 -5.80109 0.29267 0 333 -5.75432 0.21931 1 330 -5.85974 0.38967 1 331 -5.83039 0.34130 1 332 -5.81786 0.32043 1 333 -5.78177 0.26141 Gap: 0.013 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=332, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00154 -0.01467 -0.32547 1 O -0.00261 -0.00237 0.51065 2 O -0.44821 0.00183 -0.66340 3 O 0.44978 0.00285 -0.66359 4 O -0.00161 -0.13852 -0.08866 5 O -0.00846 0.00092 0.53357 6 O 0.01838 0.01239 -0.05950 7 O -0.01828 0.00370 -0.06112 8 O 0.05570 0.01291 0.01061 9 O -0.06415 0.01332 0.11585 10 O -0.03805 -0.02230 0.02095 11 O 0.03215 -0.01017 0.03309 12 O -0.00794 0.13517 0.27701 13 O 0.20238 -0.46870 -0.04984 14 O -0.00178 0.00317 -0.32459 15 O 0.00021 0.01036 0.46334 16 O -0.44965 0.00017 -0.66542 17 O 0.44881 0.00017 -0.66425 18 O -0.00464 0.00785 -0.10572 19 O -0.00924 -0.04815 0.45167 20 O -0.02787 -0.01227 0.00633 21 O 0.02720 -0.01339 -0.00440 22 O 0.00778 0.15821 -0.01064 23 O 0.08537 -0.09824 -0.47783 24 O -0.02827 0.00476 -0.11635 25 O 0.02335 0.00357 -0.07399 26 O 0.10282 -0.05667 0.16170 27 O -0.79170 0.12332 0.58265 28 O -0.00095 0.00572 -0.32691 29 O 0.00053 -0.01488 0.44217 30 O -0.44905 -0.00225 -0.66466 31 O 0.44754 -0.00294 -0.66490 32 O -0.00433 0.09298 -0.03676 33 O -0.01039 0.00465 0.44813 34 O 0.00575 -0.00940 -0.03290 35 O -0.00765 -0.00220 -0.03660 36 O -0.01722 -0.12494 0.12508 37 O 0.05486 0.01025 -0.47232 38 O -0.06951 -0.00729 0.06356 39 O 0.05611 -0.02239 0.07710 40 O 0.01680 0.05575 -0.31711 41 O 0.13788 0.28973 -0.08029 42 O 0.21027 0.08476 -0.07509 43 O -0.00136 0.00344 1.43584 44 O 0.00015 0.00291 1.42170 45 O 0.00116 -0.00384 1.41802 46 Ru -0.00037 -0.00187 1.63564 47 Ru 0.00054 0.00298 -2.39697 48 Ru 0.00359 0.04043 -0.37851 49 Ru 0.01071 0.04744 -0.24772 50 Ru -0.01387 -0.00684 0.04856 51 Ru 0.00023 0.03934 0.02863 52 Ru 0.29309 0.02909 0.02987 53 Ru 0.06197 0.04461 0.20638 54 Ru -0.00120 0.00147 1.63378 55 Ru -0.00120 0.00689 -2.35405 56 Ru -0.00247 -0.13212 -0.00428 57 Ru 0.01912 -0.05207 -0.27628 58 Ru -0.00166 0.02667 -0.00484 59 Ru -0.00778 -0.04508 0.20012 60 Ru 0.18107 -0.09526 0.01888 61 Ru -0.00049 -0.00026 1.63363 62 Ru 0.00188 -0.00632 -2.39839 63 Ru -0.00358 0.08180 -0.09453 64 Ru 0.00968 0.00985 -0.28243 65 Ru 0.00959 -0.04018 0.05636 66 Ru -0.00976 -0.02284 0.19032 67 Ru 0.03798 0.15184 0.13933 68 O 0.04946 -0.02886 -0.11493 69 O 0.17724 -0.20466 -0.00749 70 Ti -0.24306 -0.24541 0.35667 71 Ti -0.33586 0.30105 0.30801 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200003 0.006000 20.132504 ( 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 -0.012479 -0.015442 23.419496 ( 0.0000, 0.0000, 0.0000) 9 O 3.190365 -0.016522 22.810924 ( 0.0000, 0.0000, 0.0000) 10 O 1.238842 1.542053 21.429826 ( 0.0000, 0.0000, 0.0000) 11 O 5.152110 1.549006 21.433308 ( 0.0000, 0.0000, 0.0000) 12 O -0.017854 -0.019501 25.821436 ( 0.0000, 0.0000, 0.0000) 13 O 4.456852 1.606601 24.730180 ( 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 3.196283 3.076655 20.160443 ( 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 0.037464 3.149690 23.416618 ( 0.0000, 0.0000, 0.0000) 23 O 3.181163 3.112761 22.641483 ( 0.0000, 0.0000, 0.0000) 24 O 1.250322 4.652283 21.407836 ( 0.0000, 0.0000, 0.0000) 25 O 5.143102 4.651539 21.407512 ( 0.0000, 0.0000, 0.0000) 26 O 0.088254 3.158524 25.758047 ( 0.0000, 0.0000, 0.0000) 27 O 3.935918 4.641325 24.857297 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196888 6.225859 20.150702 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.042811 6.154020 23.413240 ( 0.0000, 0.0000, 0.0000) 37 O 3.186869 6.216348 22.641011 ( 0.0000, 0.0000, 0.0000) 38 O 1.245017 7.772505 21.411081 ( 0.0000, 0.0000, 0.0000) 39 O 5.144503 7.764344 21.415725 ( 0.0000, 0.0000, 0.0000) 40 O 0.074936 6.181300 25.952705 ( 0.0000, 0.0000, 0.0000) 41 O 4.446546 7.681407 24.768490 ( 0.0000, 0.0000, 0.0000) 42 O 1.951114 7.678706 24.770918 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004217 -0.010021 21.447768 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195319 1.489367 21.395004 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.156860 -0.014380 24.833838 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.029655 1.533270 24.709286 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000309 3.103550 21.451408 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195155 4.657551 21.322505 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.133661 4.714708 24.810151 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000493 6.210080 21.436154 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195961 7.822710 21.374885 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.023751 7.752083 24.759548 ( 0.0000, 0.0000, 0.0000) 68 O 3.190297 0.029407 26.551301 ( 0.0000, 0.0000, 0.0000) 69 O 1.955226 1.626956 24.735648 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.276538 6.339476 24.424604 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.291758 2.947330 24.422077 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:19:24 -2.28 +inf -521.199888 3 1 iter: 2 22:20:21 -1.82 -2.32 -556.177199 35 1 iter: 3 22:21:18 -2.03 -1.40 -521.092598 36 1 iter: 4 22:22:16 -2.70 -2.27 -520.738884 3 1 iter: 5 22:23:14 -3.66 -2.81 -520.681789 3 1 iter: 6 22:24:11 -4.10 -3.13 -520.673686 2 1 iter: 7 22:25:08 -4.13 -3.19 -520.667534 3 1 iter: 8 22:26:05 -4.27 -3.14 -520.677081 2 1 iter: 9 22:27:03 -4.92 -3.28 -520.665613 3 1 iter: 10 22:28:00 -4.75 -3.42 -520.678140 2 1 iter: 11 22:28:57 -4.70 -3.26 -520.664074 3 1 iter: 12 22:29:54 -4.86 -3.51 -520.667503 3 1 iter: 13 22:30:51 -5.05 -3.64 -520.673357 2 1 iter: 14 22:31:49 -5.42 -3.39 -520.664897 2 1 iter: 15 22:32:46 -5.69 -3.76 -520.669323 2 1 iter: 16 22:33:43 -6.02 -3.68 -520.666857 2 1 iter: 17 22:34:41 -6.33 -4.14 -520.666766 2 1 iter: 18 22:35:38 -6.56 -4.08 -520.666738 2 1 iter: 19 22:36:35 -6.69 -4.27 -520.666707 2 1 iter: 20 22:37:32 -6.73 -4.28 -520.665960 2 1 iter: 21 22:38:30 -7.18 -4.38 -520.666873 2 1 iter: 22 22:39:27 -7.10 -4.36 -520.666064 2 1 iter: 23 22:40:24 -7.01 -4.49 -520.666286 2 1 iter: 24 22:41:21 -7.22 -4.66 -520.666145 2 1 iter: 25 22:42:18 -7.47 -4.50 -520.666262 2 1 Converged after 25 iterations. Dipole moment: (-76.683795, -45.697675, -0.096803) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +434.562352 Potential: -588.804075 External: +0.000000 XC: -388.494929 Entropy (-ST): -1.724118 Local: +22.932450 -------------------------- Free energy: -521.528321 Extrapolated: -520.666262 Dipole-layer corrected work functions: 5.681259, 5.974951 eV Fermi level: -5.82811 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.92295 0.48054 0 331 -5.86251 0.39011 0 332 -5.80498 0.29496 0 333 -5.75604 0.21816 1 330 -5.86631 0.39624 1 331 -5.83550 0.34565 1 332 -5.81901 0.31819 1 333 -5.78416 0.26125 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=332, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00184 -0.01492 -0.32556 1 O -0.00264 -0.00173 0.50674 2 O -0.44745 0.00158 -0.66359 3 O 0.44894 0.00250 -0.66369 4 O -0.00430 -0.13462 -0.06267 5 O -0.01020 -0.00307 0.54606 6 O 0.01974 0.01101 -0.06059 7 O -0.02007 0.00231 -0.06302 8 O 0.06643 0.01576 0.01164 9 O -0.06427 0.02851 0.06296 10 O -0.03093 -0.02060 0.02169 11 O 0.02786 -0.01298 0.03225 12 O 0.00097 0.12765 0.30225 13 O 0.15733 -0.43704 -0.08256 14 O -0.00194 0.00363 -0.32377 15 O 0.00016 0.01082 0.46387 16 O -0.44909 0.00024 -0.66546 17 O 0.44844 0.00023 -0.66427 18 O -0.00249 0.01670 -0.09679 19 O -0.01032 -0.05264 0.45359 20 O -0.02818 -0.01160 0.00799 21 O 0.02723 -0.01246 -0.00302 22 O 0.00143 0.15528 -0.01550 23 O 0.07215 -0.09161 -0.41145 24 O -0.02507 0.00174 -0.11450 25 O 0.02049 0.00346 -0.07197 26 O 0.05696 -0.07135 0.20517 27 O -0.74233 0.13333 0.55581 28 O -0.00126 0.00442 -0.32611 29 O 0.00040 -0.01524 0.44398 30 O -0.44819 -0.00201 -0.66478 31 O 0.44707 -0.00265 -0.66499 32 O -0.00420 0.08708 -0.02710 33 O -0.01151 0.00851 0.45544 34 O 0.00852 -0.00975 -0.03694 35 O -0.01053 -0.00263 -0.04099 36 O -0.02472 -0.10449 0.12232 37 O 0.05941 0.00567 -0.39344 38 O -0.06707 -0.00969 0.06685 39 O 0.05885 -0.01857 0.07816 40 O 0.00282 0.03865 -0.31682 41 O 0.10122 0.24972 -0.10522 42 O 0.21562 0.09801 -0.10342 43 O -0.00112 0.00301 1.43712 44 O 0.00004 0.00265 1.42104 45 O 0.00104 -0.00292 1.41784 46 Ru -0.00053 -0.00174 1.63475 47 Ru 0.00040 0.00503 -2.39812 48 Ru 0.00417 0.03422 -0.40583 49 Ru 0.01222 0.04864 -0.24336 50 Ru -0.01040 -0.00025 0.04620 51 Ru -0.00108 0.03164 0.03051 52 Ru 0.32497 0.02416 0.06182 53 Ru 0.05339 0.01800 0.19523 54 Ru -0.00122 0.00146 1.63266 55 Ru -0.00105 0.00601 -2.35484 56 Ru -0.00286 -0.13823 -0.02266 57 Ru 0.02016 -0.04906 -0.27212 58 Ru -0.00388 0.02171 -0.01436 59 Ru -0.00339 -0.04037 0.18604 60 Ru 0.19203 -0.09919 0.00191 61 Ru -0.00054 -0.00040 1.63286 62 Ru 0.00140 -0.00779 -2.40008 63 Ru -0.00346 0.09188 -0.10894 64 Ru 0.01113 0.00769 -0.27465 65 Ru 0.00640 -0.03662 0.04719 66 Ru -0.01112 -0.01949 0.18122 67 Ru 0.03508 0.15711 0.12820 68 O 0.04889 -0.01982 -0.07401 69 O 0.20773 -0.22366 -0.03402 70 Ti -0.25709 -0.23729 0.31005 71 Ti -0.33562 0.31314 0.27587 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199983 0.004312 20.130320 ( 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 -0.011959 -0.015433 23.421215 ( 0.0000, 0.0000, 0.0000) 9 O 3.188619 -0.015502 22.816348 ( 0.0000, 0.0000, 0.0000) 10 O 1.237775 1.541739 21.430484 ( 0.0000, 0.0000, 0.0000) 11 O 5.152698 1.549190 21.434391 ( 0.0000, 0.0000, 0.0000) 12 O -0.018596 -0.016812 25.828355 ( 0.0000, 0.0000, 0.0000) 13 O 4.461469 1.605199 24.734210 ( 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 3.196027 3.075459 20.158615 ( 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 0.039747 3.156400 23.417541 ( 0.0000, 0.0000, 0.0000) 23 O 3.181268 3.111747 22.631800 ( 0.0000, 0.0000, 0.0000) 24 O 1.250662 4.652453 21.405212 ( 0.0000, 0.0000, 0.0000) 25 O 5.142520 4.651627 21.405640 ( 0.0000, 0.0000, 0.0000) 26 O 0.093438 3.159407 25.759537 ( 0.0000, 0.0000, 0.0000) 27 O 3.901144 4.638470 24.876857 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196763 6.227882 20.149704 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.044842 6.147474 23.417218 ( 0.0000, 0.0000, 0.0000) 37 O 3.187097 6.215826 22.638334 ( 0.0000, 0.0000, 0.0000) 38 O 1.244263 7.772132 21.412217 ( 0.0000, 0.0000, 0.0000) 39 O 5.144668 7.763448 21.417361 ( 0.0000, 0.0000, 0.0000) 40 O 0.077966 6.180962 25.944484 ( 0.0000, 0.0000, 0.0000) 41 O 4.450056 7.683468 24.769180 ( 0.0000, 0.0000, 0.0000) 42 O 1.953020 7.678253 24.772976 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004702 -0.010428 21.448934 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195044 1.487652 21.392334 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.159836 -0.013954 24.830553 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.032278 1.533484 24.712741 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000243 3.104384 21.451743 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194904 4.657869 21.320060 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.142385 4.711775 24.812160 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000470 6.209247 21.437863 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195590 7.823169 21.374820 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.025672 7.757661 24.761669 ( 0.0000, 0.0000, 0.0000) 68 O 3.191847 0.027342 26.547188 ( 0.0000, 0.0000, 0.0000) 69 O 1.957378 1.629764 24.741437 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.276702 6.341559 24.425611 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.291597 2.942948 24.416109 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:44:32 -2.28 +inf -521.232170 3 1 iter: 2 22:45:30 -1.85 -2.33 -553.765077 35 1 iter: 3 22:46:27 -2.06 -1.41 -521.180589 35 1 iter: 4 22:47:24 -2.70 -2.25 -520.785963 4 1 iter: 5 22:48:21 -3.65 -2.85 -520.737401 3 1 iter: 6 22:49:19 -4.10 -3.16 -520.729371 3 1 iter: 7 22:50:16 -4.15 -3.22 -520.724022 3 1 iter: 8 22:51:13 -4.27 -3.16 -520.737472 2 1 iter: 9 22:52:11 -4.92 -3.19 -520.721411 3 1 iter: 10 22:53:08 -4.84 -3.36 -520.730641 3 1 iter: 11 22:54:06 -4.83 -3.39 -520.738633 3 1 iter: 12 22:55:03 -4.87 -3.10 -520.724472 2 1 iter: 13 22:56:00 -4.90 -3.69 -520.729408 2 1 iter: 14 22:56:57 -5.28 -3.41 -520.721983 2 1 iter: 15 22:57:54 -5.72 -3.96 -520.723861 2 1 iter: 16 22:58:51 -6.06 -3.95 -520.722649 2 1 iter: 17 22:59:49 -6.31 -4.17 -520.723012 2 1 iter: 18 23:00:46 -6.61 -4.07 -520.723013 2 1 iter: 19 23:01:43 -6.63 -4.34 -520.723077 2 1 iter: 20 23:02:41 -6.78 -4.33 -520.722198 2 1 iter: 21 23:03:38 -7.15 -4.28 -520.723044 2 1 iter: 22 23:04:35 -7.07 -4.42 -520.722452 2 1 iter: 23 23:05:33 -7.07 -4.44 -520.722682 2 1 iter: 24 23:06:30 -7.37 -4.60 -520.722390 2 1 iter: 25 23:07:27 -7.65 -4.37 -520.722669 2 1 Converged after 25 iterations. Dipole moment: (-77.505000, -45.720117, -0.098904) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +435.229487 Potential: -589.431309 External: +0.000000 XC: -388.603889 Entropy (-ST): -1.716429 Local: +22.941257 -------------------------- Free energy: -521.580883 Extrapolated: -520.722669 Dipole-layer corrected work functions: 5.681468, 5.981535 eV Fermi level: -5.83150 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.92632 0.48051 0 331 -5.86549 0.38944 0 332 -5.81061 0.29864 0 333 -5.75872 0.21711 1 330 -5.87619 0.40659 1 331 -5.84127 0.34960 1 332 -5.82085 0.31560 1 333 -5.78555 0.25807 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=332, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00217 -0.01506 -0.32647 1 O -0.00265 -0.00107 0.50260 2 O -0.44722 0.00148 -0.66388 3 O 0.44867 0.00230 -0.66390 4 O -0.00783 -0.12708 -0.04152 5 O -0.01187 -0.00688 0.55731 6 O 0.02096 0.00965 -0.06196 7 O -0.02175 0.00102 -0.06528 8 O 0.07523 0.01416 0.01552 9 O -0.05874 0.03321 0.02465 10 O -0.02597 -0.01924 0.02282 11 O 0.02563 -0.01559 0.03392 12 O 0.01058 0.11805 0.28474 13 O 0.12175 -0.39446 -0.11153 14 O -0.00209 0.00409 -0.32392 15 O 0.00009 0.01149 0.46343 16 O -0.44910 0.00032 -0.66555 17 O 0.44862 0.00030 -0.66435 18 O -0.00063 0.02295 -0.09145 19 O -0.01139 -0.05743 0.45438 20 O -0.02848 -0.01083 0.00893 21 O 0.02726 -0.01144 -0.00235 22 O -0.00697 0.13684 -0.01405 23 O 0.09287 -0.08739 -0.28561 24 O -0.02350 0.00067 -0.11476 25 O 0.01787 0.00377 -0.07014 26 O 0.02957 -0.08453 0.23997 27 O -0.73511 0.10305 0.55941 28 O -0.00157 0.00299 -0.32620 29 O 0.00027 -0.01585 0.44500 30 O -0.44788 -0.00195 -0.66501 31 O 0.44715 -0.00253 -0.66518 32 O -0.00389 0.08393 -0.01927 33 O -0.01263 0.01232 0.46077 34 O 0.01122 -0.01021 -0.04157 35 O -0.01339 -0.00319 -0.04601 36 O -0.04532 -0.08129 0.09321 37 O 0.06655 0.00055 -0.32190 38 O -0.06343 -0.01186 0.06929 39 O 0.06058 -0.01576 0.08130 40 O -0.00303 0.03795 -0.31096 41 O 0.08071 0.22704 -0.12332 42 O 0.22228 0.10828 -0.12437 43 O -0.00088 0.00252 1.43849 44 O -0.00006 0.00277 1.42046 45 O 0.00092 -0.00229 1.41778 46 Ru -0.00069 -0.00166 1.63399 47 Ru 0.00022 0.00730 -2.40027 48 Ru 0.00466 0.02766 -0.43141 49 Ru 0.01384 0.04982 -0.23991 50 Ru -0.00659 0.00485 0.04451 51 Ru -0.00293 0.03087 0.03341 52 Ru 0.34550 0.01854 0.08711 53 Ru 0.04641 -0.00415 0.18745 54 Ru -0.00125 0.00183 1.63175 55 Ru -0.00087 0.00511 -2.35722 56 Ru -0.00318 -0.14343 -0.04098 57 Ru 0.02121 -0.04573 -0.26879 58 Ru -0.00561 0.01911 -0.02221 59 Ru -0.00021 -0.03610 0.17190 60 Ru 0.20792 -0.10451 -0.01014 61 Ru -0.00061 -0.00084 1.63227 62 Ru 0.00090 -0.00946 -2.40282 63 Ru -0.00334 0.10154 -0.12292 64 Ru 0.01269 0.00520 -0.26764 65 Ru 0.00380 -0.03522 0.03921 66 Ru -0.01214 -0.02035 0.17124 67 Ru 0.03038 0.14619 0.11856 68 O 0.04452 -0.01506 -0.03358 69 O 0.22859 -0.24246 -0.06694 70 Ti -0.26945 -0.23912 0.27909 71 Ti -0.33398 0.32551 0.24653 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199909 0.002662 20.128345 ( 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 -0.011323 -0.015442 23.422989 ( 0.0000, 0.0000, 0.0000) 9 O 3.186914 -0.014421 22.821296 ( 0.0000, 0.0000, 0.0000) 10 O 1.236750 1.541433 21.431159 ( 0.0000, 0.0000, 0.0000) 11 O 5.153276 1.549338 21.435506 ( 0.0000, 0.0000, 0.0000) 12 O -0.019219 -0.014201 25.835100 ( 0.0000, 0.0000, 0.0000) 13 O 4.465866 1.603965 24.737847 ( 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 3.195792 3.074351 20.156788 ( 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 0.041925 3.162916 23.418418 ( 0.0000, 0.0000, 0.0000) 23 O 3.181667 3.110766 22.623109 ( 0.0000, 0.0000, 0.0000) 24 O 1.251001 4.652604 21.402529 ( 0.0000, 0.0000, 0.0000) 25 O 5.141929 4.651717 21.403758 ( 0.0000, 0.0000, 0.0000) 26 O 0.098286 3.160070 25.761496 ( 0.0000, 0.0000, 0.0000) 27 O 3.866515 4.635316 24.896628 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196642 6.229909 20.148749 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.046599 6.141214 23.420822 ( 0.0000, 0.0000, 0.0000) 37 O 3.187427 6.215259 22.635998 ( 0.0000, 0.0000, 0.0000) 38 O 1.243529 7.771733 21.413393 ( 0.0000, 0.0000, 0.0000) 39 O 5.144877 7.762584 21.419054 ( 0.0000, 0.0000, 0.0000) 40 O 0.080934 6.180634 25.936228 ( 0.0000, 0.0000, 0.0000) 41 O 4.453434 7.685482 24.769621 ( 0.0000, 0.0000, 0.0000) 42 O 1.955057 7.678069 24.774728 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.005142 -0.010787 21.450097 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194751 1.486032 21.389789 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.163078 -0.013566 24.827659 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.034859 1.533553 24.716241 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000158 3.105207 21.452012 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194686 4.658198 21.317675 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.151125 4.708745 24.814024 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000471 6.208408 21.439514 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195209 7.823551 21.374829 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.027546 7.763028 24.763739 ( 0.0000, 0.0000, 0.0000) 68 O 3.193358 0.025329 26.543429 ( 0.0000, 0.0000, 0.0000) 69 O 1.959733 1.632074 24.746812 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.276641 6.343385 24.426653 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.291337 2.938987 24.410196 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:09:41 -2.30 +inf -521.282338 3 1 iter: 2 23:10:38 -1.84 -2.33 -555.217054 35 1 iter: 3 23:11:37 -2.05 -1.40 -521.131060 33 1 iter: 4 23:12:35 -2.71 -2.31 -520.839963 4 1 iter: 5 23:13:32 -3.66 -2.83 -520.788981 3 1 iter: 6 23:14:29 -4.09 -3.17 -520.780826 3 1 iter: 7 23:15:27 -4.17 -3.25 -520.775283 3 1 iter: 8 23:16:24 -4.11 -3.13 -520.816481 3 1 iter: 9 23:17:22 -4.73 -2.90 -520.774224 3 1 iter: 10 23:18:19 -4.90 -3.49 -520.778191 3 1 iter: 11 23:19:16 -4.93 -3.34 -520.784516 3 1 iter: 12 23:20:14 -4.85 -3.25 -520.781606 3 1 iter: 13 23:21:11 -4.89 -3.35 -520.775838 2 1 iter: 14 23:22:09 -5.31 -3.84 -520.776682 2 1 iter: 15 23:23:06 -5.52 -3.72 -520.772005 2 1 iter: 16 23:24:03 -6.16 -3.72 -520.774472 2 1 iter: 17 23:25:01 -6.34 -4.15 -520.774359 2 1 iter: 18 23:25:58 -6.38 -4.29 -520.774023 2 1 iter: 19 23:26:56 -6.64 -4.15 -520.774702 2 1 iter: 20 23:27:53 -6.67 -4.28 -520.773996 2 1 iter: 21 23:28:50 -6.83 -4.38 -520.774586 2 1 iter: 22 23:29:48 -7.26 -4.47 -520.774135 2 1 iter: 23 23:30:46 -7.32 -4.64 -520.774565 2 1 iter: 24 23:31:43 -7.76 -4.77 -520.774503 2 1 Converged after 24 iterations. Dipole moment: (-78.283816, -45.742609, -0.101632) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +435.722621 Potential: -589.888078 External: +0.000000 XC: -388.693381 Entropy (-ST): -1.707728 Local: +22.938198 -------------------------- Free energy: -521.628367 Extrapolated: -520.774503 Dipole-layer corrected work functions: 5.680727, 5.989071 eV Fermi level: -5.83490 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.93023 0.48119 0 331 -5.86871 0.38915 0 332 -5.81618 0.30223 0 333 -5.76148 0.21618 1 330 -5.88742 0.41892 1 331 -5.84642 0.35252 1 332 -5.82310 0.31368 1 333 -5.78546 0.25258 Gap: 0.023 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=332, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00252 -0.01504 -0.32675 1 O -0.00264 -0.00025 0.49866 2 O -0.44670 0.00136 -0.66332 3 O 0.44815 0.00207 -0.66328 4 O -0.01036 -0.11390 -0.01779 5 O -0.01353 -0.01037 0.56945 6 O 0.02176 0.00822 -0.06269 7 O -0.02303 -0.00028 -0.06695 8 O 0.08164 0.01647 0.01159 9 O -0.04001 0.02909 -0.00953 10 O -0.01987 -0.01685 0.02365 11 O 0.02246 -0.01821 0.03512 12 O 0.01383 0.11034 0.27064 13 O 0.08031 -0.34572 -0.14863 14 O -0.00226 0.00439 -0.32330 15 O -0.00001 0.01185 0.46274 16 O -0.44887 0.00027 -0.66485 17 O 0.44854 0.00025 -0.66366 18 O 0.00097 0.03118 -0.08313 19 O -0.01262 -0.06251 0.45503 20 O -0.02915 -0.01010 0.01017 21 O 0.02763 -0.01045 -0.00132 22 O -0.01417 0.10357 -0.00954 23 O 0.11836 -0.09388 -0.18090 24 O -0.02113 0.00143 -0.11334 25 O 0.01479 0.00442 -0.06754 26 O 0.00264 -0.10212 0.26468 27 O -0.67705 0.17909 0.51613 28 O -0.00193 0.00162 -0.32548 29 O 0.00010 -0.01628 0.44588 30 O -0.44727 -0.00175 -0.66441 31 O 0.44695 -0.00225 -0.66455 32 O -0.00435 0.07854 -0.01185 33 O -0.01371 0.01613 0.46678 34 O 0.01371 -0.01051 -0.04568 35 O -0.01606 -0.00364 -0.05060 36 O -0.06626 -0.02653 0.06404 37 O 0.07469 -0.00521 -0.24513 38 O -0.05711 -0.01324 0.06831 39 O 0.06036 -0.01237 0.08306 40 O -0.01787 0.05945 -0.29087 41 O 0.06109 0.20776 -0.14043 42 O 0.22917 0.11661 -0.14327 43 O -0.00065 0.00234 1.44418 44 O -0.00017 0.00251 1.42410 45 O 0.00078 -0.00162 1.42202 46 Ru -0.00086 -0.00132 1.63496 47 Ru 0.00002 0.00920 -2.39779 48 Ru 0.00511 0.02161 -0.45508 49 Ru 0.01546 0.05087 -0.23601 50 Ru -0.00375 0.00867 0.04418 51 Ru -0.00368 0.02438 0.03662 52 Ru 0.36007 0.01589 0.10819 53 Ru 0.04153 -0.02286 0.17713 54 Ru -0.00128 0.00185 1.63262 55 Ru -0.00067 0.00398 -2.35461 56 Ru -0.00339 -0.14814 -0.05841 57 Ru 0.02224 -0.04250 -0.26510 58 Ru -0.00789 0.01588 -0.02782 59 Ru 0.00365 -0.03176 0.15723 60 Ru 0.19459 -0.10984 -0.02896 61 Ru -0.00069 -0.00120 1.63341 62 Ru 0.00041 -0.01054 -2.40042 63 Ru -0.00318 0.11034 -0.13550 64 Ru 0.01429 0.00295 -0.26025 65 Ru 0.00057 -0.03339 0.03176 66 Ru -0.01215 -0.01597 0.16390 67 Ru 0.02731 0.13013 0.10956 68 O 0.03352 -0.00939 0.00568 69 O 0.23080 -0.26950 -0.12456 70 Ti -0.26702 -0.23846 0.24614 71 Ti -0.31913 0.31246 0.21129 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199783 0.001011 20.126606 ( 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 -0.010511 -0.015397 23.424729 ( 0.0000, 0.0000, 0.0000) 9 O 3.185394 -0.013366 22.825810 ( 0.0000, 0.0000, 0.0000) 10 O 1.235764 1.541131 21.431876 ( 0.0000, 0.0000, 0.0000) 11 O 5.153853 1.549429 21.436689 ( 0.0000, 0.0000, 0.0000) 12 O -0.019801 -0.011523 25.842024 ( 0.0000, 0.0000, 0.0000) 13 O 4.470019 1.602696 24.740824 ( 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 3.195575 3.073391 20.154920 ( 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 0.044011 3.169145 23.419297 ( 0.0000, 0.0000, 0.0000) 23 O 3.182555 3.109571 22.614983 ( 0.0000, 0.0000, 0.0000) 24 O 1.251335 4.652765 21.399681 ( 0.0000, 0.0000, 0.0000) 25 O 5.141327 4.651821 21.401799 ( 0.0000, 0.0000, 0.0000) 26 O 0.102817 3.160344 25.764086 ( 0.0000, 0.0000, 0.0000) 27 O 3.831885 4.633525 24.916566 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196508 6.231994 20.147823 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.048008 6.135642 23.424124 ( 0.0000, 0.0000, 0.0000) 37 O 3.187955 6.214624 22.633876 ( 0.0000, 0.0000, 0.0000) 38 O 1.242795 7.771303 21.414637 ( 0.0000, 0.0000, 0.0000) 39 O 5.145166 7.761745 21.420879 ( 0.0000, 0.0000, 0.0000) 40 O 0.083701 6.180690 25.927800 ( 0.0000, 0.0000, 0.0000) 41 O 4.456749 7.687684 24.769673 ( 0.0000, 0.0000, 0.0000) 42 O 1.957468 7.678248 24.776058 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.005557 -0.011108 21.451324 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194449 1.484434 21.387392 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.166894 -0.013159 24.825214 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.037482 1.533489 24.719941 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000036 3.106029 21.452216 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194515 4.658515 21.315466 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.159726 4.705484 24.815619 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000508 6.207532 21.441149 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194816 7.823917 21.375108 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.029435 7.768266 24.765882 ( 0.0000, 0.0000, 0.0000) 68 O 3.194775 0.023367 26.540018 ( 0.0000, 0.0000, 0.0000) 69 O 1.962284 1.633509 24.751300 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.276299 6.344771 24.427920 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.290866 2.935373 24.404395 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:33:57 -2.33 +inf -520.883811 3 1 iter: 2 23:34:54 -3.02 -2.75 -521.065406 4 1 iter: 3 23:35:52 -3.26 -2.41 -521.476800 3 1 iter: 4 23:36:49 -3.53 -2.15 -520.852482 3 1 iter: 5 23:37:47 -4.38 -3.04 -520.827974 3 1 iter: 6 23:38:44 -4.64 -3.43 -520.821779 3 1 iter: 7 23:39:41 -4.69 -3.32 -520.820833 3 1 iter: 8 23:40:39 -4.82 -3.20 -520.824407 3 1 iter: 9 23:41:36 -4.78 -3.58 -520.830927 3 1 iter: 10 23:42:34 -5.32 -3.28 -520.822751 2 1 iter: 11 23:43:31 -5.26 -3.76 -520.824001 2 1 iter: 12 23:44:29 -5.25 -3.93 -520.825465 2 1 iter: 13 23:45:26 -5.77 -3.77 -520.823769 2 1 iter: 14 23:46:23 -6.27 -3.95 -520.824257 2 1 iter: 15 23:47:21 -6.60 -4.05 -520.825234 2 1 iter: 16 23:48:18 -6.64 -3.82 -520.823386 2 1 iter: 17 23:49:16 -6.63 -4.19 -520.823526 2 1 iter: 18 23:50:13 -6.68 -4.36 -520.823816 2 1 iter: 19 23:51:10 -6.78 -4.35 -520.823414 2 1 iter: 20 23:52:08 -7.00 -4.30 -520.823287 2 1 iter: 21 23:53:05 -7.01 -4.46 -520.823818 2 1 iter: 22 23:54:03 -6.83 -4.39 -520.823313 2 1 iter: 23 23:55:00 -6.82 -4.71 -520.823123 2 1 iter: 24 23:55:57 -7.21 -4.56 -520.823389 2 1 iter: 25 23:56:54 -7.60 -4.83 -520.823324 2 1 Converged after 25 iterations. Dipole moment: (-79.011383, -45.776954, -0.104028) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +436.117118 Potential: -590.256900 External: +0.000000 XC: -388.762413 Entropy (-ST): -1.699608 Local: +22.928675 -------------------------- Free energy: -521.673128 Extrapolated: -520.823324 Dipole-layer corrected work functions: 5.681016, 5.996627 