___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node436.cluster Date: Sat Dec 18 15:12:26 2021 Arch: x86_64 Pid: 32767 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: -2758106.658543 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.83 MiB Calculator: 223.33 MiB Density: 6.11 MiB Arrays: 1.56 MiB Localized functions: 3.97 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 215.93 MiB Arrays psit_nG: 142.03 MiB Eigensolver: 72.85 MiB Projections: 0.49 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1333 Number of bands in calculation: 404 Bands to converge: occupied states only Number of valence electrons: 666 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 404 bands from LCAO basis set O Ti 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 1.922362 4.743823 24.577912 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198253 6.211045 20.160553 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006646 6.260391 23.367526 ( 0.0000, 0.0000, 0.0000) 38 O 3.199833 6.230339 22.543829 ( 0.0000, 0.0000, 0.0000) 39 O 1.239474 7.777551 21.407420 ( 0.0000, 0.0000, 0.0000) 40 O 5.159835 7.777387 21.405137 ( 0.0000, 0.0000, 0.0000) 41 O 0.012473 6.201049 26.023822 ( 0.0000, 0.0000, 0.0000) 42 O 4.410259 7.725022 24.721586 ( 0.0000, 0.0000, 0.0000) 43 O 1.975577 7.724673 24.695721 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002434 -0.002878 21.438098 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201082 1.539623 21.464553 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189298 -0.013992 24.923703 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005755 1.543634 24.702965 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000640 3.094055 21.442804 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199074 4.636669 21.441536 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003587 4.745078 24.769240 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001305 6.215405 21.417359 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200494 7.803918 21.442317 ( 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) 72 Ti -0.004212 7.677728 24.757181 ( 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 15:14:25 +0.46 +inf -704.971078 3 1 iter: 2 15:15:24 +1.93 -1.01 -1955.292332 33 1 iter: 3 15:16:24 +0.17 -0.63 -579.758404 38 1 iter: 4 15:17:23 +1.06 -1.11 -613.591588 38 1 iter: 5 15:18:22 +1.05 -1.12 -619.105343 3 1 iter: 6 15:19:21 +0.63 -1.17 -606.036428 37 1 iter: 7 15:20:21 -0.22 -1.23 -547.419630 35 1 iter: 8 15:21:20 -0.85 -1.32 -562.886129 4 1 iter: 9 15:22:19 -0.88 -1.28 -539.851192 3 1 iter: 10 15:23:18 -0.77 -1.39 -537.590026 4 1 iter: 11 15:24:17 -0.72 -1.41 -533.568916 4 1 iter: 12 15:25:17 -0.97 -1.50 -545.998681 4 1 iter: 13 15:26:15 -1.31 -1.41 -533.789205 3 1 iter: 14 15:27:14 -1.45 -1.53 -542.424270 37 1 iter: 15 15:28:13 -1.70 -1.44 -532.378350 4 1 iter: 16 15:29:12 -1.96 -1.57 -532.869238 4 1 iter: 17 15:30:11 -1.99 -1.61 -530.969311 3 1 iter: 18 15:31:10 -1.78 -1.75 -531.716649 36 1 iter: 19 15:32:09 -2.21 -1.92 -531.469943 3 1 iter: 20 15:33:08 -2.33 -1.93 -531.569409 4 1 iter: 21 15:34:07 -2.51 -2.00 -530.511416 3 1 iter: 22 15:35:06 -2.85 -2.34 -530.414674 4 1 iter: 23 15:36:05 -2.93 -2.40 -530.485827 3 1 iter: 24 15:37:04 -3.24 -2.33 -530.468609 3 1 iter: 25 15:38:03 -3.41 -2.32 -530.446820 3 1 iter: 26 15:39:02 -3.32 -2.41 -530.333052 3 1 iter: 27 15:40:01 -3.15 -2.56 -530.363494 3 1 iter: 28 15:41:00 -3.38 -2.59 -530.288325 3 1 iter: 29 15:41:59 -3.90 -2.86 -530.305298 3 1 iter: 30 15:42:58 -4.11 -2.82 -530.283078 3 1 iter: 31 15:43:57 -3.97 -2.97 -530.297760 3 1 iter: 32 15:44:56 -4.16 -3.08 -530.285603 3 1 iter: 33 15:45:54 -4.66 -3.30 -530.284278 2 1 iter: 34 15:46:53 -5.04 -3.32 -530.286682 3 1 iter: 35 15:47:53 -5.21 -3.33 -530.283359 2 1 iter: 36 15:48:52 -4.98 -3.43 -530.285975 3 1 iter: 37 15:49:51 -5.11 -3.44 -530.282519 2 1 iter: 38 15:50:51 -5.43 -3.37 -530.285096 2 1 iter: 39 15:51:50 -5.64 -3.66 -530.282631 3 1 iter: 40 15:52:49 -5.77 -3.71 -530.283137 2 1 iter: 41 15:53:48 -6.08 -3.66 -530.282788 2 1 iter: 42 15:54:47 -6.25 -3.69 -530.283648 2 1 iter: 43 15:55:46 -6.23 -3.86 -530.283698 2 1 iter: 44 15:56:45 -6.39 -3.87 -530.283731 2 1 iter: 45 15:57:44 -6.16 -3.88 -530.286727 2 1 iter: 46 15:58:43 -6.49 -3.72 -530.284874 2 1 iter: 47 15:59:42 -6.56 -4.06 -530.284945 2 1 iter: 48 16:00:41 -6.74 -4.33 -530.284675 2 1 iter: 49 16:01:40 -7.20 -4.40 -530.284780 2 1 iter: 50 16:02:39 -7.24 -4.43 -530.284457 2 1 iter: 51 16:03:37 -7.38 -4.61 -530.284449 2 1 iter: 52 16:04:36 -7.64 -4.70 -530.284662 2 1 Converged after 52 iterations. Dipole moment: (-58.834480, -45.997110, -0.045976) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +430.280380 Potential: -589.231913 External: +0.000000 XC: -394.617054 Entropy (-ST): -1.737863 Local: +24.152856 -------------------------- Free energy: -531.153594 Extrapolated: -530.284662 Dipole-layer corrected work functions: 5.682556, 5.822044 eV Fermi level: -5.75230 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.83338 0.46151 0 332 -5.82026 0.44243 0 333 -5.70285 0.25256 0 334 -5.68194 0.22068 1 331 -5.83964 0.47030 1 332 -5.76794 0.35935 1 333 -5.73989 0.31268 1 334 -5.66713 0.19938 Gap: 0.028 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=333, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00022 -0.00163 -0.34153 1 O -0.00019 -0.01117 0.52194 2 O -0.45322 0.00255 -0.66193 3 O 0.45280 0.00257 -0.66215 4 O -0.00528 0.26445 0.25218 5 O 0.01006 0.00387 0.38547 6 O 0.00483 0.00951 -0.06327 7 O -0.00333 0.01074 -0.05770 8 O -0.00183 0.24643 -0.84108 9 O -0.01606 0.13195 0.41627 10 O -0.00782 0.01302 0.04122 11 O -0.00583 0.02319 0.03460 12 O 0.01061 0.05539 0.64704 13 O -0.53146 1.55148 0.70324 14 O 0.00068 0.00127 -0.30958 15 O -0.00168 0.01443 0.53142 16 O -0.45353 -0.00187 -0.66260 17 O 0.45294 -0.00181 -0.66301 18 O -0.01482 -0.20796 0.15564 19 O 0.00801 -0.04657 0.42194 20 O -0.01625 -0.00860 -0.06024 21 O 0.01744 -0.01055 -0.05466 22 O -0.00738 0.58718 0.29920 23 O -0.00872 0.06722 1.85517 24 O 0.07572 0.10494 0.08031 25 O -0.06838 0.08456 0.07500 26 O 0.01945 0.23515 -0.64508 27 O -1.54702 -0.78416 1.09724 28 O 1.57407 -0.74856 1.19745 29 O 0.00021 -0.01914 -0.35042 30 O 0.00002 0.00346 0.45587 31 O -0.45411 -0.00065 -0.66519 32 O 0.45406 -0.00072 -0.66535 33 O -0.00435 -0.03874 0.20902 34 O 0.01062 -0.07224 0.35074 35 O -0.03411 -0.00802 -0.05759 36 O 0.03435 -0.00755 -0.05463 37 O -0.02643 -0.61089 0.34050 38 O 0.01026 -0.19696 2.78492 39 O 0.13918 -0.08116 0.04426 40 O -0.14784 -0.08295 0.04215 41 O 0.00431 0.12204 -0.81158 42 O -0.14173 -0.49174 0.25258 43 O 0.12586 -0.44708 0.26772 44 O -0.00015 0.00121 1.42939 45 O -0.00010 -0.00077 1.43158 46 O -0.00035 0.00014 1.42472 47 Ru 0.00020 -0.00521 1.63744 48 Ru 0.00112 -0.01691 -2.42510 49 Ru 0.00024 0.02151 0.22034 50 Ru -0.00481 -0.01342 -0.28660 51 Ru -0.00755 0.26466 0.09022 52 Ru -0.00454 -0.74442 -0.78029 53 Ru 0.04232 -0.34317 -0.75852 54 Ru -0.00180 -1.33771 -0.46130 55 Ru 0.00037 0.00080 1.62966 56 Ru 0.00139 0.02673 -2.39162 57 Ru 0.00646 -0.02836 0.34482 58 Ru -0.00480 0.00003 -0.28797 59 Ru -0.00037 -0.07025 -0.05915 60 Ru 0.00322 0.21469 -1.96068 61 Ru 0.00234 -0.73679 -0.66424 62 Ru 0.00032 0.00493 1.64057 63 Ru 0.00049 -0.01057 -2.38805 64 Ru 0.00036 -0.01193 0.35014 65 Ru -0.00378 0.05461 -0.29517 66 Ru -0.00674 -0.10631 -0.37502 67 Ru -0.00556 0.49155 -1.39196 68 O 0.02415 -0.16150 0.52720 69 O 0.53749 1.54227 0.72993 70 Ti -0.00502 0.79337 -2.14889 71 Ti 0.02373 -0.66139 -2.97659 72 Ti 0.02396 1.10098 1.75277 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti 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 3.198746 0.001263 20.160151 ( 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 -0.003523 -0.007074 23.375402 ( 0.0000, 0.0000, 0.0000) 9 O 3.206234 -0.027836 22.720187 ( 0.0000, 0.0000, 0.0000) 10 O 1.250953 1.542190 21.423179 ( 0.0000, 0.0000, 0.0000) 11 O 5.148812 1.541470 21.421076 ( 0.0000, 0.0000, 0.0000) 12 O -0.002793 -0.034488 25.778837 ( 0.0000, 0.0000, 0.0000) 13 O 4.410603 1.506694 24.629305 ( 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 3.200582 3.105073 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 -0.009262 3.064045 23.393427 ( 0.0000, 0.0000, 0.0000) 23 O 3.201965 3.107290 22.708699 ( 0.0000, 0.0000, 0.0000) 24 O 1.235850 4.650358 21.427025 ( 0.0000, 0.0000, 0.0000) 25 O 5.161336 4.651788 21.424396 ( 0.0000, 0.0000, 0.0000) 26 O -0.001854 3.119899 25.779400 ( 0.0000, 0.0000, 0.0000) 27 O 4.440193 4.738918 24.629391 ( 0.0000, 0.0000, 0.0000) 28 O 1.943010 4.734003 24.593620 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198196 6.210537 20.163295 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006992 6.252378 23.371992 ( 0.0000, 0.0000, 0.0000) 38 O 3.199968 6.227755 22.580361 ( 0.0000, 0.0000, 0.0000) 39 O 1.241300 7.776487 21.408001 ( 0.0000, 0.0000, 0.0000) 40 O 5.157895 7.776299 21.405690 ( 0.0000, 0.0000, 0.0000) 41 O 0.012529 6.202650 26.013176 ( 0.0000, 0.0000, 0.0000) 42 O 4.408400 7.718572 24.724899 ( 0.0000, 0.0000, 0.0000) 43 O 1.977228 7.718808 24.699233 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002335 0.000594 21.439281 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201022 1.529858 21.454317 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189853 -0.018494 24.913753 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005779 1.526086 24.696914 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000635 3.093134 21.442028 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199116 4.639485 21.415816 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003556 4.735413 24.760527 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001217 6.214011 21.412439 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200421 7.810366 21.424057 ( 0.0000, 0.0000, 0.0000) 68 O 3.174067 0.064618 26.612758 ( 0.0000, 0.0000, 0.0000) 69 O 1.972771 1.507573 24.614108 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194189 6.224574 24.493399 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192101 3.135208 24.614560 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003897 7.692171 24.780173 ( 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 16:06:53 -1.42 +inf -532.271338 4 1 iter: 2 16:07:53 -1.32 -2.11 -588.655807 36 1 iter: 3 16:08:53 -1.69 -1.25 -532.428448 37 1 iter: 4 16:09:52 -2.19 -2.00 -531.528634 4 1 iter: 5 16:10:52 -2.97 -2.24 -531.135905 3 1 iter: 6 16:11:51 -3.30 -2.72 -531.112875 2 1 iter: 7 16:12:51 -3.58 -2.70 -531.050712 3 1 iter: 8 16:13:50 -3.12 -2.84 -531.096220 3 1 iter: 9 16:14:50 -3.64 -2.48 -531.209753 2 1 iter: 10 16:15:49 -4.05 -2.35 -531.195699 3 1 iter: 11 16:16:49 -3.74 -2.36 -531.048516 3 1 iter: 12 16:17:48 -3.69 -2.56 -530.995643 3 1 iter: 13 16:18:47 -3.75 -2.83 -530.997303 3 1 iter: 14 16:19:46 -4.35 -3.03 -530.985074 3 1 iter: 15 16:20:45 -4.41 -3.16 -530.988344 2 1 iter: 16 16:21:45 -4.52 -3.24 -530.985618 3 1 iter: 17 16:22:44 -4.94 -3.40 -530.983954 3 1 iter: 18 16:23:43 -4.94 -3.42 -530.986512 3 1 iter: 19 16:24:42 -5.20 -3.65 -530.988077 2 1 iter: 20 16:25:42 -5.59 -3.50 -530.986008 2 1 iter: 21 16:26:41 -5.87 -3.82 -530.985652 2 1 iter: 22 16:27:40 -6.11 -3.95 -530.986850 2 1 iter: 23 16:28:40 -6.17 -3.81 -530.984577 2 1 iter: 24 16:29:39 -6.28 -3.95 -530.984996 2 1 iter: 25 16:30:38 -6.47 -3.88 -530.985299 2 1 iter: 26 16:31:37 -6.49 -4.01 -530.985323 2 1 iter: 27 16:32:36 -6.50 -4.07 -530.985396 2 1 iter: 28 16:33:35 -6.36 -4.23 -530.986314 2 1 iter: 29 16:34:34 -7.09 -4.43 -530.985696 2 1 iter: 30 16:35:33 -7.13 -4.48 -530.985974 2 1 iter: 31 16:36:33 -6.87 -4.55 -530.986551 2 1 iter: 32 16:37:32 -7.26 -4.14 -530.986053 2 1 iter: 33 16:38:31 -7.76 -4.66 -530.986076 2 1 Converged after 33 iterations. Dipole moment: (-58.838697, -46.602226, -0.081000) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.404843 Potential: -589.001914 External: +0.000000 XC: -394.773839 Entropy (-ST): -1.707119 Local: +24.238392 -------------------------- Free energy: -531.839636 Extrapolated: -530.986076 Dipole-layer corrected work functions: 5.682316, 5.928064 eV Fermi level: -5.80519 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.88961 0.46624 0 332 -5.87219 0.44100 0 333 -5.76128 0.26130 0 334 -5.73220 0.21680 1 331 -5.89723 0.47675 1 332 -5.81937 0.35693 1 333 -5.79099 0.30970 1 334 -5.71956 0.19875 Gap: 0.028 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=333, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00026 -0.00244 -0.34710 1 O -0.00014 -0.01016 0.52297 2 O -0.45180 0.00310 -0.66015 3 O 0.45141 0.00310 -0.66036 4 O -0.00265 0.22808 0.04652 5 O 0.00991 0.01542 0.39129 6 O 0.00539 0.01019 -0.05173 7 O -0.00402 0.01137 -0.04646 8 O -0.01971 0.26213 -0.53758 9 O -0.00903 0.09658 0.30556 10 O 0.01889 0.03372 0.01835 11 O -0.02980 0.04218 0.01199 12 O 0.01633 -0.04694 0.70298 13 O -0.24871 1.15051 0.66515 14 O 0.00061 0.00086 -0.31454 15 O -0.00158 0.01708 0.50925 16 O -0.45266 -0.00136 -0.66217 17 O 0.45207 -0.00130 -0.66257 18 O -0.01118 -0.19874 0.06326 19 O 0.00823 -0.04329 0.40816 20 O -0.01618 -0.00946 -0.04491 21 O 0.01729 -0.01129 -0.03961 22 O 0.00165 0.49497 0.23875 23 O 0.00158 0.05752 1.06398 24 O 0.09660 0.07184 -0.00198 25 O -0.09403 0.05504 -0.00690 26 O 0.01021 0.08944 -0.70023 27 O -0.99331 -0.66524 1.01270 28 O 1.02653 -0.64570 1.09617 29 O 0.00023 -0.01780 -0.35673 30 O 0.00000 0.00000 0.44165 31 O -0.45269 -0.00184 -0.66444 32 O 0.45259 -0.00191 -0.66461 33 O -0.00239 -0.01700 0.07766 34 O 0.01054 -0.08281 0.32099 35 O -0.02836 -0.00686 -0.04084 36 O 0.02862 -0.00642 -0.03797 37 O -0.01071 -0.57711 0.25604 38 O 0.01190 -0.08800 1.67171 39 O 0.12355 -0.07022 -0.00577 40 O -0.12319 -0.07174 -0.01381 41 O -0.00924 0.06967 -0.86159 42 O 0.03491 -0.33660 0.24149 43 O -0.03384 -0.26879 0.25371 44 O -0.00015 -0.00027 1.42212 45 O -0.00011 0.00068 1.42502 46 O -0.00036 -0.00065 1.41883 47 Ru 0.00019 -0.00519 1.63742 48 Ru 0.00105 -0.01827 -2.41527 49 Ru 0.00003 0.03194 0.13443 50 Ru -0.00468 -0.01627 -0.29093 51 Ru -0.00654 0.11322 0.01704 52 Ru -0.00658 -0.45594 -0.45928 53 Ru 0.02733 -0.08541 -0.09683 54 Ru 0.00313 -0.62133 -0.46198 55 Ru 0.00039 0.00065 1.63023 56 Ru 0.00142 0.02211 -2.37482 57 Ru 0.00591 -0.03991 0.29559 58 Ru -0.00463 -0.01298 -0.30524 59 Ru -0.00020 -0.00908 0.05430 60 Ru 0.00232 0.21189 -1.20079 61 Ru -0.00122 -0.62643 -0.54608 62 Ru 0.00032 0.00483 1.64142 63 Ru 0.00052 -0.00383 -2.37855 64 Ru 0.00014 -0.01134 0.28831 65 Ru -0.00371 0.06754 -0.31545 66 Ru -0.00699 -0.02266 -0.03361 67 Ru -0.00779 0.14731 -0.73563 68 O 0.02976 -0.19892 -0.20301 69 O 0.29516 1.14578 0.68384 70 Ti 0.00685 0.44306 -1.77711 71 Ti 0.02911 -0.39485 -2.50412 72 Ti 0.01706 0.75426 1.49960 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti 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 3.198702 0.004854 20.161042 ( 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 -0.003817 -0.002993 23.366764 ( 0.0000, 0.0000, 0.0000) 9 O 3.206088 -0.026300 22.725047 ( 0.0000, 0.0000, 0.0000) 10 O 1.251226 1.542700 21.423484 ( 0.0000, 0.0000, 0.0000) 11 O 5.148366 1.542114 21.421282 ( 0.0000, 0.0000, 0.0000) 12 O -0.002542 -0.035140 25.789771 ( 0.0000, 0.0000, 0.0000) 13 O 4.406493 1.524983 24.639723 ( 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 3.200405 3.101962 20.170051 ( 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 -0.009244 3.071849 23.397204 ( 0.0000, 0.0000, 0.0000) 23 O 3.201982 3.108196 22.725947 ( 0.0000, 0.0000, 0.0000) 24 O 1.237342 4.651506 21.427060 ( 0.0000, 0.0000, 0.0000) 25 O 5.159888 4.652671 21.424353 ( 0.0000, 0.0000, 0.0000) 26 O -0.001687 3.121412 25.768508 ( 0.0000, 0.0000, 0.0000) 27 O 4.424238 4.728434 24.645275 ( 0.0000, 0.0000, 0.0000) 28 O 1.959479 4.723837 24.610821 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198157 6.210254 20.164612 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007172 6.243338 23.376058 ( 0.0000, 0.0000, 0.0000) 38 O 3.200152 6.226294 22.607358 ( 0.0000, 0.0000, 0.0000) 39 O 1.243242 7.775381 21.407951 ( 0.0000, 0.0000, 0.0000) 40 O 5.155952 7.775170 21.405519 ( 0.0000, 0.0000, 0.0000) 41 O 0.012396 6.203780 25.999760 ( 0.0000, 0.0000, 0.0000) 42 O 4.408804 7.713191 24.728680 ( 0.0000, 0.0000, 0.0000) 43 O 1.976827 7.714468 24.703207 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002232 0.002483 21.439606 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200921 1.522507 21.446888 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190292 -0.020033 24.911713 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005734 1.515811 24.689699 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000632 3.092943 21.442785 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199153 4.642797 21.396456 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003572 4.725542 24.751904 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001108 6.213590 21.411642 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200301 7.812941 21.412045 ( 0.0000, 0.0000, 0.0000) 68 O 3.174528 0.061541 26.610170 ( 0.0000, 0.0000, 0.0000) 69 O 1.977574 1.525784 24.624825 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194287 6.231773 24.465348 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192551 3.128828 24.575075 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003625 7.704227 24.803795 ( 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 16:40:44 -1.54 +inf -535.221145 3 1 iter: 2 16:41:44 -0.71 -1.88 -744.791178 37 1 iter: 3 16:42:43 -1.27 -1.00 -537.699379 34 1 iter: 4 16:43:42 -1.63 -1.76 -532.020207 4 1 iter: 5 16:44:41 -2.21 -2.22 -531.685123 3 1 iter: 6 16:45:41 -2.70 -2.54 -531.631283 4 1 iter: 7 16:46:40 -2.94 -2.55 -531.596587 3 1 iter: 8 16:47:39 -3.21 -2.56 -531.680129 3 1 iter: 9 16:48:39 -3.50 -2.35 -531.538751 3 1 iter: 10 16:49:38 -3.47 -2.51 -531.453522 2 1 iter: 11 16:50:37 -3.39 -2.82 -531.449195 3 1 iter: 12 16:51:36 -3.86 -2.89 -531.441085 3 1 iter: 13 16:52:35 -3.96 -2.95 -531.439053 3 1 iter: 14 16:53:34 -4.05 -3.15 -531.454363 2 1 iter: 15 16:54:33 -4.32 -3.04 -531.453047 3 1 iter: 16 16:55:32 -4.31 -2.85 -531.440803 2 1 iter: 17 16:56:31 -4.70 -3.60 -531.440026 2 1 iter: 18 16:57:30 -4.79 -3.64 -531.438052 2 1 iter: 19 16:58:29 -5.30 -3.80 -531.440526 3 1 iter: 20 16:59:28 -5.63 -3.74 -531.439278 2 1 iter: 21 17:00:27 -5.72 -3.92 -531.437608 2 1 iter: 22 17:01:26 -5.69 -3.42 -531.439522 2 1 iter: 23 17:02:25 -6.12 -4.01 -531.438880 2 1 iter: 24 17:03:24 -6.26 -4.19 -531.438443 2 1 iter: 25 17:04:23 -6.37 -4.14 -531.439722 2 1 iter: 26 17:05:22 -6.31 -4.09 -531.438705 2 1 iter: 27 17:06:21 -6.65 -4.45 -531.438780 2 1 iter: 28 17:07:21 -7.06 -4.36 -531.439125 2 1 iter: 29 17:08:20 -7.32 -4.73 -531.439026 2 1 iter: 30 17:09:19 -7.56 -4.76 -531.438988 2 1 Converged after 30 iterations. Dipole moment: (-58.831761, -47.162315, -0.103989) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +431.813620 Potential: -591.267740 External: +0.000000 XC: -395.390957 Entropy (-ST): -1.679425 Local: +24.245801 -------------------------- Free energy: -532.278700 Extrapolated: -531.438988 Dipole-layer corrected work functions: 5.682681, 5.998173 eV Fermi level: -5.84043 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.92701 0.46925 0 332 -5.90500 0.43736 0 333 -5.80230 0.27054 0 334 -5.76475 0.21290 1 331 -5.93537 0.48067 1 332 -5.85341 0.35494 1 333 -5.82469 0.30716 1 334 -5.75484 0.19880 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=333, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00028 -0.00171 -0.34892 1 O -0.00013 -0.00814 0.52598 2 O -0.45187 0.00334 -0.66146 3 O 0.45148 0.00332 -0.66167 4 O -0.00178 0.15493 -0.04260 5 O 0.00998 0.02616 0.39110 6 O 0.00573 0.01128 -0.04659 7 O -0.00445 0.01238 -0.04154 8 O -0.02471 0.29388 -0.34597 9 O -0.01122 0.07435 0.22393 10 O 0.01867 0.04730 0.00830 11 O -0.02701 0.05402 0.00151 12 O 0.01621 -0.02627 0.69426 13 O -0.09294 0.76804 0.60493 14 O 0.00055 0.00111 -0.31432 15 O -0.00149 0.01668 0.49204 16 O -0.45281 -0.00097 -0.66424 17 O 0.45225 -0.00091 -0.66462 18 O -0.01175 -0.16843 0.01572 19 O 0.00841 -0.04043 0.40391 20 O -0.01760 -0.01020 -0.03478 21 O 0.01859 -0.01191 -0.02977 22 O 0.02297 0.41946 0.17433 23 O 0.00089 0.04870 0.24389 24 O 0.10022 0.05088 -0.05133 25 O -0.10082 0.03946 -0.05571 26 O 0.00252 0.01281 -0.66691 27 O -0.61130 -0.57211 0.96612 28 O 0.60348 -0.52987 1.01892 29 O 0.00025 -0.01729 -0.35742 30 O -0.00002 -0.00244 0.43542 31 O -0.45196 -0.00261 -0.66606 32 O 0.45184 -0.00267 -0.66623 33 O -0.00166 0.00018 -0.00718 34 O 0.01040 -0.08744 0.31362 35 O -0.02429 -0.00622 -0.02911 36 O 0.02456 -0.00577 -0.02628 37 O 0.01285 -0.53597 0.15741 38 O 0.01799 -0.03797 0.76518 39 O 0.10126 -0.06761 -0.02269 40 O -0.09360 -0.06871 -0.03442 41 O -0.02679 -0.01032 -0.77403 42 O 0.09826 -0.18722 0.23515 43 O -0.08183 -0.13409 0.25026 44 O -0.00016 -0.00039 1.41632 45 O -0.00014 0.00155 1.42101 46 O -0.00037 -0.00208 1.41337 47 Ru 0.00019 -0.00481 1.63686 48 Ru 0.00104 -0.02050 -2.41168 49 Ru 0.00007 0.04239 0.07018 50 Ru -0.00459 -0.01709 -0.29094 51 Ru -0.00616 0.00899 -0.03001 52 Ru -0.00831 -0.28601 -0.29084 53 Ru 0.02529 0.05298 -0.08796 54 Ru 0.00737 -0.23505 -0.37540 55 Ru 0.00039 0.00045 1.62961 56 Ru 0.00141 0.02081 -2.36784 57 Ru 0.00546 -0.04948 0.25788 58 Ru -0.00440 -0.01862 -0.31074 59 Ru -0.00019 0.03450 0.08953 60 Ru 0.00029 0.16721 -0.73312 61 Ru 0.00010 -0.46840 -0.43256 62 Ru 0.00032 0.00443 1.64106 63 Ru 0.00055 0.00061 -2.37841 64 Ru 0.00009 -0.01056 0.23334 65 Ru -0.00371 0.06879 -0.32708 66 Ru -0.00592 0.02014 0.16963 67 Ru -0.00647 0.04342 -0.35554 68 O 0.03208 -0.20575 -0.24415 69 O 0.10185 0.79981 0.64559 70 Ti 0.01262 0.15718 -1.11034 71 Ti 0.00839 -0.08239 -1.77768 72 Ti 0.01583 0.49857 1.29881 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu 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 3.198658 0.008347 20.160775 ( 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 -0.004285 0.003027 23.358470 ( 0.0000, 0.0000, 0.0000) 9 O 3.205846 -0.024624 22.730143 ( 0.0000, 0.0000, 0.0000) 10 O 1.251566 1.543612 21.423726 ( 0.0000, 0.0000, 0.0000) 11 O 5.147840 1.543174 21.421383 ( 0.0000, 0.0000, 0.0000) 12 O -0.002214 -0.035548 25.804176 ( 0.0000, 0.0000, 0.0000) 13 O 4.403612 1.542766 24.652576 ( 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 3.200154 3.098351 20.170678 ( 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 -0.008837 3.080973 23.401124 ( 0.0000, 0.0000, 0.0000) 23 O 3.201983 3.109254 22.734672 ( 0.0000, 0.0000, 0.0000) 24 O 1.239385 4.652685 21.426273 ( 0.0000, 0.0000, 0.0000) 25 O 5.157851 4.653591 21.423473 ( 0.0000, 0.0000, 0.0000) 26 O -0.001597 3.122155 25.754609 ( 0.0000, 0.0000, 0.0000) 27 O 4.409437 4.716028 24.665717 ( 0.0000, 0.0000, 0.0000) 28 O 1.974212 4.712283 24.632476 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198117 6.210172 20.164932 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006995 6.231982 23.379760 ( 0.0000, 0.0000, 0.0000) 38 O 3.200508 6.225165 22.627796 ( 0.0000, 0.0000, 0.0000) 39 O 1.245443 7.773943 21.407616 ( 0.0000, 0.0000, 0.0000) 40 O 5.153875 7.773707 21.404960 ( 0.0000, 0.0000, 0.0000) 41 O 0.011908 6.203872 25.983475 ( 0.0000, 0.0000, 0.0000) 42 O 4.410355 7.708601 24.733624 ( 0.0000, 0.0000, 0.0000) 43 O 1.975547 7.710981 24.708465 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002101 0.003230 21.439241 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200756 1.515549 21.439772 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190853 -0.019777 24.908600 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005600 1.508542 24.681641 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000628 3.093433 21.444347 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199166 4.646408 21.378499 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003567 4.715146 24.742358 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000982 6.213740 21.414005 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200167 7.814770 21.402392 ( 0.0000, 0.0000, 0.0000) 68 O 3.175180 0.057336 26.606566 ( 0.0000, 0.0000, 0.0000) 69 O 1.980663 1.544126 24.638484 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194513 6.236461 24.439736 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.192770 3.125790 24.535191 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003279 7.715954 24.831901 ( 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 17:11:28 -1.53 +inf -537.200188 4 1 iter: 2 17:12:27 -0.42 -1.79 -822.938627 38 1 iter: 3 17:13:26 -1.15 -0.95 -542.982126 37 1 iter: 4 17:14:25 -1.46 -1.66 -532.657712 4 1 iter: 5 17:15:24 -2.04 -2.09 -532.011526 3 1 iter: 6 17:16:22 -2.59 -2.51 -531.942879 4 1 iter: 7 17:17:21 -2.82 -2.54 -531.990240 3 1 iter: 8 17:18:20 -3.21 -2.45 -531.904509 3 1 iter: 9 17:19:19 -3.44 -2.47 -531.841274 3 1 iter: 10 17:20:19 -3.60 -2.54 -531.781864 2 1 iter: 11 17:21:18 -3.46 -2.75 -531.751503 3 1 iter: 12 17:22:17 -3.87 -3.03 -531.761522 2 1 iter: 13 17:23:16 -3.90 -2.86 -531.749668 2 1 iter: 14 17:24:15 -4.10 -3.24 -531.756164 3 1 iter: 15 17:25:15 -4.50 -3.27 -531.749438 3 1 iter: 16 17:26:14 -4.61 -3.40 -531.751047 2 1 iter: 17 17:27:13 -4.74 -3.59 -531.752131 2 1 iter: 18 17:28:12 -4.96 -3.59 -531.749275 2 1 iter: 19 17:29:11 -5.34 -3.55 -531.750862 2 1 iter: 20 17:30:10 -5.65 -3.77 -531.750402 2 1 iter: 21 17:31:10 -5.87 -3.91 -531.751004 2 1 iter: 22 17:32:09 -6.02 -3.78 -531.749480 2 1 iter: 23 17:33:09 -6.30 -3.86 -531.750506 2 1 iter: 24 17:34:08 -6.47 -4.12 -531.750169 2 1 iter: 25 17:35:07 -6.63 -4.18 -531.750086 2 1 iter: 26 17:36:06 -6.74 -4.28 -531.750538 2 1 iter: 27 17:37:05 -6.62 -4.27 -531.750438 2 1 iter: 28 17:38:04 -6.67 -4.21 -531.749257 2 1 iter: 29 17:39:04 -6.72 -3.97 -531.750450 2 1 iter: 30 17:40:03 -7.11 -4.39 -531.750341 2 1 iter: 31 17:41:02 -7.13 -4.38 -531.750265 2 1 iter: 32 17:42:01 -7.08 -4.66 -531.750559 2 1 iter: 33 17:43:00 -7.38 -4.59 -531.750402 2 1 iter: 34 17:43:59 -7.50 -4.66 -531.750139 2 1 Converged after 34 iterations. Dipole moment: (-58.843502, -47.859176, -0.127485) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +435.328930 Potential: -594.357676 External: +0.000000 XC: -396.160896 Entropy (-ST): -1.650871 Local: +24.264939 -------------------------- Free energy: -532.575574 Extrapolated: -531.750139 Dipole-layer corrected work functions: 5.682355, 6.069134 eV Fermi level: -5.87574 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.96398 0.47155 0 332 -5.93788 0.43368 0 333 -5.84212 0.27781 0 334 -5.79768 0.20946 1 331 -5.97278 0.48346 1 332 -5.88783 0.35345 1 333 -5.85868 0.30496 1 334 -5.79059 0.19940 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=333, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00028 0.00048 -0.35147 1 O -0.00017 -0.00615 0.52971 2 O -0.45162 0.00335 -0.66146 3 O 0.45124 0.00332 -0.66166 4 O -0.00216 0.07058 -0.09627 5 O 0.01012 0.03411 0.38867 6 O 0.00802 0.01231 -0.04452 7 O -0.00686 0.01331 -0.03979 8 O 0.00042 0.29748 -0.11387 9 O -0.01743 0.04988 0.16913 10 O 0.00429 0.05356 0.00400 11 O -0.01056 0.05879 -0.00309 12 O 0.00428 0.07393 0.63699 13 O 0.05598 0.43489 0.57680 14 O 0.00048 0.00172 -0.31424 15 O -0.00139 0.01550 0.47680 16 O -0.45254 -0.00063 -0.66465 17 O 0.45202 -0.00057 -0.66499 18 O -0.01331 -0.13205 -0.03314 19 O 0.00838 -0.03756 0.40394 20 O -0.01854 -0.01109 -0.02598 21 O 0.01937 -0.01264 -0.02137 22 O 0.02126 0.31278 0.08027 23 O 0.00594 0.04017 -0.60667 24 O 0.09106 0.03173 -0.08337 25 O -0.09259 0.02629 -0.08696 26 O 0.00749 -0.08280 -0.55075 27 O -0.25518 -0.38743 0.81677 28 O 0.25344 -0.38796 0.88024 29 O 0.00028 -0.01795 -0.35820 30 O -0.00005 -0.00498 0.43114 31 O -0.45050 -0.00308 -0.66618 32 O 0.45035 -0.00314 -0.66633 33 O -0.00118 0.03434 -0.09152 34 O 0.01007 -0.08699 0.32108 35 O -0.01925 -0.00546 -0.01924 36 O 0.01954 -0.00499 -0.01652 37 O 0.01184 -0.54678 0.06984 38 O 0.02155 -0.03687 -0.12786 39 O 0.07311 -0.06223 -0.02133 40 O -0.06189 -0.06230 -0.03429 41 O -0.06658 -0.06287 -0.67926 42 O 0.11122 -0.05889 0.17889 43 O -0.09301 -0.04032 0.20882 44 O -0.00017 0.00010 1.41340 45 O -0.00019 0.00209 1.42035 46 O -0.00037 -0.00357 1.41037 47 Ru 0.00018 -0.00418 1.63798 48 Ru 0.00102 -0.02182 -2.40400 49 Ru 0.00022 0.05197 0.00934 50 Ru -0.00443 -0.01544 -0.28970 51 Ru -0.00546 -0.05667 -0.06198 52 Ru -0.00869 -0.15404 -0.19351 53 Ru 0.01925 0.15912 -0.05503 54 Ru 0.00487 0.01854 -0.25391 55 Ru 0.00039 0.00040 1.63053 56 Ru 0.00138 0.02082 -2.35843 57 Ru 0.00492 -0.06022 0.22334 58 Ru -0.00403 -0.01929 -0.30984 59 Ru 0.00038 0.06681 0.08445 60 Ru -0.00203 0.09505 -0.39084 61 Ru -0.00342 -0.29762 -0.32156 62 Ru 0.00032 0.00364 1.64207 63 Ru 0.00058 0.00305 -2.37595 64 Ru 0.00004 -0.00761 0.17906 65 Ru -0.00371 0.06121 -0.33385 66 Ru -0.00320 0.03466 0.28893 67 Ru -0.00434 0.00505 -0.10807 68 O 0.03079 -0.20611 -0.27705 69 O -0.07566 0.39915 0.52672 70 Ti 0.01223 0.00573 -0.31605 71 Ti 0.02012 0.03992 -0.83714 72 Ti 0.01439 0.25413 1.20209 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu 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 3.198585 0.011626 20.159434 ( 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 -0.004419 0.011628 23.351232 ( 0.0000, 0.0000, 0.0000) 9 O 3.205372 -0.022718 22.736351 ( 0.0000, 0.0000, 0.0000) 10 O 1.251738 1.545020 21.423999 ( 0.0000, 0.0000, 0.0000) 11 O 5.147443 1.544764 21.421449 ( 0.0000, 0.0000, 0.0000) 12 O -0.001998 -0.034019 25.823438 ( 0.0000, 0.0000, 0.0000) 13 O 4.402375 1.561564 24.670312 ( 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 3.199764 3.093949 20.170629 ( 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 -0.008313 3.091819 23.404815 ( 0.0000, 0.0000, 0.0000) 23 O 3.202084 3.110590 22.730341 ( 0.0000, 0.0000, 0.0000) 24 O 1.242085 4.653992 21.424561 ( 0.0000, 0.0000, 0.0000) 25 O 5.155142 4.654648 21.421644 ( 0.0000, 0.0000, 0.0000) 26 O -0.001357 3.121345 25.737269 ( 0.0000, 0.0000, 0.0000) 27 O 4.395285 4.702110 24.691739 ( 0.0000, 0.0000, 0.0000) 28 O 1.988418 4.698684 24.660471 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198068 6.210742 20.163754 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006787 6.215580 23.383309 ( 0.0000, 0.0000, 0.0000) 38 O 3.201084 6.223502 22.639430 ( 0.0000, 0.0000, 0.0000) 39 O 1.248008 7.772004 21.407202 ( 0.0000, 0.0000, 0.0000) 40 O 5.151550 7.771754 21.404208 ( 0.0000, 0.0000, 0.0000) 41 O 0.010408 6.202990 25.962262 ( 0.0000, 0.0000, 0.0000) 42 O 4.412706 7.704570 24.739494 ( 0.0000, 0.0000, 0.0000) 43 O 1.973600 7.707801 24.715086 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001928 0.003066 21.438123 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200516 1.508156 21.431422 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191534 -0.017419 24.904558 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005468 1.502893 24.672652 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000633 3.094744 21.446387 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199139 4.650074 21.359427 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003631 4.703760 24.730966 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000859 6.214189 21.419549 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200020 7.816797 21.393258 ( 0.0000, 0.0000, 0.0000) 68 O 3.176077 0.051375 26.601117 ( 0.0000, 0.0000, 0.0000) 69 O 1.981609 1.562294 24.655476 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194817 6.240330 24.419195 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.193335 3.123682 24.497316 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002812 7.727877 24.870080 ( 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 17:46:08 -1.47 +inf -538.017251 4 1 iter: 2 17:47:07 -0.37 -1.77 -849.532169 37 1 iter: 3 17:48:06 -1.10 -0.93 -545.458903 36 1 iter: 4 17:49:05 -1.38 -1.62 -532.969726 4 1 iter: 5 17:50:04 -1.96 -2.07 -532.217581 4 1 iter: 6 17:51:04 -2.49 -2.52 -532.166484 4 1 iter: 7 17:52:03 -2.73 -2.51 -532.240583 3 1 iter: 8 17:53:02 -3.14 -2.41 -532.080616 3 1 iter: 9 17:54:01 -3.34 -2.55 -532.054609 2 1 iter: 10 17:55:00 -3.61 -2.55 -532.005980 2 1 iter: 11 17:55:59 -3.51 -2.72 -531.967244 3 1 iter: 12 17:56:58 -3.70 -3.02 -531.978282 2 1 iter: 13 17:57:57 -3.88 -2.87 -531.966991 2 1 iter: 14 17:58:56 -4.18 -3.12 -531.967228 2 1 iter: 15 17:59:55 -4.43 -3.31 -531.966983 3 1 iter: 16 18:00:54 -4.48 -3.12 -531.967572 2 1 iter: 17 18:01:52 -4.77 -3.55 -531.966155 3 1 iter: 18 18:02:51 -4.97 -3.53 -531.966680 3 1 iter: 19 18:03:50 -5.18 -3.61 -531.966921 2 1 iter: 20 18:04:49 -5.54 -3.80 -531.966505 2 1 iter: 21 18:05:49 -5.74 -3.88 -531.965025 2 1 iter: 22 18:06:48 -5.79 -3.48 -531.966522 2 1 iter: 23 18:07:47 -5.91 -3.98 -531.965394 2 1 iter: 24 18:08:46 -6.26 -4.12 -531.966287 2 1 iter: 25 18:09:45 -6.37 -4.11 -531.965861 2 1 iter: 26 18:10:44 -6.28 -4.16 -531.965955 2 1 iter: 27 18:11:43 -6.38 -4.32 -531.966156 2 1 iter: 28 18:12:42 -6.72 -4.52 -531.966075 2 1 iter: 29 18:13:41 -7.19 -4.75 -531.966086 2 1 iter: 30 18:14:40 -7.48 -4.78 -531.966155 2 1 Converged after 30 iterations. Dipole moment: (-58.830057, -48.865571, -0.149390) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +439.338698 Potential: -597.783513 External: +0.000000 XC: -396.975218 Entropy (-ST): -1.619856 Local: +24.263806 -------------------------- Free energy: -532.776083 Extrapolated: -531.966155 Dipole-layer corrected work functions: 5.681572, 6.134809 eV Fermi level: -5.90819 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -5.99808 0.47381 0 332 -5.96733 0.42912 0 333 -5.87814 0.28362 0 334 -5.82819 0.20669 1 331 -6.00721 0.48608 1 332 -5.92014 0.35323 1 333 -5.88957 0.30240 1 334 -5.82403 0.20080 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=333, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00031 0.00328 -0.35320 1 O -0.00020 -0.00463 0.53161 2 O -0.45099 0.00298 -0.66206 3 O 0.45065 0.00296 -0.66223 4 O -0.00292 -0.02409 -0.15161 5 O 0.01006 0.04101 0.38542 