eV Fermi level: -5.83882 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.93397 0.48094 0 331 -5.87271 0.38928 0 332 -5.82305 0.30710 0 333 -5.76468 0.21513 1 330 -5.90071 0.43331 1 331 -5.85122 0.35397 1 332 -5.82610 0.31216 1 333 -5.78581 0.24699 Gap: 0.025 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=1, n=332, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00287 -0.01503 -0.32797 1 O -0.00261 0.00050 0.49512 2 O -0.44715 0.00116 -0.66388 3 O 0.44863 0.00176 -0.66378 4 O -0.01157 -0.09951 0.00438 5 O -0.01502 -0.01348 0.58151 6 O 0.02235 0.00676 -0.06408 7 O -0.02413 -0.00156 -0.06917 8 O 0.08460 0.02090 0.00191 9 O -0.01970 0.01690 -0.04908 10 O -0.01274 -0.01223 0.02135 11 O 0.01880 -0.01972 0.03238 12 O 0.02497 0.10611 0.28221 13 O 0.02631 -0.29050 -0.19091 14 O -0.00240 0.00463 -0.32376 15 O -0.00011 0.01218 0.46199 16 O -0.44962 0.00031 -0.66531 17 O 0.44940 0.00027 -0.66414 18 O 0.00258 0.03941 -0.06741 19 O -0.01390 -0.06774 0.45579 20 O -0.02965 -0.00928 0.01037 21 O 0.02782 -0.00942 -0.00126 22 O -0.01788 0.07040 -0.00882 23 O 0.10751 -0.08305 -0.07674 24 O -0.01711 0.00148 -0.10512 25 O 0.01257 0.00479 -0.06588 26 O -0.01108 -0.11648 0.29073 27 O -0.57486 0.16612 0.44729 28 O -0.00223 0.00026 -0.32575 29 O -0.00006 -0.01652 0.44697 30 O -0.44764 -0.00157 -0.66495 31 O 0.44773 -0.00198 -0.66506 32 O -0.00527 0.07414 -0.00065 33 O -0.01472 0.01933 0.47285 34 O 0.01589 -0.01074 -0.05033 35 O -0.01849 -0.00405 -0.05570 36 O -0.06936 0.02761 0.04746 37 O 0.07646 -0.01108 -0.17065 38 O -0.04905 -0.01484 0.06321 39 O 0.05767 -0.00920 0.08024 40 O -0.03723 0.07612 -0.25055 41 O 0.03344 0.18925 -0.15156 42 O 0.22361 0.11954 -0.15295 43 O -0.00042 0.00195 1.44556 44 O -0.00026 0.00209 1.42391 45 O 0.00063 -0.00062 1.42232 46 Ru -0.00105 -0.00115 1.63531 47 Ru -0.00017 0.01102 -2.40035 48 Ru 0.00544 0.01502 -0.47662 49 Ru 0.01720 0.05112 -0.23371 50 Ru -0.00052 0.01094 0.04053 51 Ru -0.00479 0.02128 0.03478 52 Ru 0.37170 0.00784 0.11301 53 Ru 0.03839 -0.04191 0.16483 54 Ru -0.00132 0.00185 1.63288 55 Ru -0.00043 0.00305 -2.35684 56 Ru -0.00361 -0.15271 -0.07644 57 Ru 0.02334 -0.03848 -0.26284 58 Ru -0.00718 0.01398 -0.03727 59 Ru 0.00470 -0.02638 0.13892 60 Ru 0.19427 -0.11020 -0.05039 61 Ru -0.00080 -0.00137 1.63395 62 Ru -0.00004 -0.01177 -2.40334 63 Ru -0.00304 0.11956 -0.14803 64 Ru 0.01602 0.00089 -0.25445 65 Ru -0.00032 -0.03088 0.02058 66 Ru -0.01234 -0.01599 0.15156 67 Ru 0.03136 0.11499 0.09166 68 O 0.02598 -0.00343 0.05337 69 O 0.22950 -0.27569 -0.17705 70 Ti -0.27153 -0.22652 0.21919 71 Ti -0.30957 0.30927 0.20121 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199609 -0.000701 20.125106 ( 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 -0.009489 -0.015241 23.426353 ( 0.0000, 0.0000, 0.0000) 9 O 3.184090 -0.012452 22.829728 ( 0.0000, 0.0000, 0.0000) 10 O 1.234826 1.540860 21.432610 ( 0.0000, 0.0000, 0.0000) 11 O 5.154437 1.549459 21.437916 ( 0.0000, 0.0000, 0.0000) 12 O -0.020196 -0.008623 25.849804 ( 0.0000, 0.0000, 0.0000) 13 O 4.473728 1.601291 24.742842 ( 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 3.195380 3.072624 20.153064 ( 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 0.046047 3.175133 23.420113 ( 0.0000, 0.0000, 0.0000) 23 O 3.183506 3.108347 22.607402 ( 0.0000, 0.0000, 0.0000) 24 O 1.251680 4.652928 21.396661 ( 0.0000, 0.0000, 0.0000) 25 O 5.140729 4.651939 21.399677 ( 0.0000, 0.0000, 0.0000) 26 O 0.107213 3.160143 25.767637 ( 0.0000, 0.0000, 0.0000) 27 O 3.797369 4.631980 24.936722 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196348 6.234223 20.146983 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.049264 6.130841 23.427333 ( 0.0000, 0.0000, 0.0000) 37 O 3.188664 6.213902 22.631825 ( 0.0000, 0.0000, 0.0000) 38 O 1.242052 7.770820 21.415943 ( 0.0000, 0.0000, 0.0000) 39 O 5.145548 7.760919 21.422848 ( 0.0000, 0.0000, 0.0000) 40 O 0.086158 6.181164 25.919265 ( 0.0000, 0.0000, 0.0000) 41 O 4.459908 7.690255 24.769267 ( 0.0000, 0.0000, 0.0000) 42 O 1.960271 7.678848 24.776951 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.005937 -0.011403 21.452609 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194124 1.482925 21.385100 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.171603 -0.012807 24.823116 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.040227 1.533250 24.723979 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000088 3.106887 21.452263 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194360 4.658819 21.313491 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.168553 4.701943 24.816841 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000550 6.206598 21.442735 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194394 7.824175 21.375735 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.031493 7.773468 24.768043 ( 0.0000, 0.0000, 0.0000) 68 O 3.196168 0.021453 26.537134 ( 0.0000, 0.0000, 0.0000) 69 O 1.965173 1.634089 24.754751 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.275339 6.345683 24.429698 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.289865 2.932499 24.399214 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:59:02 -2.33 +inf -521.034091 3 1 iter: 2 00:00:00 -2.38 -2.60 -529.703727 4 1 iter: 3 00:00:57 -2.56 -1.64 -521.228461 4 1 iter: 4 00:01:54 -3.27 -2.34 -520.891234 3 1 iter: 5 00:02:52 -4.00 -3.09 -520.882652 3 1 iter: 6 00:03:49 -4.62 -3.30 -520.873583 3 1 iter: 7 00:04:46 -4.82 -3.38 -520.872286 2 1 iter: 8 00:05:44 -4.80 -3.37 -520.873442 3 1 iter: 9 00:06:41 -4.74 -3.56 -520.876524 2 1 iter: 10 00:07:38 -5.27 -3.37 -520.869607 2 1 iter: 11 00:08:36 -5.14 -3.37 -520.872047 3 1 iter: 12 00:09:33 -4.93 -3.71 -520.873139 2 1 iter: 13 00:10:30 -5.24 -3.68 -520.869649 2 1 iter: 14 00:11:28 -5.94 -4.04 -520.869836 2 1 iter: 15 00:12:25 -6.30 -3.95 -520.870905 2 1 iter: 16 00:13:23 -6.55 -4.02 -520.871308 2 1 iter: 17 00:14:20 -6.33 -3.96 -520.870601 2 1 iter: 18 00:15:17 -6.27 -4.29 -520.871127 2 1 iter: 19 00:16:15 -6.49 -4.14 -520.870321 2 1 iter: 20 00:17:12 -6.70 -4.38 -520.869854 2 1 iter: 21 00:18:10 -7.47 -4.28 -520.870072 2 1 Converged after 21 iterations. Dipole moment: (-79.737374, -45.820967, -0.106747) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +436.224128 Potential: -590.380114 External: +0.000000 XC: -388.785734 Entropy (-ST): -1.691017 Local: +22.917156 -------------------------- Free energy: -521.715580 Extrapolated: -520.870072 Dipole-layer corrected work functions: 5.681575, 6.005437 eV Fermi level: -5.84351 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.93833 0.48051 0 331 -5.87786 0.39003 0 332 -5.83066 0.31195 0 333 -5.76868 0.21413 1 330 -5.91507 0.44776 1 331 -5.85621 0.35448 1 332 -5.82987 0.31064 1 333 -5.78670 0.24113 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00324 -0.01489 -0.32856 1 O -0.00257 0.00121 0.49283 2 O -0.44756 0.00119 -0.66437 3 O 0.44910 0.00168 -0.66424 4 O -0.01169 -0.08512 0.02287 5 O -0.01684 -0.01699 0.59239 6 O 0.02292 0.00528 -0.06514 7 O -0.02524 -0.00278 -0.07123 8 O 0.09422 0.02082 0.00192 9 O 0.00058 0.00518 -0.08876 10 O -0.00664 -0.00989 0.02084 11 O 0.01522 -0.02318 0.03310 12 O 0.05413 0.10747 0.32944 13 O -0.00947 -0.22873 -0.22052 14 O -0.00258 0.00487 -0.32391 15 O -0.00028 0.01289 0.46139 16 O -0.45038 0.00034 -0.66561 17 O 0.45024 0.00030 -0.66447 18 O 0.00367 0.04320 -0.05961 19 O -0.01494 -0.07331 0.45573 20 O -0.03026 -0.00823 0.01058 21 O 0.02810 -0.00818 -0.00127 22 O -0.02766 0.06699 0.00324 23 O 0.09660 -0.07357 0.02034 24 O -0.01214 0.00522 -0.10135 25 O 0.01009 0.00617 -0.06255 26 O -0.02883 -0.12273 0.30568 27 O -0.58949 0.11731 0.44796 28 O -0.00258 -0.00141 -0.32583 29 O -0.00026 -0.01694 0.44870 30 O -0.44798 -0.00164 -0.66538 31 O 0.44847 -0.00194 -0.66546 32 O -0.00562 0.07245 0.00877 33 O -0.01564 0.02239 0.47575 34 O 0.01814 -0.01097 -0.05513 35 O -0.02104 -0.00454 -0.06118 36 O -0.07490 0.05028 0.03126 37 O 0.07907 -0.01909 -0.09099 38 O -0.04071 -0.01681 0.06224 39 O 0.05190 -0.00628 0.08266 40 O -0.05196 0.07007 -0.24383 41 O 0.01453 0.17083 -0.16611 42 O 0.22081 0.11977 -0.15904 43 O -0.00020 0.00149 1.44601 44 O -0.00035 0.00224 1.42247 45 O 0.00047 -0.00016 1.42140 46 Ru -0.00123 -0.00104 1.63516 47 Ru -0.00040 0.01327 -2.40389 48 Ru 0.00589 0.00821 -0.49688 49 Ru 0.01902 0.05103 -0.23095 50 Ru 0.00267 0.01429 0.03752 51 Ru -0.00472 0.02057 0.03817 52 Ru 0.36009 0.00152 0.13029 53 Ru 0.02818 -0.06084 0.14233 54 Ru -0.00137 0.00239 1.63268 55 Ru -0.00013 0.00214 -2.36103 56 Ru -0.00363 -0.15603 -0.09584 57 Ru 0.02448 -0.03408 -0.26092 58 Ru -0.00871 0.00767 -0.04135 59 Ru 0.00840 -0.02022 0.12102 60 Ru 0.16421 -0.09963 -0.06962 61 Ru -0.00093 -0.00198 1.63401 62 Ru -0.00048 -0.01351 -2.40715 63 Ru -0.00280 0.12774 -0.15998 64 Ru 0.01789 -0.00118 -0.24803 65 Ru -0.00349 -0.02377 0.00972 66 Ru -0.01032 -0.01469 0.13721 67 Ru 0.03280 0.09468 0.07637 68 O 0.02527 -0.00500 0.08940 69 O 0.23764 -0.25964 -0.19556 70 Ti -0.24647 -0.20217 0.17738 71 Ti -0.27316 0.29958 0.18837 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199433 -0.002284 20.123766 ( 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 -0.008361 -0.015081 23.427962 ( 0.0000, 0.0000, 0.0000) 9 O 3.183010 -0.011688 22.833208 ( 0.0000, 0.0000, 0.0000) 10 O 1.233945 1.540608 21.433335 ( 0.0000, 0.0000, 0.0000) 11 O 5.154991 1.549447 21.439151 ( 0.0000, 0.0000, 0.0000) 12 O -0.020248 -0.005676 25.858163 ( 0.0000, 0.0000, 0.0000) 13 O 4.477194 1.600292 24.744500 ( 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 3.195194 3.071905 20.151257 ( 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 0.047957 3.181093 23.421023 ( 0.0000, 0.0000, 0.0000) 23 O 3.184331 3.107211 22.600495 ( 0.0000, 0.0000, 0.0000) 24 O 1.252062 4.653134 21.393662 ( 0.0000, 0.0000, 0.0000) 25 O 5.140129 4.652073 21.397583 ( 0.0000, 0.0000, 0.0000) 26 O 0.111410 3.159839 25.771340 ( 0.0000, 0.0000, 0.0000) 27 O 3.762885 4.629970 24.956892 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196184 6.236459 20.146217 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.050457 6.126308 23.430361 ( 0.0000, 0.0000, 0.0000) 37 O 3.189407 6.213106 22.630285 ( 0.0000, 0.0000, 0.0000) 38 O 1.241387 7.770320 21.417236 ( 0.0000, 0.0000, 0.0000) 39 O 5.145875 7.760125 21.424848 ( 0.0000, 0.0000, 0.0000) 40 O 0.088434 6.181587 25.910779 ( 0.0000, 0.0000, 0.0000) 41 O 4.462933 7.692800 24.768692 ( 0.0000, 0.0000, 0.0000) 42 O 1.963074 7.679526 24.777752 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.006285 -0.011673 21.453866 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193808 1.481488 21.382920 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.176156 -0.012504 24.821251 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.042867 1.532890 24.727834 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000225 3.107681 21.452284 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194240 4.659157 21.311502 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.176850 4.698531 24.817841 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000620 6.205737 21.444217 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194002 7.824409 21.376334 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.033565 7.778374 24.770074 ( 0.0000, 0.0000, 0.0000) 68 O 3.197559 0.019521 26.534556 ( 0.0000, 0.0000, 0.0000) 69 O 1.968103 1.634687 24.757988 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.274622 6.346707 24.431287 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.289171 2.929714 24.394245 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:20:17 -2.34 +inf -521.295883 3 1 iter: 2 00:21:15 -1.94 -2.37 -550.263801 37 1 iter: 3 00:22:12 -2.15 -1.44 -521.054906 35 1 iter: 4 00:23:10 -2.81 -2.48 -520.947764 3 1 iter: 5 00:24:07 -3.67 -2.95 -520.920184 3 1 iter: 6 00:25:04 -4.14 -3.28 -520.914074 3 1 iter: 7 00:26:01 -4.28 -3.32 -520.910596 3 1 iter: 8 00:26:59 -4.15 -3.33 -520.963455 3 1 iter: 9 00:27:56 -4.68 -2.82 -520.910842 3 1 iter: 10 00:28:54 -4.93 -3.55 -520.916495 3 1 iter: 11 00:29:52 -5.15 -3.47 -520.916159 3 1 iter: 12 00:30:49 -4.97 -3.39 -520.918425 2 1 iter: 13 00:31:47 -4.97 -3.34 -520.911074 2 1 iter: 14 00:32:44 -5.45 -4.02 -520.912409 2 1 iter: 15 00:33:41 -5.90 -3.82 -520.911052 2 1 iter: 16 00:34:39 -6.28 -4.19 -520.910674 2 1 iter: 17 00:35:36 -6.56 -4.27 -520.911194 2 1 iter: 18 00:36:34 -6.54 -4.19 -520.911415 2 1 iter: 19 00:37:31 -6.45 -4.14 -520.910539 2 1 iter: 20 00:38:29 -6.91 -4.29 -520.910605 2 1 iter: 21 00:39:26 -7.09 -4.31 -520.910896 2 1 iter: 22 00:40:24 -7.01 -4.69 -520.910471 2 1 iter: 23 00:41:21 -7.53 -4.43 -520.910793 2 1 Converged after 23 iterations. Dipole moment: (-80.430001, -45.859675, -0.110000) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +436.359975 Potential: -590.555026 External: +0.000000 XC: -388.800388 Entropy (-ST): -1.682449 Local: +22.925871 -------------------------- Free energy: -521.752018 Extrapolated: -520.910793 Dipole-layer corrected work functions: 5.682500, 6.016230 eV Fermi level: -5.84937 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.94361 0.47973 0 331 -5.88459 0.39144 0 332 -5.83968 0.31720 0 333 -5.77394 0.21326 1 330 -5.92983 0.46065 1 331 -5.86204 0.35443 1 332 -5.83483 0.30915 1 333 -5.78916 0.23592 Gap: 0.022 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00361 -0.01457 -0.33042 1 O -0.00254 0.00204 0.48970 2 O -0.44658 0.00105 -0.66527 3 O 0.44820 0.00143 -0.66510 4 O -0.01194 -0.07122 0.03957 5 O -0.01844 -0.01996 0.60323 6 O 0.02383 0.00375 -0.06587 7 O -0.02665 -0.00404 -0.07284 8 O 0.10148 0.02399 -0.00581 9 O 0.01815 -0.00468 -0.14044 10 O 0.00021 -0.00608 0.01881 11 O 0.00960 -0.02375 0.03176 12 O 0.07759 0.10655 0.32363 13 O -0.03150 -0.18993 -0.24016 14 O -0.00275 0.00484 -0.32511 15 O -0.00041 0.01320 0.45977 16 O -0.44967 0.00034 -0.66641 17 O 0.44962 0.00030 -0.66531 18 O 0.00493 0.04842 -0.04643 19 O -0.01605 -0.07895 0.45558 20 O -0.03033 -0.00720 0.01105 21 O 0.02781 -0.00701 -0.00101 22 O -0.03780 0.04062 0.00982 23 O 0.10504 -0.06079 0.09611 24 O -0.01260 0.01144 -0.09210 25 O 0.01018 0.00754 -0.05393 26 O -0.04910 -0.12926 0.32235 27 O -0.54014 0.11923 0.39505 28 O -0.00290 -0.00288 -0.32670 29 O -0.00040 -0.01711 0.44930 30 O -0.44695 -0.00150 -0.66625 31 O 0.44780 -0.00170 -0.66630 32 O -0.00485 0.06497 0.02158 33 O -0.01674 0.02543 0.47870 34 O 0.02073 -0.01099 -0.05936 35 O -0.02391 -0.00479 -0.06598 36 O -0.07252 0.07564 0.01277 37 O 0.07887 -0.02354 -0.02434 38 O -0.03243 -0.01750 0.05970 39 O 0.04648 -0.00281 0.08264 40 O -0.05129 0.07179 -0.22249 41 O -0.00804 0.14528 -0.17752 42 O 0.21237 0.11577 -0.16723 43 O -0.00002 0.00110 1.44337 44 O -0.00041 0.00184 1.41853 45 O 0.00034 0.00076 1.41793 46 Ru -0.00141 -0.00086 1.63249 47 Ru -0.00060 0.01494 -2.41106 48 Ru 0.00612 0.00164 -0.51531 49 Ru 0.02078 0.05059 -0.22905 50 Ru 0.00614 0.01631 0.03494 51 Ru -0.00458 0.02635 0.04290 52 Ru 0.35562 -0.00157 0.14206 53 Ru 0.01853 -0.07942 0.13959 54 Ru -0.00142 0.00241 1.62990 55 Ru 0.00009 0.00118 -2.36794 56 Ru -0.00371 -0.15947 -0.11406 57 Ru 0.02563 -0.02964 -0.25915 58 Ru -0.00933 0.00588 -0.04696 59 Ru 0.01108 -0.01753 0.10777 60 Ru 0.14130 -0.09060 -0.08859 61 Ru -0.00107 -0.00216 1.63136 62 Ru -0.00086 -0.01460 -2.41455 63 Ru -0.00273 0.13611 -0.17179 64 Ru 0.01984 -0.00298 -0.24278 65 Ru -0.00554 -0.02037 -0.00013 66 Ru -0.00857 -0.01877 0.12602 67 Ru 0.02984 0.08264 0.07028 68 O 0.02615 -0.00556 0.12599 69 O 0.24087 -0.24733 -0.20864 70 Ti -0.23554 -0.19562 0.15811 71 Ti -0.26017 0.30061 0.20685 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199231 -0.003836 20.122648 ( 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 -0.006989 -0.014835 23.429454 ( 0.0000, 0.0000, 0.0000) 9 O 3.182171 -0.011069 22.835801 ( 0.0000, 0.0000, 0.0000) 10 O 1.233138 1.540392 21.434062 ( 0.0000, 0.0000, 0.0000) 11 O 5.155497 1.549393 21.440423 ( 0.0000, 0.0000, 0.0000) 12 O -0.019887 -0.002540 25.866953 ( 0.0000, 0.0000, 0.0000) 13 O 4.480521 1.599221 24.745537 ( 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 3.195029 3.071334 20.149508 ( 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 0.049691 3.186780 23.421981 ( 0.0000, 0.0000, 0.0000) 23 O 3.185446 3.106146 22.594160 ( 0.0000, 0.0000, 0.0000) 24 O 1.252401 4.653439 21.390607 ( 0.0000, 0.0000, 0.0000) 25 O 5.139562 4.652236 21.395495 ( 0.0000, 0.0000, 0.0000) 26 O 0.115297 3.159218 25.775748 ( 0.0000, 0.0000, 0.0000) 27 O 3.728361 4.628311 24.977025 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196022 6.238723 20.145607 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.051595 6.122220 23.433184 ( 0.0000, 0.0000, 0.0000) 37 O 3.190265 6.212237 22.629083 ( 0.0000, 0.0000, 0.0000) 38 O 1.240765 7.769788 21.418587 ( 0.0000, 0.0000, 0.0000) 39 O 5.146213 7.759369 21.426980 ( 0.0000, 0.0000, 0.0000) 40 O 0.090667 6.182171 25.902156 ( 0.0000, 0.0000, 0.0000) 41 O 4.465758 7.695412 24.767698 ( 0.0000, 0.0000, 0.0000) 42 O 1.966095 7.680430 24.778181 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.006584 -0.011913 21.455157 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193491 1.480255 21.380935 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.181171 -0.012209 24.819812 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.045460 1.532305 24.732006 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000381 3.108486 21.452198 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194164 4.659469 21.309695 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.184893 4.695075 24.818469 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000718 6.204865 21.445612 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193622 7.824495 21.377154 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.035665 7.783186 24.772200 ( 0.0000, 0.0000, 0.0000) 68 O 3.199019 0.017562 26.532473 ( 0.0000, 0.0000, 0.0000) 69 O 1.971353 1.634889 24.760762 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.273662 6.347342 24.433224 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.288181 2.927565 24.390184 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:43:29 -2.34 +inf -521.772719 3 1 iter: 2 00:44:27 -1.62 -2.18 -580.818208 3 1 iter: 3 00:45:24 -1.81 -1.29 -521.053985 35 1 iter: 4 00:46:22 -2.77 -2.65 -520.973235 3 1 iter: 5 00:47:19 -3.23 -2.96 -520.976543 3 1 iter: 6 00:48:16 -3.71 -2.97 -520.955782 3 1 iter: 7 00:49:14 -3.84 -3.15 -520.947773 3 1 iter: 8 00:50:11 -3.97 -3.31 -520.967854 3 1 iter: 9 00:51:08 -4.70 -3.07 -520.948033 3 1 iter: 10 00:52:06 -4.83 -3.35 -520.949969 2 1 iter: 11 00:53:03 -4.69 -3.66 -520.950048 3 1 iter: 12 00:54:00 -4.75 -3.56 -520.950424 2 1 iter: 13 00:54:58 -5.28 -3.70 -520.948744 2 1 iter: 14 00:55:55 -5.66 -3.85 -520.950414 3 1 iter: 15 00:56:52 -5.73 -3.74 -520.948204 2 1 iter: 16 00:57:49 -6.37 -4.17 -520.948640 2 1 iter: 17 00:58:47 -6.32 -4.08 -520.947774 2 1 iter: 18 00:59:45 -6.51 -4.18 -520.948310 2 1 iter: 19 01:00:42 -6.62 -4.29 -520.947564 2 1 iter: 20 01:01:40 -6.94 -4.19 -520.948229 2 1 iter: 21 01:02:37 -7.07 -4.50 -520.947940 2 1 iter: 22 01:03:34 -7.07 -4.63 -520.948473 2 1 iter: 23 01:04:32 -7.26 -4.47 -520.948288 2 1 iter: 24 01:05:29 -7.39 -4.67 -520.948194 2 1 iter: 25 01:06:26 -7.85 -4.94 -520.948093 2 1 Converged after 25 iterations. Dipole moment: (-81.117111, -45.907257, -0.114070) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +436.313687 Potential: -590.584145 External: +0.000000 XC: -388.783139 Entropy (-ST): -1.674243 Local: +22.942626 -------------------------- Free energy: -521.785214 Extrapolated: -520.948093 Dipole-layer corrected work functions: 5.681372, 6.027452 eV Fermi level: -5.85441 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.94938 0.48070 0 331 -5.89058 0.39296 0 332 -5.84715 0.32124 0 333 -5.77860 0.21270 1 330 -5.94187 0.47047 1 331 -5.86758 0.35524 1 332 -5.83935 0.30828 1 333 -5.79143 0.23170 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00396 -0.01417 -0.33000 1 O -0.00250 0.00289 0.48763 2 O -0.44617 0.00093 -0.66429 3 O 0.44789 0.00119 -0.66411 4 O -0.01190 -0.05715 0.05561 5 O -0.02020 -0.02297 0.61507 6 O 0.02420 0.00219 -0.06539 7 O -0.02748 -0.00527 -0.07327 8 O 0.11164 0.02577 -0.01023 9 O 0.03477 -0.01053 -0.17934 10 O 0.00653 -0.00212 0.01395 11 O 0.00358 -0.02350 0.02716 12 O 0.08181 0.07901 0.26423 13 O -0.05092 -0.14787 -0.25437 14 O -0.00295 0.00480 -0.32404 15 O -0.00059 0.01358 0.45873 16 O -0.44959 0.00033 -0.66535 17 O 0.44962 0.00029 -0.66431 18 O 0.00561 0.05306 -0.03216 19 O -0.01709 -0.08433 0.45616 20 O -0.03114 -0.00606 0.01242 21 O 0.02824 -0.00575 0.00018 22 O -0.04373 -0.00016 0.02164 23 O 0.13201 -0.04433 0.13365 24 O -0.01600 0.01954 -0.08226 25 O 0.01185 0.01040 -0.04414 26 O -0.06877 -0.13691 0.33301 27 O -0.48792 0.13027 0.33473 28 O -0.00324 -0.00438 -0.32535 29 O -0.00058 -0.01736 0.45057 30 O -0.44652 -0.00138 -0.66523 31 O 0.44770 -0.00147 -0.66527 32 O -0.00322 0.05219 0.03655 33 O -0.01798 0.02827 0.48195 34 O 0.02287 -0.01093 -0.06252 35 O -0.02633 -0.00502 -0.06983 36 O -0.06382 0.08705 -0.00245 37 O 0.07867 -0.02754 0.03946 38 O -0.02548 -0.01845 0.05687 39 O 0.04116 0.00186 0.07784 40 O -0.04262 0.08566 -0.20307 41 O -0.02830 0.10959 -0.18762 42 O 0.20085 0.11288 -0.17720 43 O 0.00014 0.00077 1.44828 44 O -0.00048 0.00159 1.42207 45 O 0.00020 0.00144 1.42203 46 Ru -0.00160 -0.00066 1.63428 47 Ru -0.00080 0.01628 -2.40483 48 Ru 0.00638 -0.00483 -0.52637 49 Ru 0.02241 0.04975 -0.22443 50 Ru 0.00969 0.01698 0.03222 51 Ru -0.00348 0.02300 0.04665 52 Ru 0.33993 -0.00549 0.14668 53 Ru 0.01004 -0.09408 0.13505 54 Ru -0.00147 0.00243 1.63166 55 Ru 0.00032 0.00020 -2.36158 56 Ru -0.00367 -0.16223 -0.12686 57 Ru 0.02671 -0.02515 -0.25471 58 Ru -0.01089 0.00254 -0.04990 59 Ru 0.01447 -0.01361 0.09372 60 Ru 0.09291 -0.07752 -0.10797 61 Ru -0.00121 -0.00237 1.63323 62 Ru -0.00120 -0.01537 -2.40832 63 Ru -0.00263 0.14406 -0.17705 64 Ru 0.02174 -0.00446 -0.23492 65 Ru -0.00796 -0.01338 -0.00884 66 Ru -0.00616 -0.01355 0.11329 67 Ru 0.02664 0.07081 0.06488 68 O 0.02921 -0.00603 0.15752 69 O 0.23687 -0.22624 -0.22174 70 Ti -0.21699 -0.17914 0.13071 71 Ti -0.23408 0.29856 0.22296 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199001 -0.005362 20.121809 ( 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 -0.005249 -0.014503 23.430853 ( 0.0000, 0.0000, 0.0000) 9 O 3.181612 -0.010556 22.837500 ( 0.0000, 0.0000, 0.0000) 10 O 1.232418 1.540220 21.434749 ( 0.0000, 0.0000, 0.0000) 11 O 5.155939 1.549294 21.441690 ( 0.0000, 0.0000, 0.0000) 12 O -0.019323 0.000408 25.875479 ( 0.0000, 0.0000, 0.0000) 13 O 4.483653 1.598108 24.745838 ( 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 3.194881 3.070947 20.147844 ( 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 0.051262 3.191911 23.423089 ( 0.0000, 0.0000, 0.0000) 23 O 3.187223 3.105206 22.588064 ( 0.0000, 0.0000, 0.0000) 24 O 1.252641 4.653895 21.387479 ( 0.0000, 0.0000, 0.0000) 25 O 5.139062 4.652460 21.393426 ( 0.0000, 0.0000, 0.0000) 26 O 0.118787 3.158167 25.780988 ( 0.0000, 0.0000, 0.0000) 27 O 3.693755 4.627218 24.997056 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195876 6.240946 20.145237 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.052735 6.118473 23.435814 ( 0.0000, 0.0000, 0.0000) 37 O 3.191285 6.211281 22.628331 ( 0.0000, 0.0000, 0.0000) 38 O 1.240164 7.769209 21.420016 ( 0.0000, 0.0000, 0.0000) 39 O 5.146582 7.758678 21.429210 ( 0.0000, 0.0000, 0.0000) 40 O 0.092938 6.183157 25.893304 ( 0.0000, 0.0000, 0.0000) 41 O 4.468347 7.697950 24.766170 ( 0.0000, 0.0000, 0.0000) 42 O 1.969389 7.681637 24.778082 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.006820 -0.012128 21.456490 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193189 1.479109 21.379174 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186665 -0.011947 24.818813 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.048002 1.531468 24.736523 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000577 3.109273 21.452004 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194160 4.659770 21.308100 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.192284 4.691620 24.818619 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000857 6.204042 21.446910 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.193264 7.824564 21.378221 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.037794 7.787912 24.774450 ( 0.0000, 0.0000, 0.0000) 68 O 3.200597 0.015581 26.530973 ( 0.0000, 0.0000, 0.0000) 69 O 1.974960 1.634709 24.762894 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.272461 6.347647 24.435401 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.286975 2.926194 24.387156 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:08:34 -2.37 +inf -521.015126 3 1 iter: 2 01:09:31 -3.03 -3.01 -521.755799 3 1 iter: 3 01:10:29 -3.35 -2.12 -521.077801 3 1 iter: 4 01:11:26 -4.00 -2.64 -520.993780 3 1 iter: 5 01:12:23 -4.68 -3.10 -520.984013 3 1 iter: 6 01:13:20 -4.88 -3.39 -520.982449 2 1 iter: 7 01:14:18 -5.02 -3.42 -520.980899 3 1 iter: 8 01:15:16 -5.08 -3.43 -520.986514 3 1 iter: 9 01:16:13 -5.11 -3.54 -520.981784 3 1 iter: 10 01:17:11 -4.96 -3.66 -520.989713 2 1 iter: 11 01:18:08 -5.17 -3.31 -520.981875 2 1 iter: 12 01:19:06 -5.52 -3.85 -520.984859 2 1 iter: 13 01:20:03 -5.78 -3.70 -520.983256 2 1 iter: 14 01:21:00 -6.18 -3.85 -520.982747 2 1 iter: 15 01:21:58 -6.31 -4.22 -520.982953 2 1 iter: 16 01:22:55 -6.32 -4.09 -520.982487 2 1 iter: 17 01:23:53 -6.17 -4.42 -520.982267 2 1 iter: 18 01:24:50 -6.86 -4.40 -520.982841 2 1 iter: 19 01:25:48 -6.75 -4.42 -520.982092 2 1 iter: 20 01:26:45 -6.82 -4.44 -520.982070 2 1 iter: 21 01:27:43 -7.07 -4.26 -520.982536 2 1 iter: 22 01:28:41 -7.44 -4.64 -520.982286 2 1 Converged after 22 iterations. Dipole moment: (-81.788833, -45.933329, -0.117256) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +436.006975 Potential: -590.374945 External: +0.000000 XC: -388.731151 Entropy (-ST): -1.667559 Local: +22.950615 -------------------------- Free energy: -521.816065 Extrapolated: -520.982286 Dipole-layer corrected work functions: 5.681738, 6.037483 eV Fermi level: -5.85961 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.95426 0.48027 0 331 -5.89703 0.39498 0 332 -5.85492 0.32551 0 333 -5.78334 0.21204 1 330 -5.95142 0.47643 1 331 -5.87258 0.35492 1 332 -5.84382 0.30708 1 333 -5.79469 0.22878 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00430 -0.01371 -0.33089 1 O -0.00247 0.00356 0.48612 2 O -0.44644 0.00100 -0.66464 