6 O 0.01057 0.01244 -0.04424 7 O -0.00959 0.01325 -0.04000 8 O 0.01028 0.29316 0.09578 9 O -0.02512 0.02505 0.11825 10 O -0.01942 0.05102 -0.00568 11 O 0.01472 0.05441 -0.01197 12 O -0.00018 0.17732 0.61300 13 O 0.19648 0.06675 0.43779 14 O 0.00042 0.00297 -0.31200 15 O -0.00120 0.01471 0.46184 16 O -0.45197 -0.00039 -0.66531 17 O 0.45148 -0.00035 -0.66557 18 O -0.01400 -0.10289 -0.10666 19 O 0.00849 -0.03482 0.40726 20 O -0.02060 -0.01225 -0.01797 21 O 0.02127 -0.01356 -0.01388 22 O -0.00233 0.18759 -0.06375 23 O 0.00718 0.03263 -1.29512 24 O 0.06259 0.01172 -0.10963 25 O -0.06423 0.01172 -0.11244 26 O 0.00138 -0.14498 -0.40081 27 O 0.04044 -0.23797 0.63325 28 O -0.04017 -0.19047 0.69212 29 O 0.00032 -0.01911 -0.35737 30 O -0.00011 -0.00793 0.42644 31 O -0.44844 -0.00306 -0.66642 32 O 0.44826 -0.00312 -0.66656 33 O -0.00102 0.08907 -0.18191 34 O 0.00979 -0.08216 0.34436 35 O -0.01315 -0.00366 -0.01291 36 O 0.01345 -0.00321 -0.01033 37 O 0.01656 -0.49147 -0.02171 38 O 0.01692 -0.01409 -0.82182 39 O 0.03726 -0.05257 -0.01402 40 O -0.02864 -0.05011 -0.02378 41 O -0.04447 -0.16586 -0.33608 42 O 0.10258 0.03295 0.09510 43 O -0.07608 0.01261 0.15140 44 O -0.00017 0.00118 1.41551 45 O -0.00023 0.00183 1.42429 46 O -0.00036 -0.00464 1.41191 47 Ru 0.00017 -0.00336 1.63824 48 Ru 0.00098 -0.02195 -2.39527 49 Ru 0.00036 0.06052 -0.05601 50 Ru -0.00422 -0.01040 -0.28529 51 Ru -0.00290 -0.09708 -0.06530 52 Ru -0.00846 -0.01498 -0.09166 53 Ru 0.00537 0.23410 -0.04045 54 Ru 0.00543 0.20756 -0.09006 55 Ru 0.00039 0.00044 1.62996 56 Ru 0.00130 0.02137 -2.34838 57 Ru 0.00411 -0.07512 0.18696 58 Ru -0.00366 -0.01535 -0.30179 59 Ru 0.00026 0.08645 0.04960 60 Ru -0.00215 0.00679 -0.05495 61 Ru -0.00549 -0.11391 -0.20973 62 Ru 0.00030 0.00258 1.64190 63 Ru 0.00061 0.00367 -2.37315 64 Ru 0.00008 0.00049 0.11749 65 Ru -0.00364 0.04437 -0.33514 66 Ru 0.00018 0.03009 0.34736 67 Ru -0.00094 -0.02674 0.09465 68 O 0.02022 -0.19787 -0.25692 69 O -0.13077 0.08080 0.48751 70 Ti 0.01281 -0.12488 0.41481 71 Ti 0.01672 0.13820 0.06457 72 Ti -0.00005 0.04896 0.79494 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu 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 3.198479 0.013632 20.156590 ( 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 -0.004349 0.022160 23.346864 ( 0.0000, 0.0000, 0.0000) 9 O 3.204621 -0.020902 22.742918 ( 0.0000, 0.0000, 0.0000) 10 O 1.251444 1.546711 21.424133 ( 0.0000, 0.0000, 0.0000) 11 O 5.147496 1.546639 21.421345 ( 0.0000, 0.0000, 0.0000) 12 O -0.001838 -0.029874 25.846664 ( 0.0000, 0.0000, 0.0000) 13 O 4.403896 1.576849 24.689324 ( 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 3.199267 3.089154 20.169001 ( 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 -0.008159 3.102515 23.406296 ( 0.0000, 0.0000, 0.0000) 23 O 3.202241 3.112076 22.709902 ( 0.0000, 0.0000, 0.0000) 24 O 1.244820 4.655175 21.421875 ( 0.0000, 0.0000, 0.0000) 25 O 5.152394 4.655641 21.418831 ( 0.0000, 0.0000, 0.0000) 26 O -0.001179 3.118962 25.719087 ( 0.0000, 0.0000, 0.0000) 27 O 4.384263 4.688214 24.719914 ( 0.0000, 0.0000, 0.0000) 28 O 1.999563 4.686117 24.691008 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198012 6.212615 20.160348 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006439 6.196443 23.385713 ( 0.0000, 0.0000, 0.0000) 38 O 3.201702 6.221907 22.638569 ( 0.0000, 0.0000, 0.0000) 39 O 1.250407 7.769814 21.406848 ( 0.0000, 0.0000, 0.0000) 40 O 5.149398 7.769601 21.403501 ( 0.0000, 0.0000, 0.0000) 41 O 0.008968 6.199725 25.943256 ( 0.0000, 0.0000, 0.0000) 42 O 4.415431 7.701613 24.744944 ( 0.0000, 0.0000, 0.0000) 43 O 1.971544 7.705051 24.722027 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001768 0.001972 21.436646 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200224 1.502021 21.423293 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192081 -0.012861 24.899890 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005296 1.500041 24.665067 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000639 3.096798 21.448170 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199099 4.652699 21.343123 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003758 4.693669 24.719317 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000780 6.214657 21.427702 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199912 7.818623 21.386381 ( 0.0000, 0.0000, 0.0000) 68 O 3.176964 0.044185 26.594787 ( 0.0000, 0.0000, 0.0000) 69 O 1.981465 1.577742 24.675516 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195202 6.242288 24.409761 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.193981 3.123192 24.470168 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002536 7.738121 24.908745 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:16:48 -1.55 +inf -533.200137 4 1 iter: 2 18:17:48 -1.39 -2.14 -592.016929 37 1 iter: 3 18:18:47 -1.67 -1.27 -532.650797 36 1 iter: 4 18:19:46 -2.28 -2.24 -532.353087 3 1 iter: 5 18:20:45 -3.12 -2.46 -532.197418 4 1 iter: 6 18:21:44 -3.51 -2.83 -532.178059 3 1 iter: 7 18:22:43 -3.73 -2.84 -532.134913 3 1 iter: 8 18:23:46 -3.82 -2.99 -532.144195 3 1 iter: 9 18:24:45 -4.42 -2.74 -532.157110 3 1 iter: 10 18:25:44 -4.59 -2.69 -532.174601 3 1 iter: 11 18:26:44 -3.91 -2.61 -532.123239 3 1 iter: 12 18:27:43 -3.93 -3.07 -532.117429 3 1 iter: 13 18:28:42 -4.08 -3.23 -532.118646 2 1 iter: 14 18:29:41 -4.33 -3.26 -532.127336 3 1 iter: 15 18:30:41 -4.43 -3.08 -532.114623 3 1 iter: 16 18:31:40 -4.44 -3.43 -532.119958 3 1 iter: 17 18:32:39 -4.75 -3.14 -532.112976 3 1 iter: 18 18:33:39 -5.36 -3.53 -532.114916 3 1 iter: 19 18:34:38 -5.62 -3.80 -532.113937 2 1 iter: 20 18:35:37 -5.81 -3.82 -532.114873 2 1 iter: 21 18:36:36 -5.86 -3.93 -532.115525 2 1 iter: 22 18:37:35 -6.00 -3.81 -532.114067 2 1 iter: 23 18:38:34 -6.03 -3.77 -532.113361 2 1 iter: 24 18:39:33 -6.20 -3.94 -532.115021 3 1 iter: 25 18:40:32 -6.30 -4.18 -532.114302 2 1 iter: 26 18:41:31 -6.38 -4.45 -532.114257 2 1 iter: 27 18:42:30 -6.57 -4.21 -532.114404 2 1 iter: 28 18:43:29 -7.07 -4.59 -532.114312 2 1 iter: 29 18:44:29 -7.14 -4.68 -532.114117 2 1 iter: 30 18:45:28 -7.31 -4.57 -532.114615 2 1 iter: 31 18:46:27 -7.44 -4.56 -532.114260 2 1 Converged after 31 iterations. Dipole moment: (-58.805590, -50.077359, -0.164313) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +441.688621 Potential: -599.812012 External: +0.000000 XC: -397.454029 Entropy (-ST): -1.594626 Local: +24.260473 -------------------------- Free energy: -532.911573 Extrapolated: -532.114260 Dipole-layer corrected work functions: 5.681331, 6.179842 eV Fermi level: -5.93059 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.02054 0.47390 0 332 -5.98757 0.42581 0 333 -5.90426 0.28972 0 334 -5.84858 0.20384 1 331 -6.02994 0.48652 1 332 -5.94197 0.35229 1 333 -5.91033 0.29969 1 334 -5.84752 0.20233 Gap: 0.032 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=333, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00032 0.00570 -0.35580 1 O -0.00019 -0.00391 0.52714 2 O -0.45232 0.00240 -0.66190 3 O 0.45200 0.00238 -0.66203 4 O -0.00284 -0.10319 -0.19293 5 O 0.00992 0.04234 0.38295 6 O 0.01353 0.01124 -0.04816 7 O -0.01277 0.01184 -0.04452 8 O 0.00050 0.29215 0.20110 9 O -0.03061 0.00773 0.09806 10 O -0.04486 0.04046 -0.01854 11 O 0.03955 0.04112 -0.02228 12 O 0.00597 0.26298 0.52328 13 O 0.18328 -0.09511 0.30794 14 O 0.00035 0.00403 -0.31005 15 O -0.00096 0.01447 0.44857 16 O -0.45330 -0.00027 -0.66488 17 O 0.45286 -0.00025 -0.66506 18 O -0.01327 -0.08049 -0.16181 19 O 0.00885 -0.03256 0.40934 20 O -0.02185 -0.01344 -0.01333 21 O 0.02238 -0.01445 -0.00980 22 O 0.00503 0.07242 -0.17842 23 O 0.00805 0.02186 -1.36329 24 O 0.02036 -0.00363 -0.11866 25 O -0.01918 0.00079 -0.11867 26 O -0.00463 -0.24410 -0.19534 27 O 0.20345 -0.04210 0.44739 28 O -0.21791 -0.03450 0.49460 29 O 0.00034 -0.01982 -0.35684 30 O -0.00011 -0.01045 0.41883 31 O -0.44850 -0.00265 -0.66590 32 O 0.44832 -0.00270 -0.66603 33 O -0.00131 0.13599 -0.21434 34 O 0.00957 -0.07270 0.37836 35 O -0.00680 -0.00103 -0.01373 36 O 0.00705 -0.00065 -0.01140 37 O 0.02173 -0.42708 -0.09681 38 O 0.01186 -0.02264 -0.99980 39 O -0.00138 -0.03791 0.00494 40 O 0.00206 -0.03387 -0.00060 41 O -0.04244 -0.26287 -0.02577 42 O 0.08318 0.05998 0.03382 43 O -0.05409 0.01313 0.08957 44 O -0.00015 0.00225 1.41674 45 O -0.00024 0.00091 1.42569 46 O -0.00033 -0.00461 1.41166 47 Ru 0.00018 -0.00265 1.64237 48 Ru 0.00086 -0.01940 -2.39111 49 Ru 0.00041 0.06514 -0.11666 50 Ru -0.00391 -0.00277 -0.28308 51 Ru -0.00071 -0.09770 -0.04695 52 Ru -0.00653 0.08356 -0.02489 53 Ru 0.00591 0.24171 -0.07606 54 Ru 0.01276 0.29576 0.07756 55 Ru 0.00039 0.00066 1.63285 56 Ru 0.00115 0.02203 -2.34297 57 Ru 0.00304 -0.09370 0.14743 58 Ru -0.00333 -0.00611 -0.29249 59 Ru -0.00138 0.08661 -0.01371 60 Ru -0.00129 -0.05328 0.15143 61 Ru -0.00541 0.03806 -0.10162 62 Ru 0.00031 0.00154 1.64514 63 Ru 0.00055 0.00148 -2.37453 64 Ru -0.00001 0.01613 0.05448 65 Ru -0.00351 0.02075 -0.33146 66 Ru 0.00301 0.00816 0.31347 67 Ru 0.00129 -0.04717 0.20081 68 O 0.02094 -0.16978 -0.17568 69 O -0.18116 -0.08735 0.29590 70 Ti 0.00831 -0.16859 0.72286 71 Ti 0.01459 0.15870 0.53315 72 Ti 0.00735 0.00309 0.42657 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu 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 3.198345 0.013811 20.151602 ( 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 -0.004405 0.035466 23.345215 ( 0.0000, 0.0000, 0.0000) 9 O 3.203509 -0.019168 22.750366 ( 0.0000, 0.0000, 0.0000) 10 O 1.250396 1.548633 21.423952 ( 0.0000, 0.0000, 0.0000) 11 O 5.148236 1.548721 21.420921 ( 0.0000, 0.0000, 0.0000) 12 O -0.001536 -0.022165 25.873834 ( 0.0000, 0.0000, 0.0000) 13 O 4.406579 1.590076 24.709807 ( 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 3.198650 3.083797 20.165257 ( 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 -0.007879 3.112680 23.404799 ( 0.0000, 0.0000, 0.0000) 23 O 3.202479 3.113659 22.677400 ( 0.0000, 0.0000, 0.0000) 24 O 1.247216 4.656183 21.418047 ( 0.0000, 0.0000, 0.0000) 25 O 5.150038 4.656547 21.414909 ( 0.0000, 0.0000, 0.0000) 26 O -0.001111 3.113191 25.701497 ( 0.0000, 0.0000, 0.0000) 27 O 4.376294 4.676078 24.750303 ( 0.0000, 0.0000, 0.0000) 28 O 2.007358 4.674875 24.724098 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197937 6.216331 20.154692 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005846 6.173926 23.386454 ( 0.0000, 0.0000, 0.0000) 38 O 3.202363 6.219872 22.628043 ( 0.0000, 0.0000, 0.0000) 39 O 1.252360 7.767429 21.406822 ( 0.0000, 0.0000, 0.0000) 40 O 5.147583 7.767309 21.403128 ( 0.0000, 0.0000, 0.0000) 41 O 0.007185 6.192858 25.927706 ( 0.0000, 0.0000, 0.0000) 42 O 4.418556 7.699242 24.750021 ( 0.0000, 0.0000, 0.0000) 43 O 1.969374 7.702134 24.729107 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001627 0.000160 21.435054 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199896 1.497500 21.415346 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192711 -0.006230 24.893655 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004913 1.500198 24.660144 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000609 3.099590 21.448939 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199063 4.654167 21.329727 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003933 4.685495 24.707779 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000762 6.214832 21.437986 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199842 7.820048 21.381860 ( 0.0000, 0.0000, 0.0000) 68 O 3.178062 0.035733 26.588225 ( 0.0000, 0.0000, 0.0000) 69 O 1.979373 1.591115 24.696133 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.195599 6.242659 24.409632 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194752 3.123948 24.452267 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002083 7.748468 24.947381 ( 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 18:48:36 -1.59 +inf -532.601668 4 1 iter: 2 18:49:35 -1.90 -2.40 -547.913099 36 1 iter: 3 18:50:34 -2.19 -1.56 -532.887888 4 1 iter: 4 18:51:33 -2.79 -2.19 -532.335463 4 1 iter: 5 18:52:33 -3.46 -2.72 -532.334263 3 1 iter: 6 18:53:32 -3.75 -2.65 -532.268319 3 1 iter: 7 18:54:31 -3.98 -2.92 -532.248033 3 1 iter: 8 18:55:30 -4.30 -3.08 -532.253517 3 1 iter: 9 18:56:30 -4.23 -3.09 -532.241023 3 1 iter: 10 18:57:29 -4.29 -3.08 -532.240891 3 1 iter: 11 18:58:28 -4.43 -3.32 -532.237389 3 1 iter: 12 18:59:28 -4.57 -3.41 -532.251658 3 1 iter: 13 19:00:27 -4.78 -3.05 -532.237318 3 1 iter: 14 19:01:26 -4.81 -3.57 -532.237888 2 1 iter: 15 19:02:25 -5.21 -3.66 -532.237264 3 1 iter: 16 19:03:24 -5.39 -3.65 -532.239020 3 1 iter: 17 19:04:24 -5.69 -3.73 -532.237674 2 1 iter: 18 19:05:23 -5.83 -3.85 -532.238695 2 1 iter: 19 19:06:22 -5.76 -3.90 -532.238763 2 1 iter: 20 19:07:21 -5.95 -3.87 -532.237897 2 1 iter: 21 19:08:20 -6.13 -4.05 -532.237584 2 1 iter: 22 19:09:19 -6.56 -4.15 -532.238231 2 1 iter: 23 19:10:19 -6.39 -4.27 -532.237527 2 1 iter: 24 19:11:19 -6.85 -4.41 -532.237546 2 1 iter: 25 19:12:18 -6.85 -4.33 -532.237671 2 1 iter: 26 19:13:17 -7.23 -4.50 -532.237519 2 1 iter: 27 19:14:16 -7.16 -4.50 -532.237587 2 1 iter: 28 19:15:15 -6.92 -4.64 -532.237969 2 1 iter: 29 19:16:15 -7.57 -4.56 -532.237664 2 1 Converged after 29 iterations. Dipole moment: (-58.793943, -51.544461, -0.174557) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +441.945973 Potential: -600.074988 External: +0.000000 XC: -397.558287 Entropy (-ST): -1.573886 Local: +24.236580 -------------------------- Free energy: -533.024607 Extrapolated: -532.237664 Dipole-layer corrected work functions: 5.681174, 6.210765 eV Fermi level: -5.94597 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.03567 0.47355 0 332 -5.99940 0.42033 0 333 -5.92445 0.29761 0 334 -5.86261 0.20193 1 331 -6.04522 0.48639 1 332 -5.95712 0.35189 1 333 -5.92440 0.29752 1 334 -5.86460 0.20474 Gap: 0.033 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00032 0.00764 -0.35869 1 O -0.00016 -0.00338 0.51831 2 O -0.45280 0.00162 -0.66254 3 O 0.45251 0.00161 -0.66263 4 O -0.00223 -0.14866 -0.20247 5 O 0.00993 0.03804 0.38312 6 O 0.01857 0.00873 -0.05649 7 O -0.01806 0.00897 -0.05371 8 O 0.00349 0.18462 0.29725 9 O -0.03482 0.01311 0.15743 10 O -0.05817 0.02521 -0.03455 11 O 0.05056 0.02206 -0.03452 12 O 0.00565 0.30613 0.42570 13 O 0.13089 -0.20059 0.16638 14 O 0.00031 0.00428 -0.30773 15 O -0.00061 0.01484 0.43835 16 O -0.45392 -0.00025 -0.66492 17 O 0.45352 -0.00025 -0.66502 18 O -0.01005 -0.04985 -0.18983 19 O 0.00898 -0.02889 0.40411 20 O -0.02118 -0.01466 -0.01091 21 O 0.02158 -0.01524 -0.00811 22 O 0.00995 -0.04762 -0.27893 23 O 0.00925 0.00618 -0.95146 24 O -0.01500 -0.01295 -0.11390 25 O 0.01960 -0.00911 -0.10823 26 O -0.00508 -0.20377 0.02039 27 O 0.29531 0.06218 0.25739 28 O -0.26004 0.04381 0.31031 29 O 0.00035 -0.01918 -0.35735 30 O -0.00009 -0.01293 0.41130 31 O -0.44806 -0.00189 -0.66612 32 O 0.44789 -0.00194 -0.66623 33 O -0.00093 0.14134 -0.17655 34 O 0.00931 -0.05948 0.41391 35 O 0.00121 0.00215 -0.02208 36 O -0.00105 0.00246 -0.02010 37 O -0.00902 -0.28024 -0.14881 38 O 0.00130 -0.04299 -0.70802 39 O -0.03862 -0.01728 0.04085 40 O 0.03235 -0.01284 0.03931 41 O -0.00549 -0.26803 0.27760 42 O 0.07128 0.03356 -0.02251 43 O -0.03898 -0.02212 0.02324 44 O -0.00009 0.00325 1.42052 45 O -0.00023 -0.00072 1.42706 46 O -0.00027 -0.00352 1.41235 47 Ru 0.00018 -0.00203 1.64467 48 Ru 0.00069 -0.01442 -2.39091 49 Ru 0.00042 0.06319 -0.17857 50 Ru -0.00362 0.00568 -0.28170 51 Ru -0.00002 -0.06883 -0.00107 52 Ru -0.00475 0.12563 0.01207 53 Ru 0.00074 0.19832 -0.08435 54 Ru 0.01118 0.29335 0.22553 55 Ru 0.00038 0.00068 1.63325 56 Ru 0.00098 0.02195 -2.34181 57 Ru 0.00169 -0.11459 0.09842 58 Ru -0.00297 0.00665 -0.28153 59 Ru -0.00216 0.05749 -0.08635 60 Ru -0.00071 -0.05940 0.22705 61 Ru -0.00409 0.13847 0.05847 62 Ru 0.00029 0.00089 1.64642 63 Ru 0.00043 -0.00283 -2.37907 64 Ru -0.00015 0.03908 -0.01191 65 Ru -0.00336 -0.00591 -0.32196 66 Ru 0.00547 -0.01786 0.18750 67 Ru 0.00183 -0.05147 0.23469 68 O 0.03274 -0.16861 -0.13070 69 O -0.11259 -0.16515 0.17824 70 Ti 0.00621 -0.15259 0.62046 71 Ti 0.00692 0.13972 0.51099 72 Ti -0.00133 -0.08184 0.16757 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu 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 3.198187 0.011296 20.143742 ( 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 -0.004351 0.049824 23.348979 ( 0.0000, 0.0000, 0.0000) 9 O 3.201852 -0.017174 22.760838 ( 0.0000, 0.0000, 0.0000) 10 O 1.248342 1.550683 21.423079 ( 0.0000, 0.0000, 0.0000) 11 O 5.149845 1.550836 21.419858 ( 0.0000, 0.0000, 0.0000) 12 O -0.001167 -0.009551 25.905534 ( 0.0000, 0.0000, 0.0000) 13 O 4.410323 1.599104 24.730618 ( 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 3.197938 3.078176 20.158508 ( 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 -0.007421 3.120523 23.398028 ( 0.0000, 0.0000, 0.0000) 23 O 3.202860 3.115113 22.637429 ( 0.0000, 0.0000, 0.0000) 24 O 1.248902 4.656891 21.412734 ( 0.0000, 0.0000, 0.0000) 25 O 5.148505 4.657196 21.409658 ( 0.0000, 0.0000, 