3 O 0.44827 0.00116 -0.66447 4 O -0.01180 -0.04540 0.06753 5 O -0.02200 -0.02597 0.62623 6 O 0.02429 0.00081 -0.06608 7 O -0.02805 -0.00637 -0.07481 8 O 0.12305 0.02586 -0.01127 9 O 0.04958 -0.01295 -0.20093 10 O 0.01360 0.00224 0.00851 11 O -0.00255 -0.02469 0.02059 12 O 0.08504 0.05317 0.21161 13 O -0.06742 -0.10698 -0.26047 14 O -0.00313 0.00493 -0.32458 15 O -0.00075 0.01423 0.45714 16 O -0.45015 0.00043 -0.66557 17 O 0.45024 0.00040 -0.66459 18 O 0.00460 0.05551 -0.02206 19 O -0.01826 -0.08943 0.45625 20 O -0.03202 -0.00467 0.01234 21 O 0.02876 -0.00424 -0.00010 22 O -0.03631 -0.02989 0.03474 23 O 0.13392 -0.02469 0.20191 24 O -0.01905 0.02798 -0.06561 25 O 0.01506 0.01440 -0.03664 26 O -0.07107 -0.13863 0.33459 27 O -0.50753 0.11142 0.28666 28 O -0.00352 -0.00603 -0.32572 29 O -0.00075 -0.01764 0.45129 30 O -0.44675 -0.00158 -0.66555 31 O 0.44825 -0.00156 -0.66559 32 O -0.00169 0.03889 0.04736 33 O -0.01955 0.03113 0.48359 34 O 0.02450 -0.01117 -0.06677 35 O -0.02833 -0.00552 -0.07477 36 O -0.04345 0.08419 -0.01086 37 O 0.07346 -0.03291 0.09773 38 O -0.01958 -0.02098 0.05748 39 O 0.03625 0.00783 0.07244 40 O -0.02219 0.07360 -0.17796 41 O -0.03304 0.08013 -0.19153 42 O 0.18866 0.10175 -0.18505 43 O 0.00030 0.00011 1.44936 44 O -0.00054 0.00188 1.42184 45 O 0.00006 0.00187 1.42225 46 Ru -0.00177 -0.00066 1.63454 47 Ru -0.00100 0.01817 -2.40741 48 Ru 0.00665 -0.01148 -0.53782 49 Ru 0.02416 0.04832 -0.22245 50 Ru 0.01303 0.01901 0.02727 51 Ru -0.00235 0.02612 0.05004 52 Ru 0.31351 -0.00769 0.14487 53 Ru 0.00851 -0.09709 0.11663 54 Ru -0.00153 0.00298 1.63193 55 Ru 0.00055 -0.00069 -2.36464 56 Ru -0.00367 -0.16401 -0.14323 57 Ru 0.02791 -0.02049 -0.25359 58 Ru -0.00877 -0.00265 -0.04899 59 Ru 0.01473 -0.00936 0.08130 60 Ru 0.05249 -0.06717 -0.11861 61 Ru -0.00136 -0.00287 1.63358 62 Ru -0.00149 -0.01677 -2.41115 63 Ru -0.00251 0.15132 -0.18301 64 Ru 0.02376 -0.00570 -0.22990 65 Ru -0.00635 -0.00561 -0.01679 66 Ru -0.00430 -0.01264 0.10009 67 Ru 0.03059 0.05013 0.04208 68 O 0.03530 -0.01210 0.18025 69 O 0.22870 -0.19137 -0.23195 70 Ti -0.20036 -0.15590 0.10026 71 Ti -0.20456 0.29565 0.22926 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198762 -0.006812 20.121124 ( 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 -0.003281 -0.014145 23.432210 ( 0.0000, 0.0000, 0.0000) 9 O 3.181257 -0.010079 22.838796 ( 0.0000, 0.0000, 0.0000) 10 O 1.231789 1.540098 21.435366 ( 0.0000, 0.0000, 0.0000) 11 O 5.156310 1.549160 21.442879 ( 0.0000, 0.0000, 0.0000) 12 O -0.018684 0.003067 25.883423 ( 0.0000, 0.0000, 0.0000) 13 O 4.486657 1.597132 24.745853 ( 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 3.194722 3.070643 20.146260 ( 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 0.052898 3.196617 23.424334 ( 0.0000, 0.0000, 0.0000) 23 O 3.189139 3.104480 22.582607 ( 0.0000, 0.0000, 0.0000) 24 O 1.252802 4.654475 21.384509 ( 0.0000, 0.0000, 0.0000) 25 O 5.138640 4.652745 21.391420 ( 0.0000, 0.0000, 0.0000) 26 O 0.122190 3.156962 25.786468 ( 0.0000, 0.0000, 0.0000) 27 O 3.658862 4.626119 25.016583 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195749 6.243036 20.145010 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.054107 6.114766 23.438336 ( 0.0000, 0.0000, 0.0000) 37 O 3.192293 6.210258 22.628005 ( 0.0000, 0.0000, 0.0000) 38 O 1.239601 7.768588 21.421494 ( 0.0000, 0.0000, 0.0000) 39 O 5.146932 7.758071 21.431416 ( 0.0000, 0.0000, 0.0000) 40 O 0.095453 6.184058 25.884644 ( 0.0000, 0.0000, 0.0000) 41 O 4.470921 7.700319 24.764451 ( 0.0000, 0.0000, 0.0000) 42 O 1.972690 7.682842 24.777711 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.007006 -0.012314 21.457782 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192905 1.478096 21.377565 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192053 -0.011693 24.817944 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.050544 1.530625 24.740963 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000746 3.110001 21.451806 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194162 4.660082 21.306595 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.199051 4.688249 24.818556 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000969 6.203302 21.448117 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192929 7.824596 21.379330 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.039990 7.792354 24.776477 ( 0.0000, 0.0000, 0.0000) 68 O 3.202282 0.013525 26.529783 ( 0.0000, 0.0000, 0.0000) 69 O 1.978583 1.634663 24.764700 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.271242 6.347964 24.437520 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.285861 2.925200 24.384688 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:30:49 -2.38 +inf -521.277643 3 1 iter: 2 01:31:46 -2.08 -2.44 -542.860574 36 1 iter: 3 01:32:44 -2.31 -1.49 -521.068819 4 1 iter: 4 01:33:41 -2.98 -2.68 -521.032131 3 1 iter: 5 01:34:38 -3.75 -3.04 -521.016756 3 1 iter: 6 01:35:35 -4.22 -3.37 -521.013644 2 1 iter: 7 01:36:33 -4.45 -3.44 -521.011460 3 1 iter: 8 01:37:30 -4.18 -3.48 -521.084504 3 1 iter: 9 01:38:27 -4.62 -2.72 -521.014449 3 1 iter: 10 01:39:25 -4.90 -3.49 -521.015613 3 1 iter: 11 01:40:22 -5.21 -3.56 -521.012859 3 1 iter: 12 01:41:19 -5.12 -3.63 -521.015412 2 1 iter: 13 01:42:16 -5.14 -3.52 -521.012050 2 1 iter: 14 01:43:14 -5.64 -3.96 -521.011576 2 1 iter: 15 01:44:11 -6.17 -4.22 -521.011940 2 1 iter: 16 01:45:08 -6.41 -4.14 -521.011186 2 1 iter: 17 01:46:05 -6.43 -4.17 -521.011599 2 1 iter: 18 01:47:03 -6.43 -4.35 -521.011842 2 1 iter: 19 01:48:00 -6.76 -4.47 -521.011723 2 1 iter: 20 01:48:57 -7.05 -4.50 -521.011338 2 1 iter: 21 01:49:55 -7.17 -4.30 -521.011886 2 1 iter: 22 01:50:52 -7.15 -4.54 -521.011780 2 1 iter: 23 01:51:49 -7.40 -4.65 -521.011433 2 1 Converged after 23 iterations. Dipole moment: (-82.471122, -45.931976, -0.120432) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +435.776855 Potential: -590.227590 External: +0.000000 XC: -388.684181 Entropy (-ST): -1.661411 Local: +22.954190 -------------------------- Free energy: -521.842138 Extrapolated: -521.011433 Dipole-layer corrected work functions: 5.681922, 6.047302 eV Fermi level: -5.86461 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.95922 0.48021 0 331 -5.90338 0.39715 0 332 -5.86209 0.32913 0 333 -5.78797 0.21150 1 330 -5.95849 0.47924 1 331 -5.87752 0.35482 1 332 -5.84821 0.30605 1 333 -5.79826 0.22664 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00465 -0.01305 -0.33113 1 O -0.00244 0.00449 0.48559 2 O -0.44569 0.00089 -0.66464 3 O 0.44765 0.00095 -0.66448 4 O -0.01155 -0.03515 0.07603 5 O -0.02375 -0.02868 0.63742 6 O 0.02437 -0.00064 -0.06544 7 O -0.02856 -0.00750 -0.07496 8 O 0.13142 0.02730 -0.01678 9 O 0.06384 -0.01403 -0.21882 10 O 0.02138 0.00615 0.00225 11 O -0.00930 -0.02431 0.01390 12 O 0.08472 0.03642 0.19166 13 O -0.07905 -0.07010 -0.26631 14 O -0.00333 0.00487 -0.32423 15 O -0.00088 0.01434 0.45652 16 O -0.44972 0.00035 -0.66550 17 O 0.44989 0.00034 -0.66457 18 O 0.00331 0.05794 -0.01175 19 O -0.01944 -0.09413 0.45647 20 O -0.03283 -0.00337 0.01345 21 O 0.02922 -0.00286 0.00084 22 O -0.03311 -0.06042 0.04223 23 O 0.11034 -0.00830 0.31454 24 O -0.01995 0.03506 -0.04758 25 O 0.01852 0.01807 -0.02534 26 O -0.06649 -0.13647 0.32189 27 O -0.47384 0.07225 0.22576 28 O -0.00380 -0.00749 -0.32499 29 O -0.00092 -0.01777 0.45301 30 O -0.44601 -0.00143 -0.66554 31 O 0.44780 -0.00130 -0.66558 32 O 0.00032 0.02168 0.05464 33 O -0.02123 0.03429 0.48551 34 O 0.02621 -0.01122 -0.06944 35 O -0.03036 -0.00587 -0.07812 36 O -0.02395 0.09851 -0.02613 37 O 0.06919 -0.03612 0.14589 38 O -0.01427 -0.02250 0.05927 39 O 0.03106 0.01332 0.06910 40 O -0.01418 0.04968 -0.14750 41 O -0.02989 0.04503 -0.19043 42 O 0.17552 0.08869 -0.19221 43 O 0.00042 -0.00018 1.44898 44 O -0.00057 0.00150 1.42042 45 O -0.00007 0.00257 1.42132 46 Ru -0.00194 -0.00034 1.63432 47 Ru -0.00118 0.01953 -2.40749 48 Ru 0.00685 -0.01777 -0.54609 49 Ru 0.02580 0.04667 -0.21947 50 Ru 0.01642 0.02100 0.02257 51 Ru -0.00027 0.03056 0.05401 52 Ru 0.29303 -0.00872 0.14323 53 Ru 0.00366 -0.10097 0.10564 54 Ru -0.00160 0.00293 1.63163 55 Ru 0.00074 -0.00184 -2.36428 56 Ru -0.00370 -0.16568 -0.15666 57 Ru 0.02900 -0.01623 -0.25082 58 Ru -0.00844 -0.00615 -0.05053 59 Ru 0.01681 -0.00698 0.07108 60 Ru 0.00537 -0.05783 -0.12457 61 Ru -0.00151 -0.00311 1.63331 62 Ru -0.00174 -0.01737 -2.41095 63 Ru -0.00234 0.15833 -0.18639 64 Ru 0.02566 -0.00654 -0.22402 65 Ru -0.00639 -0.00007 -0.02405 66 Ru -0.00168 -0.01230 0.08888 67 Ru 0.02889 0.02825 0.02115 68 O 0.04041 -0.01825 0.19103 69 O 0.21951 -0.16127 -0.24484 70 Ti -0.18505 -0.13669 0.07792 71 Ti -0.17929 0.29168 0.24004 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198498 -0.008268 20.120630 ( 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 -0.000948 -0.013702 23.433442 ( 0.0000, 0.0000, 0.0000) 9 O 3.181181 -0.009638 22.839449 ( 0.0000, 0.0000, 0.0000) 10 O 1.231286 1.540031 21.435902 ( 0.0000, 0.0000, 0.0000) 11 O 5.156590 1.548983 21.444009 ( 0.0000, 0.0000, 0.0000) 12 O -0.017923 0.005617 25.891497 ( 0.0000, 0.0000, 0.0000) 13 O 4.489585 1.596053 24.745237 ( 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 3.194549 3.070499 20.144729 ( 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 0.054518 3.200806 23.425681 ( 0.0000, 0.0000, 0.0000) 23 O 3.190982 3.103926 22.578589 ( 0.0000, 0.0000, 0.0000) 24 O 1.252882 4.655212 21.381637 ( 0.0000, 0.0000, 0.0000) 25 O 5.138330 4.653112 21.389486 ( 0.0000, 0.0000, 0.0000) 26 O 0.125540 3.155461 25.792422 ( 0.0000, 0.0000, 0.0000) 27 O 3.623784 4.624868 25.035764 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195650 6.244972 20.144931 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.055696 6.111465 23.440623 ( 0.0000, 0.0000, 0.0000) 37 O 3.193390 6.209154 22.627964 ( 0.0000, 0.0000, 0.0000) 38 O 1.239047 7.767910 21.423119 ( 0.0000, 0.0000, 0.0000) 39 O 5.147305 7.757560 21.433723 ( 0.0000, 0.0000, 0.0000) 40 O 0.098049 6.184775 25.876016 ( 0.0000, 0.0000, 0.0000) 41 O 4.473609 7.702558 24.762361 ( 0.0000, 0.0000, 0.0000) 42 O 1.976212 7.684180 24.776817 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.007123 -0.012453 21.459076 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192657 1.477306 21.376209 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197780 -0.011428 24.817399 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.053080 1.529689 24.745631 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000923 3.110697 21.451522 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194215 4.660359 21.305368 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.205014 4.684853 24.818183 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001082 6.202607 21.449228 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192626 7.824544 21.380693 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.042230 7.796504 24.778354 ( 0.0000, 0.0000, 0.0000) 68 O 3.204130 0.011354 26.528921 ( 0.0000, 0.0000, 0.0000) 69 O 1.982447 1.634414 24.765830 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.269754 6.348002 24.439954 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.284551 2.925008 24.383303 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:53:57 -2.39 +inf -521.398865 3 1 iter: 2 01:54:54 -1.95 -2.37 -549.459601 37 1 iter: 3 01:55:52 -2.18 -1.44 -521.142720 4 1 iter: 4 01:56:49 -2.83 -2.55 -521.065338 3 1 iter: 5 01:57:47 -3.64 -2.98 -521.044312 3 1 iter: 6 01:58:44 -4.11 -3.32 -521.040201 2 1 iter: 7 01:59:41 -4.34 -3.36 -521.037772 2 1 iter: 8 02:00:39 -4.00 -3.40 -521.148604 3 1 iter: 9 02:01:36 -4.38 -2.62 -521.039844 3 1 iter: 10 02:02:34 -4.85 -3.57 -521.043201 3 1 iter: 11 02:03:31 -5.31 -3.50 -521.041106 3 1 iter: 12 02:04:28 -5.03 -3.49 -521.043319 2 1 iter: 13 02:05:26 -5.02 -3.42 -521.038770 2 1 iter: 14 02:06:23 -5.54 -3.88 -521.038715 2 1 iter: 15 02:07:20 -6.00 -3.97 -521.038102 2 1 iter: 16 02:08:17 -6.28 -4.23 -521.037483 2 1 iter: 17 02:09:15 -6.58 -4.13 -521.038595 2 1 iter: 18 02:10:12 -6.65 -4.21 -521.038459 2 1 iter: 19 02:11:10 -6.68 -4.15 -521.038165 2 1 iter: 20 02:12:07 -6.82 -4.37 -521.037815 2 1 iter: 21 02:13:05 -6.88 -4.24 -521.038380 2 1 iter: 22 02:14:02 -6.98 -4.54 -521.038085 2 1 iter: 23 02:15:00 -7.45 -4.68 -521.038074 2 1 Converged after 23 iterations. Dipole moment: (-83.162233, -45.916007, -0.123497) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +435.414328 Potential: -589.961962 External: +0.000000 XC: -388.615548 Entropy (-ST): -1.655823 Local: +22.953020 -------------------------- Free energy: -521.865985 Extrapolated: -521.038074 Dipole-layer corrected work functions: 5.682162, 6.056841 eV Fermi level: -5.86950 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.96389 0.47992 0 331 -5.90970 0.39944 0 332 -5.86880 0.33216 0 333 -5.79264 0.21119 1 330 -5.96422 0.48037 1 331 -5.88227 0.35459 1 332 -5.85248 0.30504 1 333 -5.80200 0.22491 Gap: 0.013 eV Transition (v -> c): (s=0, k=1, n=331, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=332, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00495 -0.01237 -0.33208 1 O -0.00237 0.00519 0.48481 2 O -0.44556 0.00089 -0.66483 3 O 0.44765 0.00088 -0.66469 4 O -0.01129 -0.02513 0.08488 5 O -0.02564 -0.03148 0.64890 6 O 0.02458 -0.00206 -0.06531 7 O -0.02919 -0.00860 -0.07571 8 O 0.14000 0.02892 -0.01915 9 O 0.07759 -0.01526 -0.23014 10 O 0.02879 0.00967 -0.00267 11 O -0.01530 -0.02399 0.00896 12 O 0.06444 0.02477 0.22674 13 O -0.08403 -0.03236 -0.26866 14 O -0.00354 0.00492 -0.32459 15 O -0.00099 0.01469 0.45458 16 O -0.44986 0.00038 -0.66561 17 O 0.45013 0.00039 -0.66471 18 O 0.00245 0.05875 0.00057 19 O -0.02076 -0.09838 0.45640 20 O -0.03339 -0.00194 0.01366 21 O 0.02941 -0.00131 0.00082 22 O -0.02924 -0.07973 0.05152 23 O 0.08401 0.00372 0.40674 24 O -0.01882 0.03851 -0.03230 25 O 0.02072 0.02167 -0.01239 26 O -0.06843 -0.12014 0.28914 27 O -0.39823 0.07055 0.18735 28 O -0.00404 -0.00895 -0.32522 29 O -0.00108 -0.01782 0.45341 30 O -0.44587 -0.00149 -0.66566 31 O 0.44792 -0.00127 -0.66571 32 O 0.00234 0.00142 0.05995 33 O -0.02335 0.03770 0.48667 34 O 0.02807 -0.01138 -0.07270 35 O -0.03255 -0.00636 -0.08211 36 O -0.01228 0.12800 -0.04733 37 O 0.06614 -0.04129 0.19573 38 O -0.01009 -0.02351 0.06301 39 O 0.02686 0.01841 0.06905 40 O -0.01266 0.03864 -0.10775 41 O -0.02393 0.00487 -0.18262 42 O 0.16051 0.07043 -0.19544 43 O 0.00055 -0.00069 1.44912 44 O -0.00061 0.00166 1.41959 45 O -0.00019 0.00303 1.42091 46 Ru -0.00210 -0.00025 1.63342 47 Ru -0.00139 0.02080 -2.41000 48 Ru 0.00698 -0.02392 -0.55250 49 Ru 0.02732 0.04470 -0.21741 50 Ru 0.01977 0.02408 0.01909 51 Ru 0.00131 0.03737 0.06047 52 Ru 0.26578 -0.00656 0.14271 53 Ru -0.00104 -0.10403 0.09476 54 Ru -0.00166 0.00319 1.63071 55 Ru 0.00088 -0.00276 -2.36690 56 Ru -0.00379 -0.16642 -0.17099 57 Ru 0.03007 -0.01196 -0.24946 58 Ru -0.00696 -0.01173 -0.04649 59 Ru 0.01817 -0.00510 0.06547 60 Ru -0.05961 -0.05351 -0.12476 61 Ru -0.00166 -0.00341 1.63241 62 Ru -0.00197 -0.01814 -2.41350 63 Ru -0.00213 0.16387 -0.18876 64 Ru 0.02742 -0.00726 -0.21922 65 Ru -0.00554 0.00709 -0.02774 66 Ru 0.00109 -0.01397 0.07780 67 Ru 0.02458 0.01134 0.00587 68 O 0.04450 -0.02170 0.19547 69 O 0.19545 -0.14178 -0.25362 70 Ti -0.15549 -0.11222 0.04867 71 Ti -0.14122 0.27240 0.23981 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198197 -0.009762 20.120422 ( 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 0.001922 -0.013135 23.434569 ( 0.0000, 0.0000, 0.0000) 9 O 3.181472 -0.009249 22.839300 ( 0.0000, 0.0000, 0.0000) 10 O 1.230941 1.540026 21.436367 ( 0.0000, 0.0000, 0.0000) 11 O 5.156767 1.548738 21.445107 ( 0.0000, 0.0000, 0.0000) 12 O -0.017297 0.008138 25.900756 ( 0.0000, 0.0000, 0.0000) 13 O 4.492490 1.594825 24.743756 ( 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 3.194366 3.070560 20.143285 ( 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 0.056114 3.204518 23.427218 ( 0.0000, 0.0000, 0.0000) 23 O 3.192776 3.103502 22.576161 ( 0.0000, 0.0000, 0.0000) 24 O 1.252886 4.656103 21.378805 ( 0.0000, 0.0000, 0.0000) 25 O 5.138147 4.653592 21.387647 ( 0.0000, 0.0000, 0.0000) 26 O 0.128688 3.153755 25.798832 ( 0.0000, 0.0000, 0.0000) 27 O 3.588771 4.624102 25.055091 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195584 6.246689 20.145034 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.057409 6.108946 23.442523 ( 0.0000, 0.0000, 0.0000) 37 O 3.194660 6.207891 22.628401 ( 0.0000, 0.0000, 0.0000) 38 O 1.238471 7.767152 21.424997 ( 0.0000, 0.0000, 0.0000) 39 O 5.147741 7.757166 21.436254 ( 0.0000, 0.0000, 0.0000) 40 O 0.100641 6.185523 25.867471 ( 0.0000, 0.0000, 0.0000) 41 O 4.476465 7.704579 24.759811 ( 0.0000, 0.0000, 0.0000) 42 O 1.980088 7.685644 24.775236 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.007146 -0.012504 21.460408 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192442 1.476839 21.375226 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203998 -0.011102 24.817340 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.055619 1.528583 24.750651 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001094 3.111317 21.451192 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194328 4.660583 21.304587 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.209733 4.681304 24.817452 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001184 6.201993 21.450271 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192365 7.824353 21.382415 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.044503 7.800421 24.780158 ( 0.0000, 0.0000, 0.0000) 68 O 3.206189 0.009074 26.528484 ( 0.0000, 0.0000, 0.0000) 69 O 1.986501 1.633651 24.766064 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.268054 6.347711 24.442706 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.283100 2.925717 24.383192 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:17:08 -2.40 +inf -521.290468 3 1 iter: 2 02:18:06 -2.14 -2.45 -541.230780 3 1 iter: 3 02:19:03 -2.38 -1.50 -521.086267 4 1 iter: 4 02:20:00 -3.14 -2.90 -521.072127 3 1 iter: 5 02:20:58 -3.70 -3.23 -521.064609 3 1 iter: 6 02:21:55 -4.19 -3.19 -521.064001 3 1 iter: 7 02:22:53 -4.42 -3.43 -521.062393 3 1 iter: 8 02:23:50 -4.38 -3.59 -521.083736 3 1 iter: 9 02:24:47 -5.11 -3.02 -521.064005 3 1 iter: 10 02:25:45 -5.18 -3.66 -521.064290 2 1 iter: 11 02:26:42 -4.96 -3.70 -521.063762 3 1 iter: 12 02:27:40 -5.01 -3.41 -521.063812 3 1 iter: 13 02:28:37 -5.43 -3.83 -521.061757 2 1 iter: 14 02:29:34 -6.14 -4.05 -521.062919 2 1 iter: 15 02:30:32 -6.23 -4.02 -521.062542 2 1 iter: 16 02:31:29 -6.39 -4.23 -521.061923 2 1 iter: 17 02:32:27 -6.43 -4.20 -521.062627 2 1 iter: 18 02:33:24 -6.35 -4.28 -521.062395 2 1 iter: 19 02:34:21 -6.70 -4.35 -521.062423 2 1 iter: 20 02:35:19 -6.97 -4.47 -521.062321 2 1 iter: 21 02:36:16 -7.22 -4.61 -521.062328 2 1 iter: 22 02:37:14 -7.62 -4.75 -521.062332 2 1 Converged after 22 iterations. Dipole moment: (-83.842112, -45.897120, -0.126791) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +434.813576 Potential: -589.500552 External: +0.000000 XC: -388.507236 Entropy (-ST): -1.651547 Local: +22.957654 -------------------------- Free energy: -521.888105 Extrapolated: -521.062332 Dipole-layer corrected work functions: 5.681715, 6.066387 eV Fermi level: -5.87405 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.96869 0.48026 0 331 -5.91570 0.40176 0 332 -5.87502 0.33494 0 333 -5.79715 0.21113 1 330 -5.96956 0.48142 1 331 -5.88690 0.35472 1 332 -5.85652 0.30419 1 333 -5.80594 0.22402 No gap Forces in eV/Ang: 0 O -0.00519 -0.01153 -0.33292 1 O -0.00227 0.00586 0.48434 2 O -0.44569 0.00068 -0.66466 3 O 0.44793 0.00060 -0.66456 4 O -0.01131 -0.01527 0.09286 5 O -0.02757 -0.03437 0.66069 6 O 0.02440 -0.00358 -0.06487 7 O -0.02942 -0.00977 -0.07621 8 O 0.14782 0.02966 -0.01892 9 O 0.09042 -0.01742 -0.23317 10 O 0.03529 0.01320 -0.00745 11 O -0.02010 -0.02314 0.00532 12 O 0.05479 0.01132 0.22138 13 O -0.08080 0.00613 -0.26553 14 O -0.00373 0.00474 -0.32454 15 O -0.00109 0.01463 0.45223 16 O -0.45027 0.00040 -0.66543 17 O 0.45065 0.00042 -0.66457 18 O 0.00273 0.05774 0.01680 19 O -0.02219 -0.10239 0.45716 20 O -0.03407 -0.00047 0.01360 21 O 0.02976 0.00028 0.00050 22 O -0.02318 -0.08146 0.06161 23 O 0.07220 0.01570 0.46673 24 O -0.01691 0.03665 -0.01992 25 O 0.02100 0.02445 -0.00067 26 O -0.08884 -0.10208 0.24303 27 O -0.35229 0.07600 0.16424 28 O -0.00423 -0.01027 -0.32507 29 O -0.00125 -0.01736 0.45361 30 O -0.44604 -0.00132 -0.66542 31 O 0.44830 -0.00103 -0.66548 32 O 0.00447 -0.01859 0.06597 33 O -0.02580 0.04138 0.48698 34 O 0.02954 -0.01148 -0.07561 35 O -0.03431 -0.00684 -0.08576 36 O -0.00774 0.15651 -0.06826 37 O 0.06535 -0.05060 0.24056 38 O -0.00620 -0.02369 0.06556 39 O 0.02333 0.02166 0.07120 40 O -0.01358 0.03627 -0.05256 41 O -0.01332 -0.02928 -0.17549 42 O 0.12865 0.05174 -0.18545 43 O 0.00067 -0.00114 1.45189 44 O -0.00065 0.00137 1.42175 45 O -0.00029 0.00394 1.42350 46 Ru -0.00223 -0.00017 1.63389 47 Ru -0.00162 0.02127 -2.40862 48 Ru 0.00696 -0.03012 -0.55253 49 Ru 0.02867 0.04192 -0.21459 50 Ru 0.02323 0.02641 0.01584 51 Ru 0.00288 0.03774 0.06643 52 Ru 0.23102 -0.00608 0.12552 53 Ru -0.00649 -0.11239 0.08440 54 Ru -0.00171 0.00294 1.63111 55 Ru 0.00098 -0.00366 -2.36491 56 Ru -0.00392 -0.16689 -0.18210 57 Ru 0.03103 -0.00759 -0.24741 58 Ru -0.00477 -0.01746 -0.04031 59 Ru 0.01881 -0.00376 0.05891 60 Ru -0.12472 -0.04131 -0.12328 61 Ru -0.00179 -0.00320 1.63278 62 Ru -0.00216 -0.01816 -2.41203 63 Ru -0.00192 0.16871 -0.18634 64 Ru 0.02900 -0.00743 -0.21376 65 Ru -0.00424 0.01687 -0.03022 66 Ru 0.00404 -0.01135 0.06389 67 Ru 0.01974 0.00295 -0.00349 68 O 0.04569 -0.01983 0.20162 69 O 0.15969 -0.12503 -0.25654 70 Ti -0.11930 -0.07890 0.01643 71 Ti -0.09935 0.24035 0.22987 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197860 -0.011255 20.120489 ( 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 0.005279 -0.012467 23.435624 ( 0.0000, 0.0000, 0.0000) 9 O 3.182122 -0.008928 22.838526 ( 0.0000, 0.0000, 0.0000) 10 O 1.230752 1.540088 21.436749 ( 0.0000, 0.0000, 0.0000) 11 O 5.156849 1.548441 21.446173 ( 0.0000, 0.0000, 0.0000) 12 O -0.016693 0.010556 25.910508 ( 0.0000, 0.0000, 0.0000) 13 O 4.495456 1.593596 24.741570 ( 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 3.194193 3.070780 20.142035 ( 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 0.057719 3.207997 23.428962 ( 0.0000, 0.0000, 0.0000) 23 O 3.194662 3.103227 22.575041 ( 0.0000, 0.0000, 0.0000) 24 O 1.252834 4.657052 21.376031 ( 0.0000, 0.0000, 0.0000) 25 O 5.138057 4.654169 21.385931 ( 0.0000, 0.0000, 0.0000) 26 O 0.131317 3.151955 25.805295 ( 0.0000, 0.0000, 0.0000) 27 O 3.553821 4.623893 25.074546 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195558 6.248131 20.145337 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.059136 6.107239 23.443999 ( 0.0000, 0.0000, 0.0000) 37 O 3.196110 6.206411 22.629382 ( 0.0000, 0.0000, 0.0000) 38 O 1.237886 7.766339 21.427090 ( 0.0000, 0.0000, 0.0000) 39 O 5.148234 7.756867 21.439010 ( 0.0000, 0.0000, 0.0000) 40 O 0.103167 6.186398 25.859444 ( 0.0000, 0.0000, 0.0000) 41 O 4.479541 7.706352 24.756866 ( 0.0000, 0.0000, 0.0000) 42 O 1.983952 7.687136 24.773234 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.007071 -0.012473 21.461757 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192263 1.476582 21.374603 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210443 -0.010745 24.817462 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.058107 1.527218 24.755925 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001244 3.111841 21.450866 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194488 4.660754 21.304185 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.213109 4.677779 24.816427 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001267 6.201523 21.451248 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192153 7.824104 21.384367 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.046763 7.804199 24.781933 ( 0.0000, 0.0000, 0.0000) 68 O 3.208389 0.006789 26.528484 ( 0.0000, 0.0000, 0.0000) 69 O 1.990461 1.632446 24.765536 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.266351 6.347341 24.445553 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.281681 2.926980 24.384063 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:39:21 -2.41 +inf -521.089854 3 1 iter: 2 02:40:18 -3.23 -3.11 -521.274361 3 1 iter: 3 02:41:16 -3.57 -2.53 -521.220946 3 1 iter: 4 02:42:14 -4.08 -2.48 -521.084643 3 1 iter: 5 02:43:11 -4.64 -3.26 -521.085403 3 1 iter: 6 02:44:08 -4.81 -3.50 -521.083758 3 1 iter: 7 02:45:05 -4.99 -3.62 -521.084198 2 1 iter: 8 02:46:03 -5.00 -3.72 -521.089159 3 1 iter: 9 02:47:00 -5.39 -3.37 -521.082533 2 1 iter: 10 02:47:57 -5.23 -3.45 -521.083632 3 1 iter: 11 02:48:54 -5.11 -3.56 -521.084350 3 1 iter: 12 02:49:52 -5.34 -3.98 -521.084848 2 1 iter: 13 02:50:49 -5.81 -3.77 -521.083235 2 1 iter: 14 02:51:46 -6.40 -4.11 -521.083753 2 1 iter: 15 02:52:44 -6.25 -4.18 -521.083261 2 1 iter: 16 02:53:41 -6.21 -4.36 -521.083023 2 1 iter: 17 02:54:39 -6.56 -4.31 -521.083316 2 1 iter: 18 02:55:36 -6.73 -4.25 -521.083503 2 1 iter: 19 02:56:33 -6.69 -4.30 -521.082964 2 1 iter: 20 02:57:30 -6.75 -4.40 -521.083127 2 1 iter: 21 02:58:28 -7.02 -4.44 -521.083270 2 1 iter: 22 02:59:25 -7.41 -4.75 -521.083062 2 1 Converged after 22 iterations. Dipole moment: (-84.500598, -45.875696, -0.129790) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +434.040133 Potential: -588.897681 External: +0.000000 XC: -388.371115 Entropy (-ST): -1.648801 Local: +22.970002 -------------------------- Free energy: -521.907463 Extrapolated: -521.083062 Dipole-layer corrected work functions: 5.681915, 6.075687 eV Fermi level: -5.87880 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.97321 0.47994 0 331 -5.92215 0.40447 0 332 -5.88174 0.33824 0 333 -5.80180 0.21099 1 330 -5.97447 0.48164 1 331 -5.89146 0.35441 1 332 -5.86055 0.30299 1 333 -5.81043 0.22362 No gap Forces in eV/Ang: 0 O -0.00540 -0.01076 -0.33318 1 O -0.00214 0.00655 0.48542 2 O -0.44548 0.00081 -0.66464 3 O 0.44786 0.00067 -0.66456 4 O -0.01196 -0.00585 0.10005 5 O -0.02931 -0.03689 0.67246 6 O 0.02401 -0.00468 -0.06446 7 O -0.02942 -0.01052 -0.07655 8 O 0.14636 0.03160 -0.02286 9 O 0.10196 -0.01955 -0.22918 10 O 0.04216 0.01668 -0.01254 11 O -0.02466 -0.02192 -0.00025 12 O 0.07316 -0.01128 0.14744 13 O -0.08187 0.04527 -0.25242 14 O -0.00387 0.00470 -0.32457 15 O -0.00114 0.01503 0.45047 16 O -0.45029 0.00042 -0.66536 17 O 0.45078 0.00046 -0.66452 18 