0.0000) 26 O -0.001115 3.105199 25.687221 ( 0.0000, 0.0000, 0.0000) 27 O 4.373565 4.666241 24.781586 ( 0.0000, 0.0000, 0.0000) 28 O 2.011109 4.665346 24.758913 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197854 6.222089 20.147125 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005814 6.149546 23.384432 ( 0.0000, 0.0000, 0.0000) 38 O 3.202893 6.216929 22.611898 ( 0.0000, 0.0000, 0.0000) 39 O 1.253264 7.765089 21.407876 ( 0.0000, 0.0000, 0.0000) 40 O 5.146632 7.765130 21.403873 ( 0.0000, 0.0000, 0.0000) 41 O 0.005853 6.182213 25.920299 ( 0.0000, 0.0000, 0.0000) 42 O 4.422431 7.696936 24.753970 ( 0.0000, 0.0000, 0.0000) 43 O 1.966940 7.698369 24.735573 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001495 -0.002157 21.434106 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199528 1.495229 21.407980 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193275 0.002480 24.885979 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004402 1.504161 24.660422 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000539 3.102759 21.447461 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199024 4.654698 21.320323 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004147 4.680626 24.699235 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000855 6.214366 21.449015 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199807 7.820817 21.380855 ( 0.0000, 0.0000, 0.0000) 68 O 3.179767 0.024976 26.580675 ( 0.0000, 0.0000, 0.0000) 69 O 1.976765 1.601166 24.717626 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196048 6.241259 24.416793 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195520 3.126248 24.441283 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001778 7.756559 24.984744 ( 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 19:18:23 -1.60 +inf -532.525176 3 1 iter: 2 19:19:23 -2.04 -2.41 -543.697872 3 1 iter: 3 19:20:22 -2.41 -1.59 -532.397291 4 1 iter: 4 19:21:21 -3.21 -2.64 -532.384668 3 1 iter: 5 19:22:21 -3.61 -2.71 -532.352744 3 1 iter: 6 19:23:20 -3.63 -2.81 -532.333915 3 1 iter: 7 19:24:19 -4.00 -2.95 -532.332019 3 1 iter: 8 19:25:19 -3.88 -2.95 -532.316172 3 1 iter: 9 19:26:18 -3.98 -3.20 -532.322094 3 1 iter: 10 19:27:18 -4.35 -2.96 -532.340424 3 1 iter: 11 19:28:17 -4.25 -2.96 -532.314594 3 1 iter: 12 19:29:16 -4.22 -3.40 -532.316211 3 1 iter: 13 19:30:15 -4.52 -3.50 -532.314721 3 1 iter: 14 19:31:14 -5.00 -3.53 -532.316048 3 1 iter: 15 19:32:13 -5.19 -3.70 -532.315919 2 1 iter: 16 19:33:12 -5.23 -3.54 -532.320267 3 1 iter: 17 19:34:10 -5.63 -3.42 -532.315535 3 1 iter: 18 19:35:10 -5.88 -3.85 -532.316577 3 1 iter: 19 19:36:09 -5.96 -3.87 -532.316155 2 1 iter: 20 19:37:08 -6.25 -3.87 -532.316428 2 1 iter: 21 19:38:07 -6.23 -3.96 -532.315680 2 1 iter: 22 19:39:06 -6.41 -4.08 -532.316242 2 1 iter: 23 19:40:05 -6.18 -4.01 -532.315065 2 1 iter: 24 19:41:04 -6.72 -4.24 -532.315685 2 1 iter: 25 19:42:04 -6.46 -4.34 -532.315111 2 1 iter: 26 19:43:03 -6.63 -4.42 -532.315369 2 1 iter: 27 19:44:02 -6.65 -4.44 -532.315381 2 1 iter: 28 19:45:01 -6.90 -4.64 -532.316067 2 1 iter: 29 19:46:00 -7.05 -4.10 -532.315473 2 1 iter: 30 19:47:00 -7.71 -4.90 -532.315581 2 1 Converged after 30 iterations. Dipole moment: (-58.794532, -53.087358, -0.181280) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +440.462851 Potential: -598.887193 External: +0.000000 XC: -397.312405 Entropy (-ST): -1.558501 Local: +24.200416 -------------------------- Free energy: -533.094831 Extrapolated: -532.315581 Dipole-layer corrected work functions: 5.681076, 6.231063 eV Fermi level: -5.95607 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.04529 0.47289 0 332 -6.00486 0.41307 0 333 -5.94014 0.30684 0 334 -5.87221 0.20122 1 331 -6.05476 0.48565 1 332 -5.96719 0.35185 1 333 -5.93399 0.29668 1 334 -5.87715 0.20823 Gap: 0.027 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00031 0.00827 -0.36145 1 O -0.00007 -0.00286 0.50624 2 O -0.45305 0.00093 -0.66347 3 O 0.45280 0.00095 -0.66352 4 O -0.00106 -0.14785 -0.12924 5 O 0.00990 0.02821 0.38829 6 O 0.02465 0.00505 -0.06776 7 O -0.02446 0.00485 -0.06592 8 O -0.01217 0.06522 0.29817 9 O -0.02048 0.02943 0.17838 10 O -0.04786 0.00109 -0.05116 11 O 0.04076 -0.00609 -0.04846 12 O 0.00308 0.22041 0.25227 13 O -0.01674 -0.14034 0.01137 14 O 0.00027 0.00360 -0.30551 15 O -0.00016 0.01638 0.43084 16 O -0.45414 -0.00015 -0.66496 17 O 0.45377 -0.00018 -0.66498 18 O -0.00140 0.00934 -0.15559 19 O 0.00864 -0.02583 0.38425 20 O -0.01919 -0.01460 -0.01021 21 O 0.01950 -0.01464 -0.00811 22 O 0.01890 -0.14452 -0.27931 23 O -0.00081 0.00891 -0.17065 24 O -0.02810 -0.02215 -0.08835 25 O 0.03390 -0.02141 -0.08976 26 O 0.00029 -0.06924 0.16437 27 O 0.27013 0.13053 0.00241 28 O -0.26129 0.12175 0.09513 29 O 0.00032 -0.01677 -0.35752 30 O -0.00003 -0.01585 0.40546 31 O -0.44784 -0.00124 -0.66672 32 O 0.44770 -0.00128 -0.66681 33 O 0.00108 0.12287 -0.10333 34 O 0.00957 -0.04217 0.45623 35 O 0.01137 0.00419 -0.03886 36 O -0.01138 0.00439 -0.03730 37 O -0.00436 -0.10305 -0.10319 38 O -0.00600 -0.04820 -0.11121 39 O -0.06795 0.01328 0.08110 40 O 0.05575 0.01716 0.08541 41 O -0.00380 -0.15221 0.48162 42 O 0.05104 -0.02762 -0.06133 43 O -0.03702 -0.07326 -0.02933 44 O -0.00001 0.00370 1.42621 45 O -0.00021 -0.00199 1.42804 46 O -0.00018 -0.00153 1.41344 47 Ru 0.00020 -0.00166 1.64763 48 Ru 0.00045 -0.00678 -2.39497 49 Ru 0.00033 0.05297 -0.24218 50 Ru -0.00312 0.01315 -0.28268 51 Ru -0.00074 -0.00914 0.07914 52 Ru -0.00411 0.07030 -0.02535 53 Ru 0.00302 0.09078 -0.08684 54 Ru 0.00930 0.17175 0.31620 55 Ru 0.00036 0.00079 1.63382 56 Ru 0.00078 0.02077 -2.34597 57 Ru -0.00003 -0.13856 0.03632 58 Ru -0.00261 0.02237 -0.27476 59 Ru -0.00188 0.00770 -0.15267 60 Ru 0.00039 -0.01302 0.12524 61 Ru 0.00344 0.10827 0.19811 62 Ru 0.00027 0.00050 1.64782 63 Ru 0.00024 -0.00916 -2.38689 64 Ru -0.00038 0.06907 -0.07697 65 Ru -0.00329 -0.03278 -0.30759 66 Ru 0.00330 -0.04620 -0.00917 67 Ru -0.00020 -0.02473 0.17517 68 O 0.02483 -0.15128 -0.07560 69 O 0.04649 -0.14091 0.01646 70 Ti 0.00654 -0.08056 0.31114 71 Ti 0.00129 0.08033 0.22608 72 Ti -0.00158 0.00657 -0.03518 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.198137 0.008172 20.139990 ( 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 -0.004548 0.053677 23.355047 ( 0.0000, 0.0000, 0.0000) 9 O 3.201179 -0.016290 22.765914 ( 0.0000, 0.0000, 0.0000) 10 O 1.247102 1.551085 21.422010 ( 0.0000, 0.0000, 0.0000) 11 O 5.150878 1.551123 21.418800 ( 0.0000, 0.0000, 0.0000) 12 O -0.001051 -0.003248 25.915914 ( 0.0000, 0.0000, 0.0000) 13 O 4.410791 1.598173 24.734677 ( 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 3.197779 3.077311 20.154474 ( 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 -0.007019 3.119389 23.391776 ( 0.0000, 0.0000, 0.0000) 23 O 3.202915 3.115548 22.626503 ( 0.0000, 0.0000, 0.0000) 24 O 1.248717 4.656623 21.410168 ( 0.0000, 0.0000, 0.0000) 25 O 5.148821 4.656933 21.407075 ( 0.0000, 0.0000, 0.0000) 26 O -0.001108 3.102465 25.687494 ( 0.0000, 0.0000, 0.0000) 27 O 4.377946 4.666775 24.787388 ( 0.0000, 0.0000, 0.0000) 28 O 2.007054 4.665816 24.767036 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197859 6.225369 20.143829 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005872 6.143150 23.382215 ( 0.0000, 0.0000, 0.0000) 38 O 3.202887 6.215532 22.606521 ( 0.0000, 0.0000, 0.0000) 39 O 1.252218 7.764890 21.409513 ( 0.0000, 0.0000, 0.0000) 40 O 5.147452 7.765031 21.405531 ( 0.0000, 0.0000, 0.0000) 41 O 0.005524 6.177511 25.927542 ( 0.0000, 0.0000, 0.0000) 42 O 4.424041 7.696063 24.753583 ( 0.0000, 0.0000, 0.0000) 43 O 1.965843 7.696391 24.736243 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001458 -0.002765 21.435331 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199385 1.496075 21.406156 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193429 0.005743 24.882987 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004144 1.507977 24.666129 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000494 3.103498 21.444467 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199024 4.654526 21.320862 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004127 4.681681 24.701168 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000932 6.213457 21.450938 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199798 7.820543 21.383811 ( 0.0000, 0.0000, 0.0000) 68 O 3.180511 0.020291 26.577961 ( 0.0000, 0.0000, 0.0000) 69 O 1.977084 1.600398 24.721926 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196249 6.239536 24.424086 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195693 3.128116 24.443747 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001753 7.758137 24.991005 ( 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 19:49:09 -2.52 +inf -532.803028 3 1 iter: 2 19:50:08 -1.73 -2.23 -572.360294 2 1 iter: 3 19:51:07 -2.01 -1.35 -533.083459 4 1 iter: 4 19:52:07 -2.51 -2.27 -532.412369 4 1 iter: 5 19:53:06 -3.30 -2.89 -532.410522 2 1 iter: 6 19:54:05 -3.51 -2.84 -532.361772 3 1 iter: 7 19:55:04 -3.71 -3.18 -532.340450 3 1 iter: 8 19:56:03 -4.36 -3.18 -532.356779 3 1 iter: 9 19:57:03 -4.46 -3.08 -532.342261 3 1 iter: 10 19:58:02 -4.73 -3.38 -532.344659 3 1 iter: 11 19:59:01 -4.90 -3.45 -532.340224 3 1 iter: 12 20:00:01 -5.17 -3.71 -532.340795 2 1 iter: 13 20:01:00 -5.22 -3.77 -532.342034 2 1 iter: 14 20:01:59 -5.34 -3.75 -532.340496 2 1 iter: 15 20:02:59 -5.79 -4.02 -532.340437 2 1 iter: 16 20:03:58 -6.24 -4.20 -532.341083 2 1 iter: 17 20:04:57 -6.43 -4.20 -532.340858 2 1 iter: 18 20:05:56 -6.63 -4.21 -532.340713 2 1 iter: 19 20:06:55 -6.97 -4.41 -532.340834 2 1 iter: 20 20:07:55 -6.98 -4.37 -532.340656 2 1 iter: 21 20:08:54 -6.96 -4.66 -532.340564 2 1 iter: 22 20:09:53 -7.50 -4.67 -532.340812 2 1 Converged after 22 iterations. Dipole moment: (-58.808348, -53.459847, -0.179970) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +438.594822 Potential: -597.361578 External: +0.000000 XC: -396.981546 Entropy (-ST): -1.557174 Local: +24.186077 -------------------------- Free energy: -533.119399 Extrapolated: -532.340812 Dipole-layer corrected work functions: 5.681539, 6.227552 eV Fermi level: -5.95455 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.04355 0.47260 0 332 -6.00184 0.41072 0 333 -5.93989 0.30896 0 334 -5.87135 0.20215 1 331 -6.05288 0.48518 1 332 -5.96568 0.35187 1 333 -5.93303 0.29761 1 334 -5.87665 0.20970 Gap: 0.026 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00030 0.00777 -0.36115 1 O -0.00004 -0.00204 0.50133 2 O -0.45288 0.00071 -0.66497 3 O 0.45263 0.00074 -0.66501 4 O -0.00058 -0.12072 -0.05945 5 O 0.01002 0.02130 0.40245 6 O 0.02714 0.00327 -0.07146 7 O -0.02705 0.00291 -0.06987 8 O -0.00809 0.02251 0.23493 9 O -0.00831 0.02186 0.15678 10 O -0.02215 -0.01141 -0.05518 11 O 0.01677 -0.01727 -0.05312 12 O 0.00705 0.10403 0.15211 13 O -0.06676 -0.04665 -0.01479 14 O 0.00028 0.00204 -0.30472 15 O -0.00004 0.01713 0.42999 16 O -0.45382 -0.00025 -0.66604 17 O 0.45345 -0.00029 -0.66605 18 O 0.00055 0.02445 -0.09054 19 O 0.00822 -0.02524 0.36328 20 O -0.01688 -0.01355 -0.01097 21 O 0.01719 -0.01340 -0.00900 22 O 0.03293 -0.12709 -0.18059 23 O -0.00375 -0.01082 0.15437 24 O -0.01218 -0.02344 -0.08175 25 O 0.01872 -0.02361 -0.09072 26 O -0.00028 0.01956 0.17993 27 O 0.13434 0.09829 -0.02445 28 O -0.07357 0.09037 0.02654 29 O 0.00030 -0.01441 -0.35710 30 O -0.00001 -0.01626 0.40528 31 O -0.44788 -0.00088 -0.66824 32 O 0.44776 -0.00092 -0.66833 33 O 0.00151 0.09019 -0.02964 34 O 0.00975 -0.03505 0.46443 35 O 0.01538 0.00403 -0.04853 36 O -0.01546 0.00419 -0.04706 37 O 0.00483 -0.09143 -0.03490 38 O -0.00712 -0.05235 0.14609 39 O -0.06196 0.01999 0.09595 40 O 0.05053 0.02323 0.10231 41 O -0.00898 -0.03169 0.40123 42 O 0.04758 -0.05435 -0.06320 43 O -0.04007 -0.08835 -0.02849 44 O 0.00003 0.00364 1.42802 45 O -0.00019 -0.00282 1.42735 46 O -0.00014 0.00007 1.41360 47 Ru 0.00020 -0.00151 1.64591 48 Ru 0.00038 -0.00369 -2.40174 49 Ru 0.00030 0.04178 -0.25920 50 Ru -0.00292 0.01047 -0.28460 51 Ru -0.00283 0.01870 0.11905 52 Ru -0.00377 -0.00325 -0.05979 53 Ru 0.00592 0.00780 -0.08902 54 Ru 0.00908 0.05587 0.25687 55 Ru 0.00035 0.00029 1.63125 56 Ru 0.00072 0.01941 -2.35303 57 Ru -0.00044 -0.14441 0.00786 58 Ru -0.00252 0.02766 -0.27907 59 Ru -0.00080 -0.02051 -0.14288 60 Ru 0.00116 0.02964 0.01530 61 Ru 0.00670 0.06884 0.18347 62 Ru 0.00026 0.00094 1.64532 63 Ru 0.00017 -0.01152 -2.39400 64 Ru -0.00041 0.08149 -0.09196 65 Ru -0.00326 -0.03479 -0.29938 66 Ru 0.00073 -0.04071 -0.06946 67 Ru -0.00238 0.00500 0.10122 68 O 0.02771 -0.16084 -0.05786 69 O 0.08949 -0.04953 -0.00092 70 Ti 0.00502 -0.02150 0.11079 71 Ti 0.00138 0.04664 0.03698 72 Ti 0.00181 0.06889 0.06966 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu O O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu 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 3.198083 0.002600 20.135467 ( 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 -0.004866 0.057490 23.365942 ( 0.0000, 0.0000, 0.0000) 9 O 3.200444 -0.015113 22.773770 ( 0.0000, 0.0000, 0.0000) 10 O 1.245616 1.551132 21.419746 ( 0.0000, 0.0000, 0.0000) 11 O 5.152070 1.550939 21.416589 ( 0.0000, 0.0000, 0.0000) 12 O -0.000762 0.004233 25.928149 ( 0.0000, 0.0000, 0.0000) 13 O 4.409790 1.596079 24.737741 ( 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 3.197656 3.077207 20.149023 ( 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 -0.005823 3.115403 23.382427 ( 0.0000, 0.0000, 0.0000) 23 O 3.202874 3.115545 22.620242 ( 0.0000, 0.0000, 0.0000) 24 O 1.248353 4.655795 21.405930 ( 0.0000, 0.0000, 0.0000) 25 O 5.149453 4.656114 21.402574 ( 0.0000, 0.0000, 0.0000) 26 O -0.001126 3.100716 25.692076 ( 0.0000, 0.0000, 0.0000) 27 O 4.384877 4.669594 24.791741 ( 0.0000, 0.0000, 0.0000) 28 O 2.002141 4.668393 24.774327 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197899 6.230272 20.140413 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005736 6.135332 23.379633 ( 0.0000, 0.0000, 0.0000) 38 O 3.202716 6.213125 22.604543 ( 0.0000, 0.0000, 0.0000) 39 O 1.249854 7.765208 21.413234 ( 0.0000, 0.0000, 0.0000) 40 O 5.149364 7.765513 21.409425 ( 0.0000, 0.0000, 0.0000) 41 O 0.004971 6.173069 25.942976 ( 0.0000, 0.0000, 0.0000) 42 O 4.426649 7.694151 24.751692 ( 0.0000, 0.0000, 0.0000) 43 O 1.963858 7.692727 24.736150 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001351 -0.002900 21.439302 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199172 1.496689 21.403269 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193702 0.008650 24.878505 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003698 1.512713 24.676954 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000441 3.103615 21.438621 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199052 4.655155 21.321977 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003944 4.684331 24.707160 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001007 6.211804 21.451116 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199727 7.820373 21.389024 ( 0.0000, 0.0000, 0.0000) 68 O 3.181832 0.012325 26.574017 ( 0.0000, 0.0000, 0.0000) 69 O 1.979278 1.598403 24.725584 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196538 6.237416 24.433495 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195883 3.131030 24.447486 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001677 7.760987 24.998423 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:12:01 -2.21 +inf -533.240392 3 1 iter: 2 20:13:01 -1.46 -2.10 -600.554171 3 1 iter: 3 20:14:00 -1.73 -1.25 -534.035625 35 1 iter: 4 20:14:59 -2.11 -2.09 -532.454848 4 1 iter: 5 20:15:59 -2.95 -2.86 -532.462418 2 1 iter: 6 20:16:58 -3.30 -2.74 -532.423903 3 1 iter: 7 20:17:57 -3.28 -2.96 -532.372052 3 1 iter: 8 20:18:57 -3.86 -2.99 -532.394348 3 1 iter: 9 20:19:56 -4.08 -2.93 -532.366845 3 1 iter: 10 20:20:55 -4.38 -3.28 -532.371412 3 1 iter: 11 20:21:54 -4.59 -3.23 -532.364305 2 1 iter: 12 20:22:53 -4.91 -3.51 -532.364442 2 1 iter: 13 20:23:52 -5.09 -3.60 -532.365564 1 1 iter: 14 20:24:51 -5.01 -3.49 -532.364984 2 1 iter: 15 20:25:50 -5.27 -3.77 -532.361805 3 1 iter: 16 20:26:50 -5.62 -3.71 -532.362784 2 1 iter: 17 20:27:49 -5.70 -4.02 -532.363443 2 1 iter: 18 20:28:48 -6.01 -4.05 -532.362834 2 1 iter: 19 20:29:47 -6.44 -3.94 -532.363093 2 1 iter: 20 20:30:47 -6.81 -4.30 -532.363288 2 1 iter: 21 20:31:46 -6.60 -4.32 -532.363225 2 1 iter: 22 20:32:45 -6.87 -4.37 -532.363258 2 1 iter: 23 20:33:44 -7.25 -4.66 -532.363282 2 1 iter: 24 20:34:43 -7.43 -4.54 -532.363292 2 1 Converged after 24 iterations. Dipole moment: (-58.883293, -53.469966, -0.178417) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +436.162655 Potential: -595.389388 External: +0.000000 XC: -396.529788 Entropy (-ST): -1.557313 Local: +24.171886 -------------------------- Free energy: -533.141948 Extrapolated: -532.363292 Dipole-layer corrected work functions: 5.681548, 6.222850 eV Fermi level: -5.95220 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.04148 0.47298 0 332 -5.99864 