O 0.00380 0.05676 0.03626 19 O -0.02370 -0.10535 0.45818 20 O -0.03493 0.00073 0.01368 21 O 0.03031 0.00165 0.00046 22 O -0.00439 -0.09056 0.06152 23 O 0.05935 0.02793 0.51157 24 O -0.01328 0.02841 -0.00419 25 O 0.02251 0.02478 0.00846 26 O -0.08401 -0.08559 0.21498 27 O -0.25652 0.08631 0.12300 28 O -0.00435 -0.01158 -0.32499 29 O -0.00140 -0.01737 0.45445 30 O -0.44589 -0.00151 -0.66531 31 O 0.44830 -0.00114 -0.66538 32 O 0.00596 -0.03909 0.07044 33 O -0.02814 0.04405 0.48766 34 O 0.03041 -0.01184 -0.07830 35 O -0.03548 -0.00763 -0.08895 36 O 0.00126 0.18377 -0.08597 37 O 0.05855 -0.06004 0.27533 38 O -0.00235 -0.02231 0.06498 39 O 0.01916 0.02451 0.07045 40 O -0.00657 0.00747 0.00630 41 O -0.00679 -0.05716 -0.16555 42 O 0.08414 0.03498 -0.16147 43 O 0.00077 -0.00153 1.45158 44 O -0.00067 0.00181 1.42093 45 O -0.00038 0.00410 1.42307 46 Ru -0.00235 -0.00006 1.63500 47 Ru -0.00181 0.02239 -2.40926 48 Ru 0.00669 -0.03666 -0.54976 49 Ru 0.02994 0.03912 -0.21300 50 Ru 0.02703 0.02802 0.01174 51 Ru 0.00341 0.03710 0.06892 52 Ru 0.19759 -0.00819 0.10475 53 Ru -0.00175 -0.11979 0.07431 54 Ru -0.00177 0.00333 1.63220 55 Ru 0.00107 -0.00453 -2.36579 56 Ru -0.00413 -0.16598 -0.19097 57 Ru 0.03188 -0.00323 -0.24539 58 Ru 0.00154 -0.01834 -0.03806 59 Ru 0.01510 -0.00274 0.04679 60 Ru -0.14276 -0.01988 -0.11789 61 Ru -0.00192 -0.00369 1.63386 62 Ru -0.00228 -0.01888 -2.41256 63 Ru -0.00179 0.17213 -0.18209 64 Ru 0.03044 -0.00771 -0.21010 65 Ru 0.00163 0.02303 -0.03405 66 Ru 0.00531 -0.01112 0.04951 67 Ru 0.02633 -0.00401 -0.01593 68 O 0.04100 -0.01052 0.20536 69 O 0.12830 -0.10802 -0.25325 70 Ti -0.10882 -0.04742 -0.00272 71 Ti -0.08632 0.20783 0.22551 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197429 -0.012812 20.121126 ( 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 0.009505 -0.011557 23.436455 ( 0.0000, 0.0000, 0.0000) 9 O 3.183473 -0.008755 22.836416 ( 0.0000, 0.0000, 0.0000) 10 O 1.230868 1.540274 21.436992 ( 0.0000, 0.0000, 0.0000) 11 O 5.156759 1.548019 21.447177 ( 0.0000, 0.0000, 0.0000) 12 O -0.015437 0.012710 25.920244 ( 0.0000, 0.0000, 0.0000) 13 O 4.498336 1.592260 24.737920 ( 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 3.194054 3.071372 20.141129 ( 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 0.059543 3.210827 23.430920 ( 0.0000, 0.0000, 0.0000) 23 O 3.196825 3.103214 22.576226 ( 0.0000, 0.0000, 0.0000) 24 O 1.252694 4.658052 21.373323 ( 0.0000, 0.0000, 0.0000) 25 O 5.138178 4.654895 21.384309 ( 0.0000, 0.0000, 0.0000) 26 O 0.133517 3.149711 25.812792 ( 0.0000, 0.0000, 0.0000) 27 O 3.519067 4.624784 25.094329 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195584 6.249157 20.146020 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.060971 6.107033 23.444779 ( 0.0000, 0.0000, 0.0000) 37 O 3.197855 6.204506 22.631197 ( 0.0000, 0.0000, 0.0000) 38 O 1.237266 7.765418 21.429581 ( 0.0000, 0.0000, 0.0000) 39 O 5.148853 7.756745 21.442208 ( 0.0000, 0.0000, 0.0000) 40 O 0.105732 6.187039 25.851995 ( 0.0000, 0.0000, 0.0000) 41 O 4.482887 7.707944 24.752983 ( 0.0000, 0.0000, 0.0000) 42 O 1.987867 7.688922 24.770453 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.006796 -0.012291 21.463164 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192124 1.476755 21.374627 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.217765 -0.010387 24.818148 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.060750 1.525345 24.761858 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001295 3.112298 21.450400 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194675 4.660818 21.304470 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.215054 4.674346 24.814764 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001241 6.201211 21.452064 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191989 7.823647 21.386917 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.049305 7.807741 24.783633 ( 0.0000, 0.0000, 0.0000) 68 O 3.210805 0.004575 26.529413 ( 0.0000, 0.0000, 0.0000) 69 O 1.994695 1.630203 24.763443 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.263877 6.346536 24.449061 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.279532 2.929686 24.387190 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:01:33 -2.38 +inf -521.169826 3 1 iter: 2 03:02:30 -2.64 -2.73 -526.406320 3 1 iter: 3 03:03:28 -2.94 -1.72 -521.123538 3 1 iter: 4 03:04:25 -3.63 -2.96 -521.107829 3 1 iter: 5 03:05:22 -4.14 -3.31 -521.108656 3 1 iter: 6 03:06:19 -4.58 -3.30 -521.102786 3 1 iter: 7 03:07:17 -4.70 -3.43 -521.104101 3 1 iter: 8 03:08:14 -4.82 -3.63 -521.112147 2 1 iter: 9 03:09:11 -5.42 -3.26 -521.104007 2 1 iter: 10 03:10:08 -5.38 -3.62 -521.105506 2 1 iter: 11 03:11:05 -4.86 -3.66 -521.103188 3 1 iter: 12 03:12:03 -5.37 -3.81 -521.102808 2 1 iter: 13 03:13:00 -5.99 -3.79 -521.103656 2 1 iter: 14 03:13:57 -6.19 -3.98 -521.103997 2 1 iter: 15 03:14:54 -6.61 -4.07 -521.103383 2 1 iter: 16 03:15:51 -6.27 -4.16 -521.103815 2 1 iter: 17 03:16:48 -6.22 -4.52 -521.104239 2 1 iter: 18 03:17:46 -6.84 -4.23 -521.103534 2 1 iter: 19 03:18:43 -6.98 -4.56 -521.103614 2 1 iter: 20 03:19:40 -7.24 -4.55 -521.103681 2 1 iter: 21 03:20:38 -7.52 -4.67 -521.103694 2 1 Converged after 21 iterations. Dipole moment: (-85.250746, -45.848064, -0.132784) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +433.030041 Potential: -588.106558 External: +0.000000 XC: -388.189167 Entropy (-ST): -1.647127 Local: +22.985553 -------------------------- Free energy: -521.927258 Extrapolated: -521.103694 Dipole-layer corrected work functions: 5.681686, 6.084541 eV Fermi level: -5.88311 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.97769 0.48017 0 331 -5.92759 0.40626 0 332 -5.88764 0.34087 0 333 -5.80638 0.21137 1 330 -5.97910 0.48207 1 331 -5.89598 0.35475 1 332 -5.86425 0.30198 1 333 -5.81469 0.22354 No gap Forces in eV/Ang: 0 O -0.00551 -0.00963 -0.33396 1 O -0.00192 0.00713 0.48676 2 O -0.44484 0.00070 -0.66480 3 O 0.44736 0.00051 -0.66475 4 O -0.01217 0.00734 0.10559 5 O -0.03117 -0.03973 0.68579 6 O 0.02338 -0.00592 -0.06296 7 O -0.02915 -0.01128 -0.07599 8 O 0.13484 0.02937 -0.02583 9 O 0.11141 -0.02077 -0.20834 10 O 0.04636 0.01976 -0.01533 11 O -0.02608 -0.01792 -0.00245 12 O 0.07626 -0.05453 0.12644 13 O -0.07554 0.09891 -0.23235 14 O -0.00403 0.00441 -0.32464 15 O -0.00123 0.01498 0.44775 16 O -0.44986 0.00045 -0.66551 17 O 0.45047 0.00050 -0.66467 18 O 0.00589 0.05009 0.05667 19 O -0.02543 -0.10806 0.45800 20 O -0.03551 0.00203 0.01350 21 O 0.03064 0.00312 0.00007 22 O 0.00606 -0.10804 0.06178 23 O 0.05511 0.04762 0.54278 24 O -0.00561 0.01468 0.01365 25 O 0.01978 0.02279 0.02416 26 O -0.08087 -0.05115 0.15481 27 O -0.17834 0.04656 0.05792 28 O -0.00443 -0.01287 -0.32498 29 O -0.00162 -0.01669 0.45419 30 O -0.44531 -0.00145 -0.66536 31 O 0.44787 -0.00102 -0.66544 32 O 0.00760 -0.05366 0.07078 33 O -0.03065 0.04744 0.48681 34 O 0.03134 -0.01218 -0.07997 35 O -0.03667 -0.00854 -0.09135 36 O -0.00276 0.19235 -0.09614 37 O 0.05676 -0.07338 0.30364 38 O 0.00046 -0.01881 0.06100 39 O 0.01557 0.02280 0.07067 40 O -0.00651 -0.00593 0.03618 41 O -0.00838 -0.09221 -0.14746 42 O 0.03743 0.03492 -0.13290 43 O 0.00085 -0.00195 1.45223 44 O -0.00071 0.00187 1.42171 45 O -0.00048 0.00479 1.42418 46 Ru -0.00243 -0.00007 1.63411 47 Ru -0.00203 0.02224 -2.40854 48 Ru 0.00622 -0.04295 -0.53811 49 Ru 0.03096 0.03535 -0.21098 50 Ru 0.02924 0.03069 0.00923 51 Ru 0.00653 0.03808 0.07396 52 Ru 0.15625 -0.01284 0.09123 53 Ru -0.01063 -0.11518 0.06122 54 Ru -0.00180 0.00315 1.63146 55 Ru 0.00116 -0.00531 -2.36445 56 Ru -0.00421 -0.16405 -0.19561 57 Ru 0.03243 0.00132 -0.24364 58 Ru 0.00353 -0.02316 -0.02708 59 Ru 0.01696 -0.00305 0.04114 60 Ru -0.19776 -0.00975 -0.09789 61 Ru -0.00202 -0.00348 1.63291 62 Ru -0.00240 -0.01853 -2.41189 63 Ru -0.00140 0.17347 -0.17204 64 Ru 0.03151 -0.00752 -0.20591 65 Ru 0.00186 0.03137 -0.03203 66 Ru 0.00940 -0.01574 0.03540 67 Ru 0.01665 -0.00586 -0.02023 68 O 0.04157 -0.00175 0.18790 69 O 0.10070 -0.09796 -0.24211 70 Ti -0.06982 0.00431 -0.03366 71 Ti -0.04584 0.15287 0.19417 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196883 -0.014377 20.122496 ( 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 0.014683 -0.010406 23.436998 ( 0.0000, 0.0000, 0.0000) 9 O 3.185717 -0.008749 22.832927 ( 0.0000, 0.0000, 0.0000) 10 O 1.231342 1.540621 21.437092 ( 0.0000, 0.0000, 0.0000) 11 O 5.156502 1.547492 21.448159 ( 0.0000, 0.0000, 0.0000) 12 O -0.013602 0.014050 25.930874 ( 0.0000, 0.0000, 0.0000) 13 O 4.501257 1.591093 24.732502 ( 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 3.193980 3.072337 20.140730 ( 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 0.061519 3.212616 23.433175 ( 0.0000, 0.0000, 0.0000) 23 O 3.199541 3.103697 22.580331 ( 0.0000, 0.0000, 0.0000) 24 O 1.252517 4.658989 21.370768 ( 0.0000, 0.0000, 0.0000) 25 O 5.138501 4.655773 21.382966 ( 0.0000, 0.0000, 0.0000) 26 O 0.135134 3.147274 25.820989 ( 0.0000, 0.0000, 0.0000) 27 O 3.484276 4.626186 25.114015 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195686 6.249721 20.147138 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.062692 6.108466 23.444776 ( 0.0000, 0.0000, 0.0000) 37 O 3.200093 6.201937 22.634124 ( 0.0000, 0.0000, 0.0000) 38 O 1.236575 7.764400 21.432545 ( 0.0000, 0.0000, 0.0000) 39 O 5.149654 7.756767 21.446021 ( 0.0000, 0.0000, 0.0000) 40 O 0.108229 6.187638 25.844830 ( 0.0000, 0.0000, 0.0000) 41 O 4.486429 7.709099 24.748037 ( 0.0000, 0.0000, 0.0000) 42 O 1.991771 7.691377 24.766763 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.006284 -0.011880 21.464678 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192091 1.477501 21.375541 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.226104 -0.010090 24.819619 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.063322 1.522966 24.768585 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001290 3.112582 21.449908 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195000 4.660712 21.305749 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.214445 4.670831 24.812563 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001173 6.201164 21.452772 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.191947 7.822847 21.390199 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.051889 7.811148 24.785385 ( 0.0000, 0.0000, 0.0000) 68 O 3.213602 0.002468 26.531220 ( 0.0000, 0.0000, 0.0000) 69 O 1.999383 1.626479 24.759432 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.260903 6.345619 24.453144 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.276886 2.933815 24.392729 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:22:46 -2.30 +inf -521.235265 3 1 iter: 2 03:23:43 -2.26 -2.53 -533.260475 3 1 iter: 3 03:24:40 -2.44 -1.58 -521.192060 3 1 iter: 4 03:25:38 -3.19 -2.75 -521.174753 3 1 iter: 5 03:26:35 -3.86 -2.76 -521.138007 3 1 iter: 6 03:27:33 -4.11 -3.24 -521.126646 3 1 iter: 7 03:28:30 -4.72 -3.39 -521.128392 2 1 iter: 8 03:29:28 -4.67 -3.49 -521.130352 3 1 iter: 9 03:30:25 -4.83 -3.41 -521.126519 2 1 iter: 10 03:31:23 -5.01 -3.71 -521.129338 2 1 iter: 11 03:32:20 -5.08 -3.43 -521.126041 3 1 iter: 12 03:33:18 -5.29 -3.59 -521.123628 3 1 iter: 13 03:34:15 -5.94 -3.75 -521.124107 2 1 iter: 14 03:35:13 -6.05 -3.78 -521.125552 2 1 iter: 15 03:36:10 -6.32 -4.09 -521.124556 2 1 iter: 16 03:37:08 -6.48 -4.02 -521.125290 2 1 iter: 17 03:38:06 -6.75 -4.27 -521.125294 2 1 iter: 18 03:39:03 -6.83 -4.28 -521.125186 2 1 iter: 19 03:40:00 -6.56 -4.38 -521.124886 2 1 iter: 20 03:40:58 -6.59 -4.21 -521.125511 2 1 iter: 21 03:41:55 -6.94 -4.57 -521.125280 2 1 iter: 22 03:42:52 -7.19 -4.79 -521.125232 2 1 iter: 23 03:43:50 -7.35 -4.78 -521.125470 2 1 iter: 24 03:44:48 -7.48 -4.73 -521.125413 2 1 Converged after 24 iterations. Dipole moment: (-86.030745, -45.778376, -0.135180) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +431.823943 Potential: -587.144792 External: +0.000000 XC: -387.971629 Entropy (-ST): -1.647563 Local: +22.990847 -------------------------- Free energy: -521.949194 Extrapolated: -521.125413 Dipole-layer corrected work functions: 5.681024, 6.091148 eV Fermi level: -5.88609 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98120 0.48089 0 331 -5.93125 0.40735 0 332 -5.89239 0.34384 0 333 -5.80982 0.21205 1 330 -5.98263 0.48280 1 331 -5.89937 0.35545 1 332 -5.86667 0.30107 1 333 -5.81808 0.22417 No gap Forces in eV/Ang: 0 O -0.00554 -0.00820 -0.33316 1 O -0.00158 0.00792 0.49163 2 O -0.44412 0.00092 -0.66419 3 O 0.44676 0.00068 -0.66416 4 O -0.01193 0.02390 0.11035 5 O -0.03288 -0.04249 0.70086 6 O 0.02217 -0.00689 -0.05975 7 O -0.02824 -0.01160 -0.07363 8 O 0.11407 0.01922 -0.02178 9 O 0.11591 -0.01723 -0.16511 10 O 0.04851 0.02255 -0.01630 11 O -0.02490 -0.01159 -0.00397 12 O 0.07527 -0.07454 0.05940 13 O -0.06124 0.15903 -0.18715 14 O -0.00412 0.00405 -0.32384 15 O -0.00132 0.01515 0.44658 16 O -0.44929 0.00032 -0.66493 17 O 0.45001 0.00037 -0.66407 18 O 0.00885 0.03827 0.07707 19 O -0.02746 -0.10989 0.45913 20 O -0.03629 0.00309 0.01395 21 O 0.03124 0.00438 0.00048 22 O 0.01457 -0.12491 0.05696 23 O 0.04228 0.07584 0.53087 24 O 0.00326 -0.00200 0.03634 25 O 0.01716 0.01767 0.03943 26 O -0.07169 -0.02305 0.07727 27 O -0.11601 0.05585 0.04039 28 O -0.00442 -0.01419 -0.32391 29 O -0.00189 -0.01633 0.45552 30 O -0.44468 -0.00154 -0.66463 31 O 0.44734 -0.00106 -0.66472 32 O 0.00862 -0.06208 0.06830 33 O -0.03322 0.05085 0.48612 34 O 0.03155 -0.01260 -0.07968 35 O -0.03715 -0.00967 -0.09173 36 O -0.00606 0.17315 -0.09370 37 O 0.05117 -0.08819 0.32013 38 O 0.00502 -0.01242 0.05118 39 O 0.01305 0.01964 0.06634 40 O -0.01040 -0.01354 0.05427 41 O -0.01435 -0.12804 -0.11534 42 O 0.00429 0.03751 -0.10538 43 O 0.00092 -0.00187 1.45421 44 O -0.00076 0.00243 1.42405 45 O -0.00058 0.00453 1.42702 46 Ru -0.00247 0.00028 1.63411 47 Ru -0.00222 0.02221 -2.40295 48 Ru 0.00533 -0.04907 -0.51333 49 Ru 0.03159 0.03098 -0.20765 50 Ru 0.03074 0.03193 0.00504 51 Ru 0.01018 0.03520 0.07700 52 Ru 0.10341 -0.01514 0.06559 53 Ru -0.01263 -0.11220 0.04110 54 Ru -0.00182 0.00319 1.63162 55 Ru 0.00128 -0.00632 -2.35884 56 Ru -0.00425 -0.16074 -0.19167 57 Ru 0.03269 0.00567 -0.24053 58 Ru 0.00714 -0.02743 -0.01578 59 Ru 0.01787 -0.00402 0.03024 60 Ru -0.23988 0.00340 -0.07808 61 Ru -0.00210 -0.00388 1.63281 62 Ru -0.00244 -0.01810 -2.40560 63 Ru -0.00088 0.17261 -0.15370 64 Ru 0.03218 -0.00699 -0.20062 65 Ru 0.00352 0.03698 -0.02951 66 Ru 0.01304 -0.01946 0.01700 67 Ru 0.00815 -0.00301 -0.02739 68 O 0.05462 0.00103 0.16476 69 O 0.06079 -0.08406 -0.20888 70 Ti -0.03771 0.06107 -0.06502 71 Ti -0.00642 0.06972 0.15020 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196220 -0.015779 20.124733 ( 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 0.020660 -0.009165 23.437334 ( 0.0000, 0.0000, 0.0000) 9 O 3.188928 -0.008843 22.828448 ( 0.0000, 0.0000, 0.0000) 10 O 1.232212 1.541161 21.437047 ( 0.0000, 0.0000, 0.0000) 11 O 5.156094 1.546916 21.449106 ( 0.0000, 0.0000, 0.0000) 12 O -0.011166 0.014700 25.941383 ( 0.0000, 0.0000, 0.0000) 13 O 4.504314 1.590668 24.725725 ( 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 3.194014 3.073577 20.141049 ( 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 0.063657 3.213117 23.435673 ( 0.0000, 0.0000, 0.0000) 23 O 3.202641 3.105026 22.587322 ( 0.0000, 0.0000, 0.0000) 24 O 1.252373 4.659716 21.368630 ( 0.0000, 0.0000, 0.0000) 25 O 5.139038 4.656743 21.382042 ( 0.0000, 0.0000, 0.0000) 26 O 0.136196 3.144704 25.829236 ( 0.0000, 0.0000, 0.0000) 27 O 3.449763 4.628895 25.134054 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.195869 6.249782 20.148713 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.064250 6.111251 23.444063 ( 0.0000, 0.0000, 0.0000) 37 O 3.202790 6.198517 22.638449 ( 0.0000, 0.0000, 0.0000) 38 O 1.235866 7.763357 21.435885 ( 0.0000, 0.0000, 0.0000) 39 O 5.150654 7.756917 21.450415 ( 0.0000, 0.0000, 0.0000) 40 O 0.110529 6.188210 25.838025 ( 0.0000, 0.0000, 0.0000) 41 O 4.490018 7.709459 24.742296 ( 0.0000, 0.0000, 0.0000) 42 O 1.995667 7.694574 24.762192 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.005503 -0.011213 21.466246 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192207 1.478793 21.377431 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.235101 -0.009857 24.821635 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.065859 1.519946 24.775891 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001175 3.112638 21.449434 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195473 4.660412 21.307939 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.210956 4.667388 24.809855 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001027 6.201420 21.453348 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192058 7.821682 21.394050 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.054464 7.814487 24.787071 ( 0.0000, 0.0000, 0.0000) 68 O 3.217070 0.000423 26.533892 ( 0.0000, 0.0000, 0.0000) 69 O 2.004197 1.621307 24.753763 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.257443 6.345032 24.457514 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.273896 2.938606 24.400432 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:46:56 -2.21 +inf -522.271137 3 1 iter: 2 03:47:53 -1.29 -2.05 -618.642837 3 1 iter: 3 03:48:51 -1.60 -1.20 -522.666091 36 1 iter: 4 03:49:48 -2.14 -2.09 -521.351579 4 1 iter: 5 03:50:45 -2.67 -2.53 -521.203998 3 1 iter: 6 03:51:43 -3.01 -2.85 -521.164918 3 1 iter: 7 03:52:40 -3.27 -2.95 -521.151153 3 1 iter: 8 03:53:37 -3.93 -2.98 -521.168291 3 1 iter: 9 03:54:35 -4.20 -3.00 -521.156954 2 1 iter: 10 03:55:32 -4.37 -3.29 -521.154437 2 1 iter: 11 03:56:29 -4.56 -3.28 -521.152456 3 1 iter: 12 03:57:27 -4.72 -3.29 -521.147984 2 1 iter: 13 03:58:24 -4.62 -3.67 -521.142866 3 1 iter: 14 03:59:22 -5.14 -3.34 -521.147082 3 1 iter: 15 04:00:19 -5.51 -3.72 -521.144333 2 1 iter: 16 04:01:16 -5.77 -3.85 -521.144284 2 1 iter: 17 04:02:14 -5.93 -3.84 -521.145223 2 1 iter: 18 04:03:11 -6.23 -4.19 -521.144937 2 1 iter: 19 04:04:09 -6.46 -4.18 -521.145232 2 1 iter: 20 04:05:06 -6.30 -4.36 -521.145538 2 1 iter: 21 04:06:03 -6.69 -4.56 -521.145454 2 1 iter: 22 04:07:01 -6.79 -4.47 -521.145462 2 1 iter: 23 04:07:59 -7.30 -4.67 -521.145628 2 1 iter: 24 04:08:56 -7.50 -4.54 -521.145344 2 1 Converged after 24 iterations. Dipole moment: (-86.826164, -45.683794, -0.136131) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +430.553277 Potential: -586.123360 External: +0.000000 XC: -387.738701 Entropy (-ST): -1.650307 Local: +22.988595 -------------------------- Free energy: -521.970497 Extrapolated: -521.145344 Dipole-layer corrected work functions: 5.682118, 6.095127 eV Fermi level: -5.88862 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98303 0.47995 0 331 -5.93446 0.40842 0 332 -5.89750 0.34812 0 333 -5.81285 0.21276 1 330 -5.98451 0.48193 1 331 -5.90160 0.35493 1 332 -5.86835 0.29966 1 333 -5.82127 0.22514 No gap Forces in eV/Ang: 0 O -0.00553 -0.00652 -0.33481 1 O -0.00114 0.00832 0.49720 2 O -0.44465 0.00113 -0.66549 3 O 0.44740 0.00086 -0.66547 4 O -0.01227 0.03523 0.11710 5 O -0.03442 -0.04525 0.71389 6 O 0.02023 -0.00769 -0.05735 7 O -0.02648 -0.01154 -0.07204 8 O 0.09965 0.01194 -0.00212 9 O 0.11522 -0.00537 -0.12286 10 O 0.05031 0.02504 -0.01550 11 O -0.02204 -0.00519 -0.00230 12 O 0.11631 -0.08289 0.04746 13 O -0.03674 0.20532 -0.13568 14 O -0.00419 0.00362 -0.32535 15 O -0.00143 0.01520 0.44429 16 O -0.44988 0.00030 -0.66622 17 O 0.45072 0.00034 -0.66534 18 O 0.01279 0.02467 0.09020 19 O -0.03017 -0.11110 0.46121 20 O -0.03714 0.00393 0.01242 21 O 0.03204 0.00543 -0.00091 22 O 0.01517 -0.11775 0.04906 23 O 0.01163 0.09511 0.46757 24 O 0.01162 -0.01377 0.05654 25 O 0.01548 0.01150 0.05239 26 O -0.06943 -0.00570 0.03110 27 O -0.09308 0.05401 0.02343 28 O -0.00436 -0.01541 -0.32533 29 O -0.00217 -0.01550 0.45567 30 O -0.44528 -0.00175 -0.66578 31 O 0.44800 -0.00123 -0.66584 32 O 0.00911 -0.06435 0.06463 33 O -0.03605 0.05518 0.48258 34 O 0.03075 -0.01292 -0.07968 35 O -0.03652 -0.01091 -0.09242 36 O -0.00909 0.13497 -0.08422 37 O 0.04276 -0.09943 0.31056 38 O 0.01565 -0.00666 0.03642 39 O 0.01052 0.01716 0.05636 40 O -0.00598 -0.01932 0.05821 41 O -0.00401 -0.14182 -0.08484 42 O -0.00336 0.05549 -0.08652 43 O 0.00091 -0.00197 1.45000 44 O -0.00080 0.00307 1.42087 45 O -0.00070 0.00437 1.42408 46 Ru -0.00246 0.00034 1.63209 47 Ru -0.00233 0.02179 -2.40837 48 Ru 0.00390 -0.05450 -0.48145 49 Ru 0.03183 0.02594 -0.20771 50 Ru 0.02962 0.03113 -0.00105 51 Ru 0.01514 0.03652 0.07893 52 Ru 0.03048 -0.01726 0.02553 53 Ru -0.01153 -0.09430 -0.01413 54 Ru -0.00182 0.00331 1.62976 55 Ru 0.00144 -0.00692 -2.36415 56 Ru -0.00416 -0.15639 -0.18449 57 Ru 0.03268 0.00981 -0.24114 58 Ru 0.01242 -0.03008 -0.00349 59 Ru 0.01873 -0.00384 0.01748 60 Ru -0.26059 0.02566 -0.05732 61 Ru -0.00214 -0.00405 1.63065 62 Ru -0.00241 -0.01768 -2.41076 63 Ru -0.00022 0.16988 -0.13418 64 Ru 0.03251 -0.00604 -0.19925 65 Ru 0.00679 0.03677 -0.02726 66 Ru 0.01753 -0.02647 -0.00638 67 Ru -0.00207 -0.01197 -0.05058 68 O 0.07587 -0.00202 0.12539 69 O 0.03119 -0.06931 -0.16965 70 Ti -0.00746 0.10178 -0.08828 71 Ti 0.03690 -0.00391 0.12262 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195471 -0.016990 20.127684 ( 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 0.027116 -0.007906 23.437848 ( 0.0000, 0.0000, 0.0000) 9 O 3.192765 -0.008810 22.823694 ( 0.0000, 0.0000, 0.0000) 10 O 1.233383 1.541860 21.436924 ( 0.0000, 0.0000, 0.0000) 11 O 5.155617 1.546370 21.450068 ( 0.0000, 0.0000, 0.0000) 12 O -0.007532 0.014857 25.952141 ( 0.0000, 0.0000, 0.0000) 13 O 4.507683 1.591217 24.718556 ( 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 3.194173 3.074859 20.141962 ( 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 0.065834 3.212986 23.438262 ( 0.0000, 0.0000, 0.0000) 23 O 3.205563 3.107036 22.595642 ( 0.0000, 0.0000, 0.0000) 24 O 1.252331 4.660220 21.366983 ( 0.0000, 0.0000, 0.0000) 25 O 5.139712 4.657708 21.381537 ( 0.0000, 0.0000, 0.0000) 26 O 0.136812 3.142145 25.837343 ( 0.0000, 0.0000, 0.0000) 27 O 3.415317 4.632354 25.154093 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196112 6.249497 20.150592 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.065648 6.114457 23.442996 ( 0.0000, 0.0000, 0.0000) 37 O 3.205706 6.194417 22.643712 ( 0.0000, 0.0000, 0.0000) 38 O 1.235304 7.762348 21.439307 ( 0.0000, 0.0000, 0.0000) 39 O 5.151767 7.757140 21.455066 ( 0.0000, 0.0000, 0.0000) 40 O 0.112795 6.188707 25.831458 ( 0.0000, 0.0000, 0.0000) 41 O 4.493829 7.709221 24.736281 ( 0.0000, 0.0000, 0.0000) 42 O 1.999703 7.698522 24.757120 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.004566 -0.010379 21.467769 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.192482 1.480469 21.379974 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.243718 -0.009707 24.823483 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.068371 1.516698 24.782682 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000917 3.112513 21.449075 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196060 4.660001 21.310528 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.205587 4.664306 24.807011 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000780 6.201844 21.453827 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192323 7.820200 21.397928 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.056896 7.817645 24.788318 ( 0.0000, 0.0000, 0.0000) 68 O 3.221267 -0.001642 26.536734 ( 0.0000, 0.0000, 0.0000) 69 O 2.008974 1.615373 24.747342 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.253895 6.345009 24.461714 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.271101 2.943152 24.409327 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:11:03 -2.20 +inf -521.333169 3 1 iter: 2 04:12:01 -2.08 -2.45 -538.830758 3 1 iter: 3 04:12:58 -2.25 -1.51 -521.297591 3 1 iter: 4 04:13:56 -2.99 -2.56 -521.263807 4 1 iter: 5 04:14:53 -3.73 -2.60 -521.184845 3 1 iter: 6 04:15:51 -3.95 -3.07 -521.165084 3 1 iter: 7 04:16:48 -4.43 -3.39 -521.164319 2 1 iter: 8 04:17:46 -4.57 -3.43 -521.169257 3 1 iter: 9 04:18:44 -4.65 -3.28 -521.162060 3 1 iter: 10 04:19:41 -4.94 -3.65 -521.164290 2 1 iter: 11 04:20:39 -4.98 -3.47 -521.161080 2 1 iter: 12 04:21:36 -5.08 -3.44 -521.159448 3 1 iter: 13 04:22:33 -5.83 -3.51 -521.160020 2 1 iter: 14 04:23:31 -5.94 -3.58 -521.161035 2 1 iter: 15 04:24:33 -6.20 -4.10 -521.160642 2 1 iter: 16 04:25:30 -6.19 -3.97 -521.162134 2 1 iter: 17 04:26:27 -6.61 -4.10 -521.161456 2 1 iter: 18 04:27:25 -6.68 -4.28 -521.161617 2 1 iter: 19 04:28:22 -6.71 -4.09 -521.161514 2 1 iter: 20 04:29:19 -6.91 -4.66 -521.161633 2 1 iter: 21 04:30:17 -7.07 -4.51 -521.161198 2 1 iter: 22 04:31:14 -7.67 -4.56 -521.161368 2 1 Converged after 22 iterations. Dipole moment: (-87.656085, -45.582544, -0.137984) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +429.148997 Potential: -584.984414 External: +0.000000 XC: -387.488776 Entropy (-ST): -1.653885 Local: +22.989768 -------------------------- Free energy: -521.988310 Extrapolated: -521.161368 Dipole-layer corrected work functions: 5.682259, 6.100891 eV Fermi level: -5.89158 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98594 0.47990 0 331 -5.93789 0.40917 0 332 -5.90324 0.35275 0 333 -5.81651 0.21378 1 330 -5.98729 0.48170 1 331 -5.90462 0.35504 1 332 -5.87073 0.29872 1 333 -5.82543 0.22694 No gap Forces in eV/Ang: 0 O -0.00540 -0.00495 -0.33503 1 O -0.00059 0.00844 0.50392 2 O -0.44434 0.00100 -0.66539 3 O 0.44717 0.00070 -0.66536 4 O -0.01062 0.04326 0.11980 5 O -0.03597 -0.04732 0.72904 6 O 0.01792 -0.00855 -0.05446 7 O -0.02424 -0.01142 -0.06981 8 O 0.06285 0.00887 0.01406 9 O 0.11227 0.01259 -0.08012 10 O 0.04745 0.02494 -0.01187 11 O -0.01517 0.00324 -0.00137 12 O 0.13215 -0.12338 0.04975 13 O -0.01949 0.22877 -0.07358 14 O -0.00414 0.00302 -0.32523 15 O -0.00157 0.01469 0.44333 16 O -0.44960 0.00038 -0.66627 17 O 0.45055 0.00042 -0.66534 18 O 0.01639 0.00750 0.09346 19 O -0.03268 -0.11108 0.46268 20 O -0.03829 0.00456 0.01213 21 O 0.03325 0.00619 -0.00095 22 O 0.00493 -0.12798 0.01312 23 O -0.01111 0.09428 0.43449 24 O 0.01891 -0.02290 0.07953 25 O 0.01673 0.00099 0.06224 26 O -0.05436 0.01374 -0.01779 27 O -0.04304 -0.01560 0.00751 28 O -0.00419 -0.01612 -0.32518 29 O -0.00244 -0.01404 0.45637 30 O -0.44499 -0.00168 -0.66552 31 O 0.44774 -0.00114 -0.66556 32 O 0.00893 -0.06342 0.05320 33 O -0.03843 0.05839 0.48157 34 O 0.02933 -0.01297 -0.07878 35 O -0.03518 -0.01193 -0.09218 36 O -0.01211 0.09790 -0.05976 37 O 