0.40937 0 333 -5.93866 0.31079 0 334 -5.86999 0.20354 1 331 -6.05061 0.48528 1 332 -5.96353 0.35219 1 333 -5.93148 0.29892 1 334 -5.87597 0.21210 Gap: 0.025 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00024 0.00577 -0.35975 1 O -0.00002 -0.00042 0.49592 2 O -0.45240 0.00082 -0.66574 3 O 0.45216 0.00085 -0.66576 4 O -0.00135 -0.05456 0.04419 5 O 0.01000 0.01125 0.43241 6 O 0.02954 0.00062 -0.07402 7 O -0.02955 0.00010 -0.07264 8 O -0.00963 -0.01701 0.13884 9 O -0.00073 0.01113 0.11667 10 O 0.01550 -0.02875 -0.05471 11 O -0.02040 -0.03066 -0.04864 12 O 0.00602 -0.05700 0.05736 13 O -0.07816 0.05549 -0.02113 14 O 0.00027 0.00018 -0.30425 15 O 0.00007 0.01851 0.42871 16 O -0.45303 -0.00032 -0.66637 17 O 0.45269 -0.00036 -0.66638 18 O 0.00196 0.03827 0.01155 19 O 0.00729 -0.02633 0.32531 20 O -0.01467 -0.01108 -0.01138 21 O 0.01497 -0.01070 -0.00952 22 O 0.01320 -0.06987 0.04754 23 O -0.00711 -0.01423 0.36459 24 O 0.01539 -0.02487 -0.08386 25 O -0.01169 -0.02333 -0.09394 26 O -0.00024 0.10602 0.16360 27 O -0.03909 0.03746 -0.03839 28 O 0.08434 0.03903 0.01220 29 O 0.00025 -0.01055 -0.35707 30 O -0.00002 -0.01659 0.40670 31 O -0.44787 -0.00086 -0.66890 32 O 0.44775 -0.00089 -0.66899 33 O 0.00169 0.05055 0.08548 34 O 0.00982 -0.02496 0.46846 35 O 0.02105 0.00311 -0.06189 36 O -0.02121 0.00318 -0.06051 37 O 0.00746 -0.09721 0.05743 38 O -0.00801 -0.04735 0.31789 39 O -0.03926 0.02403 0.10023 40 O 0.02973 0.02628 0.11354 41 O -0.00914 0.07802 0.24569 42 O 0.05240 -0.06685 -0.05985 43 O -0.04253 -0.07228 -0.01760 44 O 0.00005 0.00295 1.43209 45 O -0.00016 -0.00290 1.42835 46 O -0.00009 0.00204 1.41584 47 Ru 0.00020 -0.00158 1.64580 48 Ru 0.00029 -0.00012 -2.40550 49 Ru 0.00033 0.02138 -0.27819 50 Ru -0.00253 0.00026 -0.28755 51 Ru -0.00544 0.04097 0.14954 52 Ru -0.00287 -0.06315 -0.07284 53 Ru 0.01150 -0.08003 -0.09182 54 Ru 0.00897 -0.04997 0.12090 55 Ru 0.00033 0.00018 1.63005 56 Ru 0.00063 0.01762 -2.35797 57 Ru -0.00075 -0.14841 -0.02510 58 Ru -0.00237 0.03319 -0.29063 59 Ru 0.00286 -0.04422 -0.08932 60 Ru 0.00175 0.04737 -0.08288 61 Ru 0.01663 0.04464 0.12189 62 Ru 0.00024 0.00131 1.64434 63 Ru 0.00010 -0.01458 -2.39840 64 Ru -0.00031 0.09622 -0.10266 65 Ru -0.00311 -0.02823 -0.28796 66 Ru -0.00166 -0.03128 -0.07892 67 Ru -0.00453 0.02663 0.01538 68 O 0.03938 -0.19613 -0.03642 69 O 0.08193 0.05396 -0.00365 70 Ti 0.00499 0.04841 -0.06677 71 Ti 0.00374 0.01508 -0.11307 72 Ti 0.00503 0.09904 0.20647 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu O O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu 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 3.198008 -0.002456 20.132766 ( 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 -0.005313 0.060464 23.376675 ( 0.0000, 0.0000, 0.0000) 9 O 3.199825 -0.014012 22.781862 ( 0.0000, 0.0000, 0.0000) 10 O 1.244808 1.550689 21.417050 ( 0.0000, 0.0000, 0.0000) 11 O 5.152555 1.550303 21.414058 ( 0.0000, 0.0000, 0.0000) 12 O -0.000449 0.008839 25.939212 ( 0.0000, 0.0000, 0.0000) 13 O 4.408035 1.595612 24.740297 ( 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 3.197580 3.077684 20.145132 ( 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 -0.004820 3.111527 23.376736 ( 0.0000, 0.0000, 0.0000) 23 O 3.202723 3.115396 22.620044 ( 0.0000, 0.0000, 0.0000) 24 O 1.248485 4.654727 21.401018 ( 0.0000, 0.0000, 0.0000) 25 O 5.149572 4.655093 21.397307 ( 0.0000, 0.0000, 0.0000) 26 O -0.001145 3.101056 25.697868 ( 0.0000, 0.0000, 0.0000) 27 O 4.389358 4.672027 24.795174 ( 0.0000, 0.0000, 0.0000) 28 O 1.999675 4.670731 24.781145 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197958 6.234978 20.139334 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005498 6.126983 23.378785 ( 0.0000, 0.0000, 0.0000) 38 O 3.202465 6.210491 22.607333 ( 0.0000, 0.0000, 0.0000) 39 O 1.247474 7.765811 21.417788 ( 0.0000, 0.0000, 0.0000) 40 O 5.151245 7.766281 21.414359 ( 0.0000, 0.0000, 0.0000) 41 O 0.004345 6.170838 25.958318 ( 0.0000, 0.0000, 0.0000) 42 O 4.429774 7.691613 24.749332 ( 0.0000, 0.0000, 0.0000) 43 O 1.961460 7.688830 24.735993 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001165 -0.002429 21.444876 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198951 1.496115 21.399824 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194140 0.009701 24.873517 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003185 1.515833 24.686866 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000464 3.103040 21.432863 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199102 4.656390 21.321451 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003479 4.687092 24.713440 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001035 6.210057 21.450539 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199589 7.820573 21.393434 ( 0.0000, 0.0000, 0.0000) 68 O 3.183616 0.002391 26.569947 ( 0.0000, 0.0000, 0.0000) 69 O 1.981958 1.598007 24.728874 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.196871 6.236523 24.439933 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196123 3.133738 24.448461 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001519 7.764845 25.008821 ( 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 20:36:52 -2.29 +inf -532.980960 3 1 iter: 2 20:37:51 -1.61 -2.18 -582.156281 3 1 iter: 3 20:38:50 -1.89 -1.32 -533.507635 4 1 iter: 4 20:39:49 -2.34 -2.16 -532.439743 4 1 iter: 5 20:40:49 -3.15 -2.95 -532.434488 2 1 iter: 6 20:41:48 -3.39 -2.90 -532.396725 3 1 iter: 7 20:42:48 -3.66 -3.24 -532.381455 3 1 iter: 8 20:43:47 -4.30 -3.16 -532.397779 3 1 iter: 9 20:44:46 -4.40 -3.02 -532.381376 3 1 iter: 10 20:45:45 -4.70 -3.42 -532.382970 3 1 iter: 11 20:46:44 -4.96 -3.43 -532.379858 2 1 iter: 12 20:47:43 -5.22 -3.66 -532.379819 2 1 iter: 13 20:48:42 -5.21 -3.72 -532.380575 2 1 iter: 14 20:49:41 -5.31 -3.79 -532.378793 3 1 iter: 15 20:50:40 -5.83 -3.93 -532.379355 2 1 iter: 16 20:51:39 -6.18 -4.05 -532.379071 2 1 iter: 17 20:52:39 -6.39 -4.17 -532.379539 2 1 iter: 18 20:53:38 -6.62 -4.21 -532.379295 2 1 iter: 19 20:54:37 -6.87 -4.30 -532.379522 2 1 iter: 20 20:55:36 -7.02 -4.34 -532.379260 2 1 iter: 21 20:56:35 -7.07 -4.59 -532.379369 2 1 iter: 22 20:57:34 -7.28 -4.59 -532.379255 2 1 iter: 23 20:58:34 -7.72 -4.77 -532.379398 2 1 Converged after 23 iterations. Dipole moment: (-58.957130, -52.961171, -0.180082) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +434.148455 Potential: -593.753886 External: +0.000000 XC: -396.165618 Entropy (-ST): -1.556892 Local: +24.170096 -------------------------- Free energy: -533.157844 Extrapolated: -532.379398 Dipole-layer corrected work functions: 5.681594, 6.227946 eV Fermi level: -5.95477 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.04422 0.47321 0 332 -6.00139 0.40966 0 333 -5.94224 0.31247 0 334 -5.87319 0.20444 1 331 -6.05319 0.48530 1 332 -5.96610 0.35220 1 333 -5.93430 0.29934 1 334 -5.88018 0.21448 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00020 0.00410 -0.35817 1 O -0.00001 0.00140 0.49335 2 O -0.45227 0.00101 -0.66557 3 O 0.45205 0.00103 -0.66558 4 O -0.00195 0.02087 0.12187 5 O 0.00968 0.00228 0.46976 6 O 0.03028 -0.00199 -0.07468 7 O -0.03036 -0.00258 -0.07349 8 O -0.00028 -0.04459 0.09633 9 O -0.00396 0.00801 0.04244 10 O 0.04353 -0.04299 -0.03801 11 O -0.04423 -0.04035 -0.03154 12 O 0.00709 -0.10668 0.06954 13 O -0.04201 0.10454 -0.01048 14 O 0.00024 -0.00122 -0.30289 15 O 0.00014 0.01915 0.42802 16 O -0.45273 -0.00046 -0.66604 17 O 0.45241 -0.00049 -0.66605 18 O 0.00285 0.03960 0.08641 19 O 0.00673 -0.03047 0.28392 20 O -0.01422 -0.00772 -0.01067 21 O 0.01448 -0.00717 -0.00888 22 O -0.00969 -0.00417 0.21639 23 O -0.00766 -0.00903 0.36970 24 O 0.03825 -0.02310 -0.08217 25 O -0.03786 -0.01975 -0.08648 26 O -0.00154 0.15318 0.15021 27 O -0.15313 0.00130 -0.03826 28 O 0.17125 -0.01084 -0.03006 29 O 0.00022 -0.00752 -0.35626 30 O -0.00004 -0.01604 0.40962 31 O -0.44806 -0.00090 -0.66852 32 O 0.44796 -0.00091 -0.66861 33 O 0.00147 0.02072 0.15883 34 O 0.00967 -0.01393 0.47033 35 O 0.02628 0.00196 -0.07348 36 O -0.02648 0.00194 -0.07218 37 O 0.00983 -0.06441 0.10608 38 O -0.00324 -0.03256 0.32868 39 O -0.00813 0.02022 0.08424 40 O -0.00423 0.02275 0.09820 41 O -0.01071 0.14694 0.05779 42 O 0.05033 -0.05557 -0.04882 43 O -0.03993 -0.03152 -0.00614 44 O 0.00005 0.00211 1.43229 45 O -0.00014 -0.00291 1.42627 46 O -0.00005 0.00377 1.41468 47 Ru 0.00019 -0.00143 1.64773 48 Ru 0.00024 0.00250 -2.40949 49 Ru 0.00029 0.00397 -0.30048 50 Ru -0.00214 -0.01309 -0.28953 51 Ru -0.00705 0.04153 0.15194 52 Ru -0.00167 -0.07443 -0.04688 53 Ru 0.01264 -0.12181 -0.05624 54 Ru 0.00491 -0.06658 0.01261 55 Ru 0.00029 -0.00010 1.63100 56 Ru 0.00055 0.01570 -2.36222 57 Ru -0.00093 -0.14946 -0.05715 58 Ru -0.00223 0.03767 -0.30362 59 Ru 0.00341 -0.04919 -0.01285 60 Ru 0.00201 0.03596 -0.09810 61 Ru 0.02105 0.02829 0.09273 62 Ru 0.00021 0.00164 1.64548 63 Ru 0.00006 -0.01665 -2.40288 64 Ru -0.00018 0.10604 -0.10872 65 Ru -0.00283 -0.01733 -0.27634 66 Ru -0.00340 -0.02092 -0.04962 67 Ru -0.00596 0.03242 -0.01804 68 O 0.02270 -0.18752 -0.03082 69 O 0.03396 0.09905 0.00326 70 Ti 0.00555 0.07924 -0.12574 71 Ti 0.00539 0.00908 -0.13606 72 Ti 0.00936 0.07561 0.26675 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu O O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO ORu 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 3.197883 -0.007401 20.131966 ( 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 -0.005774 0.063316 23.390642 ( 0.0000, 0.0000, 0.0000) 9 O 3.198954 -0.012552 22.791505 ( 0.0000, 0.0000, 0.0000) 10 O 1.244744 1.549415 21.413440 ( 0.0000, 0.0000, 0.0000) 11 O 5.152261 1.548885 21.410742 ( 0.0000, 0.0000, 0.0000) 12 O 0.000044 0.012525 25.954264 ( 0.0000, 0.0000, 0.0000) 13 O 4.405826 1.597168 24.743658 ( 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 3.197533 3.078765 20.142395 ( 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 -0.004019 3.107644 23.374776 ( 0.0000, 0.0000, 0.0000) 23 O 3.202427 3.115213 22.624462 ( 0.0000, 0.0000, 0.0000) 24 O 1.249479 4.653135 21.393851 ( 0.0000, 0.0000, 0.0000) 25 O 5.148847 4.653626 21.389728 ( 0.0000, 0.0000, 0.0000) 26 O -0.001202 3.104030 25.706582 ( 0.0000, 0.0000, 0.0000) 27 O 4.391424 4.674454 24.799181 ( 0.0000, 0.0000, 0.0000) 28 O 1.999851 4.672715 24.788983 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198048 6.240703 20.140980 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005036 6.116111 23.379765 ( 0.0000, 0.0000, 0.0000) 38 O 3.202183 6.207019 22.615117 ( 0.0000, 0.0000, 0.0000) 39 O 1.244860 7.766751 21.424283 ( 0.0000, 0.0000, 0.0000) 40 O 5.153047 7.767463 21.421514 ( 0.0000, 0.0000, 0.0000) 41 O 0.003386 6.170815 25.975371 ( 0.0000, 0.0000, 0.0000) 42 O 4.434342 7.687888 24.746000 ( 0.0000, 0.0000, 0.0000) 43 O 1.957944 7.684151 24.735946 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000822 -0.001340 21.453744 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198669 1.494300 21.395284 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194870 0.008978 24.867154 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002536 1.518764 24.697790 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000544 3.101662 21.426630 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199192 4.658255 21.319300 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002568 4.690547 24.721961 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001000 6.207772 21.449721 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199321 7.821247 21.398285 ( 0.0000, 0.0000, 0.0000) 68 O 3.185903 -0.012304 26.564383 ( 0.0000, 0.0000, 0.0000) 69 O 1.985037 1.599505 24.733236 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.197373 6.236796 24.445328 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.196515 3.137198 24.447216 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001139 7.770368 25.026228 ( 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 21:00:43 -2.10 +inf -532.646585 3 1 iter: 2 21:01:42 -1.96 -2.37 -553.567103 3 1 iter: 3 21:02:42 -2.19 -1.48 -532.503833 4 1 iter: 4 21:03:41 -2.91 -2.69 -532.424250 3 1 iter: 5 21:04:40 -3.45 -3.01 -532.411881 3 1 iter: 6 21:05:40 -3.82 -3.22 -532.404200 3 1 iter: 7 21:06:39 -4.34 -3.19 -532.402048 3 1 iter: 8 21:07:38 -4.40 -3.37 -532.411023 3 1 iter: 9 21:08:37 -4.73 -3.12 -532.399694 3 1 iter: 10 21:09:36 -5.11 -3.53 -532.400425 2 1 iter: 11 21:10:35 -5.17 -3.49 -532.399749 3 1 iter: 12 21:11:34 -5.07 -3.48 -532.398309 3 1 iter: 13 21:12:33 -5.45 -3.66 -532.398742 3 1 iter: 14 21:13:32 -5.95 -3.94 -532.398653 2 1 iter: 15 21:14:31 -6.19 -4.09 -532.398762 2 1 iter: 16 21:15:30 -6.48 -4.21 -532.398922 2 1 iter: 17 21:16:29 -6.60 -4.29 -532.399156 2 1 iter: 18 21:17:29 -6.84 -4.16 -532.398642 2 1 iter: 19 21:18:28 -6.83 -4.16 -532.399095 2 1 iter: 20 21:19:27 -6.74 -4.41 -532.398795 2 1 iter: 21 21:20:26 -7.28 -4.57 -532.398972 2 1 iter: 22 21:21:25 -7.54 -4.70 -532.398942 2 1 Converged after 22 iterations. Dipole moment: (-59.045829, -51.889909, -0.184424) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +432.299701 Potential: -592.293084 External: +0.000000 XC: -395.811499 Entropy (-ST): -1.555466 Local: +24.183673 -------------------------- Free energy: -533.176675 Extrapolated: -532.398942 Dipole-layer corrected work functions: 5.681771, 6.241299 eV Fermi level: -5.96153 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.05172 0.47421 0 332 -6.00858 0.41032 0 333 -5.94978 0.31377 0 334 -5.88039 0.20506 1 331 -6.06056 0.48609 1 332 -5.97312 0.35262 1 333 -5.94091 0.29909 1 334 -5.88898 0.21745 Gap: 0.023 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 0.00300 -0.35839 1 O 0.00003 0.00394 0.49282 2 O -0.45194 0.00157 -0.66500 3 O 0.45174 0.00158 -0.66500 4 O -0.00174 0.07197 0.14987 5 O 0.00878 -0.00714 0.50978 6 O 0.03004 -0.00471 -0.07237 7 O -0.03022 -0.00522 -0.07139 8 O 0.01854 -0.04777 0.02210 9 O -0.00194 -0.01074 -0.00357 10 O 0.04917 -0.05089 -0.00326 11 O -0.04552 -0.04658 -0.00396 12 O 0.00526 -0.12651 0.09627 13 O 0.01338 0.09415 0.01761 14 O 0.00016 -0.00156 -0.30588 15 O 0.00020 0.01992 0.42667 16 O -0.45220 -0.00061 -0.66542 17 O 0.45191 -0.00064 -0.66542 18 O 0.00344 0.01689 0.11844 19 O 0.00651 -0.03961 0.25110 20 O -0.01505 -0.00307 -0.00754 21 O 0.01530 -0.00243 -0.00582 22 O -0.01239 0.03531 0.28063 23 O -0.00739 0.00027 0.21983 24 O 0.04795 -0.01111 -0.07512 25 O -0.05141 -0.00326 -0.07046 26 O 0.00195 0.17294 0.13927 27 O -0.18230 -0.01384 -0.02394 28 O 0.18030 -0.02699 -0.04973 29 O 0.00019 -0.00629 -0.35873 30 O -0.00010 -0.01544 0.41543 31 O -0.44801 -0.00139 -0.66766 32 O 0.44792 -0.00137 -0.66777 33 O 0.00104 -0.00055 0.16564 34 O 0.00915 -0.00006 0.47538 35 O 0.03031 0.00084 -0.08170 36 O -0.03056 0.00068 -0.08053 37 O 0.01753 -0.02451 0.09739 38 O 0.00395 -0.00608 0.18650 39 O 0.02122 0.01036 0.07585 40 O -0.03499 0.00833 0.07826 41 O -0.00842 0.14507 0.00417 42 O 0.04532 -0.03088 -0.03262 43 O -0.04401 0.00003 -0.00330 44 O 0.00006 0.00066 1.43509 45 O -0.00011 -0.00221 1.42707 46 O -0.00000 0.00494 1.41629 47 Ru 0.00017 -0.00115 1.64655 48 Ru 0.00018 0.00521 -2.40875 49 Ru 0.00014 -0.01585 -0.31397 50 Ru -0.00157 -0.03533 -0.28527 51 Ru -0.00733 0.01638 0.11779 52 Ru -0.00044 -0.02612 0.01712 53 Ru 0.00916 -0.09181 -0.00967 54 Ru -0.00241 -0.03417 -0.07379 55 Ru 0.00024 0.00028 1.62930 56 Ru 0.00047 0.01352 -2.36202 57 Ru -0.00111 -0.14796 -0.08006 58 Ru -0.00210 0.04373 -0.31481 59 Ru 0.00215 -0.03735 0.09273 60 Ru 0.00102 0.00264 -0.04076 61 Ru 0.01204 0.01541 0.05386 62 Ru 0.00018 0.00128 1.64374 63 Ru 0.00002 -0.01881 -2.40290 64 Ru 0.00004 0.11704 -0.09835 65 Ru -0.00225 0.00112 -0.25842 66 Ru -0.00484 -0.00828 0.01844 67 Ru -0.00741 0.01621 -0.03174 68 O 0.01908 -0.17879 -0.03002 69 O -0.02519 0.08935 0.02572 70 Ti 0.00513 0.08418 -0.10240 71 Ti 0.00610 0.00098 -0.05828 72 Ti 0.00647 0.02669 0.25562 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O Ti ORu 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 3.197667 -0.012850 20.133352 ( 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 -0.005883 0.067268 23.410415 ( 0.0000, 0.0000, 0.0000) 9 O 3.197633 -0.010774 22.805568 ( 0.0000, 0.0000, 0.0000) 10 O 1.245444 1.546663 21.408554 ( 0.0000, 0.0000, 0.0000) 11 O 5.151137 1.546011 21.406152 ( 0.0000, 0.0000, 0.0000) 12 O 0.000839 0.015943 25.979659 ( 0.0000, 0.0000, 0.0000) 13 O 4.403565 1.601469 24.750205 ( 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 3.197505 3.080049 20.140503 ( 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 -0.003004 3.103376 23.377107 ( 0.0000, 0.0000, 0.0000) 23 O 3.201878 3.115164 22.631551 ( 0.0000, 0.0000, 0.0000) 24 O 1.251942 4.650835 21.381962 ( 0.0000, 0.0000, 0.0000) 25 O 5.146671 4.651702 21.377436 ( 0.0000, 0.0000, 0.0000) 26 O -0.001184 3.111357 25.720933 ( 0.0000, 0.0000, 0.0000) 27 O 4.390812 4.677106 24.806206 ( 0.0000, 0.0000, 0.0000) 28 O 2.003461 4.674553 24.800980 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198189 6.249035 20.145917 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003929 6.099293 23.382631 ( 0.0000, 0.0000, 0.0000) 38 O 3.201960 6.202072 22.627614 ( 0.0000, 0.0000, 0.0000) 39 O 1.241819 7.768074 21.435093 ( 0.0000, 0.0000, 0.0000) 40 O 5.154642 7.769036 21.433133 ( 0.0000, 0.0000, 0.0000) 41 O 0.001810 6.172735 25.999728 ( 0.0000, 0.0000, 0.0000) 42 O 4.441909 7.682047 24.740990 ( 0.0000, 0.0000, 0.0000) 43 O 1.951839 7.677440 24.736131 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000184 0.000102 21.468237 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198246 1.491746 21.389436 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196076 0.007195 24.857944 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001709 1.522972 24.711396 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000676 3.099294 21.420476 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199325 4.660657 21.315659 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001182 4.695328 24.734448 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000848 6.204417 21.450159 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198775 7.822313 21.404481 ( 0.0000, 0.0000, 0.0000) 68 O 3.189656 -0.037292 26.555397 ( 0.0000, 0.0000, 0.0000) 69 O 1.988378 1.603663 24.741317 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198210 6.238714 24.451614 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197230 3.142171 24.444371 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000509 7.778802 25.057563 ( 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 21:23:33 -1.74 +inf -532.778005 3 1 iter: 2 21:24:33 -1.77 -2.30 -561.328362 2 1 iter: 3 21:25:32 -2.06 -1.42 -532.683426 4 1 iter: 4 21:26:31 -2.68 -2.45 -532.448567 3 1 iter: 5 21:27:31 -3.28 -2.94 -532.433397 3 1 iter: 6 21:28:30 -3.58 -3.04 -532.426237 3 1 iter: 7 21:29:29 -4.05 -3.04 -532.420348 3 1 iter: 8 21:30:28 -4.16 -3.13 -532.448579 3 1 iter: 9 21:31:27 -4.40 -2.85 -532.418079 3 1 iter: 10 21:32:26 -4.74 -3.34 -532.419031 2 1 iter: 11 21:33:25 -4.89 -3.26 -532.416035 3 1 iter: 12 21:34:24 -4.70 -3.40 -532.416698 3 1 iter: 13 21:35:24 -5.13 -3.81 -532.415566 2 1 iter: 14 21:36:23 -5.64 -3.91 -532.415721 2 1 iter: 15 21:37:22 -5.92 -3.98 -532.415274 2 1 iter: 16 21:38:21 -6.01 -3.93 -532.416172 2 1 iter: 17 21:39:21 -6.24 -3.77 -532.415822 2 1 iter: 18 21:40:20 -6.65 -4.14 -532.415846 2 1 iter: 19 21:41:19 -6.73 -4.02 -532.415755 2 1 iter: 20 21:42:18 -6.54 -4.25 -532.415713 2 1 iter: 21 21:43:17 -6.47 -4.45 -532.415400 2 1 iter: 22 21:44:16 -7.31 -4.63 -532.415667 2 1 iter: 23 21:45:16 -7.26 -4.63 -532.415554 2 1 iter: 24 21:46:15 -7.51 -4.43 -532.415554 2 1 Converged after 24 iterations. Dipole moment: (-59.212141, -49.806737, -0.193848) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.670051 Potential: -590.219627 External: +0.000000 XC: -395.313571 Entropy (-ST): -1.552557 Local: +24.223871 -------------------------- Free energy: -533.191832 Extrapolated: -532.415554 Dipole-layer corrected work functions: 5.681286, 6.269403 eV Fermi level: -5.97534 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06687 0.47605 0 332 -6.02268 0.41079 0 333 -5.96441 0.31513 0 334 -5.89470 0.20576 1 331 -6.07553 0.48762 1 332 -5.98746 0.35350 1 333 -5.95391 0.29774 1 334 -5.90549 0.22142 Gap: 0.023 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.00174 -0.35785 1 O 0.00008 0.00726 0.49413 2 O -0.45160 0.00180 -0.66452 3 O 0.45146 0.00177 -0.66453 4 O -0.00263 0.10143 0.14226 5 O 0.00669 -0.02124 0.58039 6 O 0.02756 -0.00874 -0.06655 7 O -0.02785 -0.00898 -0.06596 8 O 0.01870 -0.06182 -0.15565 9 O 0.00818 -0.05336 -0.06383 10 O 0.04245 -0.05113 0.05314 11 O -0.04428 -0.03880 0.04777 12 O -0.00050 -0.06743 0.04034 13 O 0.09057 0.03790 0.02967 14 O 0.00005 -0.00247 -0.30544 15 O 0.00024 0.01936 0.42770 16 O -0.45167 -0.00089 -0.66526 17 O 0.45142 -0.00091 -0.66525 18 O 0.00416 -0.01932 0.14157 19 O 0.00630 -0.05796 0.20667 20 O -0.01785 0.00429 0.00006 21 O 0.01807 0.00500 0.00165 22 O -0.00040 0.08810 0.29983 23 O -0.00250 0.01960 -0.05329 24 O 0.02533 0.03211 0.01556 25 O -0.03424 0.03517 0.01742 26 O 0.00792 0.12072 0.03891 27 O -0.13740 -0.04041 -0.02510 28 O 0.11866 -0.01862 -0.02238 29 O 0.00015 -0.00499 -0.35855 30 O -0.00022 -0.01307 0.42542 31 O -0.44790 -0.00150 -0.66672 32 O 0.44784 -0.00145 -0.66683 33 O -0.00169 -0.07885 0.10746 34 O 0.00793 0.02301 0.48761 35 O 0.03461 0.00007 -0.08865 36 O -0.03487 -0.00037 -0.08772 37 O 0.01959 -0.03221 0.05394 38 O 0.00926 0.00681 -0.03877 39 O 0.01373 -0.00579 0.06842 40 O -0.01457 -0.01292 0.07009 41 O -0.00239 0.08270 -0.12862 42 O 0.03758 0.02851 0.00245 43 O -0.06003 0.03495 -0.00630 44 O 0.00005 -0.00139 1.43542 45 O -0.00008 -0.00275 1.42562 46 O 0.00005 0.00755 1.41553 47 Ru 0.00012 -0.00055 1.64824 48 Ru 0.00008 0.00765 -2.40441 49 Ru 0.00002 -0.03783 -0.32021 50 Ru -0.00086 -0.06336 -0.26920 51 Ru -0.00344 -0.02728 0.05381 52 Ru 0.00107 0.04148 0.09169 53 Ru -0.00253 -0.02413 0.06424 54 Ru -0.00900 0.03965 -0.07875 55 Ru 0.00016 -0.00043 1.63001 56 Ru 0.00037 0.01046 -2.35638 57 Ru -0.00122 -0.14688 -0.10440 58 Ru -0.00187 0.05083 -0.32125 59 Ru -0.00045 -0.00950 0.19910 60 Ru -0.00089 -0.03487 0.05954 61 Ru 0.00069 0.01637 0.04304 62 Ru 0.00012 0.00180 1.64432 63 Ru -0.00003 -0.02039 -2.39919 64 Ru 0.00048 0.13171 -0.06957 65 Ru -0.00126 0.02638 -0.22655 66 Ru -0.00505 0.00671 0.09400 67 Ru -0.00928 -0.00358 -0.00932 68 O 0.01022 -0.14581 -0.02973 69 O -0.09006 0.03968 0.05119 70 Ti 0.00135 0.07237 -0.02614 71 Ti 0.00401 -0.00248 0.11778 72 Ti 0.00487 -0.07996 0.16451 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti 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 3.197611 -0.011384 20.136055 ( 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 -0.005615 0.066442 23.408940 ( 0.0000, 0.0000, 0.0000) 9 O 3.197700 -0.011462 22.805495 ( 0.0000, 0.0000, 0.0000) 10 O 1.246287 1.545624 21.409024 ( 0.0000, 0.0000, 0.0000) 11 O 5.150241 1.545164 21.406571 ( 0.0000, 0.0000, 0.0000) 12 O 0.000892 0.014524 25.981760 ( 0.0000, 0.0000, 0.0000) 13 O 4.404562 1.603054 24.751149 ( 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 3.197574 3.079882 20.142937 ( 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 -0.002983 3.104692 23.382684 ( 0.0000, 0.0000, 0.0000) 23 O 3.201783 3.115448 22.632844 ( 0.0000, 0.0000, 0.0000) 24 O 1.252616 4.651170 21.381385 ( 0.0000, 0.0000, 0.0000) 25 O 5.145874 4.652109 21.376850 ( 0.0000, 0.0000, 0.0000) 26 O -0.001059 3.114143 25.722406 ( 0.0000, 0.0000, 0.0000) 27 O 4.387754 4.676337 24.806366 ( 0.0000, 0.0000, 0.0000) 28 O 2.006414 4.674081 24.801493 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198175 6.248249 20.148383 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003537 6.097630 23.384071 ( 0.0000, 0.0000, 0.0000) 38 O 3.202085 6.201825 22.629384 ( 0.0000, 0.0000, 0.0000) 39 O 1.241920 7.768092 21.436917 ( 0.0000, 0.0000, 0.0000) 40 O 5.154428 7.768959 21.435059 ( 0.0000, 0.0000, 0.0000) 41 O 0.001656 6.174648 25.998783 ( 0.0000, 0.0000, 0.0000) 42 O 4.443003 7.681904 24.740738 ( 0.0000, 0.0000, 0.0000) 43 O 1.950498 7.677464 24.736121 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000075 -0.000063 21.470225 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198235 1.491817 21.390234 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196151 0.006278 24.858203 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001791 1.523225 24.710592 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000690 3.098861 21.423244 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199324 4.660451 21.315570 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001040 4.695630 24.735712 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000748 6.204300 21.451427 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198585 7.822485 21.404219 ( 0.0000, 0.0000, 0.0000) 68 O 3.190102 -0.041368 26.554447 ( 0.0000, 0.0000, 0.0000) 69 O 1.987389 1.605247 24.742699 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198289 6.240351 24.450330 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197347 3.142246 24.444567 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000372 7.778543 25.062985 ( 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 21:48:23 -3.25 +inf -532.449075 3 1 iter: 2 21:49:22 -3.15 -2.89 -533.760673 3 1 iter: 3 21:50:21 -3.33 -2.05 -532.434975 3 1 iter: 4 21:51:21 -4.14 -3.05 -532.428418 3 1 iter: 5 21:52:20 -4.83 -3.54 -532.425984 3 1 iter: 6 21:53:19 -5.05 -3.55 -532.423911 2 1 iter: 7 21:54:17 -5.50 -3.77 -532.423379 3 1 iter: 8 21:55:16 -5.63 -3.85 -532.423669 2 1 iter: 9 21:56:15 -5.78 -3.74 -532.423449 2 1 iter: 10 21:57:14 -5.80 -3.95 -532.422935 3 1 iter: 11 21:58:14 -6.13 -3.86 -532.423115 2 1 iter: 12 21:59:13 -6.14 -4.19 -532.423180 2 1 iter: 13 22:00:12 -6.19 -4.28 -532.422893 2 1 iter: 14 22:01:11 -6.40 -4.32 -532.423174 2 1 iter: 15 22:02:11 -6.80 -4.55 -532.423291 2 1 iter: 16 22:03:10 -7.24 -4.47 -532.423145 2 1 iter: 17 22:04:10 -7.55 -4.36 -532.423192 2 1 Converged after 17 iterations. Dipole moment: (-59.250914, -49.291351, -0.193722) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.934020 Potential: -590.452771 External: +0.000000 XC: -395.355474 Entropy (-ST): -1.551427 Local: +24.226746 -------------------------- Free energy: -533.198905 Extrapolated: -532.423192 Dipole-layer corrected work functions: 5.681082, 6.268817 eV Fermi level: -5.97495 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06640 0.47595 0 332 -6.02241 0.41098 0 333 -5.96397 0.31506 0 334 -5.89408 0.20545 1 331 -6.07509 0.48755 1 332 -5.98701 0.35341 1 333 -5.95279 0.29656 1 334 -5.90487 0.22109 Gap: 0.023 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00011 0.00223 -0.36281 1 O 0.00009 0.00707 0.49555 2 O -0.45227 0.00186 -0.66296 3 O 0.45215 0.00180 -0.66297 4 O -0.00236 0.07165 0.07454 5 O 0.00582 -0.02552 0.58790 6 O 0.02536 -0.00836 -0.06422 7 O -0.02561 -0.00834 -0.06372 8 O 0.01921 -0.02893 -0.09850 9 O 0.00712 -0.04803 -0.04843 10 O 0.02280 -0.03435 0.06996 11 O -0.02539 -0.02507 0.06620 12 O -0.00222 -0.01404 0.03562 13 O 0.07175 -0.00258 0.03367 14 O 0.00004 -0.00125 -0.30783 15 O 0.00016 0.01889 0.42840 16 O -0.45242 -0.00093 -0.66396 17 O 0.45220 -0.00094 -0.66394 18 O 0.00347 -0.02307 0.08534 19 O 0.00641 -0.06430 0.22895 20 O -0.02036 0.00472 0.00194 21 O 0.02056 0.00531 0.00360 22 O 0.00932 0.08013 0.20160 23 O -0.00193 0.01776 -0.08263 24 O 0.00800 0.02412 0.03389 25 O -0.01440 0.02585 0.03562 26 O 0.00491 0.06572 0.05580 27 O -0.05245 -0.01790 -0.00603 28 O 0.03522 0.00163 -0.00364 29 O 0.00016 -0.00736 -0.36126 30 O -0.00024 -0.01293 0.42492 31 O -0.44835 -0.00154 -0.66507 32 O 0.44829 -0.00150 -0.66518 33 O -0.00261 -0.05197 0.05127 34 O 0.00749 0.03009 0.49623 35 O 0.03180 0.00029 -0.08005 36 O -0.03194 -0.00023 -0.07933 37 O 0.01622 -0.04693 0.03103 38 O 0.00728 0.00648 -0.09646 39 O -0.00145 -0.01249 0.06155 40 O 0.00098 -0.01787 0.06008 41 O -0.00308 0.03529 -0.07355 42 O 0.03461 0.03492 -0.00444 43 O -0.05287 0.03904 -0.01406 44 O 0.00003 -0.00106 1.43342 45 O -0.00007 -0.00266 1.42462 46 O 0.00003 0.00689 1.41391 47 Ru 0.00011 -0.00027 1.65114 48 Ru 0.00009 0.00729 -2.40197 49 Ru 0.00016 -0.03481 -0.29471 50 Ru -0.00089 -0.06102 -0.26037 51 Ru -0.00212 -0.02973 0.00677 52 Ru 0.00078 0.06476 0.10432 53 Ru -0.00519 0.03113 0.01175 54 Ru -0.00490 0.02871 -0.02436 55 Ru 0.00015 -0.00028 1.63289 56 Ru 0.00036 0.01092 -2.35385 57 Ru -0.00104 -0.14678 -0.08266 58 Ru -0.00179 0.04911 -0.31431 59 Ru -0.00153 0.00107 0.17811 60 Ru -0.00227 -0.03964 0.09310 61 Ru -0.00114 0.02081 0.03394 62 Ru 0.00012 0.00132 1.64712 63 Ru -0.00001 -0.02026 -2.39640 64 Ru 0.00055 0.12975 -0.04812 65 Ru -0.00114 0.02645 -0.21876 66 Ru -0.00262 0.00489 0.08415 67 Ru -0.00540 -0.02094 0.01353 68 O 0.00233 -0.11759 0.00396 69 O -0.06829 0.00117 0.05805 70 Ti -0.00063 0.06456 0.02309 71 Ti 0.00065 -0.01492 0.13496 72 Ti 0.00089 -0.04945 0.05636 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti 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 3.197500 -0.007969 20.140561 ( 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 -0.004840 0.064733 23.404664 ( 0.0000, 0.0000, 0.0000) 9 O 3.198011 -0.013406 22.803847 ( 0.0000, 0.0000, 0.0000) 10 O 1.247683 1.543799 21.411540 ( 0.0000, 0.0000, 0.0000) 11 O 5.148735 1.543757 21.408960 ( 0.0000, 0.0000, 0.0000) 12 O 0.000860 0.012502 25.983615 ( 0.0000, 0.0000, 0.0000) 13 O 4.407052 1.604579 24.752590 ( 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 3.197743 3.079181 20.147553 ( 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 -0.002697 3.108179 23.393346 ( 0.0000, 0.0000, 0.0000) 23 O 3.201635 3.116130 22.633524 ( 0.0000, 0.0000, 0.0000) 24 O 1.253367 4.652091 21.382134 ( 0.0000, 0.0000, 0.0000) 25 O 5.144847 4.653131 21.377631 ( 0.0000, 0.0000, 0.0000) 26 O -0.000834 3.118500 25.725404 ( 0.0000, 0.0000, 0.0000) 27 O 4.383335 4.675147 24.805988 ( 0.0000, 0.0000, 0.0000) 28 O 2.010269 4.673683 24.801324 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198084 6.246000 20.152124 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002770 6.095255 23.386430 ( 0.0000, 0.0000, 0.0000) 38 O 3.202373 6.201843 22.629435 ( 0.0000, 0.0000, 0.0000) 39 O 1.241967 7.767754 21.440107 ( 0.0000, 0.0000, 0.0000) 40 O 5.154281 7.768393 21.438296 ( 0.0000, 0.0000, 0.0000) 41 O 0.001468 6.177613 25.995593 ( 0.0000, 0.0000, 0.0000) 42 O 4.444754 7.682705 24.740361 ( 0.0000, 0.0000, 0.0000) 43 O 1.948016 7.678648 24.735628 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000074 -0.000868 21.471901 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198258 1.493510 21.393867 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196061 0.006162 24.858464 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001988 1.523413 24.708987 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000662 3.098432 21.430658 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199255 4.659248 21.317743 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000933 4.696313 24.737493 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000594 6.204358 21.454412 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198291 7.822100 21.403927 ( 0.0000, 0.0000, 0.0000) 68 O 3.190470 -0.047748 26.554324 ( 0.0000, 0.0000, 0.0000) 69 O 1.984940 1.606874 24.745220 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198310 6.243936 24.448850 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197435 3.141490 24.447579 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000245 7.777299 25.068444 ( 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 22:06:18 -2.77 +inf -532.449261 3 1 iter: 2 22:07:17 -3.53 -3.05 -532.450497 3 1 iter: 3 22:08:16 -3.69 -2.90 -532.616125 3 1 iter: 4 22:09:14 -4.02 -2.48 -532.436961 3 1 iter: 5 22:10:14 -4.74 -3.32 -532.433235 3 1 iter: 6 22:11:12 -5.08 -3.41 -532.433059 3 1 iter: 7 22:12:12 -5.10 -3.50 -532.431008 3 1 iter: 8 22:13:10 -5.44 -3.58 -532.431857 3 1 iter: 9 22:14:10 -5.41 -3.75 -532.431466 2 1 iter: 10 22:15:10 -5.45 -3.92 -532.431675 2 1 iter: 11 22:16:10 -5.77 -3.67 -532.431175 2 1 iter: 12 22:17:09 -5.86 -3.85 -532.431753 3 1 iter: 13 22:18:09 -6.03 -4.15 -532.431428 2 1 iter: 14 22:19:08 -6.41 -4.33 -532.431495 2 1 iter: 15 22:20:07 -7.09 -4.41 -532.431434 2 1 iter: 16 22:21:06 -7.09 -4.45 -532.431403 2 1 iter: 17 22:22:05 -7.05 -4.42 -532.431625 2 1 iter: 18 22:23:04 -7.07 -4.12 -532.431490 2 1 iter: 19 22:24:03 -7.25 -4.62 -532.431309 2 1 iter: 20 22:25:03 -7.76 -4.63 -532.431408 2 1 Converged after 20 iterations. Dipole moment: (-59.340427, -48.543042, -0.193470) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +430.033809 Potential: -590.540135 External: +0.000000 XC: -395.382973 Entropy (-ST): -1.550335 Local: +24.233059 -------------------------- Free energy: -533.206575 Extrapolated: -532.431408 Dipole-layer corrected work functions: 5.681188, 6.268158 eV Fermi level: -5.97467 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06613 0.47596 0 332 -6.02197 0.41072 0 333 -5.96321 0.31425 0 334 -5.89363 0.20519 1 331 -6.07481 0.48755 1 332 -5.98680 0.35352 1 333 -5.95150 0.29489 1 334 -5.90369 0.21975 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00012 0.00268 -0.36490 1 O 0.00011 0.00554 0.50234 2 O -0.45235 0.00164 -0.66336 3 O 0.45227 0.00156 -0.66337 4 O -0.00209 0.03061 0.00812 5 O 0.00492 -0.02701 0.58987 6 O 0.02270 -0.00755 -0.06487 7 O -0.02295 -0.00735 -0.06445 8 O 0.01739 0.03269 -0.01404 9 O 0.00407 -0.04688 -0.02989 10 O -0.00161 -0.00726 0.08737 11 O -0.00141 -0.00312 0.08853 12 O -0.00403 0.01947 0.03806 13 O 0.03186 -0.03186 0.02796 14 O 0.00000 0.00053 -0.30741 15 O -0.00000 0.01864 0.43515 16 O -0.45262 -0.00071 -0.66450 17 O 0.45244 -0.00071 -0.66446 18 O 0.00142 -0.02127 0.01916 19 O 0.00625 -0.07001 0.27733 20 O -0.02317 0.00369 0.00234 21 O 0.02335 0.00406 0.00382 22 O 0.01454 0.04072 0.05003 23 O -0.00123 0.01758 -0.03090 24 O -0.01214 0.00643 0.05560 25 O 0.00874 0.00927 0.06082 26 O -0.00025 