0.01365 -0.08401 0.27255 38 O 0.03765 0.00445 0.00996 39 O 0.00000 0.02313 0.02516 40 O 0.00523 -0.03766 0.09223 41 O -0.00070 -0.14746 -0.03369 42 O -0.03882 0.07614 -0.05391 43 O 0.00086 -0.00217 1.44796 44 O -0.00084 0.00313 1.42045 45 O -0.00080 0.00488 1.42374 46 Ru -0.00241 0.00031 1.63308 47 Ru -0.00239 0.02054 -2.40666 48 Ru 0.00198 -0.05882 -0.44058 49 Ru 0.03158 0.02057 -0.20643 50 Ru 0.02999 0.02802 -0.00593 51 Ru 0.01906 0.03753 0.07804 52 Ru -0.02386 -0.01988 0.00131 53 Ru -0.00031 -0.07546 -0.03707 54 Ru -0.00178 0.00283 1.63079 55 Ru 0.00154 -0.00741 -2.36161 56 Ru -0.00384 -0.15137 -0.16969 57 Ru 0.03214 0.01350 -0.23948 58 Ru 0.01976 -0.03000 0.00915 59 Ru 0.01620 -0.00514 0.00845 60 Ru -0.26685 0.02754 -0.03285 61 Ru -0.00214 -0.00356 1.63138 62 Ru -0.00233 -0.01648 -2.40898 63 Ru 0.00052 0.16573 -0.10978 64 Ru 0.03234 -0.00481 -0.19700 65 Ru 0.01289 0.03251 -0.02265 66 Ru 0.02136 -0.03361 -0.02170 67 Ru -0.00006 -0.00883 -0.05800 68 O 0.09129 -0.00035 0.06427 69 O -0.01392 -0.01774 -0.10460 70 Ti 0.02263 0.11280 -0.10003 71 Ti 0.06936 -0.04547 0.12350 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194537 -0.017918 20.132369 ( 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 0.034536 -0.006391 23.438508 ( 0.0000, 0.0000, 0.0000) 9 O 3.198249 -0.008460 22.817554 ( 0.0000, 0.0000, 0.0000) 10 O 1.235217 1.542892 21.436652 ( 0.0000, 0.0000, 0.0000) 11 O 5.155010 1.545860 21.451041 ( 0.0000, 0.0000, 0.0000) 12 O -0.001856 0.013062 25.964186 ( 0.0000, 0.0000, 0.0000) 13 O 4.511412 1.593206 24.709856 ( 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 3.194600 3.076362 20.144024 ( 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 0.067871 3.210685 23.440535 ( 0.0000, 0.0000, 0.0000) 23 O 3.208629 3.110153 22.608889 ( 0.0000, 0.0000, 0.0000) 24 O 1.252430 4.660375 21.366401 ( 0.0000, 0.0000, 0.0000) 25 O 5.140833 4.658645 21.381871 ( 0.0000, 0.0000, 0.0000) 26 O 0.136521 3.139384 25.845734 ( 0.0000, 0.0000, 0.0000) 27 O 3.381154 4.636234 25.174533 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196487 6.248420 20.153135 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.066700 6.119349 23.441217 ( 0.0000, 0.0000, 0.0000) 37 O 3.208817 6.189291 22.650863 ( 0.0000, 0.0000, 0.0000) 38 O 1.235278 7.761465 21.442868 ( 0.0000, 0.0000, 0.0000) 39 O 5.153015 7.757801 21.460040 ( 0.0000, 0.0000, 0.0000) 40 O 0.115116 6.188800 25.826105 ( 0.0000, 0.0000, 0.0000) 41 O 4.497956 7.707802 24.729590 ( 0.0000, 0.0000, 0.0000) 42 O 2.003550 7.704356 24.750770 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003158 -0.009153 21.469293 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.193091 1.483149 21.384167 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.252727 -0.009750 24.825815 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071100 1.512652 24.789681 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000305 3.112012 21.448879 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196857 4.659268 21.314433 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.195743 4.661363 24.803568 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000249 6.202616 21.454086 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.192926 7.817955 21.402428 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.059425 7.820695 24.789086 ( 0.0000, 0.0000, 0.0000) 68 O 3.227003 -0.003636 26.540044 ( 0.0000, 0.0000, 0.0000) 69 O 2.013638 1.608066 24.739007 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.249778 6.345219 24.466159 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.268087 2.948812 24.422521 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:33:22 -2.08 +inf -521.351720 3 1 iter: 2 04:34:20 -2.06 -2.44 -538.439747 3 1 iter: 3 04:35:17 -2.22 -1.51 -521.391559 3 1 iter: 4 04:36:15 -2.96 -2.43 -521.294385 4 1 iter: 5 04:37:12 -3.72 -2.57 -521.203714 3 1 iter: 6 04:38:10 -3.95 -3.02 -521.179923 3 1 iter: 7 04:39:07 -4.42 -3.32 -521.178924 2 1 iter: 8 04:40:05 -4.58 -3.37 -521.185010 3 1 iter: 9 04:41:02 -4.61 -3.22 -521.176253 3 1 iter: 10 04:41:59 -4.91 -3.47 -521.179836 2 1 iter: 11 04:42:57 -4.90 -3.38 -521.175489 2 1 iter: 12 04:43:54 -4.94 -3.45 -521.173515 3 1 iter: 13 04:44:52 -5.61 -3.43 -521.174177 2 1 iter: 14 04:45:49 -5.82 -3.47 -521.175383 3 1 iter: 15 04:46:46 -6.08 -4.02 -521.174792 2 1 iter: 16 04:47:44 -6.15 -3.90 -521.175893 2 1 iter: 17 04:48:41 -6.29 -4.26 -521.176176 2 1 iter: 18 04:49:38 -6.31 -4.16 -521.175655 2 1 iter: 19 04:50:36 -6.70 -4.29 -521.175346 2 1 iter: 20 04:51:33 -6.59 -3.97 -521.175885 2 1 iter: 21 04:52:30 -6.83 -4.53 -521.175917 2 1 iter: 22 04:53:28 -7.24 -4.48 -521.175776 2 1 iter: 23 04:54:25 -7.58 -4.68 -521.175984 2 1 Converged after 23 iterations. Dipole moment: (-88.558706, -45.419857, -0.140282) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +427.617225 Potential: -583.777500 External: +0.000000 XC: -387.195910 Entropy (-ST): -1.659137 Local: +23.009769 -------------------------- Free energy: -522.005553 Extrapolated: -521.175984 Dipole-layer corrected work functions: 5.681687, 6.107291 eV Fermi level: -5.89449 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98947 0.48072 0 331 -5.94088 0.40929 0 332 -5.90956 0.35840 0 333 -5.82060 0.21549 1 330 -5.99052 0.48212 1 331 -5.90817 0.35610 1 332 -5.87346 0.29841 1 333 -5.83001 0.22944 No gap Forces in eV/Ang: 0 O -0.00508 -0.00316 -0.33509 1 O 0.00015 0.00855 0.51328 2 O -0.44399 0.00141 -0.66489 3 O 0.44683 0.00107 -0.66483 4 O -0.00251 0.04773 0.10766 5 O -0.03677 -0.04842 0.74270 6 O 0.01486 -0.00925 -0.04959 7 O -0.02095 -0.01085 -0.06520 8 O 0.00110 0.00522 0.01911 9 O 0.10857 0.01032 -0.04100 10 O 0.04215 0.02304 -0.00615 11 O -0.00523 0.01374 0.00378 12 O 0.10775 -0.10844 -0.02784 13 O 0.00626 0.20496 -0.00238 14 O -0.00401 0.00251 -0.32575 15 O -0.00181 0.01450 0.44280 16 O -0.44911 0.00027 -0.66584 17 O 0.45016 0.00029 -0.66488 18 O 0.02010 -0.00997 0.08741 19 O -0.03501 -0.10942 0.46614 20 O -0.03931 0.00461 0.01199 21 O 0.03452 0.00628 -0.00036 22 O -0.01554 -0.10647 -0.00900 23 O -0.00335 0.10640 0.41368 24 O 0.02354 -0.02400 0.09468 25 O 0.01700 -0.00993 0.07126 26 O -0.05417 0.02091 -0.07667 27 O 0.01692 -0.00208 -0.04022 28 O -0.00393 -0.01670 -0.32558 29 O -0.00274 -0.01306 0.45691 30 O -0.44466 -0.00195 -0.66488 31 O 0.44737 -0.00140 -0.66489 32 O 0.00876 -0.06037 0.03843 33 O -0.04008 0.06152 0.47964 34 O 0.02656 -0.01263 -0.07468 35 O -0.03229 -0.01277 -0.08855 36 O -0.01749 0.05518 -0.02016 37 O -0.01066 -0.07512 0.24413 38 O 0.05990 0.00953 -0.01368 39 O -0.01164 0.03260 -0.00717 40 O 0.00236 -0.05386 0.08840 41 O 0.02617 -0.11179 0.01650 42 O -0.05995 0.08965 -0.03288 43 O 0.00069 -0.00182 1.44923 44 O -0.00091 0.00393 1.42329 45 O -0.00091 0.00410 1.42681 46 Ru -0.00229 0.00055 1.63172 47 Ru -0.00230 0.01920 -2.39988 48 Ru -0.00116 -0.06160 -0.38007 49 Ru 0.03036 0.01579 -0.20380 50 Ru 0.02735 0.01965 -0.00791 51 Ru 0.02637 0.03229 0.07687 52 Ru -0.09009 -0.01097 -0.03342 53 Ru 0.00038 -0.06607 -0.05393 54 Ru -0.00171 0.00285 1.62979 55 Ru 0.00167 -0.00790 -2.35528 56 Ru -0.00292 -0.14448 -0.14243 57 Ru 0.03065 0.01593 -0.23682 58 Ru 0.02464 -0.02682 0.02008 59 Ru 0.01754 -0.01020 0.00699 60 Ru -0.23130 0.03155 -0.00096 61 Ru -0.00207 -0.00382 1.63004 62 Ru -0.00211 -0.01512 -2.40165 63 Ru 0.00154 0.15819 -0.07809 64 Ru 0.03116 -0.00367 -0.19408 65 Ru 0.01760 0.02640 -0.01276 66 Ru 0.02875 -0.02836 -0.03958 67 Ru -0.00298 -0.01192 -0.04653 68 O 0.10401 0.00237 0.01649 69 O -0.04853 0.03792 -0.02230 70 Ti 0.05185 0.11937 -0.10045 71 Ti 0.09752 -0.11496 0.12959 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193560 -0.017938 20.139827 ( 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 0.041897 -0.004643 23.438924 ( 0.0000, 0.0000, 0.0000) 9 O 3.206516 -0.008135 22.809010 ( 0.0000, 0.0000, 0.0000) 10 O 1.238236 1.544455 21.436090 ( 0.0000, 0.0000, 0.0000) 11 O 5.154258 1.545583 21.451863 ( 0.0000, 0.0000, 0.0000) 12 O 0.006295 0.008546 25.973850 ( 0.0000, 0.0000, 0.0000) 13 O 4.515076 1.597060 24.699424 ( 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 3.195583 3.078137 20.148241 ( 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 0.068730 3.204303 23.442003 ( 0.0000, 0.0000, 0.0000) 23 O 3.212128 3.115716 22.631836 ( 0.0000, 0.0000, 0.0000) 24 O 1.252757 4.659877 21.368415 ( 0.0000, 0.0000, 0.0000) 25 O 5.142758 4.659311 21.384226 ( 0.0000, 0.0000, 0.0000) 26 O 0.133343 3.136403 25.852441 ( 0.0000, 0.0000, 0.0000) 27 O 3.357817 4.642806 25.189158 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197103 6.245598 20.156674 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.066503 6.127431 23.438252 ( 0.0000, 0.0000, 0.0000) 37 O 3.211877 6.182645 22.661423 ( 0.0000, 0.0000, 0.0000) 38 O 1.236543 7.760912 21.446019 ( 0.0000, 0.0000, 0.0000) 39 O 5.154270 7.759486 21.464599 ( 0.0000, 0.0000, 0.0000) 40 O 0.116391 6.187959 25.824219 ( 0.0000, 0.0000, 0.0000) 41 O 4.502365 7.704869 24.722652 ( 0.0000, 0.0000, 0.0000) 42 O 2.006352 7.713121 24.742348 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001005 -0.007390 21.470478 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194467 1.487559 21.391519 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260009 -0.009936 24.828738 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.073207 1.507354 24.795494 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000930 3.110751 21.449057 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198120 4.657818 21.320970 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.177936 4.659738 24.799561 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000781 6.204079 21.453803 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194321 7.814714 21.407332 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.061325 7.822175 24.788913 ( 0.0000, 0.0000, 0.0000) 68 O 3.234910 -0.004857 26.544406 ( 0.0000, 0.0000, 0.0000) 69 O 2.017147 1.599021 24.728063 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.245299 6.345820 24.470387 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.265276 2.955241 24.443392 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:56:33 -1.92 +inf -522.788401 3 1 iter: 2 04:57:30 -1.11 -1.99 -650.334798 4 1 iter: 3 04:58:27 -1.38 -1.13 -522.473711 37 1 iter: 4 04:59:25 -1.92 -2.13 -521.387710 4 1 iter: 5 05:00:22 -2.49 -2.52 -521.251603 3 1 iter: 6 05:01:19 -2.87 -2.86 -521.245158 3 1 iter: 7 05:02:16 -2.95 -2.79 -521.202851 3 1 iter: 8 05:03:14 -3.59 -2.82 -521.196003 3 1 iter: 9 05:04:11 -3.84 -3.15 -521.193049 3 1 iter: 10 05:05:08 -4.09 -3.32 -521.208633 3 1 iter: 11 05:06:06 -4.32 -3.00 -521.197687 3 1 iter: 12 05:07:03 -4.49 -3.18 -521.199553 3 1 iter: 13 05:08:00 -4.40 -3.23 -521.185713 3 1 iter: 14 05:08:58 -4.84 -3.37 -521.188169 3 1 iter: 15 05:09:55 -5.11 -3.87 -521.186926 2 1 iter: 16 05:10:52 -5.43 -3.71 -521.190413 2 1 iter: 17 05:11:50 -5.56 -3.62 -521.187484 2 1 iter: 18 05:12:47 -5.85 -3.99 -521.187634 2 1 iter: 19 05:13:45 -5.98 -4.11 -521.187611 2 1 iter: 20 05:14:42 -6.41 -4.24 -521.187818 2 1 iter: 21 05:15:39 -6.28 -4.14 -521.188050 2 1 iter: 22 05:16:37 -6.63 -4.29 -521.187866 2 1 iter: 23 05:17:34 -6.65 -4.46 -521.188783 2 1 iter: 24 05:18:31 -7.14 -4.09 -521.188298 2 1 iter: 25 05:19:29 -7.33 -4.34 -521.188323 2 1 iter: 26 05:20:26 -7.19 -4.33 -521.188028 2 1 iter: 27 05:21:25 -7.53 -4.70 -521.187999 2 1 Converged after 27 iterations. Dipole moment: (-89.269935, -45.232907, -0.139611) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +426.108023 Potential: -582.597555 External: +0.000000 XC: -386.909982 Entropy (-ST): -1.669436 Local: +23.046234 -------------------------- Free energy: -522.022717 Extrapolated: -521.187999 Dipole-layer corrected work functions: 5.681463, 6.105030 eV Fermi level: -5.89325 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98819 0.48067 0 331 -5.93966 0.40934 0 332 -5.91268 0.36562 0 333 -5.82103 0.21794 1 330 -5.98877 0.48144 1 331 -5.90710 0.35638 1 332 -5.87212 0.29825 1 333 -5.83132 0.23330 No gap Forces in eV/Ang: 0 O -0.00447 -0.00164 -0.33465 1 O 0.00110 0.00761 0.52572 2 O -0.44524 0.00186 -0.66370 3 O 0.44788 0.00152 -0.66358 4 O 0.01661 0.04724 0.05130 5 O -0.03543 -0.04767 0.75429 6 O 0.00925 -0.00978 -0.04285 7 O -0.01458 -0.00952 -0.05768 8 O -0.06674 -0.00591 0.01489 9 O 0.08362 -0.02302 0.02580 10 O 0.03425 0.02045 -0.00177 11 O 0.01471 0.03077 0.00993 12 O 0.10309 -0.10135 -0.05095 13 O 0.04085 0.16487 0.09065 14 O -0.00364 0.00179 -0.32580 15 O -0.00221 0.01372 0.44437 16 O -0.44987 0.00025 -0.66476 17 O 0.45097 0.00026 -0.66382 18 O 0.02035 -0.02917 0.07452 19 O -0.03626 -0.10463 0.46939 20 O -0.04121 0.00362 0.01107 21 O 0.03707 0.00508 0.00061 22 O -0.03955 -0.06132 -0.00811 23 O -0.00671 0.12209 0.23911 24 O 0.02625 -0.01327 0.09703 25 O 0.01989 -0.02237 0.07341 26 O -0.06019 0.04773 -0.17755 27 O 0.01795 0.04512 0.04840 28 O -0.00341 -0.01607 -0.32588 29 O -0.00299 -0.01117 0.45708 30 O -0.44582 -0.00231 -0.66359 31 O 0.44834 -0.00183 -0.66353 32 O 0.00735 -0.05199 0.02013 33 O -0.03987 0.06365 0.47940 34 O 0.02019 -0.01157 -0.06592 35 O -0.02543 -0.01320 -0.07969 36 O -0.02640 -0.01327 0.05132 37 O -0.01275 -0.04966 0.14488 38 O 0.07417 0.00703 -0.03194 39 O -0.01126 0.03250 -0.03207 40 O -0.02505 -0.05819 0.03409 41 O 0.04790 -0.06278 0.03879 42 O -0.07415 0.04610 0.02831 43 O 0.00028 -0.00137 1.44261 44 O -0.00100 0.00460 1.41992 45 O -0.00105 0.00336 1.42329 46 Ru -0.00200 0.00048 1.63540 47 Ru -0.00179 0.01678 -2.39582 48 Ru -0.00540 -0.05908 -0.28915 49 Ru 0.02738 0.01159 -0.20327 50 Ru 0.02085 0.00669 -0.02156 51 Ru 0.03640 0.04030 0.05872 52 Ru -0.11594 0.00584 -0.07771 53 Ru -0.00575 -0.03539 -0.08043 54 Ru -0.00154 0.00279 1.63378 55 Ru 0.00188 -0.00757 -2.35166 56 Ru -0.00118 -0.13610 -0.09462 57 Ru 0.02760 0.01569 -0.23653 58 Ru 0.02385 -0.01606 0.02717 59 Ru 0.01902 -0.01871 0.01644 60 Ru -0.18417 -0.01505 0.05246 61 Ru -0.00184 -0.00374 1.63376 62 Ru -0.00158 -0.01325 -2.39718 63 Ru 0.00257 0.14460 -0.03586 64 Ru 0.02806 -0.00169 -0.19400 65 Ru 0.02108 0.01398 -0.00779 66 Ru 0.03486 -0.03015 -0.06118 67 Ru -0.00225 0.00755 -0.03015 68 O 0.07805 0.01003 -0.02885 69 O -0.10803 0.05812 0.07632 70 Ti 0.09814 0.17082 -0.07881 71 Ti 0.12585 -0.23580 0.06567 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.193357 -0.017042 20.145373 ( 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 0.044792 -0.003724 23.439095 ( 0.0000, 0.0000, 0.0000) 9 O 3.213137 -0.008542 22.803985 ( 0.0000, 0.0000, 0.0000) 10 O 1.240833 1.545795 21.435631 ( 0.0000, 0.0000, 0.0000) 11 O 5.154117 1.546029 21.452391 ( 0.0000, 0.0000, 0.0000) 12 O 0.013368 0.003458 25.977617 ( 0.0000, 0.0000, 0.0000) 13 O 4.517756 1.601498 24.694403 ( 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 3.196626 3.078816 20.152412 ( 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 0.067980 3.198368 23.442427 ( 0.0000, 0.0000, 0.0000) 23 O 3.214176 3.121430 22.650449 ( 0.0000, 0.0000, 0.0000) 24 O 1.253335 4.659212 21.371893 ( 0.0000, 0.0000, 0.0000) 25 O 5.144514 4.659203 21.387375 ( 0.0000, 0.0000, 0.0000) 26 O 0.129357 3.135454 25.852553 ( 0.0000, 0.0000, 0.0000) 27 O 3.350276 4.648856 25.196165 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197634 6.242646 20.159268 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.065298 6.132841 23.437187 ( 0.0000, 0.0000, 0.0000) 37 O 3.213564 6.177874 22.669773 ( 0.0000, 0.0000, 0.0000) 38 O 1.238723 7.760807 21.447152 ( 0.0000, 0.0000, 0.0000) 39 O 5.154962 7.761236 21.466486 ( 0.0000, 0.0000, 0.0000) 40 O 0.115949 6.186417 25.824780 ( 0.0000, 0.0000, 0.0000) 41 O 4.505503 7.702113 24.719049 ( 0.0000, 0.0000, 0.0000) 42 O 2.006626 7.719360 24.737481 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000743 -0.006135 21.470578 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196102 1.491432 21.397649 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.262235 -0.009933 24.829429 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.073874 1.503555 24.796991 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002171 3.109580 21.449609 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199268 4.656348 21.326260 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.162550 4.658758 24.798087 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001869 6.205285 21.453257 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195909 7.812056 21.409380 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.062009 7.822735 24.788152 ( 0.0000, 0.0000, 0.0000) 68 O 3.240887 -0.004909 26.546904 ( 0.0000, 0.0000, 0.0000) 69 O 2.017025 1.593595 24.722093 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.243810 6.348755 24.471909 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.265004 2.955747 24.458819 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:23:33 -2.27 +inf -521.476651 3 1 iter: 2 05:24:30 -1.86 -2.34 -552.340548 3 1 iter: 3 05:25:27 -2.07 -1.39 -521.398527 4 1 iter: 4 05:26:25 -2.84 -2.50 -521.247354 3 1 iter: 5 05:27:22 -3.28 -2.85 -521.208735 3 1 iter: 6 05:28:20 -3.76 -3.06 -521.200475 3 1 iter: 7 05:29:17 -4.18 -3.39 -521.195776 3 1 iter: 8 05:30:15 -4.70 -3.44 -521.202837 3 1 iter: 9 05:31:12 -4.70 -3.26 -521.194024 3 1 iter: 10 05:32:10 -4.98 -3.49 -521.198150 3 1 iter: 11 05:33:07 -5.20 -3.50 -521.195900 3 1 iter: 12 05:34:04 -5.37 -3.57 -521.194329 2 1 iter: 13 05:35:02 -5.52 -3.91 -521.193002 2 1 iter: 14 05:35:59 -5.90 -3.73 -521.194127 2 1 iter: 15 05:36:57 -6.08 -4.11 -521.193496 2 1 iter: 16 05:37:54 -6.27 -4.03 -521.194393 2 1 iter: 17 05:38:51 -6.61 -4.21 -521.193910 2 1 iter: 18 05:39:49 -6.85 -4.29 -521.194205 2 1 iter: 19 05:40:46 -6.79 -4.44 -521.193938 2 1 iter: 20 05:41:44 -6.80 -4.36 -521.194631 2 1 iter: 21 05:42:41 -7.22 -4.30 -521.194458 2 1 iter: 22 05:43:38 -7.30 -4.49 -521.194292 2 1 iter: 23 05:44:35 -7.52 -4.86 -521.194339 2 1 Converged after 23 iterations. Dipole moment: (-89.474114, -45.022536, -0.139087) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +425.567008 Potential: -582.181867 External: +0.000000 XC: -386.810291 Entropy (-ST): -1.675669 Local: +23.068646 -------------------------- Free energy: -522.032174 Extrapolated: -521.194339 Dipole-layer corrected work functions: 5.681450, 6.103429 eV Fermi level: -5.89244 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98812 0.48166 0 331 -5.93849 0.40875 0 332 -5.91442 0.36982 0 333 -5.82165 0.22004 1 330 -5.98817 0.48172 1 331 -5.90687 0.35734 1 332 -5.87186 0.29915 1 333 -5.83175 0.23517 No gap Forces in eV/Ang: 0 O -0.00395 -0.00124 -0.33468 1 O 0.00148 0.00635 0.53461 2 O -0.44514 0.00210 -0.66439 3 O 0.44748 0.00177 -0.66425 4 O 0.03335 0.05514 0.01620 5 O -0.03300 -0.04505 0.75865 6 O 0.00626 -0.00938 -0.03944 7 O -0.01060 -0.00820 -0.05271 8 O -0.07350 -0.01084 0.00064 9 O 0.05171 -0.02713 0.06658 10 O 0.03182 0.01086 0.00647 11 O 0.02853 0.03357 0.01794 12 O 0.05387 -0.06597 -0.08896 13 O 0.06736 0.08478 0.14782 14 O -0.00329 0.00147 -0.32629 15 O -0.00255 0.01282 0.44810 16 O -0.44935 0.00022 -0.66557 17 O 0.45042 0.00022 -0.66472 18 O 0.01602 -0.02949 0.04727 19 O -0.03520 -0.09921 0.47450 20 O -0.04211 0.00194 0.01130 21 O 0.03875 0.00304 0.00249 22 O -0.03564 -0.02199 -0.00601 23 O -0.02081 0.07534 0.12054 24 O 0.02233 0.00166 0.08719 25 O 0.02303 -0.02441 0.06105 26 O -0.04718 0.03885 -0.18499 27 O 0.02557 -0.00494 0.06619 28 O -0.00301 -0.01490 -0.32672 29 O -0.00302 -0.00978 0.45776 30 O -0.44562 -0.00241 -0.66424 31 O 0.44786 -0.00202 -0.66417 32 O 0.00675 -0.04912 -0.00009 33 O -0.03801 0.06250 0.48167 34 O 0.01548 -0.01077 -0.05923 35 O -0.01995 -0.01292 -0.07203 36 O -0.02228 -0.08641 0.07874 37 O -0.03193 -0.00483 0.00922 38 O 0.06428 0.00232 -0.03102 39 O -0.00594 0.01952 -0.04218 40 O -0.03702 -0.04598 -0.00135 41 O 0.04779 -0.01826 0.02987 42 O -0.07174 0.02568 0.06065 43 O -0.00012 -0.00072 1.44228 44 O -0.00106 0.00490 1.42175 45 O -0.00112 0.00266 1.42474 46 Ru -0.00173 0.00038 1.63228 47 Ru -0.00110 0.01445 -2.39006 48 Ru -0.00792 -0.05250 -0.22826 49 Ru 0.02428 0.01029 -0.20204 50 Ru 0.01751 -0.00241 -0.02211 51 Ru 0.04053 0.02463 0.04254 52 Ru -0.11022 0.01268 -0.06472 53 Ru -0.00402 -0.01083 -0.09482 54 Ru -0.00139 0.00249 1.63068 55 Ru 0.00199 -0.00667 -2.34608 56 Ru 0.00064 -0.13086 -0.05419 57 Ru 0.02437 0.01364 -0.23448 58 Ru 0.02591 -0.00226 0.03359 59 Ru 0.01819 -0.01178 0.03622 60 Ru -0.11370 -0.01699 0.06120 61 Ru -0.00161 -0.00337 1.63068 62 Ru -0.00092 -0.01158 -2.39069 63 Ru 0.00316 0.13187 -0.00829 64 Ru 0.02474 -0.00069 -0.19528 65 Ru 0.02529 0.00533 0.01429 66 Ru 0.03766 -0.01628 -0.04999 67 Ru 0.01247 -0.01424 -0.02003 68 O 0.06379 0.01204 -0.06768 69 O -0.11967 0.04812 0.11509 70 Ti 0.10470 0.13381 -0.01119 71 Ti 0.10009 -0.18714 -0.01952 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194225 -0.014792 20.147956 ( 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 0.042386 -0.003950 23.438623 ( 0.0000, 0.0000, 0.0000) 9 O 3.216489 -0.009418 22.803770 ( 0.0000, 0.0000, 0.0000) 10 O 1.242644 1.546510 21.435440 ( 0.0000, 0.0000, 0.0000) 11 O 5.154717 1.547121 21.452462 ( 0.0000, 0.0000, 0.0000) 12 O 0.017095 -0.001163 25.972356 ( 0.0000, 0.0000, 0.0000) 13 O 4.518519 1.605200 24.696677 ( 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 3.197519 3.078330 20.155677 ( 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 0.065622 3.193622 23.441398 ( 0.0000, 0.0000, 0.0000) 23 O 3.213715 3.125370 22.661476 ( 0.0000, 0.0000, 0.0000) 24 O 1.254030 4.658528 21.376702 ( 0.0000, 0.0000, 0.0000) 25 O 5.145833 4.658252 21.390921 ( 0.0000, 0.0000, 0.0000) 26 O 0.124992 3.136662 25.845383 ( 0.0000, 0.0000, 0.0000) 27 O 3.366661 4.651659 25.189934 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197997 6.239749 20.160171 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.063107 6.133904 23.437943 ( 0.0000, 0.0000, 0.0000) 37 O 3.212803 6.176773 22.672917 ( 0.0000, 0.0000, 0.0000) 38 O 1.241385 7.761276 21.445729 ( 0.0000, 0.0000, 0.0000) 39 O 5.154904 7.762589 21.464709 ( 0.0000, 0.0000, 0.0000) 40 O 0.113376 6.184508 25.829071 ( 0.0000, 0.0000, 0.0000) 41 O 4.505983 7.699947 24.719780 ( 0.0000, 0.0000, 0.0000) 42 O 2.003674 7.721746 24.737558 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001771 -0.005685 21.469397 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197777 1.493655 21.401404 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.257749 -0.009843 24.828227 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.072572 1.502303 24.792518 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003306 3.108752 21.450603 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200073 4.655342 21.329516 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.152658 4.659719 24.799333 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002905 6.206063 21.452749 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197500 7.810848 21.407980 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.061194 7.820887 24.786524 ( 0.0000, 0.0000, 0.0000) 68 O 3.243559 -0.003399 26.546719 ( 0.0000, 0.0000, 0.0000) 69 O 2.012711 1.593021 24.722411 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.245915 6.352644 24.470671 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.267236 2.951591 24.464458 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:46:43 -2.50 +inf -521.508792 3 1 iter: 2 05:47:40 -1.90 -2.32 -548.877542 35 1 iter: 3 05:48:37 -2.17 -1.41 -521.593303 4 1 iter: 4 05:49:35 -2.87 -2.32 -521.292690 4 1 iter: 5 05:50:32 -3.48 -2.73 -521.234358 3 1 iter: 6 05:51:29 -3.71 -2.91 -521.208527 3 1 iter: 7 05:52:27 -4.17 -3.42 -521.203881 3 1 iter: 8 05:53:24 -4.71 -3.54 -521.206704 2 1 iter: 9 05:54:22 -4.70 -3.43 -521.201536 3 1 iter: 10 05:55:19 -5.19 -3.48 -521.204611 3 1 iter: 11 05:56:16 -5.32 -3.65 -521.201668 3 1 iter: 12 05:57:14 -5.33 -3.77 -521.201813 2 1 iter: 13 05:58:11 -5.45 -3.89 -521.201527 2 1 iter: 14 05:59:08 -5.90 -3.99 -521.202367 2 1 iter: 15 06:00:06 -6.42 -4.10 -521.201980 2 1 iter: 16 06:01:03 -6.57 -4.24 -521.202515 2 1 iter: 17 06:02:00 -6.82 -4.28 -521.201914 2 1 iter: 18 06:02:57 -6.68 -4.18 -521.202371 2 1 iter: 19 06:03:54 -6.58 -4.39 -521.202130 2 1 iter: 20 06:04:52 -6.80 -4.53 -521.202560 2 1 iter: 21 06:05:49 -7.19 -4.34 -521.202340 2 1 iter: 22 06:06:46 -7.31 -4.63 -521.202298 2 1 iter: 23 06:07:44 -7.54 -4.84 -521.202133 2 1 Converged after 23 iterations. Dipole moment: (-89.088238, -44.915217, -0.137270) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +426.428950 Potential: -582.876367 External: +0.000000 XC: -386.975158 Entropy (-ST): -1.678740 Local: +23.059812 -------------------------- Free energy: -522.041503 Extrapolated: -521.202133 Dipole-layer corrected work functions: 5.681873, 6.098337 eV Fermi level: -5.89011 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98569 0.48153 0 331 -5.93543 0.40761 0 332 -5.91219 0.36999 0 333 -5.81977 0.22071 1 330 -5.98543 0.48117 1 331 -5.90424 0.35685 1 332 -5.86987 0.29972 1 333 -5.82957 0.23542 No gap Forces in eV/Ang: 0 O -0.00352 -0.00205 -0.33470 1 O 0.00120 0.00498 0.53747 2 O -0.44627 0.00223 -0.66452 3 O 0.44827 0.00196 -0.66444 4 O 0.03896 0.05537 0.00035 5 O -0.02899 -0.04119 0.75225 6 O 0.00514 -0.00806 -0.03930 7 O -0.00843 -0.00689 -0.05024 8 O -0.07690 -0.01632 -0.00970 9 O 0.03316 -0.01612 0.06782 10 O 0.02747 0.00294 0.01090 11 O 0.03642 0.02957 0.02167 12 O 0.02700 -0.00786 -0.05381 13 O 0.06063 -0.02522 0.15033 14 O -0.00300 0.00185 -0.32642 15 O -0.00266 0.01221 0.45253 16 O -0.45006 0.00016 -0.66566 17 O 0.45103 0.00017 -0.66497 18 O 0.01136 -0.01466 0.02511 19 O -0.03129 -0.09444 0.47948 20 O -0.04210 -0.00039 0.01086 21 O 0.03938 0.00028 0.00378 22 O -0.02174 0.02669 0.01071 23 O -0.02020 0.01936 0.01171 24 O 0.01666 0.00741 0.06187 25 O 0.02421 -0.02278 0.04514 26 O -0.06126 0.00294 -0.13135 27 O -0.04069 -0.01406 0.10550 28 O -0.00273 -0.01332 -0.32722 29 O -0.00275 -0.00953 0.45828 30 O -0.44662 -0.00241 -0.66444 31 O 0.44855 -0.00212 -0.66441 32 O 0.00772 -0.04512 -0.00641 33 O -0.03407 0.06017 0.48689 34 O 0.01205 -0.01005 -0.05362 35 O -0.01560 -0.01174 -0.06444 36 O -0.01597 -0.10271 0.05995 37 O -0.02385 0.01715 -0.07678 38 O 0.03526 -0.00718 -0.02638 39 O 0.00994 -0.00852 -0.03842 40 O -0.04704 -0.00772 -0.01660 41 O 0.03944 0.03053 0.03842 42 O -0.04646 0.02244 0.05624 43 O -0.00043 0.00011 1.43862 44 O -0.00105 0.00471 1.41940 45 O -0.00108 0.00196 1.42165 46 Ru -0.00153 0.00018 1.63393 47 Ru -0.00035 0.01304 -2.39170 48 Ru -0.00804 -0.04119 -0.20416 49 Ru 0.02165 0.01323 -0.20319 50 Ru 0.01702 -0.00740 -0.02534 51 Ru 0.03738 0.01542 0.02028 52 Ru -0.05380 0.02338 -0.02778 53 Ru -0.01026 0.00879 -0.07981 54 Ru -0.00127 0.00245 1.63208 55 Ru 0.00194 -0.00487 -2.34799 56 Ru 0.00156 -0.13186 -0.02898 57 Ru 0.02168 0.00949 -0.23501 58 Ru 0.02261 0.01169 0.02618 59 Ru 0.01839 -0.00157 0.04696 60 Ru -0.09713 -0.01935 0.02540 61 Ru -0.00141 -0.00316 1.63232 62 Ru -0.00029 -0.01121 -2.39194 63 Ru 0.00264 0.12333 -0.00315 64 Ru 0.02182 -0.00146 -0.19919 65 Ru 0.02259 -0.00421 0.02739 66 Ru 0.03462 -0.01024 -0.02627 67 Ru 0.00887 -0.04371 -0.01409 68 O 0.06175 0.01604 -0.07766 69 O -0.05994 0.01250 0.12004 70 Ti 0.08524 0.06028 0.06756 71 Ti 0.06560 -0.05096 0.00749 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195647 -0.012029 20.150008 ( 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 0.039128 -0.004434 23.438171 ( 0.0000, 0.0000, 0.0000) 9 O 3.219684 -0.010240 22.805059 ( 0.0000, 0.0000, 0.0000) 10 O 1.244534 1.547099 21.435577 ( 0.0000, 0.0000, 0.0000) 11 O 5.155926 1.548524 21.453049 ( 0.0000, 0.0000, 0.0000) 12 O 0.020500 -0.004503 25.968131 ( 0.0000, 0.0000, 0.0000) 13 O 4.520139 1.607616 24.701409 ( 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 3.198415 3.077677 20.158606 ( 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 0.063594 3.191096 23.441076 ( 0.0000, 0.0000, 0.0000) 23 O 3.213136 3.128544 22.670626 ( 0.0000, 0.0000, 0.0000) 24 O 1.254935 4.658162 21.381361 ( 0.0000, 0.0000, 0.0000) 25 O 5.147252 4.657095 21.394384 ( 0.0000, 0.0000, 0.0000) 26 O 0.120619 3.137503 25.837989 ( 0.0000, 0.0000, 0.0000) 27 O 3.374863 4.653316 25.188889 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198427 6.236746 20.160809 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.061232 6.132443 23.439788 ( 0.0000, 0.0000, 0.0000) 37 O 3.211890 6.176133 22.674753 ( 0.0000, 0.0000, 0.0000) 38 O 1.243995 7.761405 21.444257 ( 0.0000, 0.0000, 0.0000) 39 O 5.155127 7.763298 21.462794 ( 0.0000, 0.0000, 0.0000) 40 O 0.110660 6.183028 25.831498 ( 0.0000, 0.0000, 0.0000) 41 O 4.507132 7.698824 24.721115 ( 0.0000, 0.0000, 0.0000) 42 O 2.000841 7.723924 24.738676 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002896 -0.005466 21.468071 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199748 1.495332 21.404291 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.254042 -0.009311 24.826571 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071483 1.501149 24.787756 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004598 3.108414 21.451741 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201063 4.654669 21.332359 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.144199 4.659798 24.800616 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004116 6.206517 21.452963 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199356 7.809883 21.406147 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.060842 7.819166 24.785079 ( 0.0000, 0.0000, 0.0000) 68 O 3.247004 -0.002049 26.545286 ( 0.0000, 0.0000, 0.0000) 69 O 2.009050 1.593120 24.725203 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.249014 6.356978 24.470707 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.270087 2.947411 24.468239 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:09:51 -2.64 +inf -521.312624 3 1 iter: 2 06:10:48 -2.67 -2.70 -523.990202 4 1 iter: 3 06:11:46 -2.85 -1.87 -521.670152 4 1 iter: 4 06:12:43 -3.39 -2.28 -521.217706 3 1 iter: 5 06:13:40 -4.05 -3.12 -521.216841 3 1 iter: 6 06:14:38 -4.77 -3.31 -521.210548 3 1 iter: 7 06:15:35 -5.01 -3.49 -521.206977 2 1 iter: 8 06:16:33 -5.45 -3.47 -521.208621 2 1 iter: 9 06:17:30 -5.40 -3.71 -521.207011 2 1 iter: 10 06:18:27 -5.53 -3.84 -521.207993 2 1 iter: 11 06:19:24 -5.58 -3.86 -521.206494 3 1 iter: 12 06:20:22 -5.67 -4.03 -521.207400 2 1 iter: 13 06:21:19 -6.05 -3.92 -521.206257 2 1 iter: 14 06:22:16 -6.63 -4.10 -521.206650 2 1 iter: 15 06:23:14 -6.89 -4.31 -521.206845 2 1 iter: 16 06:24:11 -6.83 -4.30 -521.207096 2 1 iter: 17 06:25:08 -7.15 -4.34 -521.206682 2 1 iter: 18 06:26:06 -7.38 -4.53 -521.206943 2 1 iter: 19 06:27:03 -7.43 -4.49 -521.206903 2 1 Converged after 19 iterations. Dipole moment: (-88.711327, -44.931132, -0.137084) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +427.284561 Potential: -583.573437 External: +0.000000 XC: -387.129936 Entropy (-ST): -1.679477 Local: +23.051647 -------------------------- Free energy: -522.046641 Extrapolated: -521.206903 Dipole-layer corrected work functions: 5.681731, 6.097632 eV Fermi level: -5.88968 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98556 0.48192 0 331 -5.93432 0.40652 0 332 -5.91175 0.36997 0 333 -5.81936 0.22074 1 330 -5.98502 0.48120 1 331 -5.90395 0.35708 1 332 -5.86996 0.30057 1 333 -5.82887 0.23499 No gap Forces in eV/Ang: 0 O -0.00316 -0.00278 -0.33514 1 O 0.00059 0.00388 0.53806 2 O -0.44647 0.00229 -0.66382 3 O 0.44810 0.00210 -0.66384 4 O 0.03834 0.04256 -0.00871 5 O -0.02368 -0.03693 0.74354 6 O 0.00513 -0.00617 -0.04116 7 O -0.00745 -0.00554 -0.04886 8 O -0.05058 -0.02580 -0.02735 9 O 0.00329 -0.00172 0.04521 10 O 0.02357 -0.00600 0.01896 11 O 0.03760 0.02142 0.02300 12 O 0.00530 0.03797 -0.01006 13 O 0.01874 -0.12663 0.12372 14 O -0.00277 0.00262 -0.32740 15 O -0.00269 0.01171 0.45489 16 O -0.44996 0.00007 -0.66489 17 O 0.45083 0.00010 -0.66438 18 O 0.00556 0.00896 -0.00039 19 O -0.02576 -0.08886 0.48888 20 O -0.04180 -0.00319 0.01115 21 O 0.03938 -0.00307 0.00614 22 O -0.00777 0.04604 -0.00003 23 O -0.00632 -0.01527 -0.13458 24 O 0.01331 0.00006 0.02710 25 O 0.02829 -0.01668 0.03119 26 O -0.06926 -0.05133 -0.05724 27 O -0.07996 -0.01587 0.06233 28 O -0.00253 -0.01234 -0.32805 29 O -0.00243 -0.00968 0.45858 30 O -0.44668 -0.00232 -0.66383 31 O 0.44826 -0.00214 -0.66387 32 O 0.00939 -0.03482 -0.01379 33 O -0.02952 0.05576 0.49526 34 O 0.00854 -0.00934 -0.04823 35 O -0.01117 -0.00994 -0.05605 36 O 0.00155 -0.07208 0.01251 37 O -0.01263 0.04503 -0.11384 38 O 0.01622 -0.00917 -0.01530 39 O 0.02992 -0.03458 -0.02721 40 O -0.04138 0.02435 -0.01259 41 O 0.02381 0.07715 0.04437 42 O 0.00500 -0.00335 0.03871 43 O -0.00074 0.00100 1.43786 44 O -0.00105 0.00440 1.41972 45 O -0.00099 0.00125 1.42090 46 Ru -0.00137 0.00002 1.63394 47 Ru 0.00046 0.01161 -2.39107 48 Ru -0.00788 -0.03030 -0.18533 49 Ru 0.01950 0.01577 -0.20293 50 Ru 0.02070 -0.01360 -0.01652 51 Ru 0.03010 0.01087 0.01839 52 Ru -0.00097 0.03227 0.00759 53 Ru -0.00416 0.00984 -0.03643 54 Ru -0.00115 0.00247 1.63192 55 Ru 0.00187 -0.00274 -2.34807 56 Ru 0.00170 -0.13272 -0.00304 57 Ru 0.01940 0.00712 -0.23076 58 Ru 0.02858 0.02041 0.01545 59 Ru 0.01500 -0.00138 0.05192 60 Ru -0.05270 0.01302 -0.01830 61 Ru -0.00121 -0.00302 1.63240 62 Ru 0.00041 -0.01107 -2.39134 63 Ru 0.00188 0.11558 0.00054 64 Ru 0.01921 -0.00343 -0.20151 65 Ru 0.02124 -0.01219 0.03669 66 Ru 0.02605 -0.00384 0.00680 67 Ru 0.00447 -0.06607 -0.00311 68 O 0.05796 0.01314 -0.06449 69 O 0.00882 -0.00742 0.09957 70 Ti 0.03021 -0.03809 0.11855 71 Ti 0.00069 0.09826 0.08137 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O Ti Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196733 -0.010579 20.149973 ( 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 0.037065 -0.005089 23.437727 ( 0.0000, 0.0000, 0.0000) 9 O 3.220060 -0.010453 22.806896 ( 0.0000, 0.0000, 0.0000) 10 O 1.245211 1.547062 21.436040 ( 0.0000, 0.0000, 0.0000) 11 O 5.156941 1.549287 21.453658 ( 0.0000, 0.0000, 0.0000) 12 O 0.020982 -0.004293 25.966922 ( 0.0000, 0.0000, 0.0000) 13 O 4.520525 1.606698 24.705623 ( 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 3.198676 3.077450 20.159073 ( 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 0.063052 3.192105 23.441131 ( 0.0000, 0.0000, 0.0000) 23 O 3.212749 3.128797 22.670176 ( 0.0000, 0.0000, 0.0000) 24 O 1.255472 4.658155 21.382749 ( 0.0000, 0.0000, 0.0000) 25 O 5.147871 4.656481 21.395547 ( 0.0000, 0.0000, 0.0000) 26 O 0.118865 3.137110 25.835006 ( 0.0000, 0.0000, 0.0000) 27 O 3.373401 4.652586 25.190495 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198648 6.235659 20.160569 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.060953 6.129906 23.440979 ( 0.0000, 0.0000, 0.0000) 37 O 3.211271 6.177001 22.673891 ( 0.0000, 0.0000, 0.0000) 38 O 1.244923 7.761252 21.443528 ( 0.0000, 0.0000, 0.0000) 39 O 5.155570 7.762760 21.461700 ( 0.0000, 0.0000, 0.0000) 40 O 0.109426 6.183034 25.831356 ( 0.0000, 0.0000, 0.0000) 41 O 4.507628 7.699708 24.722603 ( 0.0000, 0.0000, 0.0000) 42 O 2.000143 7.723692 24.740302 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003396 -0.005741 21.467466 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200654 1.495314 21.404510 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.252969 -0.008648 24.825726 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071188 1.500961 24.785632 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005329 3.108782 21.452231 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201515 4.654693 21.332806 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.143420 4.659828 24.800973 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004705 6.206310 21.453715 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200166 7.809934 21.405063 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.060924 7.818132 24.784703 ( 0.0000, 0.0000, 0.0000) 68 O 3.248529 -0.001594 26.543692 ( 0.0000, 0.0000, 0.0000) 69 O 2.008385 1.594271 24.728680 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.250781 6.358118 24.471662 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.271329 2.946587 24.467846 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:29:10 -3.41 +inf -521.389300 2 1 iter: 2 06:30:08 -2.15 -2.42 -540.465579 4 1 iter: 3 06:31:05 -2.36 -1.48 -521.360646 4 1 iter: 4 06:32:03 -3.18 -2.56 -521.262556 3 1 iter: 5 06:33:00 -3.60 -2.85 -521.231557 3 1 iter: 6 06:33:57 -3.95 -2.99 -521.215822 3 1 iter: 7 06:34:54 -4.35 -3.56 -521.210777 3 1 iter: 8 06:35:52 -4.94 -3.91 -521.213229 2 1 iter: 9 06:36:49 -5.06 -3.67 -521.210014 2 1 iter: 10 06:37:46 -5.50 -3.86 -521.210616 2 1 iter: 11 06:38:43 -5.74 -4.18 -521.210170 2 1 iter: 12 06:39:41 -5.93 -4.16 -521.210221 2 1 iter: 13 06:40:38 -6.20 -3.93 -521.210416 2 1 iter: 14 06:41:35 -6.38 -4.51 -521.210847 2 1 iter: 15 06:42:33 -6.87 -4.32 -521.210415 2 1 iter: 16 06:43:30 -6.97 -4.65 -521.210702 2 1 iter: 17 06:44:27 -7.26 -4.54 -521.210496 2 1 iter: 18 06:45:25 -7.32 -4.57 -521.210541 2 1 iter: 19 06:46:22 -7.72 -4.85 -521.210539 2 1 Converged after 19 iterations. Dipole moment: (-88.601583, -45.064028, -0.137006) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +427.500832 Potential: -583.744854 External: +0.000000 XC: -387.173207 Entropy (-ST): -1.678384 Local: +23.045882 -------------------------- Free energy: -522.049731 Extrapolated: -521.210539 Dipole-layer corrected work functions: 5.681896, 6.097559 eV Fermi level: -5.88973 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98545 0.48171 0 331 -5.93476 0.40714 0 332 -5.91146 0.36942 0 333 -5.81893 0.22003 1 330 -5.98501 0.48112 1 331 -5.90381 0.35677 1 332 -5.87007 0.30067 1 333 -5.82870 0.23466 No gap Forces in eV/Ang: 0 O -0.00300 -0.00320 -0.33588 1 O 0.00013 0.00347 0.53804 2 O -0.44723 0.00239 -0.66350 3 O 0.44874 0.00221 -0.66361 4 O 0.03405 0.02877 -0.00691 5 O -0.02107 -0.03558 0.74253 6 O 0.00547 -0.00516 -0.04293 7 O -0.00735 -0.00526 -0.04894 8 O -0.02734 -0.02417 -0.02265 9 O 0.00267 0.00217 0.02752 10 O 0.02211 -0.00575 0.01880 11 O 0.03260 0.02060 0.01996 12 O 0.00532 0.02028 -0.01421 13 O -0.00242 -0.09842 0.10051 14 O -0.00268 0.00308 -0.32797 15 O -0.00258 0.01197 0.45685 16 O -0.45069 0.00000 -0.66453 17 O 0.45153 0.00004 -0.66413 18 O 0.00697 0.00939 0.00125 19 O -0.02299 -0.08784 0.48868 20 O -0.04165 -0.00391 0.01049 21 O 0.03934 -0.00386 0.00608 22 O -0.00026 0.01176 -0.01553 23 O -0.00036 -0.01707 -0.10427 24 O 0.01739 -0.00540 0.02178 25 O 0.02721 -0.01534 0.03202 26 O -0.06969 -0.04700 -0.03844 27 O -0.07312 -0.00466 0.04937 28 O -0.00240 -0.01212 -0.32858 29 O -0.00227 -0.01021 0.45943 30 O -0.44736 -0.00233 -0.66351 31 O 0.44882 -0.00217 -0.66363 32 O 0.01117 -0.02649 -0.01186 33 O -0.02759 0.05352 0.49978 34 O 0.00799 -0.00925 -0.04731 35 O -0.01010 -0.00905 -0.05330 36 O 0.00989 -0.03444 -0.00815 37 O -0.00563 0.04311 -0.07457 38 O 0.01791 -0.00820 -0.01400 39 O 0.02951 -0.03475 -0.02689 40 O -0.03657 0.02213 0.01372 41 O 0.01067 0.05777 0.04571 42 O 0.02793 -0.01472 0.03137 43 O -0.00072 0.00135 1.43691 44 O -0.00106 0.00422 1.41885 45 O -0.00098 0.00083 1.41961 46 Ru -0.00138 0.00005 1.63455 47 Ru 0.00074 0.01168 -2.39180 48 Ru -0.00629 -0.02479 -0.19163 49 Ru 0.01856 0.01778 -0.20381 50 Ru 0.01511 -0.01142 -0.01789 51 Ru 0.02823 0.00715 0.00702 52 Ru 0.00947 0.02093 0.00984 53 Ru -0.00311 0.01364 -0.02295 54 Ru -0.00112 0.00268 1.63252 55 Ru 0.00185 -0.00201 -2.34920 56 Ru 0.00165 -0.13461 -0.00531 57 Ru 0.01850 0.00696 -0.23138 58 Ru 0.02673 0.01088 0.01377 59 Ru 0.01270 0.00288 0.05073 60 Ru -0.06497 0.00434 -0.01124 61 Ru -0.00116 -0.00326 1.63297 62 Ru 0.00066 -0.01153 -2.39217 63 Ru 0.00153 0.11363 -0.00516 64 Ru 0.01813 -0.00547 -0.20291 65 Ru 0.02154 -0.01487 0.02358 66 Ru 0.02316 0.00124 0.01615 67 Ru 0.00241 -0.04068 0.00217 68 O 0.06142 0.00850 -0.03387 69 O 0.02780 -0.00634 0.07628 70 Ti 0.02870 -0.06185 0.09064 71 Ti 0.00299 0.11620 0.09232 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O TiO Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201374 -0.004529 20.152351 ( 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 0.031234 -0.007494 23.435857 ( 0.0000, 0.0000, 0.0000) 9 O 3.224687 -0.011310 22.811487 ( 0.0000, 0.0000, 0.0000) 10 O 1.249445 1.547433 21.438042 ( 0.0000, 0.0000, 0.0000) 11 O 5.161289 1.552768 21.456704 ( 0.0000, 0.0000, 0.0000) 12 O 0.026143 -0.005695 25.964589 ( 0.0000, 0.0000, 0.0000) 13 O 4.522793 1.604299 24.720522 ( 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 3.200317 3.077137 20.162736 ( 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 0.061139 3.192830 23.441077 ( 0.0000, 0.0000, 0.0000) 23 O 3.212546 3.131853 22.676529 ( 0.0000, 0.0000, 0.0000) 24 O 1.258289 4.657737 21.389639 ( 0.0000, 0.0000, 0.0000) 25 O 5.151536 4.653895 21.401898 ( 0.0000, 0.0000, 0.0000) 26 O 0.109239 3.134189 25.824302 ( 0.0000, 0.0000, 0.0000) 27 O 3.358824 4.652485 25.202955 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200020 6.229956 20.160720 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.060014 6.122809 23.444512 ( 0.0000, 0.0000, 0.0000) 37 O 3.209892 6.178823 22.674453 ( 0.0000, 0.0000, 0.0000) 38 O 1.249809 7.760339 21.441345 ( 0.0000, 0.0000, 0.0000) 39 O 5.158221 7.760755 21.458220 ( 0.0000, 0.0000, 0.0000) 40 O 0.104127 6.182785 25.831074 ( 0.0000, 0.0000, 0.0000) 41 O 4.511025 7.702374 24.726969 ( 0.0000, 0.0000, 0.0000) 42 O 1.999246 7.725116 24.744548 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.006256 -0.006354 21.464948 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.205388 1.496863 21.407787 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.251310 -0.006051 24.823199 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.070632 1.498629 24.778613 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.009155 3.109645 21.454558 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203997 4.654414 21.337813 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.132368 4.658818 24.801549 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.007909 6.205653 21.456566 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204375 7.809159 21.402629 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.061953 7.814858 24.783293 ( 0.0000, 0.0000, 0.0000) 68 O 3.258685 -0.000097 26.539145 ( 0.0000, 0.0000, 0.0000) 69 O 2.007390 1.595904 24.739864 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.257298 6.362005 24.477158 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.275962 2.946597 24.474775 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:48:29 -2.24 +inf -521.311539 3 1 iter: 2 06:49:27 -2.59 -2.73 -523.607898 4 1 iter: 3 06:50:24 -2.80 -1.90 -521.869882 4 1 iter: 4 06:51:22 -3.46 -2.20 -521.243723 3 1 iter: 5 06:52:19 -4.08 -3.02 -521.242048 3 1 iter: 6 06:53:16 -4.49 -2.99 -521.217808 3 1 iter: 7 06:54:14 -4.83 -3.37 -521.216427 2 1 iter: 8 06:55:11 -5.17 -3.33 -521.218419 3 1 iter: 9 06:56:08 -5.00 -3.50 -521.219844 2 1 iter: 10 06:57:06 -5.27 -3.39 -521.216346 2 1 iter: 11 06:58:03 -5.41 -3.50 -521.215838 3 1 iter: 12 06:59:00 -5.48 -3.73 -521.218099 3 1 iter: 13 06:59:57 -5.51 -3.68 -521.215613 3 1 iter: 14 07:00:55 -5.82 -4.04 -521.215849 2 1 iter: 15 07:01:52 -6.14 -3.98 -521.216486 2 1 iter: 16 07:02:49 -6.60 -4.06 -521.216212 2 1 iter: 17 07:03:46 -6.78 -4.22 -521.216082 2 1 iter: 18 07:04:43 -6.76 -4.24 -521.216689 2 1 iter: 19 07:05:41 -7.06 -4.20 -521.216528 2 1 iter: 20 07:06:38 -7.03 -4.13 -521.216263 2 1 iter: 21 07:07:35 -7.22 -4.42 -521.216435 2 1 iter: 22 07:08:33 -7.01 -4.39 -521.216333 2 1 iter: 23 07:09:30 -6.97 -4.52 -521.215906 2 1 iter: 24 07:10:27 -7.55 -4.58 -521.216121 2 1 Converged after 24 iterations. Dipole moment: (-88.274549, -45.437755, -0.136994) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +427.893414 Potential: -584.076655 External: +0.000000 XC: -387.231552 Entropy (-ST): -1.677542 Local: +23.037443 -------------------------- Free energy: -522.054893 Extrapolated: -521.216121 Dipole-layer corrected work functions: 5.682430, 6.098058 eV Fermi level: -5.89024 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98587 0.48158 0 331 -5.93605 0.40836 0 332 -5.91177 0.36907 0 333 -5.81824 0.21826 1 330 -5.98545 0.48102 1 331 -5.90416 0.35648 1 332 -5.87127 0.30180 1 333 -5.82898 0.23431 No gap Forces in eV/Ang: 0 O -0.00261 -0.00434 -0.33653 1 O -0.00209 0.00157 0.53996 2 O -0.44730 0.00226 -0.66410 3 O 0.44821 0.00221 -0.66462 4 O -0.00325 -0.05007 -0.03003 5 O -0.01193 -0.02921 0.73233 6 O 0.00588 -0.00124 -0.04829 7 O -0.00528 -0.00351 -0.04802 8 O 0.06272 -0.03527 -0.02626 9 O -0.03845 0.00849 -0.05249 10 O 0.02283 -0.01235 0.02361 11 O 0.01455 0.00248 0.01178 12 O 0.00994 0.01290 -0.02622 13 O -0.07015 -0.06944 0.00646 14 O -0.00250 0.00494 -0.32825 15 O -0.00253 0.01196 0.46373 16 O -0.45054 -0.00014 -0.66491 17 O 0.45120 -0.00007 -0.66506 18 O 0.00506 0.02854 -0.02725 19 O -0.01209 -0.08246 0.50510 20 O -0.04014 -0.00791 0.00604 21 O 0.03865 -0.00813 0.00515 22 O 0.01309 -0.04339 -0.03917 23 O 0.02540 -0.04944 -0.08405 24 O 0.02527 -0.02283 -0.02589 25 O 0.01631 0.01863 0.01084 26 O 0.00472 -0.03386 0.12474 27 O 0.01226 0.05134 -0.06300 28 O -0.00210 -0.01185 -0.32773 29 O -0.00196 -0.01130 0.46381 30 O -0.44696 -0.00198 -0.66406 31 O 0.44781 -0.00202 -0.66458 32 O 0.01264 0.01471 -0.00859 33 O -0.01859 0.04450 0.52238 34 O 0.00447 -0.00819 -0.04215 35 O -0.00399 -0.00556 -0.04146 36 O 0.01795 0.04674 -0.07418 37 O 0.02572 0.05582 0.02690 38 O 0.01084 0.00316 -0.00272 39 O 0.03090 -0.03214 -0.01936 40 O -0.02743 0.02088 0.07628 41 O -0.05605 0.02912 0.03150 42 O 0.11985 -0.07646 -0.00021 43 O -0.00090 0.00293 1.43539 44 O -0.00108 0.00307 1.41871 45 O -0.00090 -0.00035 1.41753 46 Ru -0.00114 -0.00001 1.63409 47 Ru 0.00218 0.01006 -2.39202 48 Ru -0.00033 -0.00152 -0.17380 49 Ru 0.01332 0.02383 -0.20230 50 Ru 0.01483 -0.01395 -0.00815 51 Ru 0.02088 0.01708 -0.00146 52 Ru 0.06524 -0.00150 0.03424 53 Ru -0.00517 -0.00350 0.05380 54 Ru -0.00089 0.00290 1.63188 55 Ru 0.00199 0.00158 -2.35089 56 Ru 0.00223 -0.13831 0.02403 57 Ru 0.01391 0.00722 -0.22519 58 Ru 0.03044 -0.01302 -0.00730 59 Ru 0.01471 0.00038 0.03306 60 Ru -0.07286 0.01490 -0.03503 61 Ru -0.00077 -0.00342 1.63218 62 Ru 0.00202 -0.01201 -2.39289 63 Ru 0.00113 0.10099 -0.00610 64 Ru 0.01226 -0.01328 -0.20436 65 Ru 0.02673 -0.02068 -0.01454 66 Ru 0.01450 0.01094 0.04327 67 Ru -0.00166 0.00653 0.02739 68 O 0.04804 -0.00505 0.05285 69 O 0.09702 0.03453 -0.00457 70 Ti -0.03106 -0.10023 0.01823 71 Ti -0.06229 0.12055 0.07187 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O TiO Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200726 -0.005986 20.151448 ( 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 0.032927 -0.007607 23.435735 ( 0.0000, 0.0000, 0.0000) 9 O 3.223292 -0.011054 22.810173 ( 0.0000, 0.0000, 0.0000) 10 O 1.249020 1.547150 21.438098 ( 0.0000, 0.0000, 0.0000) 11 O 5.160872 1.552239 21.456452 ( 0.0000, 0.0000, 0.0000) 12 O 0.025125 -0.004755 25.965125 ( 0.0000, 0.0000, 0.0000) 13 O 4.521378 1.603238 24.718453 ( 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 3.200064 3.077646 20.161594 ( 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 0.061754 3.192741 23.440776 ( 0.0000, 0.0000, 0.0000) 23 O 3.212862 3.130416 22.673477 ( 0.0000, 0.0000, 0.0000) 24 O 1.258146 4.657636 21.387970 ( 0.0000, 0.0000, 0.0000) 25 O 5.151146 4.654522 21.400857 ( 0.0000, 0.0000, 0.0000) 26 O 0.110724 3.133860 25.827859 ( 0.0000, 0.0000, 0.0000) 27 O 3.359705 4.652684 25.200950 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199962 6.231076 20.160496 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.060574 6.124197 23.443027 ( 0.0000, 0.0000, 0.0000) 37 O 3.210422 6.179495 22.674137 ( 0.0000, 0.0000, 0.0000) 38 O 1.249015 7.760408 21.441732 ( 0.0000, 0.0000, 0.0000) 39 O 5.158304 7.760424 21.458585 ( 0.0000, 0.0000, 0.0000) 40 O 0.104608 6.183365 25.831572 ( 0.0000, 0.0000, 0.0000) 41 O 4.509792 7.702690 24.726654 ( 0.0000, 0.0000, 0.0000) 42 O 2.001027 7.723751 24.743999 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005984 -0.006502 21.465256 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204865 1.496630 21.406988 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.252757 -0.006358 24.824299 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.070723 1.499084 24.780471 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.008913 3.109515 21.454078 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203787 4.654591 21.337297 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.133885 4.659122 24.800791 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.007695 6.205411 21.456132 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203852 7.809512 21.403650 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.061883 7.815194 24.783888 ( 0.0000, 0.0000, 0.0000) 68 O 3.257621 -0.000440 26.540372 ( 0.0000, 0.0000, 0.0000) 69 O 2.009111 1.596015 24.738282 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.255940 6.359741 24.476994 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.274465 2.948852 24.474173 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:12:35 -3.46 +inf -521.221683 3 1 iter: 2 07:13:33 -3.38 -3.00 -521.898065 4 1 iter: 3 07:14:30 -3.44 -2.24 -521.366520 3 1 iter: 4 07:15:27 -4.02 -2.48 -521.220806 3 1 iter: 5 07:16:24 -4.67 -3.52 -521.220636 2 1 iter: 6 07:17:22 -5.14 -3.65 -521.217070 3 1 iter: 7 07:18:19 -5.76 -3.85 -521.218030 2 1 iter: 8 07:19:16 -5.88 -4.04 -521.218128 2 1 iter: 9 07:20:14 -5.97 -4.12 -521.217952 2 1 iter: 10 07:21:11 -6.46 -3.98 -521.217947 2 1 iter: 11 07:22:08 -6.62 -4.19 -521.217648 2 1 iter: 12 07:23:05 -6.60 -4.26 -521.219033 2 1 iter: 13 07:24:03 -6.57 -3.90 -521.217885 2 1 iter: 14 07:25:00 -6.65 -4.31 -521.217658 1 1 iter: 15 07:25:57 -7.00 -4.65 -521.217707 2 1 iter: 16 07:26:54 -7.31 -4.46 -521.217767 2 1 iter: 17 07:27:51 -7.36 -4.65 -521.217455 2 1 iter: 18 07:28:49 -7.63 -4.67 -521.217604 2 1 Converged after 18 iterations. Dipole moment: (-88.409322, -45.347990, -0.136505) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +427.501557 Potential: -583.751390 External: +0.000000 XC: -387.168947 Entropy (-ST): -1.678572 Local: +23.040461 -------------------------- Free energy: -522.056890 Extrapolated: -521.217604 Dipole-layer corrected work functions: 5.682351, 6.096496 eV Fermi level: -5.88942 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98494 0.48144 0 331 -5.93483 0.40774 0 332 -5.91090 0.36900 0 333 -5.81759 0.21851 1 330 -5.98455 0.48091 1 331 -5.90333 0.35647 1 332 -5.87033 0.30160 1 333 -5.82843 0.23472 No gap Forces in eV/Ang: 0 O -0.00243 -0.00421 -0.33583 1 O -0.00147 0.00205 0.53989 2 O -0.44736 0.00240 -0.66394 3 O 0.44836 0.00232 -0.66437 4 O 0.00844 -0.02135 -0.01420 5 O -0.01262 -0.03015 0.73735 6 O 0.00581 -0.00204 -0.04771 7 O -0.00581 -0.00382 -0.04790 8 O 0.03852 -0.02605 -0.01376 9 O -0.01418 0.00901 -0.01691 10 O 0.02524 -0.01049 0.01931 11 O 0.01626 0.00904 0.01271 12 O 0.01382 -0.00155 -0.02424 13 O -0.04759 -0.03389 0.02852 14 O -0.00237 0.00420 -0.32800 15 O -0.00240 0.01232 0.46329 16 O -0.45067 -0.00016 -0.66475 17 O 0.45134 -0.00010 -0.66479 18 O 0.00883 0.01445 -0.00586 19 O -0.01274 -0.08352 0.49867 20 O -0.04020 -0.00667 0.00586 21 O 0.03864 -0.00677 0.00480 22 O 0.00721 -0.03220 -0.02349 23 O 0.01874 -0.03345 -0.02663 24 O 0.02534 -0.01947 -0.00646 25 O 0.02218 0.00203 0.02307 26 O -0.01968 -0.01081 0.05303 27 O -0.00644 0.03420 0.00564 28 O -0.00195 -0.01182 -0.32748 29 O -0.00202 -0.01142 0.46324 30 O -0.44719 -0.00215 -0.66392 31 O 0.44811 -0.00213 -0.66437 32 O 0.01322 0.00361 0.00133 33 O -0.01888 0.04357 0.51430 34 O 0.00555 -0.00886 -0.04456 35 O -0.00565 -0.00672 -0.04421 36 O 0.01488 0.02481 -0.03682 37 O 0.01964 0.03651 0.01796 38 O 0.02015 -0.00130 -0.00863 39 O 0.02332 -0.02813 -0.02463 40 O -0.03319 0.00857 0.04359 41 O -0.02658 0.01199 0.03539 42 O 0.07208 -0.05886 0.01315 43 O -0.00070 0.00271 1.43572 44 O -0.00110 0.00355 1.41853 45 O -0.00097 -0.00048 1.41802 46 Ru -0.00121 0.00014 1.63489 47 Ru 0.00186 0.01080 -2.39234 48 Ru -0.00076 -0.00644 -0.18167 49 Ru 0.01371 0.02339 -0.20317 50 Ru 0.01170 -0.00853 -0.00923 51 Ru 0.01831 0.00659 -0.01510 52 Ru 0.04124 -0.00424 0.02145 53 Ru -0.00215 0.00908 0.03462 54 Ru -0.00094 0.00304 1.63293 55 Ru 0.00207 0.00038 -2.35123 56 Ru 0.00179 -0.13677 0.01221 57 Ru 0.01437 0.00770 -0.22740 58 Ru 0.02003 -0.01323 0.00103 59 Ru 0.01319 0.00766 0.02283 60 Ru -0.07218 -0.01139 -0.00236 61 Ru -0.00086 -0.00371 1.63307 62 Ru 0.00174 -0.01193 -2.39283 63 Ru 0.00131 0.10298 -0.00497 64 Ru 0.01291 -0.01239 -0.20420 65 Ru 0.02531 -0.01364 -0.01726 66 Ru 0.01458 0.00594 0.02471 67 Ru 0.00629 0.00959 0.02057 68 O 0.05954 -0.00389 0.03459 69 O 0.05777 0.03599 0.01519 70 Ti -0.00318 -0.03021 -0.00245 71 Ti -0.02554 0.03761 0.01959 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O TiO Ru O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201531 -0.006090 20.151368 ( 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 