0.01538 0.07922 27 O 0.03927 0.01092 0.01600 28 O -0.04867 0.02386 0.01961 29 O 0.00015 -0.01082 -0.36251 30 O -0.00026 -0.01249 0.42863 31 O -0.44805 -0.00154 -0.66523 32 O 0.44799 -0.00149 -0.66531 33 O -0.00343 -0.01889 -0.01275 34 O 0.00668 0.03242 0.50879 35 O 0.02828 0.00124 -0.07614 36 O -0.02844 0.00078 -0.07548 37 O 0.00795 -0.05969 -0.00244 38 O 0.00645 0.01022 -0.09681 39 O -0.01570 -0.01887 0.05806 40 O 0.01630 -0.02343 0.05462 41 O -0.00596 -0.01005 0.03290 42 O 0.01383 0.03268 -0.01324 43 O -0.02679 0.03938 -0.02220 44 O -0.00002 -0.00047 1.43239 45 O -0.00008 -0.00248 1.42514 46 O 0.00001 0.00566 1.41297 47 Ru 0.00009 -0.00042 1.65067 48 Ru 0.00011 0.00620 -2.39818 49 Ru -0.00006 -0.02044 -0.26367 50 Ru -0.00086 -0.05230 -0.24429 51 Ru 0.00203 -0.01638 -0.01559 52 Ru -0.00084 0.03808 0.05498 53 Ru -0.00638 0.04295 0.00306 54 Ru 0.00457 0.05628 0.02768 55 Ru 0.00015 0.00014 1.63262 56 Ru 0.00033 0.01238 -2.35008 57 Ru -0.00031 -0.14790 -0.05338 58 Ru -0.00175 0.04203 -0.29424 59 Ru -0.00129 0.01671 0.08773 60 Ru -0.00245 -0.02070 0.08008 61 Ru 0.00066 -0.02186 0.02718 62 Ru 0.00010 0.00091 1.64660 63 Ru 0.00003 -0.01997 -2.39150 64 Ru 0.00059 0.12053 -0.02868 65 Ru -0.00076 0.02589 -0.21699 66 Ru 0.00056 -0.01421 0.05538 67 Ru -0.00005 -0.01305 0.04718 68 O -0.00910 -0.10368 -0.00326 69 O -0.02671 -0.03343 0.05182 70 Ti -0.00258 0.03262 0.04017 71 Ti -0.00253 0.01367 0.10461 72 Ti -0.00217 0.00505 -0.02830 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti 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 3.197317 -0.006349 20.144270 ( 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 -0.003975 0.065214 23.405997 ( 0.0000, 0.0000, 0.0000) 9 O 3.197996 -0.015433 22.805629 ( 0.0000, 0.0000, 0.0000) 10 O 1.248772 1.541647 21.414000 ( 0.0000, 0.0000, 0.0000) 11 O 5.147369 1.541978 21.411425 ( 0.0000, 0.0000, 0.0000) 12 O 0.000947 0.012626 25.992160 ( 0.0000, 0.0000, 0.0000) 13 O 4.409024 1.605977 24.755865 ( 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 3.197883 3.078485 20.150758 ( 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 -0.001882 3.110415 23.402380 ( 0.0000, 0.0000, 0.0000) 23 O 3.201379 3.117015 22.634683 ( 0.0000, 0.0000, 0.0000) 24 O 1.254181 4.652408 21.381025 ( 0.0000, 0.0000, 0.0000) 25 O 5.143830 4.653658 21.376532 ( 0.0000, 0.0000, 0.0000) 26 O -0.000659 3.123662 25.732668 ( 0.0000, 0.0000, 0.0000) 27 O 4.380991 4.675185 24.807837 ( 0.0000, 0.0000, 0.0000) 28 O 2.012844 4.674453 24.804833 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197977 6.245951 20.155589 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001789 6.087862 23.388614 ( 0.0000, 0.0000, 0.0000) 38 O 3.202663 6.200760 22.630395 ( 0.0000, 0.0000, 0.0000) 39 O 1.240807 7.767430 21.446429 ( 0.0000, 0.0000, 0.0000) 40 O 5.155049 7.767864 21.444807 ( 0.0000, 0.0000, 0.0000) 41 O 0.000824 6.179794 26.000223 ( 0.0000, 0.0000, 0.0000) 42 O 4.448170 7.682553 24.738589 ( 0.0000, 0.0000, 0.0000) 43 O 1.944116 7.678562 24.734834 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000284 -0.001468 21.476489 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198147 1.494875 21.396053 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196146 0.006554 24.856533 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001824 1.526039 24.712138 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000643 3.097931 21.436182 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199188 4.658542 21.320090 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000508 4.697547 24.742654 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000459 6.203205 21.457864 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197935 7.821910 21.406350 ( 0.0000, 0.0000, 0.0000) 68 O 3.191498 -0.060904 26.551823 ( 0.0000, 0.0000, 0.0000) 69 O 1.983449 1.608294 24.750223 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198476 6.247608 24.450484 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197627 3.142580 24.451652 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000035 7.778457 25.079703 ( 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 22:27:12 -2.54 +inf -532.513323 3 1 iter: 2 22:28:11 -2.44 -2.64 -539.102044 3 1 iter: 3 22:29:11 -2.67 -1.70 -532.462132 3 1 iter: 4 22:30:10 -3.59 -3.00 -532.445284 3 1 iter: 5 22:31:10 -4.06 -3.23 -532.442954 3 1 iter: 6 22:32:10 -4.37 -3.35 -532.438161 3 1 iter: 7 22:33:09 -4.90 -3.43 -532.437803 3 1 iter: 8 22:34:08 -4.86 -3.57 -532.438015 3 1 iter: 9 22:35:07 -5.23 -3.51 -532.435950 3 1 iter: 10 22:36:07 -5.55 -3.62 -532.436211 2 1 iter: 11 22:37:06 -5.63 -3.74 -532.436460 2 1 iter: 12 22:38:05 -5.48 -3.73 -532.435443 3 1 iter: 13 22:39:04 -5.69 -4.06 -532.435862 2 1 iter: 14 22:40:03 -6.05 -4.10 -532.435799 2 1 iter: 15 22:41:02 -6.49 -4.21 -532.435845 2 1 iter: 16 22:42:02 -6.14 -4.21 -532.438178 3 1 iter: 17 22:43:01 -6.18 -3.58 -532.436126 2 1 iter: 18 22:44:00 -6.84 -4.49 -532.435964 2 1 iter: 19 22:44:59 -7.11 -4.38 -532.436184 2 1 iter: 20 22:45:59 -7.12 -4.48 -532.436022 2 1 iter: 21 22:46:58 -7.29 -4.70 -532.436053 2 1 iter: 22 22:47:57 -7.60 -4.73 -532.436062 2 1 Converged after 22 iterations. Dipole moment: (-59.487845, -47.335389, -0.194523) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +429.150196 Potential: -589.839956 External: +0.000000 XC: -395.226588 Entropy (-ST): -1.548937 Local: +24.254754 -------------------------- Free energy: -533.210531 Extrapolated: -532.436062 Dipole-layer corrected work functions: 5.680862, 6.271027 eV Fermi level: -5.97594 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06793 0.47668 0 332 -6.02299 0.41033 0 333 -5.96421 0.31379 0 334 -5.89510 0.20548 1 331 -6.07653 0.48814 1 332 -5.98850 0.35422 1 333 -5.95193 0.29351 1 334 -5.90468 0.21935 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00010 0.00335 -0.36683 1 O 0.00017 0.00555 0.50589 2 O -0.45230 0.00138 -0.66338 3 O 0.45226 0.00127 -0.66337 4 O -0.00081 -0.00397 -0.03316 5 O 0.00356 -0.03281 0.61340 6 O 0.02035 -0.00785 -0.06345 7 O -0.02064 -0.00733 -0.06322 8 O 0.01168 0.06719 0.04336 9 O 0.00157 -0.03914 -0.00877 10 O -0.02659 0.02404 0.09627 11 O 0.02312 0.02485 0.10155 12 O -0.00516 0.07396 0.02736 13 O -0.02010 -0.05415 0.01835 14 O -0.00002 0.00179 -0.30788 15 O -0.00015 0.01811 0.43930 16 O -0.45259 -0.00075 -0.66458 17 O 0.45247 -0.00074 -0.66452 18 O -0.00117 -0.01856 -0.03226 19 O 0.00587 -0.07932 0.32337 20 O -0.02581 0.00401 0.00546 21 O 0.02593 0.00413 0.00680 22 O -0.00014 0.01659 0.00830 23 O -0.00104 0.01234 0.03019 24 O -0.02851 -0.00873 0.07802 25 O 0.02802 -0.01026 0.08448 26 O -0.00078 -0.00336 0.08446 27 O 0.10511 0.02954 0.02279 28 O -0.09778 0.03503 0.03160 29 O 0.00013 -0.01404 -0.36346 30 O -0.00025 -0.01189 0.43240 31 O -0.44761 -0.00128 -0.66515 32 O 0.44758 -0.00122 -0.66519 33 O -0.00383 -0.00389 -0.06494 34 O 0.00581 0.04070 0.53137 35 O 0.02513 0.00225 -0.07088 36 O -0.02530 0.00177 -0.07050 37 O 0.00295 -0.05916 -0.02398 38 O 0.00372 0.01234 -0.07815 39 O -0.01071 -0.02505 0.04682 40 O 0.01563 -0.02764 0.03958 41 O -0.00515 -0.05754 0.10009 42 O 0.00626 0.02084 -0.02048 43 O -0.00743 0.02495 -0.02516 44 O -0.00007 0.00038 1.43291 45 O -0.00007 -0.00333 1.42661 46 O 0.00000 0.00558 1.41356 47 Ru 0.00006 0.00008 1.65132 48 Ru 0.00010 0.00571 -2.39333 49 Ru -0.00026 -0.01601 -0.22919 50 Ru -0.00061 -0.05070 -0.22650 51 Ru 0.00394 -0.00522 -0.03982 52 Ru -0.00125 0.02732 0.03268 53 Ru -0.00683 0.06342 0.01107 54 Ru 0.00895 0.02047 0.05820 55 Ru 0.00012 -0.00024 1.63337 56 Ru 0.00026 0.01296 -2.34449 57 Ru 0.00023 -0.15089 -0.02959 58 Ru -0.00153 0.03898 -0.27842 59 Ru -0.00101 0.02023 0.04533 60 Ru -0.00283 -0.01075 0.06007 61 Ru -0.00082 -0.02467 0.01508 62 Ru 0.00008 0.00074 1.64685 63 Ru 0.00003 -0.02008 -2.38559 64 Ru 0.00056 0.11897 0.00123 65 Ru -0.00028 0.02968 -0.20374 66 Ru 0.00249 -0.01970 0.03717 67 Ru 0.00457 -0.00995 0.04214 68 O -0.00857 -0.07984 0.00699 69 O 0.02549 -0.06009 0.03870 70 Ti -0.00406 0.02317 0.02862 71 Ti -0.00522 0.01667 0.05630 72 Ti -0.00780 0.04937 -0.11765 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti 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 3.197096 -0.005621 20.147930 ( 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 -0.002924 0.066819 23.410814 ( 0.0000, 0.0000, 0.0000) 9 O 3.197887 -0.018121 22.808829 ( 0.0000, 0.0000, 0.0000) 10 O 1.249474 1.539485 21.417640 ( 0.0000, 0.0000, 0.0000) 11 O 5.146263 1.540204 21.415222 ( 0.0000, 0.0000, 0.0000) 12 O 0.001033 0.014567 26.003506 ( 0.0000, 0.0000, 0.0000) 13 O 4.410260 1.606128 24.759385 ( 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 3.198021 3.077850 20.153344 ( 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 -0.001020 3.111881 23.412434 ( 0.0000, 0.0000, 0.0000) 23 O 3.201019 3.118063 22.638335 ( 0.0000, 0.0000, 0.0000) 24 O 1.254653 4.652247 21.380015 ( 0.0000, 0.0000, 0.0000) 25 O 5.143175 4.653708 21.375583 ( 0.0000, 0.0000, 0.0000) 26 O -0.000468 3.130171 25.744331 ( 0.0000, 0.0000, 0.0000) 27 O 4.381042 4.676781 24.809507 ( 0.0000, 0.0000, 0.0000) 28 O 2.013679 4.676788 24.809019 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197818 6.246648 20.158709 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000591 6.077954 23.390633 ( 0.0000, 0.0000, 0.0000) 38 O 3.202964 6.199288 22.631641 ( 0.0000, 0.0000, 0.0000) 39 O 1.238952 7.766918 21.455240 ( 0.0000, 0.0000, 0.0000) 40 O 5.156432 7.767123 21.453808 ( 0.0000, 0.0000, 0.0000) 41 O -0.000051 6.181333 26.010914 ( 0.0000, 0.0000, 0.0000) 42 O 4.452683 7.682150 24.735466 ( 0.0000, 0.0000, 0.0000) 43 O 1.939247 7.678093 24.733235 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000503 -0.001946 21.482525 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197971 1.496734 21.398530 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196228 0.007640 24.854106 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001411 1.529709 24.718667 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000624 3.097341 21.441880 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199087 4.657816 21.323888 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000085 4.699619 24.750587 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000344 6.201216 21.461782 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197582 7.821641 21.410698 ( 0.0000, 0.0000, 0.0000) 68 O 3.192897 -0.078844 26.548437 ( 0.0000, 0.0000, 0.0000) 69 O 1.982954 1.608318 24.756093 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198664 6.251958 24.453999 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197792 3.144729 24.457999 ( 0.0000, 0.0000, 0.0000) 72 Ti 0.000089 7.780993 25.091276 ( 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 22:50:06 -2.28 +inf -533.224245 3 1 iter: 2 22:51:05 -1.50 -2.14 -594.178634 3 1 iter: 3 22:52:04 -1.80 -1.28 -534.082802 34 1 iter: 4 22:53:03 -2.23 -2.07 -532.504309 3 1 iter: 5 22:54:02 -3.01 -2.94 -532.502268 3 1 iter: 6 22:55:01 -3.31 -2.83 -532.467099 3 1 iter: 7 22:56:00 -3.46 -3.14 -532.445354 3 1 iter: 8 22:56:59 -4.07 -3.07 -532.458825 3 1 iter: 9 22:57:58 -4.28 -3.01 -532.442154 3 1 iter: 10 22:58:57 -4.52 -3.49 -532.442417 3 1 iter: 11 22:59:56 -4.85 -3.43 -532.440482 2 1 iter: 12 23:00:54 -5.13 -3.61 -532.440491 2 1 iter: 13 23:01:53 -5.24 -3.67 -532.441441 2 1 iter: 14 23:02:53 -5.29 -3.72 -532.439322 3 1 iter: 15 23:03:52 -5.47 -3.80 -532.439576 2 1 iter: 16 23:04:51 -6.03 -3.83 -532.439529 2 1 iter: 17 23:05:50 -6.13 -4.00 -532.439861 2 1 iter: 18 23:06:50 -6.28 -4.27 -532.439775 2 1 iter: 19 23:07:49 -6.53 -4.14 -532.440069 2 1 iter: 20 23:08:48 -6.81 -4.37 -532.439910 2 1 iter: 21 23:09:47 -7.12 -4.33 -532.440055 2 1 iter: 22 23:10:47 -7.01 -4.48 -532.439931 2 1 iter: 23 23:11:46 -7.36 -4.67 -532.439977 2 1 iter: 24 23:12:45 -7.49 -4.62 -532.439868 2 1 Converged after 24 iterations. Dipole moment: (-59.664254, -45.830529, -0.194576) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +427.493722 Potential: -588.517586 External: +0.000000 XC: -394.923235 Entropy (-ST): -1.548773 Local: +24.281618 -------------------------- Free energy: -533.214254 Extrapolated: -532.439868 Dipole-layer corrected work functions: 5.681928, 6.272256 eV Fermi level: -5.97709 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06892 0.47647 0 332 -6.02533 0.41221 0 333 -5.96501 0.31322 0 334 -5.89651 0.20585 1 331 -6.07738 0.48775 1 332 -5.98964 0.35422 1 333 -5.95228 0.29218 1 334 -5.90560 0.21901 Gap: 0.025 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00009 0.00350 -0.36906 1 O 0.00025 0.00534 0.51077 2 O -0.45247 0.00135 -0.66591 3 O 0.45247 0.00122 -0.66589 4 O 0.00162 -0.01897 -0.04281 5 O 0.00206 -0.04012 0.64945 6 O 0.01777 -0.00849 -0.06272 7 O -0.01811 -0.00766 -0.06273 8 O 0.00381 0.06658 0.04673 9 O -0.00081 -0.02943 -0.01537 10 O -0.04103 0.05150 0.09632 11 O 0.03962 0.04676 0.10626 12 O -0.00198 0.07861 -0.00843 13 O -0.05726 -0.04722 0.02336 14 O -0.00005 0.00266 -0.30890 15 O -0.00030 0.01860 0.44507 16 O -0.45257 -0.00056 -0.66706 17 O 0.45251 -0.00053 -0.66698 18 O -0.00394 -0.01004 -0.05603 19 O 0.00540 -0.09019 0.37032 20 O -0.02817 0.00482 0.00771 21 O 0.02823 0.00468 0.00883 22 O -0.00162 0.00000 -0.06464 23 O -0.00276 0.01087 0.09245 24 O -0.03086 -0.02288 0.10300 25 O 0.03213 -0.02903 0.11014 26 O -0.00051 -0.04417 0.05666 27 O 0.10674 0.02682 0.02858 28 O -0.09762 0.02502 0.02308 29 O 0.00009 -0.01672 -0.36540 30 O -0.00020 -0.01127 0.43805 31 O -0.44743 -0.00145 -0.66742 32 O 0.44742 -0.00139 -0.66742 33 O -0.00354 -0.00858 -0.09094 34 O 0.00484 0.04987 0.55970 35 O 0.02273 0.00307 -0.06877 36 O -0.02295 0.00256 -0.06877 37 O -0.00315 -0.02041 -0.05615 38 O -0.00037 0.01748 -0.03287 39 O 0.03038 -0.03120 0.03808 40 O -0.02293 -0.03457 0.03073 41 O -0.00433 -0.08611 0.06520 42 O 0.00019 -0.00021 -0.01698 43 O 0.02292 0.00750 -0.00782 44 O -0.00011 0.00072 1.42985 45 O -0.00007 -0.00337 1.42429 46 O -0.00000 0.00549 1.41007 47 Ru 0.00002 -0.00003 1.64884 48 Ru 0.00008 0.00591 -2.39546 49 Ru -0.00060 -0.01470 -0.19371 50 Ru -0.00028 -0.04959 -0.20769 51 Ru 0.00520 0.00306 -0.04921 52 Ru -0.00125 0.00658 0.00250 53 Ru -0.00420 0.06341 0.00161 54 Ru 0.00882 -0.00457 0.07899 55 Ru 0.00008 0.00032 1.63094 56 Ru 0.00017 0.01412 -2.34794 57 Ru 0.00085 -0.15395 -0.00977 58 Ru -0.00126 0.03688 -0.26297 59 Ru -0.00174 0.02160 0.01084 60 Ru -0.00229 0.00365 0.01546 61 Ru -0.00374 -0.01340 0.00410 62 Ru 0.00005 0.00025 1.64369 63 Ru 0.00000 -0.02179 -2.38755 64 Ru 0.00039 0.11792 0.03074 65 Ru 0.00029 0.03411 -0.18894 66 Ru 0.00417 -0.01942 0.02143 67 Ru 0.00831 -0.00740 0.01972 68 O 0.00741 -0.06703 0.04987 69 O 0.05764 -0.05448 0.02665 70 Ti -0.00394 0.01857 -0.01568 71 Ti -0.00442 0.03003 -0.00766 72 Ti -0.01190 0.08525 -0.13078 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti 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 3.197021 -0.005282 20.149384 ( 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 -0.002277 0.068161 23.413365 ( 0.0000, 0.0000, 0.0000) 9 O 3.197906 -0.020257 22.809224 ( 0.0000, 0.0000, 0.0000) 10 O 1.249177 1.539259 21.421490 ( 0.0000, 0.0000, 0.0000) 11 O 5.146359 1.540099 21.419326 ( 0.0000, 0.0000, 0.0000) 12 O 0.001009 0.016401 26.007360 ( 0.0000, 0.0000, 0.0000) 13 O 4.410080 1.604657 24.760662 ( 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 3.198047 3.077495 20.154061 ( 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 -0.000621 3.112446 23.416539 ( 0.0000, 0.0000, 0.0000) 23 O 3.200791 3.118779 22.642335 ( 0.0000, 0.0000, 0.0000) 24 O 1.254217 4.651816 21.381914 ( 0.0000, 0.0000, 0.0000) 25 O 5.143514 4.653283 21.377670 ( 0.0000, 0.0000, 0.0000) 26 O -0.000381 3.132724 25.751556 ( 0.0000, 0.0000, 0.0000) 27 O 4.383189 4.678450 24.809440 ( 0.0000, 0.0000, 0.0000) 28 O 2.011992 4.678817 24.809806 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197669 6.246332 20.158831 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000064 6.073931 23.390517 ( 0.0000, 0.0000, 0.0000) 38 O 3.203114 6.199135 22.631174 ( 0.0000, 0.0000, 0.0000) 39 O 1.238640 7.766127 21.460178 ( 0.0000, 0.0000, 0.0000) 40 O 5.156672 7.766126 21.458706 ( 0.0000, 0.0000, 0.0000) 41 O -0.000483 6.180875 26.017104 ( 0.0000, 0.0000, 0.0000) 42 O 4.454643 7.682323 24.733538 ( 0.0000, 0.0000, 0.0000) 43 O 1.937421 7.678439 24.732014 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000493 -0.002179 21.484419 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197884 1.498092 21.400402 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196128 0.009067 24.853594 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001090 1.531717 24.723083 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000578 3.097433 21.445343 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198993 4.657325 21.326920 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000285 4.700590 24.754837 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000361 6.199945 21.463971 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197561 