0.034118 -0.008825 23.434821 ( 0.0000, 0.0000, 0.0000) 9 O 3.223457 -0.010908 22.809372 ( 0.0000, 0.0000, 0.0000) 10 O 1.250522 1.546858 21.439084 ( 0.0000, 0.0000, 0.0000) 11 O 5.162002 1.552871 21.457410 ( 0.0000, 0.0000, 0.0000) 12 O 0.026382 -0.004423 25.965234 ( 0.0000, 0.0000, 0.0000) 13 O 4.520015 1.601051 24.720662 ( 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 3.200512 3.078455 20.161623 ( 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 0.061988 3.192058 23.440233 ( 0.0000, 0.0000, 0.0000) 23 O 3.213683 3.129559 22.673066 ( 0.0000, 0.0000, 0.0000) 24 O 1.259330 4.657051 21.388252 ( 0.0000, 0.0000, 0.0000) 25 O 5.152366 4.654499 21.402207 ( 0.0000, 0.0000, 0.0000) 26 O 0.108946 3.132336 25.829796 ( 0.0000, 0.0000, 0.0000) 27 O 3.354469 4.653865 25.203925 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200589 6.230447 20.160567 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.061121 6.124302 23.441830 ( 0.0000, 0.0000, 0.0000) 37 O 3.211130 6.181000 22.674811 ( 0.0000, 0.0000, 0.0000) 38 O 1.250112 7.760134 21.441532 ( 0.0000, 0.0000, 0.0000) 39 O 5.159677 7.759079 21.457762 ( 0.0000, 0.0000, 0.0000) 40 O 0.102950 6.183971 25.832421 ( 0.0000, 0.0000, 0.0000) 41 O 4.509370 7.703894 24.727768 ( 0.0000, 0.0000, 0.0000) 42 O 2.004037 7.722178 24.744472 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.006928 -0.006902 21.464754 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.206155 1.497263 21.407300 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.254997 -0.005966 24.825290 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.070770 1.498710 24.781365 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.010234 3.109334 21.454307 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204656 4.654742 21.339031 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.129801 4.658742 24.799909 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.008969 6.204817 21.456200 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204927 7.809521 21.404716 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.062434 7.814788 24.784475 ( 0.0000, 0.0000, 0.0000) 68 O 3.261121 -0.000515 26.541121 ( 0.0000, 0.0000, 0.0000) 69 O 2.011757 1.596794 24.739638 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.256170 6.358359 24.478708 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.273670 2.951853 24.476884 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:30:56 -3.24 +inf -521.223376 3 1 iter: 2 07:31:54 -3.79 -3.20 -521.397234 3 1 iter: 3 07:32:51 -4.04 -2.43 -521.245663 3 1 iter: 4 07:33:48 -4.64 -3.05 -521.219917 3 1 iter: 5 07:34:46 -5.45 -3.58 -521.219374 3 1 iter: 6 07:35:43 -5.56 -3.88 -521.217641 2 1 iter: 7 07:36:40 -5.69 -3.80 -521.217970 2 1 iter: 8 07:37:38 -5.93 -3.86 -521.219475 2 1 iter: 9 07:38:35 -6.20 -3.86 -521.218404 2 1 iter: 10 07:39:33 -6.32 -4.00 -521.218566 2 1 iter: 11 07:40:30 -6.21 -4.15 -521.219176 2 1 iter: 12 07:41:28 -6.72 -4.39 -521.218851 2 1 iter: 13 07:42:25 -6.84 -4.47 -521.218918 2 1 iter: 14 07:43:21 -7.23 -4.57 -521.219145 2 1 iter: 15 07:44:25 -7.40 -4.40 -521.218676 2 1 Converged after 15 iterations. Dipole moment: (-88.526787, -45.270640, -0.135372) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +427.003500 Potential: -583.345519 External: +0.000000 XC: -387.083116 Entropy (-ST): -1.680735 Local: +23.046827 -------------------------- Free energy: -522.059043 Extrapolated: -521.218676 Dipole-layer corrected work functions: 5.683344, 6.094053 eV Fermi level: -5.88870 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98342 0.48037 0 331 -5.93368 0.40707 0 332 -5.91039 0.36935 0 333 -5.81680 0.21842 1 330 -5.98309 0.47993 1 331 -5.90219 0.35579 1 332 -5.86958 0.30157 1 333 -5.82817 0.23543 No gap Forces in eV/Ang: 0 O -0.00205 -0.00456 -0.33655 1 O -0.00163 0.00191 0.53920 2 O -0.44768 0.00214 -0.66482 3 O 0.44854 0.00208 -0.66533 4 O 0.00680 -0.01813 -0.00697 5 O -0.01025 -0.02778 0.73640 6 O 0.00559 -0.00174 -0.04896 7 O -0.00556 -0.00363 -0.04705 8 O 0.03359 -0.01892 0.00108 9 O -0.00328 0.00966 -0.00119 10 O 0.02948 -0.00977 0.01339 11 O 0.01472 -0.00004 0.00991 12 O 0.03288 -0.01621 -0.02305 13 O -0.02278 0.02652 0.01138 14 O -0.00214 0.00400 -0.32957 15 O -0.00237 0.01233 0.46363 16 O -0.45101 -0.00002 -0.66552 17 O 0.45160 0.00003 -0.66564 18 O 0.01097 0.00840 0.00244 19 O -0.00889 -0.08375 0.50303 20 O -0.03932 -0.00673 0.00259 21 O 0.03763 -0.00656 0.00309 22 O -0.00541 -0.02680 0.00375 23 O 0.01871 -0.02742 0.04298 24 O 0.02527 -0.01630 -0.00418 25 O 0.02218 0.00265 0.02197 26 O -0.03163 0.01567 0.01628 27 O 0.00912 0.00583 0.02939 28 O -0.00171 -0.01198 -0.32869 29 O -0.00221 -0.01133 0.46348 30 O -0.44753 -0.00201 -0.66478 31 O 0.44829 -0.00202 -0.66532 32 O 0.01093 0.00839 0.01225 33 O -0.01406 0.03723 0.51436 34 O 0.00501 -0.00918 -0.04696 35 O -0.00517 -0.00701 -0.04386 36 O 0.00338 0.02117 -0.00456 37 O 0.02328 0.01426 0.03165 38 O 0.02516 -0.00089 -0.01186 39 O 0.01426 -0.01509 -0.02199 40 O -0.04270 -0.01553 0.01362 41 O 0.00277 -0.00516 0.03131 42 O 0.02039 -0.04427 0.02133 43 O -0.00051 0.00251 1.43230 44 O -0.00111 0.00348 1.41528 45 O -0.00100 -0.00019 1.41489 46 Ru -0.00111 -0.00005 1.63407 47 Ru 0.00197 0.01029 -2.39906 48 Ru -0.00139 -0.00828 -0.17773 49 Ru 0.01259 0.02297 -0.20515 50 Ru 0.01556 -0.00450 -0.00085 51 Ru 0.01393 -0.00642 -0.01547 52 Ru 0.01115 -0.01927 0.00656 53 Ru 0.00742 0.00870 0.00882 54 Ru -0.00086 0.00295 1.63221 55 Ru 0.00236 0.00046 -2.35802 56 Ru 0.00085 -0.13489 0.01571 57 Ru 0.01371 0.00858 -0.22836 58 Ru 0.01882 -0.02196 -0.00674 59 Ru 0.02173 0.01078 0.00010 60 Ru -0.08874 -0.02048 0.03362 61 Ru -0.00077 -0.00346 1.63220 62 Ru 0.00190 -0.01150 -2.39977 63 Ru 0.00095 0.10316 -0.00090 64 Ru 0.01199 -0.01177 -0.20765 65 Ru 0.02638 -0.00259 -0.02891 66 Ru 0.01363 0.01044 -0.00004 67 Ru 0.01780 0.01458 0.00334 68 O 0.03101 -0.01043 0.03895 69 O 0.00065 0.04888 0.01537 70 Ti 0.02884 0.02122 -0.04703 71 Ti 0.01903 -0.04161 -0.06820 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O TiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203134 -0.005518 20.151821 ( 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 0.034806 -0.010829 23.433476 ( 0.0000, 0.0000, 0.0000) 9 O 3.224588 -0.010838 22.808888 ( 0.0000, 0.0000, 0.0000) 10 O 1.253481 1.546525 21.440549 ( 0.0000, 0.0000, 0.0000) 11 O 5.164086 1.554049 21.458924 ( 0.0000, 0.0000, 0.0000) 12 O 0.029630 -0.005258 25.963481 ( 0.0000, 0.0000, 0.0000) 13 O 4.518619 1.599188 24.725185 ( 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 3.201516 3.079442 20.162612 ( 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 0.061372 3.190082 23.439577 ( 0.0000, 0.0000, 0.0000) 23 O 3.214763 3.129094 22.675709 ( 0.0000, 0.0000, 0.0000) 24 O 1.261441 4.655950 21.390113 ( 0.0000, 0.0000, 0.0000) 25 O 5.154718 4.654149 21.405362 ( 0.0000, 0.0000, 0.0000) 26 O 0.104553 3.130802 25.829736 ( 0.0000, 0.0000, 0.0000) 27 O 3.351857 4.655797 25.206953 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201654 6.228758 20.161008 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.061103 6.124230 23.440923 ( 0.0000, 0.0000, 0.0000) 37 O 3.212015 6.182948 22.676305 ( 0.0000, 0.0000, 0.0000) 38 O 1.252687 7.759856 21.440561 ( 0.0000, 0.0000, 0.0000) 39 O 5.161721 7.757418 21.455747 ( 0.0000, 0.0000, 0.0000) 40 O 0.099207 6.183984 25.834526 ( 0.0000, 0.0000, 0.0000) 41 O 4.509396 7.705217 24.730179 ( 0.0000, 0.0000, 0.0000) 42 O 2.006861 7.720382 24.745802 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.008803 -0.007425 21.463716 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208636 1.498506 21.408645 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.256444 -0.005565 24.826048 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.070583 1.497963 24.780701 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.012702 3.108701 21.454788 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206461 4.654797 21.342193 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.120468 4.658334 24.799729 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.011373 6.204232 21.455998 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.207105 7.809412 21.405344 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.063218 7.813575 24.784598 ( 0.0000, 0.0000, 0.0000) 68 O 3.266768 -0.000256 26.542022 ( 0.0000, 0.0000, 0.0000) 69 O 2.013528 1.598436 24.742592 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.257952 6.358087 24.480388 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.273921 2.954005 24.480664 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:46:32 -2.80 +inf -522.116626 3 1 iter: 2 07:47:29 -1.59 -2.14 -588.315146 4 1 iter: 3 07:48:27 -1.75 -1.26 -521.361373 37 1 iter: 4 07:49:24 -2.62 -2.56 -521.263689 4 1 iter: 5 07:50:21 -3.09 -2.75 -521.248609 3 1 iter: 6 07:51:18 -3.48 -2.92 -521.226237 3 1 iter: 7 07:52:16 -3.69 -3.22 -521.219359 2 1 iter: 8 07:53:13 -3.95 -3.52 -521.219012 2 1 iter: 9 07:54:10 -4.27 -3.62 -521.222006 2 1 iter: 10 07:55:07 -4.72 -3.59 -521.218807 2 1 iter: 11 07:56:04 -4.86 -3.68 -521.218581 3 1 iter: 12 07:57:02 -5.05 -3.83 -521.220461 3 1 iter: 13 07:57:59 -5.36 -3.94 -521.219541 2 1 iter: 14 07:58:56 -5.66 -4.03 -521.218792 2 1 iter: 15 07:59:53 -5.83 -4.11 -521.219754 2 1 iter: 16 08:00:51 -6.03 -3.99 -521.219478 2 1 iter: 17 08:01:48 -6.17 -4.20 -521.218752 2 1 iter: 18 08:02:46 -6.49 -4.43 -521.218806 2 1 iter: 19 08:03:43 -6.78 -4.30 -521.219022 2 1 iter: 20 08:04:40 -7.03 -4.55 -521.218831 2 1 iter: 21 08:05:37 -7.30 -4.56 -521.218931 2 1 iter: 22 08:06:35 -7.48 -4.76 -521.219007 2 1 Converged after 22 iterations. Dipole moment: (-88.516250, -45.103364, -0.136239) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +426.724794 Potential: -583.116675 External: +0.000000 XC: -387.035195 Entropy (-ST): -1.683483 Local: +23.049809 -------------------------- Free energy: -522.060749 Extrapolated: -521.219007 Dipole-layer corrected work functions: 5.682033, 6.095370 eV Fermi level: -5.88870 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98443 0.48172 0 331 -5.93157 0.40371 0 332 -5.91055 0.36960 0 333 -5.81688 0.21853 1 330 -5.98375 0.48081 1 331 -5.90293 0.35701 1 332 -5.87048 0.30305 1 333 -5.82838 0.23574 No gap Forces in eV/Ang: 0 O -0.00153 -0.00505 -0.33490 1 O -0.00192 0.00157 0.53924 2 O -0.44736 0.00204 -0.66382 3 O 0.44791 0.00202 -0.66450 4 O 0.00270 -0.01651 -0.00429 5 O -0.00597 -0.02524 0.73364 6 O 0.00548 -0.00064 -0.04882 7 O -0.00425 -0.00257 -0.04414 8 O 0.03876 -0.00962 0.01553 9 O -0.00019 0.01025 0.01219 10 O 0.03888 -0.00426 0.01771 11 O 0.00910 -0.01089 0.00733 12 O 0.05132 -0.01316 -0.00385 13 O -0.00059 0.04886 -0.00840 14 O -0.00184 0.00380 -0.32830 15 O -0.00222 0.01217 0.46535 16 O -0.45058 0.00002 -0.66456 17 O 0.45104 0.00004 -0.66486 18 O 0.01318 0.00601 0.01046 19 O -0.00340 -0.08251 0.50745 20 O -0.03898 -0.00725 0.00224 21 O 0.03816 -0.00730 0.00493 22 O -0.00590 -0.00862 0.01861 23 O 0.01730 -0.01926 0.04885 24 O 0.02116 -0.01323 -0.00193 25 O 0.02150 0.01038 0.00999 26 O -0.03686 0.02510 0.01877 27 O -0.01172 -0.01912 0.04843 28 O -0.00147 -0.01200 -0.32711 29 O -0.00223 -0.01142 0.46432 30 O -0.44727 -0.00194 -0.66384 31 O 0.44770 -0.00198 -0.66455 32 O 0.01165 0.01288 0.01916 33 O -0.00877 0.02965 0.51457 34 O 0.00391 -0.00970 -0.04486 35 O -0.00288 -0.00708 -0.03903 36 O 0.00502 0.01939 0.01622 37 O 0.02723 -0.00309 0.02256 38 O 0.02670 0.00316 -0.00705 39 O 0.00599 -0.00363 -0.01547 40 O -0.04539 -0.02373 -0.01568 41 O 0.02328 -0.00686 0.02197 42 O -0.02372 -0.03713 0.02006 43 O -0.00043 0.00260 1.43723 44 O -0.00113 0.00346 1.42096 45 O -0.00102 -0.00024 1.42030 46 Ru -0.00086 -0.00028 1.63471 47 Ru 0.00242 0.00895 -2.39181 48 Ru -0.00026 -0.00701 -0.16492 49 Ru 0.00870 0.02494 -0.20624 50 Ru 0.02245 -0.00753 0.01357 51 Ru 0.00611 -0.02576 -0.02173 52 Ru 0.02119 -0.02105 0.04003 53 Ru 0.00795 0.00570 0.02549 54 Ru -0.00071 0.00271 1.63326 55 Ru 0.00270 0.00097 -2.35150 56 Ru 0.00081 -0.13080 0.03135 57 Ru 0.01041 0.00837 -0.22556 58 Ru 0.01569 -0.02050 -0.00123 59 Ru 0.02211 0.00984 -0.03318 60 Ru -0.03218 -0.02145 0.03790 61 Ru -0.00058 -0.00301 1.63300 62 Ru 0.00235 -0.01046 -2.39280 63 Ru 0.00210 0.09820 0.01270 64 Ru 0.00786 -0.01234 -0.20765 65 Ru 0.02254 0.00541 -0.02420 66 Ru 0.00854 0.01859 -0.00976 67 Ru 0.02131 0.01236 0.00809 68 O -0.00930 -0.01390 0.01777 69 O -0.02965 0.05127 0.01312 70 Ti 0.02181 0.06106 -0.05555 71 Ti 0.01257 -0.09024 -0.09825 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O TiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204475 -0.005666 20.152194 ( 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 0.036883 -0.012676 23.432729 ( 0.0000, 0.0000, 0.0000) 9 O 3.225747 -0.010492 22.808540 ( 0.0000, 0.0000, 0.0000) 10 O 1.256870 1.546206 21.442266 ( 0.0000, 0.0000, 0.0000) 11 O 5.166086 1.554835 21.460578 ( 0.0000, 0.0000, 0.0000) 12 O 0.033737 -0.005991 25.963348 ( 0.0000, 0.0000, 0.0000) 13 O 4.518124 1.598078 24.728632 ( 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 3.202641 3.080493 20.163556 ( 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 0.061145 3.188590 23.439485 ( 0.0000, 0.0000, 0.0000) 23 O 3.216380 3.128409 22.678486 ( 0.0000, 0.0000, 0.0000) 24 O 1.263714 4.654773 21.391329 ( 0.0000, 0.0000, 0.0000) 25 O 5.157228 4.654203 21.408100 ( 0.0000, 0.0000, 0.0000) 26 O 0.100593 3.129607 25.831262 ( 0.0000, 0.0000, 0.0000) 27 O 3.343437 4.657332 25.213627 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202842 6.227673 20.161790 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.061546 6.124438 23.440445 ( 0.0000, 0.0000, 0.0000) 37 O 3.213579 6.184271 22.678157 ( 0.0000, 0.0000, 0.0000) 38 O 1.255376 7.759590 21.439990 ( 0.0000, 0.0000, 0.0000) 39 O 5.163756 7.755846 21.454225 ( 0.0000, 0.0000, 0.0000) 40 O 0.095599 6.183643 25.835053 ( 0.0000, 0.0000, 0.0000) 41 O 4.510455 7.706574 24.732255 ( 0.0000, 0.0000, 0.0000) 42 O 2.009592 7.718430 24.746964 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010964 -0.008036 21.463325 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210962 1.499217 21.409536 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.259252 -0.005502 24.827510 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071019 1.497095 24.781799 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.015249 3.107841 21.455224 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.208478 4.654955 21.344490 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.111835 4.657158 24.799975 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.013961 6.203751 21.455606 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.209191 7.809563 21.406229 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.064659 7.813404 24.785263 ( 0.0000, 0.0000, 0.0000) 68 O 3.272093 -0.000663 26.543016 ( 0.0000, 0.0000, 0.0000) 69 O 2.015234 1.600495 24.745271 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.259420 6.358821 24.481664 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.273817 2.954686 24.483215 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:08:42 -2.86 +inf -521.288728 3 1 iter: 2 08:09:40 -2.43 -2.61 -530.112757 3 1 iter: 3 08:10:37 -2.61 -1.64 -521.263372 3 1 iter: 4 08:11:34 -3.44 -2.91 -521.242024 3 1 iter: 5 08:12:32 -3.81 -3.03 -521.223354 2 1 iter: 6 08:13:29 -4.30 -3.61 -521.220624 3 1 iter: 7 08:14:26 -4.77 -3.63 -521.220498 2 1 iter: 8 08:15:24 -5.11 -3.81 -521.219906 2 1 iter: 9 08:16:21 -5.21 -3.90 -521.218327 2 1 iter: 10 08:17:18 -5.84 -3.77 -521.220769 2 1 iter: 11 08:18:16 -5.79 -3.69 -521.218802 2 1 iter: 12 08:19:13 -5.96 -3.89 -521.218770 2 1 iter: 13 08:20:10 -6.04 -4.13 -521.219181 2 1 iter: 14 08:21:08 -6.27 -4.31 -521.219280 2 1 iter: 15 08:22:05 -6.81 -4.46 -521.219132 2 1 iter: 16 08:23:02 -7.00 -4.51 -521.219676 2 1 iter: 17 08:24:00 -7.04 -4.26 -521.218857 2 1 iter: 18 08:24:57 -7.16 -4.18 -521.219207 2 1 iter: 19 08:25:55 -7.43 -4.57 -521.219286 2 1 Converged after 19 iterations. Dipole moment: (-88.719603, -44.835437, -0.136848) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +426.390357 Potential: -582.853858 External: +0.000000 XC: -386.973276 Entropy (-ST): -1.685668 Local: +23.060326 -------------------------- Free energy: -522.062120 Extrapolated: -521.219286 Dipole-layer corrected work functions: 5.682045, 6.097230 eV Fermi level: -5.88964 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98527 0.48159 0 331 -5.93113 0.40151 0 332 -5.91222 0.37081 0 333 -5.81795 0.21871 1 330 -5.98448 0.48053 1 331 -5.90393 0.35711 1 332 -5.87181 0.30371 1 333 -5.82953 0.23606 No gap Forces in eV/Ang: 0 O -0.00102 -0.00545 -0.33471 1 O -0.00223 0.00128 0.54055 2 O -0.44790 0.00205 -0.66311 3 O 0.44815 0.00206 -0.66393 4 O -0.00058 -0.00338 -0.00332 5 O -0.00073 -0.02167 0.73535 6 O 0.00474 0.00000 -0.04845 7 O -0.00305 -0.00158 -0.04033 8 O 0.03247 0.01352 0.03040 9 O 0.00678 0.00756 0.03101 10 O 0.02942 0.00645 0.01025 11 O 0.00808 -0.03117 -0.00006 12 O 0.06365 -0.00598 0.00870 13 O 0.03995 0.06499 -0.03216 14 O -0.00149 0.00350 -0.32897 15 O -0.00231 0.01234 0.46658 16 O -0.45106 0.00012 -0.66381 17 O 0.45136 0.00011 -0.66426 18 O 0.01249 -0.00564 0.00695 19 O 0.00324 -0.08422 0.51547 20 O -0.03850 -0.00739 0.00008 21 O 0.03791 -0.00732 0.00560 22 O -0.01559 0.00421 0.03813 23 O 0.01521 0.00025 0.02667 24 O 0.00814 -0.00110 -0.00283 25 O 0.00805 0.00637 -0.01723 26 O -0.05003 0.03146 -0.00070 27 O 0.01157 -0.04472 -0.03007 28 O -0.00120 -0.01233 -0.32716 29 O -0.00249 -0.01148 0.46552 30 O -0.44785 -0.00204 -0.66315 31 O 0.44798 -0.00212 -0.66399 32 O 0.00779 0.02186 0.01588 33 O -0.00062 0.02269 0.51251 34 O 0.00301 -0.01049 -0.04563 35 O -0.00164 -0.00806 -0.03595 36 O -0.00516 0.01303 0.03649 37 O 0.02704 -0.02321 -0.00294 38 O 0.02265 0.00590 -0.00155 39 O -0.00427 0.01985 -0.00225 40 O -0.04664 -0.03314 -0.03596 41 O 0.04634 -0.01038 0.00036 42 O -0.06955 0.00662 0.01997 43 O -0.00024 0.00253 1.43435 44 O -0.00111 0.00397 1.41867 45 O -0.00105 -0.00059 1.41811 46 Ru -0.00062 -0.00047 1.63517 47 Ru 0.00281 0.00820 -2.39125 48 Ru -0.00005 -0.00720 -0.15876 49 Ru 0.00580 0.02532 -0.20763 50 Ru 0.02312 -0.00139 0.01825 51 Ru 0.01017 -0.03378 -0.02710 52 Ru -0.00668 -0.01599 0.02447 53 Ru 0.00075 0.01414 0.00722 54 Ru -0.00054 0.00283 1.63399 55 Ru 0.00314 0.00106 -2.35116 56 Ru 0.00045 -0.12800 0.04131 57 Ru 0.00816 0.00909 -0.22620 58 Ru 0.01303 -0.01651 0.00245 59 Ru 0.02605 0.00718 -0.04056 60 Ru -0.03413 -0.01109 0.03890 61 Ru -0.00039 -0.00297 1.63349 62 Ru 0.00275 -0.00974 -2.39223 63 Ru 0.00218 0.09547 0.02271 64 Ru 0.00526 -0.01156 -0.21088 65 Ru 0.02410 0.00904 -0.01539 66 Ru 0.01171 0.01310 -0.02241 67 Ru 0.01821 -0.01278 -0.00250 68 O -0.02705 -0.01804 0.03589 69 O -0.05793 0.01246 0.00927 70 Ti 0.05568 0.01918 -0.03695 71 Ti 0.04407 -0.04419 -0.08628 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O TiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.205011 -0.005716 20.152153 ( 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 0.037746 -0.013245 23.432882 ( 0.0000, 0.0000, 0.0000) 9 O 3.226132 -0.010256 22.809213 ( 0.0000, 0.0000, 0.0000) 10 O 1.258633 1.546168 21.443076 ( 0.0000, 0.0000, 0.0000) 11 O 5.166994 1.554687 21.461103 ( 0.0000, 0.0000, 0.0000) 12 O 0.036242 -0.006613 25.962343 ( 0.0000, 0.0000, 0.0000) 13 O 4.518429 1.598639 24.729837 ( 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 3.203301 3.080710 20.164108 ( 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 0.060570 3.187783 23.439799 ( 0.0000, 0.0000, 0.0000) 23 O 3.217062 3.128143 22.679733 ( 0.0000, 0.0000, 0.0000) 24 O 1.264713 4.654199 21.392038 ( 0.0000, 0.0000, 0.0000) 25 O 5.158342 4.654255 21.409041 ( 0.0000, 0.0000, 0.0000) 26 O 0.098096 3.129945 25.831070 ( 0.0000, 0.0000, 0.0000) 27 O 3.344054 4.657350 25.213786 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203425 6.227551 20.162274 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.061436 6.124721 23.440879 ( 0.0000, 0.0000, 0.0000) 37 O 3.214448 6.184597 22.678481 ( 0.0000, 0.0000, 0.0000) 38 O 1.256867 7.759701 21.439473 ( 0.0000, 0.0000, 0.0000) 39 O 5.164388 7.755623 21.453234 ( 0.0000, 0.0000, 0.0000) 40 O 0.093204 6.182876 25.835439 ( 0.0000, 0.0000, 0.0000) 41 O 4.511342 7.706866 24.733488 ( 0.0000, 0.0000, 0.0000) 42 O 2.009176 7.717574 24.747988 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012126 -0.008327 21.463341 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.212030 1.498950 21.409428 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.259539 -0.005773 24.828349 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.070928 1.497193 24.781838 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.016436 3.107184 21.455481 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209633 4.655084 21.344737 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.107921 4.656794 24.800951 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.015359 6.203729 21.455090 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210193 7.809892 21.405964 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.065235 7.812922 24.785393 ( 0.0000, 0.0000, 0.0000) 68 O 3.273429 -0.000887 26.543833 ( 0.0000, 0.0000, 0.0000) 69 O 2.014485 1.601750 24.746711 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.260979 6.359516 24.481252 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.274484 2.953808 24.482666 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:28:02 -3.55 +inf -521.241533 3 1 iter: 2 08:28:59 -2.85 -2.80 -525.018242 3 1 iter: 3 08:29:57 -2.97 -1.83 -521.238081 3 1 iter: 4 08:30:55 -3.83 -3.20 -521.231577 3 1 iter: 5 08:31:52 -4.42 -3.20 -521.227190 3 1 iter: 6 08:32:49 -4.73 -3.46 -521.221939 3 1 iter: 7 08:33:46 -5.10 -3.84 -521.220796 2 1 iter: 8 08:34:44 -5.48 -4.10 -521.220072 2 1 iter: 9 08:35:41 -5.81 -4.26 -521.219822 2 1 iter: 10 08:36:39 -6.19 -4.19 -521.220460 2 1 iter: 11 08:37:36 -6.39 -4.34 -521.219930 2 1 iter: 12 08:38:33 -6.68 -4.58 -521.220249 2 1 iter: 13 08:39:30 -6.97 -4.61 -521.220034 2 1 iter: 14 08:40:27 -7.27 -4.77 -521.220363 2 1 iter: 15 08:41:24 -7.52 -4.41 -521.220173 2 1 Converged after 15 iterations. Dipole moment: (-88.766641, -44.700502, -0.136979) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +426.572545 Potential: -583.013363 External: +0.000000 XC: -386.996758 Entropy (-ST): -1.686243 Local: +23.060525 -------------------------- Free energy: -522.063294 Extrapolated: -521.220173 Dipole-layer corrected work functions: 5.681928, 6.097512 eV Fermi level: -5.88972 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98547 0.48175 0 331 -5.93027 0.40001 0 332 -5.91256 0.37123 0 333 -5.81808 0.21878 1 330 -5.98458 0.48056 1 331 -5.90407 0.35722 1 332 -5.87216 0.30414 1 333 -5.82969 0.23618 No gap Forces in eV/Ang: 0 O -0.00055 -0.00594 -0.33502 1 O -0.00225 0.00129 0.54041 2 O -0.44799 0.00207 -0.66314 3 O 0.44808 0.00208 -0.66405 4 O 0.00186 -0.00111 -0.00967 5 O 0.00311 -0.02004 0.73623 6 O 0.00454 0.00034 -0.04824 7 O -0.00247 -0.00090 -0.03836 8 O 0.03129 0.01299 0.02726 9 O 0.00950 0.00268 0.02375 10 O 0.02265 0.01004 0.00825 11 O 0.01173 -0.02990 -0.00030 12 O 0.06217 0.00487 0.01614 13 O 0.03414 0.02803 -0.02878 14 O -0.00120 0.00339 -0.32934 15 O -0.00228 0.01226 0.46675 16 O -0.45114 0.00011 -0.66385 17 O 0.45132 0.00009 -0.66441 18 O 0.01496 -0.00922 0.00050 19 O 0.00668 -0.08654 0.51794 20 O -0.03869 -0.00739 -0.00008 21 O 0.03841 -0.00722 0.00750 22 O -0.01246 0.01086 0.03037 23 O 0.02039 0.00379 -0.01416 24 O 0.00643 0.00130 -0.00297 25 O 0.01046 0.00436 -0.02401 26 O -0.05703 0.01617 0.02128 27 O -0.01403 -0.03888 -0.03020 28 O -0.00094 -0.01231 -0.32728 29 O -0.00252 -0.01141 0.46590 30 O -0.44796 -0.00206 -0.66322 31 O 0.44795 -0.00213 -0.66413 32 O 0.00947 0.01928 0.00574 33 O 0.00398 0.02066 0.51084 34 O 0.00277 -0.01068 -0.04590 35 O -0.00122 -0.00862 -0.03440 36 O 0.00081 0.00973 0.02260 37 O 0.03046 -0.01829 -0.01424 38 O 0.02206 0.00639 0.00368 39 O 0.00418 0.02056 -0.00004 40 O -0.04303 -0.02374 -0.02944 41 O 0.03322 0.00275 -0.00806 42 O -0.03168 -0.00304 0.01353 43 O -0.00027 0.00250 1.43564 44 O -0.00110 0.00407 1.42007 45 O -0.00106 -0.00069 1.41942 46 Ru -0.00053 -0.00051 1.63464 47 Ru 0.00304 0.00788 -2.39053 48 Ru 0.00023 -0.00736 -0.16234 49 Ru 0.00404 0.02612 -0.20766 50 Ru 0.02204 -0.00056 0.02147 51 Ru 0.01072 -0.02789 -0.01439 52 Ru -0.00614 -0.00283 0.02299 53 Ru -0.00057 0.01290 0.00868 54 Ru -0.00047 0.00283 1.63350 55 Ru 0.00338 0.00102 -2.35031 56 Ru 0.00052 -0.12705 0.04480 57 Ru 0.00657 0.00832 -0.22623 58 Ru 0.00610 -0.00398 0.00908 59 Ru 0.01899 0.00038 -0.03770 60 Ru 0.00534 0.00383 0.01016 61 Ru -0.00031 -0.00292 1.63300 62 Ru 0.00295 -0.00939 -2.39158 63 Ru 0.00219 0.09437 0.02538 64 Ru 0.00364 -0.01092 -0.21169 65 Ru 0.01180 0.00953 0.00274 66 Ru 0.01008 0.01077 -0.01015 67 Ru 0.00605 -0.02072 -0.00759 68 O -0.01539 -0.01682 0.03680 69 O -0.02863 -0.00085 0.00910 70 Ti 0.03464 0.00902 -0.01068 71 Ti 0.01968 -0.01989 -0.04017 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O TiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206428 -0.006318 20.151528 ( 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 0.041408 -0.014607 23.433696 ( 0.0000, 0.0000, 0.0000) 9 O 3.227126 -0.009526 22.810958 ( 0.0000, 0.0000, 0.0000) 10 O 1.263442 1.546180 21.445426 ( 0.0000, 0.0000, 0.0000) 11 O 5.169685 1.553794 21.462677 ( 0.0000, 0.0000, 0.0000) 12 O 0.043583 -0.007381 25.961548 ( 0.0000, 0.0000, 0.0000) 13 O 4.519649 1.599372 24.732289 ( 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 3.205264 3.081235 20.164999 ( 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 0.059453 3.186499 23.441129 ( 0.0000, 0.0000, 0.0000) 23 O 3.219671 3.127049 22.681124 ( 0.0000, 0.0000, 0.0000) 24 O 1.267518 4.652797 21.393054 ( 0.0000, 0.0000, 0.0000) 25 O 5.161481 4.654585 21.410667 ( 0.0000, 0.0000, 0.0000) 26 O 0.091156 3.130404 25.833005 ( 0.0000, 0.0000, 0.0000) 27 O 3.338935 4.656819 25.216811 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205176 6.227866 20.163408 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.061793 6.125498 23.441899 ( 0.0000, 0.0000, 0.0000) 37 O 3.217634 6.185347 22.679099 ( 0.0000, 0.0000, 0.0000) 38 O 1.260920 7.759932 21.438650 ( 0.0000, 0.0000, 0.0000) 39 O 5.166511 7.755039 21.451097 ( 0.0000, 0.0000, 0.0000) 40 O 0.086727 6.180932 25.835099 ( 0.0000, 0.0000, 0.0000) 41 O 4.514137 7.708272 24.736167 ( 0.0000, 0.0000, 0.0000) 42 O 2.009513 7.714737 24.750606 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.015495 -0.009130 21.463987 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.214976 1.497800 21.408784 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.261553 -0.006286 24.830973 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071148 1.497559 24.783287 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.019546 3.105683 21.456285 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.212867 4.655449 21.344736 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.099032 4.655651 24.802882 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.019031 6.203642 21.454201 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.212887 7.810949 21.405888 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.067046 7.811899 24.785916 ( 0.0000, 0.0000, 0.0000) 68 O 3.277435 -0.002166 26.546867 ( 0.0000, 0.0000, 0.0000) 69 O 2.013845 1.604860 24.750534 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.264880 6.360717 24.480878 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.275694 2.952449 24.481181 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:43:32 -2.74 +inf -521.322927 3 1 iter: 2 08:44:29 -2.27 -2.53 -534.116466 3 1 iter: 3 08:45:27 -2.44 -1.56 -521.280194 4 1 iter: 4 08:46:24 -3.30 -2.85 -521.260897 3 1 iter: 5 08:47:22 -3.69 -2.89 -521.231312 3 1 iter: 6 08:48:19 -4.14 -3.34 -521.225085 3 1 iter: 7 08:49:16 -4.52 -3.50 -521.222094 2 1 iter: 8 08:50:13 -5.00 -3.74 -521.222921 2 1 iter: 9 08:51:10 -5.08 -3.69 -521.220243 2 1 iter: 10 08:52:08 -5.63 -3.64 -521.221560 2 1 iter: 11 08:53:05 -5.83 -3.97 -521.221361 2 1 iter: 12 08:54:02 -5.85 -4.02 -521.221493 2 1 iter: 13 08:54:59 -6.20 -4.25 -521.221132 2 1 iter: 14 08:55:57 -6.53 -4.25 -521.221572 2 1 iter: 15 08:56:54 -6.83 -4.21 -521.220955 2 1 iter: 16 08:57:51 -7.18 -4.45 -521.221103 2 1 iter: 17 08:58:49 -7.27 -4.52 -521.221297 2 1 iter: 18 08:59:46 -7.24 -4.42 -521.221136 2 1 iter: 19 09:00:43 -7.50 -4.64 -521.220985 2 1 Converged after 19 iterations. Dipole moment: (-89.053923, -44.348719, -0.137712) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +426.436176 Potential: -582.910104 External: +0.000000 XC: -386.969471 Entropy (-ST): -1.687999 Local: +23.066413 -------------------------- Free energy: -522.064985 Extrapolated: -521.220985 Dipole-layer corrected work functions: 5.682007, 6.099814 eV Fermi level: -5.89091 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98658 0.48164 0 331 -5.92967 0.39714 0 332 -5.91461 0.37265 0 333 -5.81940 0.21898 1 330 -5.98556 0.48028 1 331 -5.90512 0.35697 1 332 -5.87374 0.30479 1 333 -5.83137 0.23693 No gap Forces in eV/Ang: 0 O -0.00014 -0.00621 -0.33444 1 O -0.00262 0.00171 0.54165 2 O -0.44841 0.00216 -0.66256 3 O 0.44818 0.00217 -0.66370 4 O 0.00163 0.01061 -0.01733 5 O 0.01140 -0.01767 0.74377 6 O 0.00444 0.00066 -0.04851 7 O -0.00132 0.00053 -0.03462 8 O 0.01958 0.02867 0.02395 9 O 0.01470 -0.01141 0.01986 10 O -0.03980 0.01555 -0.01506 11 O 0.02203 -0.03249 -0.00694 12 O 0.01987 0.02095 0.02781 13 O 0.02479 -0.01697 -0.03799 14 O -0.00083 0.00266 -0.32915 15 O -0.00266 0.01228 0.46791 16 O -0.45163 -0.00001 -0.66334 17 O 0.45150 -0.00006 -0.66416 18 O 0.01250 -0.02489 -0.01615 19 O 0.01472 -0.09222 0.52897 20 O -0.03932 -0.00680 -0.00048 21 O 0.04016 -0.00688 0.01105 22 O -0.00826 0.01775 0.02244 23 O 0.01546 0.01922 -0.08090 24 O -0.00589 0.01522 -0.00543 25 O 0.00423 -0.00950 -0.04751 26 O -0.04696 -0.00382 0.01084 27 O -0.00119 -0.02863 -0.09093 28 O -0.00078 -0.01277 -0.32665 29 O -0.00292 -0.01158 0.46776 30 O -0.44844 -0.00208 -0.66278 31 O 0.44812 -0.00213 -0.66388 32 O 0.00415 0.01906 -0.01720 33 O 0.01424 0.01724 0.50771 34 O 0.00293 -0.01144 -0.04711 35 O -0.00060 -0.01011 -0.03169 36 O 0.00013 -0.00350 0.00114 37 O 0.02154 -0.01877 -0.03180 38 O -0.00183 0.00300 0.02167 39 O 0.01695 0.03400 0.01300 40 O -0.02043 -0.00548 -0.01327 41 O 0.00583 0.01031 -0.03199 42 O 0.02877 0.01656 -0.00605 43 O -0.00017 0.00272 1.43434 44 O -0.00102 0.00427 1.41858 45 O -0.00111 -0.00116 1.41846 46 Ru -0.00022 -0.00017 1.63625 47 Ru 0.00356 0.00759 -2.38976 48 Ru 0.00107 -0.00959 -0.17528 49 Ru -0.00003 0.02712 -0.20668 50 Ru 0.02176 0.00689 0.01942 51 Ru 0.02090 -0.01195 0.01009 52 Ru -0.03612 0.01983 0.01831 53 Ru -0.00123 0.01339 -0.00886 54 Ru -0.00024 0.00269 1.63509 55 Ru 0.00414 0.00039 -2.34861 56 Ru 0.00117 -0.12548 0.04970 57 Ru 0.00247 0.00722 -0.22567 58 Ru 0.00165 0.01379 0.01552 59 Ru 0.01083 -0.01035 -0.01525 60 Ru 0.01587 0.00982 -0.02186 61 Ru -0.00007 -0.00312 1.63433 62 Ru 0.00343 -0.00861 -2.39030 63 Ru 0.00321 0.09495 0.03241 64 Ru -0.00012 -0.00796 -0.21163 65 Ru 0.00059 0.01187 0.02600 66 Ru 0.01828 -0.00062 0.00149 67 Ru -0.00558 -0.02831 -0.01768 68 O 0.00542 -0.01155 0.03211 69 O 0.01804 -0.05488 -0.01289 70 Ti 0.02861 -0.03663 0.03370 71 Ti 0.01153 0.04251 0.04242 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O TiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206023 -0.006650 20.150756 ( 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 0.041960 -0.013771 23.434587 ( 0.0000, 0.0000, 0.0000) 9 O 3.226646 -0.009542 22.811656 ( 0.0000, 0.0000, 0.0000) 10 O 1.262415 1.546397 21.445020 ( 0.0000, 0.0000, 0.0000) 11 O 5.169552 1.552732 21.462148 ( 0.0000, 0.0000, 0.0000) 12 O 0.043331 -0.006801 25.961900 ( 0.0000, 0.0000, 0.0000) 13 O 4.520098 1.599889 24.730381 ( 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 3.205310 3.080646 20.164345 ( 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 0.059377 3.187180 23.441767 ( 0.0000, 0.0000, 0.0000) 23 O 3.219806 3.126880 22.678772 ( 0.0000, 0.0000, 0.0000) 24 O 1.267069 4.653149 21.392223 ( 0.0000, 0.0000, 0.0000) 25 O 5.161065 4.654659 21.409002 ( 0.0000, 0.0000, 0.0000) 26 O 0.091208 3.131149 25.833576 ( 0.0000, 0.0000, 0.0000) 27 O 3.341382 4.655540 25.213628 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205083 6.229000 20.163119 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.061869 6.125781 23.442212 ( 0.0000, 0.0000, 0.0000) 37 O 3.218070 6.184799 22.678037 ( 0.0000, 0.0000, 0.0000) 38 O 1.260434 7.760142 21.439053 ( 0.0000, 0.0000, 0.0000) 39 O 5.166265 7.755918 21.451497 ( 0.0000, 0.0000, 0.0000) 40 O 0.086747 6.180622 25.834506 ( 0.0000, 0.0000, 0.0000) 41 O 4.514176 7.708069 24.735489 ( 0.0000, 0.0000, 0.0000) 42 O 2.008995 7.714638 24.750595 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.015468 -0.008998 21.464688 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.214633 1.496824 21.407952 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260671 -0.006387 24.831424 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071115 1.498373 24.783529 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.019003 3.105812 21.456315 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.212765 4.655462 21.343094 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.101851 4.655871 24.803083 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.018634 6.203966 21.454274 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.212594 7.811301 21.405608 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.066833 7.811766 24.785697 ( 0.0000, 0.0000, 0.0000) 68 O 3.275611 -0.002556 26.547680 ( 0.0000, 0.0000, 0.0000) 69 O 2.013390 1.604340 24.749766 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.265162 6.360286 24.480123 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.275893 2.951973 24.479123 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:02:51 -3.69 +inf -521.236547 3 1 iter: 2 09:03:48 -3.71 -3.23 -521.482917 3 1 iter: 3 09:04:46 -3.93 -2.35 -521.240339 3 1 iter: 4 09:05:43 -4.44 -2.97 -521.222665 3 1 iter: 5 09:06:40 -5.03 -3.30 -521.221936 2 1 iter: 6 09:07:38 -5.59 -3.99 -521.222147 2 1 iter: 7 09:08:35 -5.79 -4.22 -521.222901 2 1 iter: 8 09:09:32 -6.44 -4.13 -521.222780 2 1 iter: 9 09:10:29 -6.46 -4.17 -521.221943 2 1 iter: 10 09:11:27 -6.57 -4.33 -521.222403 2 1 iter: 11 09:12:24 -6.79 -4.61 -521.222112 2 1 iter: 12 09:13:21 -6.95 -4.65 -521.222146 2 1 iter: 13 09:14:19 -7.41 -4.40 -521.222364 2 1 Converged after 13 iterations. Dipole moment: (-89.118147, -44.410096, -0.138017) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +426.553554 Potential: -583.010851 External: +0.000000 XC: -386.986478 Entropy (-ST): -1.686841 Local: +23.064832 -------------------------- Free energy: -522.065784 Extrapolated: -521.222364 Dipole-layer corrected work functions: 5.682121, 6.100852 eV Fermi level: -5.89149 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98716 0.48164 0 331 -5.93040 0.39739 0 332 -5.91508 0.37247 0 333 -5.81985 0.21879 1 330 -5.98617 0.48032 1 331 -5.90572 0.35701 1 332 -5.87414 0.30450 1 333 -5.83190 0.23687 No gap Forces in eV/Ang: 0 O -0.00017 -0.00615 -0.33482 1 O -0.00241 0.00199 0.54116 2 O -0.44772 0.00213 -0.66327 3 O 0.44761 0.00210 -0.66442 4 O 0.00551 0.00581 -0.01558 5 O 0.01127 -0.02030 0.74303 6 O 0.00584 0.00012 -0.04985 7 O -0.00246 0.00014 -0.03684 8 O 0.02094 0.01343 0.01656 9 O 0.01330 -0.01216 0.01150 10 O -0.01094 0.01396 -0.00285 11 O 0.01856 -0.02170 -0.00039 12 O 0.02307 0.01563 0.01818 13 O 0.01097 -0.02164 -0.02027 14 O -0.00082 0.00284 -0.32898 15 O -0.00263 0.01226 0.46713 16 O -0.45103 0.00002 -0.66407 17 O 0.45088 -0.00002 -0.66492 18 O 0.01395 -0.02232 -0.01611 19 O 0.01284 -0.09362 0.52488 20 O -0.03909 -0.00630 -0.00002 21 O 0.04044 -0.00649 0.01143 22 O 0.00318 0.00923 0.01238 23 O 0.01488 0.00785 -0.06660 24 O -0.00244 0.01061 0.00165 25 O 0.00772 -0.00289 -0.02942 26 O -0.04590 -0.00505 0.01214 27 O -0.01008 -0.01944 -0.06868 28 O -0.00074 -0.01284 -0.32710 29 O -0.00280 -0.01146 0.46765 30 O -0.44772 -0.00210 -0.66346 31 O 0.44751 -0.00209 -0.66456 32 O 0.00683 0.01342 -0.01343 33 O 0.01228 0.02185 0.51019 34 O 0.00481 -0.01118 -0.04874 35 O -0.00225 -0.01008 -0.03447 36 O 0.00978 0.00422 -0.00407 37 O 0.02635 -0.00887 -0.02000 38 O 0.01170 0.00621 0.02092 39 O 0.01697 0.02629 0.00783 40 O -0.02327 -0.00174 -0.00376 41 O -0.00578 0.01238 -0.02141 42 O 0.03501 -0.00319 -0.00151 43 O -0.00028 0.00259 1.43592 44 O -0.00105 0.00426 1.41951 45 O -0.00112 -0.00105 1.41958 46 Ru -0.00029 -0.00008 1.63472 47 Ru 0.00344 0.00816 -2.39081 48 Ru 0.00166 -0.01144 -0.18574 49 Ru 0.00005 0.02681 -0.20614 50 Ru 0.01530 0.00126 0.01364 51 Ru 0.01167 0.00070 0.02361 52 Ru -0.00975 0.01579 0.02822 53 Ru 0.00474 0.00613 0.00692 54 Ru -0.00031 0.00265 1.63336 55 Ru 0.00416 0.00010 -2.34938 56 Ru 0.00245 -0.12635 0.03910 57 Ru 0.00205 0.00636 -0.22560 58 Ru -0.00025 0.01765 0.01775 59 Ru 0.00559 -0.00800 -0.00392 60 Ru 0.01828 0.00744 -0.01272 61 Ru -0.00014 -0.00314 1.63283 62 Ru 0.00330 -0.00903 -2.39139 63 Ru 0.00419 0.09729 0.02450 64 Ru -0.00021 -0.00712 -0.20880 65 Ru -0.00836 0.00658 0.02096 66 Ru 0.01516 -0.00606 0.00595 67 Ru 0.00037 -0.01074 -0.00081 68 O 0.00480 -0.01080 0.01650 69 O 0.02033 -0.02457 0.00053 70 Ti 0.01296 -0.01526 0.02969 71 Ti -0.00490 0.01929 0.04071 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O TiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206219 -0.007669 20.148299 ( 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 0.045756 -0.012832 23.437015 ( 0.0000, 0.0000, 0.0000) 9 O 3.226232 -0.009429 22.814142 ( 0.0000, 0.0000, 0.0000) 10 O 1.262946 1.547021 21.445609 ( 0.0000, 0.0000, 0.0000) 11 O 5.171304 1.549689 21.462034 ( 0.0000, 0.0000, 0.0000) 12 O 0.047150 -0.005582 25.962159 ( 0.0000, 0.0000, 0.0000) 13 O 4.521141 1.600580 24.727711 ( 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 3.206835 3.079353 20.162958 ( 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 0.058810 3.187850 23.443919 ( 0.0000, 0.0000, 0.0000) 23 O 3.221866 3.125562 22.673012 ( 0.0000, 0.0000, 0.0000) 24 O 1.267808 4.653227 21.391061 ( 0.0000, 0.0000, 0.0000) 25 O 5.162251 4.654976 21.406059 ( 0.0000, 0.0000, 0.0000) 26 O 0.086297 3.132706 25.836290 ( 0.0000, 0.0000, 0.0000) 27 O 3.344262 4.652279 25.206736 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.206093 6.231824 20.162839 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.062596 6.127072 23.442989 ( 0.0000, 0.0000, 0.0000) 37 O 3.221429 6.184394 22.675882 ( 0.0000, 0.0000, 0.0000) 38 O 1.262061 7.760833 21.439833 ( 0.0000, 0.0000, 0.0000) 39 O 5.167503 7.757697 21.451043 ( 0.0000, 0.0000, 0.0000) 40 O 0.082352 6.179057 25.833499 ( 0.0000, 0.0000, 0.0000) 41 O 4.515143 7.708802 24.735484 ( 0.0000, 0.0000, 0.0000) 42 O 2.009432 7.712081 24.752192 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.017635 -0.009267 21.466618 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.215843 1.494267 21.406345 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260143 -0.006609 24.834832 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071279 1.500451 24.785107 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.019732 3.105606 21.457169 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214532 4.655660 21.339806 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.102763 4.655760 24.804409 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.019742 6.204583 21.454180 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.213907 7.812534 21.405204 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.067531 7.810780 24.785754 ( 0.0000, 0.0000, 0.0000) 68 O 3.274331 -0.004265 26.551512 ( 0.0000, 0.0000, 0.0000) 69 O 2.012986 1.605022 24.750505 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.268191 6.359531 24.478843 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.276707 2.950883 24.474523 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:16:26 -2.96 +inf -521.234663 3 1 iter: 2 09:17:24 -2.92 -2.88 -523.739752 3 1 iter: 3 09:18:21 -3.06 -1.93 -521.255596 3 1 iter: 4 09:19:19 -3.95 -2.82 -521.229475 3 1 iter: 5 09:20:16 -4.68 -3.27 -521.228932 3 1 iter: 6 09:21:14 -4.93 -3.52 -521.223185 3 1 iter: 7 09:22:11 -5.43 -3.77 -521.223635 2 1 iter: 8 09:23:08 -5.53 -3.77 -521.225048 2 1 iter: 9 09:24:05 -5.53 -3.67 -521.224024 2 1 iter: 10 09:25:02 -5.80 -3.97 -521.223836 2 1 iter: 11 09:26:00 -5.98 -3.99 -521.224262 2 1 iter: 12 09:26:57 -6.04 -4.05 -521.222658 2 1 iter: 13 09:27:54 -6.47 -4.24 -521.222863 2 1 iter: 14 09:28:51 -6.84 -4.12 -521.223411 2 1 iter: 15 09:29:49 -7.09 -4.34 -521.223165 2 1 iter: 16 09:30:46 -7.09 -4.46 -521.223069 2 1 iter: 17 09:31:43 -7.29 -4.42 -521.223395 2 1 iter: 18 09:32:41 -7.50 -4.57 -521.223386 2 1 Converged after 18 iterations. Dipole moment: (-89.408998, -44.346163, -0.137478) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +426.574217 Potential: -583.029525 External: +0.000000 XC: -386.991448 Entropy (-ST): -1.686770 Local: +23.066755 -------------------------- Free energy: -522.066772 Extrapolated: -521.223386 Dipole-layer corrected work functions: 5.681595, 6.098691 eV Fermi level: -5.89014 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98599 0.48188 0 331 -5.92794 0.39559 0 332 -5.91371 0.37243 0 333 -5.81848 0.21876 1 330 -5.98493 0.48046 1 331 -5.90455 0.35729 1 332 -5.87272 0.30436 1 333 -5.83122 0.23788 No gap Forces in eV/Ang: 0 O -0.00018 -0.00552 -0.33468 1 O -0.00254 0.00256 0.54003 2 O -0.44737 0.00207 -0.66265 3 O 0.44729 0.00198 -0.66391 4 O 0.01174 0.00636 -0.00501 5 O 0.01841 -0.02209 0.75283 6 O 0.00750 -0.00099 -0.05298 7 O -0.00403 0.00029 -0.03764 8 O 0.01423 -0.00605 0.00203 9 O 0.01534 -0.02352 0.00210 10 O 0.00048 0.00623 -0.00614 11 O 0.01706 0.01973 0.00566 12 O -0.00124 0.00109 0.00537 13 O -0.01872 -0.05926 0.00811 14 O -0.00064 0.00205 -0.32844 15 O -0.00330 0.01248 0.46520 16 O -0.45084 0.00009 -0.66342 17 O 0.45039 0.00007 -0.66443 18 O 0.00710 -0.02282 -0.00559 19 O 0.01604 -0.09870 0.52996 20 O -0.03999 -0.00446 0.00053 21 O 0.04211 -0.00525 0.01551 22 O 0.01638 0.00156 -0.02375 23 O -0.00424 0.00161 -0.02035 24 O 0.00494 0.01093 0.01055 25 O 0.00718 -0.00488 0.01022 26 O -0.00445 -0.02760 -0.01347 27 O -0.04296 0.02713 0.00191 28 O -0.00067 -0.01305 -0.32672 29 O -0.00314 -0.01142 0.46648 30 O -0.44736 -0.00217 -0.66285 31 O 0.44720 -0.00207 -0.66405 32 O -0.00108 -0.00859 -0.01587 33 O 0.01702 0.02707 0.50888 34 O 0.00753 -0.01156 -0.05388 35 O -0.00519 -0.01144 -0.03773 36 O 0.00565 -0.01183 -0.02651 37 O 0.00952 0.00751 0.00470 38 O 0.01191 -0.00075 0.02169 39 O 0.02180 0.00739 0.01469 40 O 0.00340 0.01769 0.02347 41 O -0.02137 0.01902 -0.01570 42 O 0.06310 -0.00078 -0.00943 43 O -0.00032 0.00210 1.43663 44 O -0.00099 0.00440 1.41902 45 O -0.00114 -0.00077 1.41947 46 Ru -0.00029 0.00006 1.63587 47 Ru 0.00358 0.00927 -2.38950 48 Ru 0.00162 -0.01537 -0.21513 49 Ru -0.00028 0.02685 -0.19963 50 Ru 0.01027 0.00623 0.00151 51 Ru 0.01011 0.01335 0.03400 52 Ru -0.00594 0.01502 0.00307 53 Ru 0.00889 -0.01690 0.00922 54 Ru -0.00028 0.00252 1.63437 55 Ru 0.00488 -0.00079 -2.34677 56 Ru 0.00329 -0.13007 0.02647 57 Ru 0.00088 0.00542 -0.22287 58 Ru -0.00399 0.02365 0.00626 59 Ru -0.00857 -0.01014 0.01608 60 Ru 0.01233 0.00183 -0.02808 61 Ru -0.00011 -0.00313 1.63384 62 Ru 0.00339 -0.00959 -2.39024 63 Ru 0.00393 0.10456 0.01952 64 Ru -0.00029 -0.00567 -0.20394 65 Ru -0.00703 0.00580 0.02375 66 Ru 0.01752 -0.00669 0.02262 67 Ru 0.00374 0.02326 0.01340 68 O 0.01723 0.00171 -0.00871 69 O 0.04342 -0.01781 0.00475 70 Ti -0.00380 0.01526 0.00653 71 Ti -0.01742 -0.01561 0.03491 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O O OTi Ru O O O TiO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206560 -0.007290 20.148831 ( 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 0.045925 -0.013066 23.436705 ( 0.0000, 0.0000, 0.0000) 9 O 3.227035 -0.009754 22.813669 ( 0.0000, 0.0000, 0.0000) 10 O 1.263233 1.547107 21.445615 ( 0.0000, 0.0000, 0.0000) 11 O 5.171692 1.550281 21.462395 ( 0.0000, 0.0000, 0.0000) 12 O 0.047533 -0.005801 25.962780 ( 0.0000, 0.0000, 0.0000) 13 O 4.521025 1.599768 24.728302 ( 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 3.206949 3.079341 20.163266 ( 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 0.059022 3.187582 23.443627 ( 0.0000, 0.0000, 0.0000) 23 O 3.221937 3.126001 22.674458 ( 0.0000, 0.0000, 0.0000) 24 O 1.268057 4.653310 21.391590 ( 0.0000, 0.0000, 0.0000) 25 O 5.162589 4.654813 21.406797 ( 0.0000, 0.0000, 0.0000) 26 O 0.085955 3.131814 25.836086 ( 0.0000, 0.0000, 0.0000) 27 O 3.340602 4.653191 25.208988 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.206141 6.231130 20.162833 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.062599 6.126820 23.442573 ( 0.0000, 0.0000, 0.0000) 37 O 3.221461 6.184411 22.676738 ( 0.0000, 0.0000, 0.0000) 38 O 1.262390 7.760645 21.440137 ( 0.0000, 0.0000, 0.0000) 39 O 5.168012 7.757543 21.451308 ( 0.0000, 0.0000, 0.0000) 40 O 0.082407 6.179393 25.833620 ( 0.0000, 0.0000, 0.0000) 41 O 4.515169 7.709083 24.735145 ( 0.0000, 0.0000, 0.0000) 42 O 2.010633 7.712657 24.751779 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.017965 -0.009153 21.466398 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.216343 1.494968 21.407389 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.260663 -0.006244 24.834739 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.071503 1.499664 24.785158 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.020058 3.105856 21.457278 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214628 4.655463 21.340968 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.100952 4.655527 24.803725 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.019957 6.204572 21.454593 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.214431 7.812159 21.405711 ( 0.0000, 0.0000, 0.0000) 67 Ru 0.067811 7.811022 24.785886 ( 0.0000, 0.0000, 0.0000) 68 O 3.275857 -0.004170 26.551284 ( 0.0000, 0.0000, 0.0000) 69 O 2.013991 1.604397 24.750566 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.268146 6.359673 24.479726 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.276554 2.951551 24.476755 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:34:48 -3.63 +inf -521.519138 3 1 iter: 2 09:35:45 -1.92 -2.32 -552.964424 3 1 iter: 3 09:36:43 -2.20 -1.38 -521.610264 4 1 iter: 4 09:37:40 -2.89 -2.36 -521.293698 3 1 iter: 5 09:38:37 -3.37 -2.79 -521.252492 3 1 iter: 6 09:39:34 -3.73 -2.92 -521.230627 3 1 iter: 7 09:40:32 -4.11 -3.54 -521.223412 3 1 iter: 8 09:41:29 -4.79 -3.82 -521.228795 3 1 iter: 9 09:42:26 -4.97 -3.50 -521.224896 2 1 iter: 10 09:43:23 -5.31 -4.01 -521.224623 2 1 iter: 11 09:44:20 -5.59 -4.09 -521.224106 2 1 iter: 12 09:45:18 -5.83 -4.17 -521.223703 2 1 iter: 13 09:46:15 -6.12 -4.31 -521.223413 2 1 iter: 14 09:47:12 -6.45 -4.46 -521.224624 2 1 iter: 15 09:48:09 -6.46 -4.06 -521.223341 2 1 iter: 16 09:49:07 -6.76 -4.54 -521.223437 2 1 iter: 17 09:50:04 -7.02 -4.61 -521.223458 2 1 iter: 18 09:51:01 -7.25 -4.78 -521.223548 2 1 iter: 19 09:51:59 -7.49 -4.88 -521.223541 2 1 Converged after 19 iterations. Dipole moment: (-89.424554, -44.349113, -0.137176) |e|*Ang Energy contributions relative to reference atoms: (reference = -2856087.955199) Kinetic: +426.397972 Potential: -582.884192 External: +0.000000 XC: -386.962126 Entropy (-ST): -1.687486 Local: +23.068548 -------------------------- Free energy: -522.067284 Extrapolated: -521.223541 Dipole-layer corrected work functions: 5.682050, 6.098230 eV Fermi level: -5.89014 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 330 -5.98551 0.48124 0 331 -5.92838 0.39630 0 332 -5.91401 0.37293 0 333 -5.81846 0.21873 1 330 -5.98455 0.47996 1 331 -5.90419 0.35671 1 332 -5.87260 0.30417 1 333 -5.83139 0.23813 No gap Forces in eV/Ang: 0 O -0.00011 -0.00553 -0.33497 1 O -0.00261 0.00227 0.53972 2 O -0.44839 0.00209 -0.66251 3 O 0.44825 0.00203 -0.66380 4 O 0.01232 0.00298 -0.00405 5 O 0.01791 -0.02144 0.74773 6 O 0.00740 -0.00073 -0.05362 7 O -0.00356 0.00015 -0.03820 8 O 0.02340 -0.00418 0.00060 9 O 0.01345 -0.01568 0.00349 10 O -0.00141 0.01000 -0.00291 11 O 0.02142 0.00715 0.00763 12 O 0.00862 0.00654 0.00925 13 O -0.00601 -0.03123 -0.00051 14 O -0.00059 0.00235 -0.32907 15 O -0.00322 0.01268 0.46520 16 O -0.45179 0.00018 -0.66320 17 O 0.45135 0.00016 -0.66425 18 O 0.01046 -0.01687 -0.00417 19 O 0.01641 -0.09593 0.52868 20 O -0.03953 -0.00535 -0.00045 21 O 0.04177 -0.00605 0.01393 22 O 0.01034 -0.00016 -0.00839 23 O 0.00394 -0.00044 -0.00721 24 O 0.00314 0.01017 0.00579 25 O -0.00068 -0.00091 -0.00204 26 O -0.01891 -0.01729 -0.01920 27 O -0.02709 0.01121 -0.02513 28 O -0.00055 -0.01296 -0.32773 29 O -0.00301 -0.01167 0.46647 30 O -0.44839 -0.00225 -0.66266 31 O 0.44816 -0.00220 -0.66389 32 O 0.00333 -0.00098 -0.00739 33 O 0.01677 0.02531 0.51102 34 O 0.00662 -0.01141 -0.05334 35 O -0.00383 -0.01086 -0.03701 36 O 0.00486 -0.00255 -0.00863 37 O 0.01729 0.00344 0.00014 38 O 0.01182 0.00547 0.02079 39 O 0.01839 0.01289 0.01189 40 O -0.00803 0.00403 0.00567 41 O -0.00537 0.01653 -0.01227 42 O 0.03072 0.00024 -0.00022 43 O -0.00031 0.00203 1.43442 44 O -0.00103 0.00460 1.41724 45 O -0.00115 -0.00083 1.41736 46 Ru -0.00027 -0.00024 1.63672 47 Ru 0.00366 0.00912 -2.39282 48 Ru 0.00202 -0.01457 -0.20149 49 Ru -0.00129 0.02625 -0.20261 50 Ru 0.00563 0.00681 0.00287 51 Ru 0.00785 0.00910 0.02343 52 Ru -0.00397 0.00287 -0.00511 53 Ru 0.00692 -0.00867 -0.00130 54 Ru -0.00027 0.00281 1.63528 55 Ru 0.00485 -0.00022 -2.35057 56 Ru 0.00440 -0.13002 0.03265 57 Ru -0.00004 0.00552 -0.22410 58 Ru -0.00006 0.01605 -0.00254 59 Ru -0.00015 -0.00706 0.00358 60 Ru -0.00993 0.00607 -0.00624 61 Ru -0.00008 -0.00313 1.63479 62 Ru 0.00348 -0.00987 -2.39395 63 Ru 0.00462 0.10439 0.02094 64 Ru -0.00151 -0.00576 -0.20682 65 Ru -0.00639 0.00437 0.00801 66 Ru 0.01379 -0.00883 0.00483 67 Ru 0.00750 0.00866 0.00161 68 O 0.02117 -0.00187 0.01260 69 O 0.01696 -0.01173 0.00729 70 Ti 0.01063 0.01028 -0.00143 71 Ti 0.00415 -0.01103 0.00649 Writing to Ti-BD248-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.735 5.733 0.0% | Symmetrize density: 0.002 0.002 0.0% | Forces: 638.872 638.872 0.9% | Hamiltonian: 27.756 0.009 0.0% | Atomic: 3.571 0.047 0.0% | XC Correction: 3.524 3.524 0.0% | Calculate atomic Hamiltonians: 0.485 0.485 0.0% | Communicate: 11.763 11.763 0.0% | Hartree integrate/restrict: 0.236 0.236 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.992 2.733 0.0% | Communicate bwd 0: 0.755 0.755 0.0% | Communicate bwd 1: 0.830 0.830 0.0% | Communicate fwd 0: 0.703 0.703 0.0% | Communicate fwd 1: 0.903 0.903 0.0% | fft: 0.500 0.500 0.0% | fft2: 0.567 0.567 0.0% | XC 3D grid: 4.674 4.674 0.0% | vbar: 0.026 0.026 0.0% | LCAO initialization: 46.300 4.413 0.0% | LCAO eigensolver: 21.927 0.027 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.883 7.883 0.0% | Orbital Layouts: 13.948 13.948 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.068 0.068 0.0% | LCAO to grid: 16.830 16.830 0.0% | Set positions (LCAO WFS): 3.129 2.522 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.329 0.329 0.0% | mktci: 0.274 0.274 0.0% | Redistribute: 0.067 0.067 0.0% | SCF-cycle: 64590.738 2.729 0.0% | Davidson: 63524.969 10643.260 15.7% |-----| Apply hamiltonian: 1560.340 1560.340 2.3% || Subspace diag: 9843.327 0.736 0.0% | calc_h_matrix: 3563.761 2436.376 3.6% || Apply hamiltonian: 1127.385 1127.385 1.7% || diagonalize: 516.557 516.557 0.8% | rotate_psi: 5762.272 5762.272 8.5% |--| calc. matrices: 24992.544 17618.115 26.0% |---------| Apply hamiltonian: 7374.429 7374.429 10.9% |---| diagonalize: 5096.328 5096.328 7.5% |--| rotate_psi: 11389.171 11389.171 16.8% |------| Density: 133.583 0.039 0.0% | Atomic density matrices: 16.264 16.264 0.0% | Mix: 5.375 5.375 0.0% | Multipole moments: 0.922 0.922 0.0% | Pseudo density: 110.983 110.949 0.2% | Symmetrize density: 0.035 0.035 0.0% | Hamiltonian: 632.947 0.203 0.0% | Atomic: 81.660 1.082 0.0% | XC Correction: 80.578 80.578 0.1% | Calculate atomic Hamiltonians: 10.949 10.949 0.0% | Communicate: 269.664 269.664 0.4% | Hartree integrate/restrict: 5.300 5.300 0.0% | Poisson: 158.721 62.619 0.1% | Communicate bwd 0: 17.044 17.044 0.0% | Communicate bwd 1: 18.875 18.875 0.0% | Communicate fwd 0: 15.632 15.632 0.0% | Communicate fwd 1: 20.056 20.056 0.0% | fft: 11.476 11.476 0.0% | fft2: 13.019 13.019 0.0% | XC 3D grid: 105.864 105.864 0.2% | vbar: 0.587 0.587 0.0% | Orthonormalize: 296.510 0.048 0.0% | calc_s_matrix: 49.177 49.177 0.1% | inverse-cholesky: 124.794 124.794 0.2% | projections: 0.008 0.008 0.0% | rotate_psi_s: 122.483 122.483 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2470.596 2470.596 3.6% || ------------------------------------------------------------------- Total: 67780.065 100.0% Memory usage: 490.85 MiB Date: Thu Dec 9 09:52:12 2021