7.821292 21.413390 ( 0.0000, 0.0000, 0.0000) 68 O 3.193585 -0.088322 26.548059 ( 0.0000, 0.0000, 0.0000) 69 O 1.983454 1.606637 24.758572 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198650 6.254399 24.455651 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197758 3.146358 24.462511 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000085 7.782960 25.092639 ( 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 23:14:53 -2.84 +inf -532.465493 3 1 iter: 2 23:15:53 -2.88 -2.87 -534.606119 3 1 iter: 3 23:16:52 -3.10 -1.94 -532.459365 3 1 iter: 4 23:17:52 -4.01 -3.01 -532.446341 3 1 iter: 5 23:18:51 -4.60 -3.45 -532.446575 3 1 iter: 6 23:19:50 -4.85 -3.48 -532.444060 3 1 iter: 7 23:20:50 -5.22 -3.50 -532.444028 3 1 iter: 8 23:21:49 -5.22 -3.75 -532.444051 3 1 iter: 9 23:22:48 -5.70 -3.75 -532.443255 2 1 iter: 10 23:23:47 -5.89 -3.80 -532.443531 2 1 iter: 11 23:24:46 -6.03 -3.83 -532.443743 2 1 iter: 12 23:25:45 -5.81 -3.98 -532.442941 3 1 iter: 13 23:26:44 -6.05 -4.33 -532.442894 2 1 iter: 14 23:27:43 -6.44 -3.95 -532.443021 2 1 iter: 15 23:28:42 -6.69 -4.39 -532.443142 2 1 iter: 16 23:29:41 -7.04 -4.50 -532.443186 2 1 iter: 17 23:30:40 -7.04 -4.61 -532.443315 2 1 iter: 18 23:31:39 -7.48 -4.64 -532.443236 2 1 Converged after 18 iterations. Dipole moment: (-59.749153, -45.126741, -0.195077) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +426.401502 Potential: -587.635989 External: +0.000000 XC: -394.729096 Entropy (-ST): -1.549485 Local: +24.295091 -------------------------- Free energy: -533.217978 Extrapolated: -532.443236 Dipole-layer corrected work functions: 5.681050, 6.272896 eV Fermi level: -5.97697 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06904 0.47678 0 332 -6.02595 0.41337 0 333 -5.96428 0.31220 0 334 -5.89664 0.20621 1 331 -6.07745 0.48799 1 332 -5.98978 0.35464 1 333 -5.95215 0.29217 1 334 -5.90484 0.21806 Gap: 0.025 eV Transition (v -> c): (s=0, k=2, n=332, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00007 0.00380 -0.37036 1 O 0.00028 0.00533 0.51280 2 O -0.45301 0.00135 -0.66316 3 O 0.45303 0.00120 -0.66312 4 O 0.00344 -0.01698 -0.02565 5 O 0.00127 -0.04320 0.67272 6 O 0.01678 -0.00901 -0.06233 7 O -0.01710 -0.00805 -0.06251 8 O -0.00145 0.05163 0.05593 9 O -0.00224 -0.02226 -0.01402 10 O -0.03212 0.05447 0.06739 11 O 0.03458 0.04563 0.07817 12 O -0.00149 0.03831 -0.04817 13 O -0.05811 -0.01844 0.03700 14 O -0.00004 0.00256 -0.30973 15 O -0.00034 0.01887 0.44712 16 O -0.45304 -0.00057 -0.66428 17 O 0.45300 -0.00055 -0.66419 18 O -0.00494 0.00044 -0.04104 19 O 0.00492 -0.09509 0.39904 20 O -0.02908 0.00452 0.00792 21 O 0.02910 0.00420 0.00880 22 O -0.00113 -0.00808 -0.06230 23 O -0.00839 0.00598 0.12031 24 O -0.01027 -0.03474 0.09613 25 O 0.01298 -0.03782 0.10497 26 O 0.00034 -0.07114 0.02506 27 O 0.04321 0.01388 0.03793 28 O -0.03679 0.01030 0.02737 29 O 0.00006 -0.01778 -0.36608 30 O -0.00012 -0.01119 0.43989 31 O -0.44783 -0.00142 -0.66460 32 O 0.44784 -0.00135 -0.66458 33 O -0.00220 -0.00911 -0.06833 34 O 0.00451 0.05232 0.57973 35 O 0.02151 0.00402 -0.06641 36 O -0.02176 0.00354 -0.06678 37 O -0.00376 -0.01141 -0.02879 38 O -0.00118 0.01593 0.01966 39 O 0.03928 -0.01317 0.01764 40 O -0.03268 -0.01791 0.01368 41 O -0.00403 -0.04405 -0.00526 42 O -0.00917 -0.01426 -0.00814 43 O 0.03700 -0.00423 0.00402 44 O -0.00013 0.00155 1.42964 45 O -0.00006 -0.00373 1.42477 46 O -0.00000 0.00539 1.40993 47 Ru 0.00002 0.00011 1.65392 48 Ru 0.00007 0.00510 -2.39208 49 Ru -0.00065 -0.01433 -0.17217 50 Ru -0.00016 -0.04633 -0.19790 51 Ru 0.00326 0.00406 -0.03655 52 Ru -0.00052 -0.00931 -0.01217 53 Ru 0.00209 0.04165 0.03937 54 Ru 0.00404 -0.01643 0.06743 55 Ru 0.00006 0.00041 1.63603 56 Ru 0.00010 0.01519 -2.34560 57 Ru 0.00107 -0.15508 0.00184 58 Ru -0.00111 0.03602 -0.25496 59 Ru -0.00173 0.00685 -0.00832 60 Ru -0.00129 0.00624 -0.03226 61 Ru -0.00470 0.00565 -0.00079 62 Ru 0.00005 0.00003 1.64840 63 Ru -0.00002 -0.02221 -2.38406 64 Ru 0.00014 0.11557 0.04131 65 Ru 0.00038 0.03339 -0.18073 66 Ru 0.00425 -0.00378 -0.00181 67 Ru 0.00839 -0.00525 -0.02224 68 O 0.01660 -0.06901 0.05331 69 O 0.05766 -0.02400 0.03456 70 Ti -0.00264 0.01377 -0.04738 71 Ti -0.00196 0.04752 -0.03550 72 Ti -0.00928 0.07198 -0.06537 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti Ru O 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 3.197047 -0.005024 20.150050 ( 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 -0.001682 0.070509 23.416143 ( 0.0000, 0.0000, 0.0000) 9 O 3.197932 -0.022893 22.808439 ( 0.0000, 0.0000, 0.0000) 10 O 1.248152 1.540474 21.426881 ( 0.0000, 0.0000, 0.0000) 11 O 5.147299 1.541214 21.425187 ( 0.0000, 0.0000, 0.0000) 12 O 0.000893 0.018665 26.008418 ( 0.0000, 0.0000, 0.0000) 13 O 4.408834 1.602603 24.762464 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197955 3.077104 20.153906 ( 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 -0.000328 3.113000 23.418724 ( 0.0000, 0.0000, 0.0000) 23 O 3.200392 3.119592 22.648075 ( 0.0000, 0.0000, 0.0000) 24 O 1.253519 4.650678 21.386549 ( 0.0000, 0.0000, 0.0000) 25 O 5.144170 4.652098 21.382742 ( 0.0000, 0.0000, 0.0000) 26 O -0.000300 3.132876 25.758000 ( 0.0000, 0.0000, 0.0000) 27 O 4.386142 4.680171 24.810015 ( 0.0000, 0.0000, 0.0000) 28 O 2.009397 4.680828 24.810619 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197474 6.245422 20.157096 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000282 6.070777 23.389702 ( 0.0000, 0.0000, 0.0000) 38 O 3.203260 6.199679 22.630180 ( 0.0000, 0.0000, 0.0000) 39 O 1.239376 7.765083 21.464480 ( 0.0000, 0.0000, 0.0000) 40 O 5.156095 7.764756 21.462832 ( 0.0000, 0.0000, 0.0000) 41 O -0.000908 6.179484 26.021224 ( 0.0000, 0.0000, 0.0000) 42 O 4.455751 7.682535 24.731874 ( 0.0000, 0.0000, 0.0000) 43 O 1.936964 7.679123 24.730966 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000374 -0.002424 21.484508 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197815 1.499269 21.402172 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196034 0.011443 24.854886 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000752 1.533237 24.727890 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000489 3.097808 21.448646 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198870 4.656842 21.329201 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000284 4.701296 24.758024 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000488 6.198911 21.465972 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197769 7.820773 21.415038 ( 0.0000, 0.0000, 0.0000) 68 O 3.194358 -0.097401 26.549255 ( 0.0000, 0.0000, 0.0000) 69 O 1.984936 1.604258 24.761359 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198532 6.256740 24.455938 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197646 3.148908 24.466299 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000482 7.785839 25.090836 ( 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 23:33:47 -2.83 +inf -532.569748 3 1 iter: 2 23:34:47 -2.31 -2.53 -543.737768 3 1 iter: 3 23:35:46 -2.49 -1.60 -532.476525 3 1 iter: 4 23:36:45 -3.39 -2.94 -532.458816 3 1 iter: 5 23:37:44 -3.76 -3.25 -532.449564 3 1 iter: 6 23:38:44 -4.25 -3.38 -532.449169 3 1 iter: 7 23:39:44 -4.71 -3.50 -532.447602 2 1 iter: 8 23:40:43 -4.94 -3.62 -532.447918 3 1 iter: 9 23:41:43 -5.24 -3.66 -532.446506 2 1 iter: 10 23:42:42 -5.32 -3.86 -532.446079 3 1 iter: 11 23:43:42 -5.63 -3.76 -532.446351 2 1 iter: 12 23:44:41 -5.74 -4.11 -532.446128 2 1 iter: 13 23:45:41 -6.11 -3.89 -532.445978 2 1 iter: 14 23:46:40 -6.38 -4.23 -532.446678 2 1 iter: 15 23:47:39 -6.95 -4.35 -532.446357 2 1 iter: 16 23:48:39 -7.14 -4.48 -532.446326 2 1 iter: 17 23:49:38 -7.27 -4.43 -532.446473 2 1 iter: 18 23:50:37 -7.46 -4.49 -532.446399 2 1 Converged after 18 iterations. Dipole moment: (-59.801129, -44.564653, -0.194130) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +425.600805 Potential: -586.986470 External: +0.000000 XC: -394.587943 Entropy (-ST): -1.550638 Local: +24.302527 -------------------------- Free energy: -533.221719 Extrapolated: -532.446399 Dipole-layer corrected work functions: 5.681335, 6.270310 eV Fermi level: -5.97582 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06749 0.47625 0 332 -6.02676 0.41643 0 333 -5.96261 0.31135 0 334 -5.89538 0.20606 1 331 -6.07591 0.48749 1 332 -5.98855 0.35451 1 333 -5.95114 0.29241 1 334 -5.90275 0.21669 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00004 0.00411 -0.37100 1 O 0.00029 0.00477 0.51345 2 O -0.45346 0.00121 -0.66336 3 O 0.45348 0.00109 -0.66331 4 O 0.00408 -0.00604 0.00258 5 O 0.00102 -0.04360 0.69106 6 O 0.01655 -0.00944 -0.06317 7 O -0.01686 -0.00866 -0.06355 8 O -0.00500 0.01916 0.04764 9 O -0.00291 -0.01361 -0.00548 10 O -0.00195 0.03276 0.00946 11 O 0.00548 0.02374 0.01708 12 O -0.00157 -0.01341 -0.04633 13 O -0.03204 0.01852 0.04749 14 O -0.00002 0.00201 -0.31017 15 O -0.00028 0.01922 0.44714 16 O -0.45329 -0.00047 -0.66435 17 O 0.45327 -0.00045 -0.66425 18 O -0.00384 0.01208 -0.00710 19 O 0.00404 -0.09459 0.42819 20 O -0.02823 0.00334 0.00592 21 O 0.02820 0.00297 0.00636 22 O -0.00104 -0.01321 -0.01932 23 O -0.01343 -0.00913 0.10121 24 O 0.02064 -0.04386 0.05248 25 O -0.01912 -0.04399 0.06885 26 O 0.00102 -0.05706 -0.02778 27 O -0.04423 -0.00105 0.03128 28 O 0.04590 -0.00471 0.02222 29 O 0.00003 -0.01797 -0.36669 30 O 0.00002 -0.01090 0.43929 31 O -0.44807 -0.00138 -0.66470 32 O 0.44810 -0.00131 -0.66466 33 O 0.00059 -0.00951 -0.01461 34 O 0.00450 0.04899 0.60216 35 O 0.02085 0.00525 -0.06660 36 O -0.02118 0.00493 -0.06720 37 O -0.00396 0.00484 0.01825 38 O -0.00102 0.00859 0.05825 39 O 0.02462 0.01760 -0.02018 40 O -0.01573 0.01624 -0.01906 41 O -0.00211 0.04500 -0.08036 42 O -0.01302 -0.01958 0.00177 43 O 0.02812 -0.01097 0.01159 44 O -0.00012 0.00238 1.42659 45 O -0.00004 -0.00431 1.42291 46 O 0.00001 0.00567 1.40735 47 Ru 0.00002 -0.00006 1.65477 48 Ru 0.00005 0.00359 -2.39587 49 Ru -0.00077 -0.01253 -0.16298 50 Ru -0.00005 -0.04104 -0.19522 51 Ru 0.00192 0.00031 0.02219 52 Ru 0.00081 -0.01717 -0.01814 53 Ru 0.00975 -0.00730 0.05258 54 Ru -0.00202 -0.00508 0.01589 55 Ru 0.00006 0.00051 1.63688 56 Ru 0.00001 0.01700 -2.35077 57 Ru 0.00102 -0.15657 0.00225 58 Ru -0.00099 0.03495 -0.25034 59 Ru -0.00075 -0.00544 -0.01537 60 Ru 0.00061 0.00678 -0.06208 61 Ru -0.00344 0.01020 0.00664 62 Ru 0.00006 0.00012 1.64893 63 Ru -0.00006 -0.02254 -2.38846 64 Ru -0.00037 0.11162 0.03173 65 Ru 0.00036 0.03004 -0.18080 66 Ru 0.00343 0.00551 -0.01025 67 Ru 0.00498 -0.00961 -0.04515 68 O 0.01728 -0.01970 0.04015 69 O 0.03145 0.01414 0.04068 70 Ti -0.00114 0.00866 -0.05621 71 Ti 0.00207 0.07593 -0.02435 72 Ti 0.00073 0.02107 0.01255 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti Ru O 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 3.197151 -0.004932 20.149468 ( 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 -0.001726 0.071314 23.416149 ( 0.0000, 0.0000, 0.0000) 9 O 3.197954 -0.023470 22.807183 ( 0.0000, 0.0000, 0.0000) 10 O 1.247681 1.541766 21.428205 ( 0.0000, 0.0000, 0.0000) 11 O 5.147866 1.542298 21.426710 ( 0.0000, 0.0000, 0.0000) 12 O 0.000781 0.018827 26.005698 ( 0.0000, 0.0000, 0.0000) 13 O 4.407934 1.602202 24.763084 ( 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 3.197848 3.077129 20.153307 ( 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 -0.000458 3.113042 23.417373 ( 0.0000, 0.0000, 0.0000) 23 O 3.200173 3.119525 22.649901 ( 0.0000, 0.0000, 0.0000) 24 O 1.253450 4.649829 21.389193 ( 0.0000, 0.0000, 0.0000) 25 O 5.144264 4.651186 21.385783 ( 0.0000, 0.0000, 0.0000) 26 O -0.000302 3.130779 25.756817 ( 0.0000, 0.0000, 0.0000) 27 O 4.386415 4.680174 24.810482 ( 0.0000, 0.0000, 0.0000) 28 O 2.008979 4.680771 24.810460 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197445 6.244685 20.155576 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000088 6.071915 23.389329 ( 0.0000, 0.0000, 0.0000) 38 O 3.203264 6.200388 22.629792 ( 0.0000, 0.0000, 0.0000) 39 O 1.240292 7.765035 21.463511 ( 0.0000, 0.0000, 0.0000) 40 O 5.155499 7.764638 21.461745 ( 0.0000, 0.0000, 0.0000) 41 O -0.000878 6.179349 26.018559 ( 0.0000, 0.0000, 0.0000) 42 O 4.454879 7.682631 24.732174 ( 0.0000, 0.0000, 0.0000) 43 O 1.938202 7.679536 24.731121 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000244 -0.002491 21.483269 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197847 1.499138 21.402189 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196086 0.012023 24.856635 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000763 1.532882 24.727725 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000454 3.098107 21.448719 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198852 4.656839 21.328425 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000088 4.700859 24.757061 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000600 6.199108 21.465923 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197981 7.820470 21.413955 ( 0.0000, 0.0000, 0.0000) 68 O 3.194396 -0.096323 26.550938 ( 0.0000, 0.0000, 0.0000) 69 O 1.985737 1.603713 24.761742 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198416 6.256753 24.454416 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197588 3.150210 24.465877 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000620 7.786377 25.087593 ( 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 23:52:46 -3.56 +inf -532.497105 3 1 iter: 2 23:53:45 -2.85 -2.79 -536.267040 3 1 iter: 3 23:54:45 -3.06 -1.80 -532.461861 3 1 iter: 4 23:55:44 -3.70 -3.09 -532.448639 3 1 iter: 5 23:56:44 -4.28 -3.60 -532.449579 3 1 iter: 6 23:57:43 -4.89 -3.80 -532.448178 3 1 iter: 7 23:58:42 -5.26 -3.95 -532.447683 2 1 iter: 8 23:59:42 -5.45 -3.97 -532.448423 2 1 iter: 9 00:00:41 -5.87 -3.95 -532.447878 2 1 iter: 10 00:01:41 -6.03 -4.18 -532.448166 2 1 iter: 11 00:02:40 -6.31 -4.07 -532.447560 2 1 iter: 12 00:03:40 -6.38 -4.20 -532.448107 2 1 iter: 13 00:04:39 -6.44 -4.32 -532.447769 2 1 iter: 14 00:05:38 -6.88 -4.65 -532.447797 2 1 iter: 15 00:06:38 -7.07 -4.57 -532.447823 2 1 iter: 16 00:07:37 -7.30 -4.79 -532.447858 2 1 iter: 17 00:08:36 -7.90 -4.87 -532.447812 2 1 Converged after 17 iterations. Dipole moment: (-59.770256, -44.695751, -0.193388) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +426.011640 Potential: -587.324612 External: +0.000000 XC: -394.656322 Entropy (-ST): -1.550812 Local: +24.296888 -------------------------- Free energy: -533.223219 Extrapolated: -532.447812 Dipole-layer corrected work functions: 5.681453, 6.268176 eV Fermi level: -5.97481 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06638 0.47610 0 332 -6.02659 0.41776 0 333 -5.96165 0.31142 0 334 -5.89405 0.20560 1 331 -6.07484 0.48741 1 332 -5.98743 0.35433 1 333 -5.95030 0.29268 1 334 -5.90143 0.21623 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.00427 -0.36987 1 O 0.00026 0.00459 0.51349 2 O -0.45342 0.00131 -0.66384 3 O 0.45341 0.00122 -0.66380 4 O 0.00328 -0.00105 0.00848 5 O 0.00150 -0.04067 0.68960 6 O 0.01722 -0.00907 -0.06318 7 O -0.01750 -0.00857 -0.06353 8 O -0.00464 -0.00137 0.03225 9 O -0.00164 -0.01767 -0.00300 10 O 0.00502 0.01727 -0.00487 11 O -0.00340 0.01199 0.00075 12 O -0.00214 -0.00931 -0.02220 13 O -0.01775 0.01166 0.04528 14 O -0.00001 0.00125 -0.30912 15 O -0.00019 0.01930 0.44657 16 O -0.45315 -0.00051 -0.66482 17 O 0.45313 -0.00050 -0.66473 18 O -0.00212 0.00969 0.00351 19 O 0.00356 -0.08986 0.42458 20 O -0.02680 0.00254 0.00522 21 O 0.02679 0.00232 0.00547 22 O -0.00080 -0.01295 -0.00146 23 O -0.01246 -0.00806 0.06251 24 O 0.02474 -0.04058 0.02873 25 O -0.02333 -0.04352 0.04455 26 O 0.00123 -0.03550 -0.01262 27 O -0.04168 -0.00070 0.02569 28 O 0.04155 -0.00230 0.01915 29 O 0.00003 -0.01704 -0.36562 30 O 0.00008 -0.01106 0.43753 31 O -0.44794 -0.00145 -0.66527 32 O 0.44796 -0.00139 -0.66523 33 O 0.00156 -0.00970 -0.00248 34 O 0.00472 0.04283 0.60200 35 O 0.02109 0.00539 -0.06647 36 O -0.02143 0.00514 -0.06694 37 O -0.00285 0.00806 0.01879 38 O -0.00032 0.00651 0.03548 39 O 0.01582 0.01570 -0.01511 40 O -0.00725 0.01302 -0.01453 41 O -0.00196 0.04219 -0.06769 42 O -0.00184 -0.01691 -0.00446 43 O 0.01233 -0.00913 0.00304 44 O -0.00009 0.00275 1.42864 45 O -0.00003 -0.00436 1.42495 46 O 0.00002 0.00540 1.40958 47 Ru 0.00003 0.00006 1.65432 48 Ru 0.00004 0.00311 -2.39619 49 Ru -0.00076 -0.01084 -0.17062 50 Ru -0.00011 -0.03873 -0.19868 51 Ru 0.00240 0.00549 0.04865 52 Ru 0.00073 -0.01299 -0.00762 53 Ru 0.00870 -0.01351 0.03475 54 Ru -0.00229 -0.00887 -0.00573 55 Ru 0.00006 0.00059 1.63648 56 Ru 0.00000 0.01742 -2.35153 57 Ru 0.00070 -0.15681 -0.00363 58 Ru -0.00100 0.03449 -0.25160 59 Ru 0.00004 -0.00845 0.00176 60 Ru 0.00067 0.00240 -0.03524 61 Ru -0.00180 0.00775 0.00622 62 Ru 0.00006 -0.00003 1.64853 63 Ru -0.00006 -0.02231 -2.38883 64 Ru -0.00068 0.10968 0.01939 65 Ru 0.00016 0.02750 -0.18502 66 Ru 0.00235 -0.00246 0.00669 67 Ru 0.00292 -0.00730 -0.02228 68 O 0.01562 -0.03425 0.02916 69 O 0.01771 0.00737 0.03995 70 Ti -0.00120 0.01329 -0.03007 71 Ti 0.00245 0.06938 0.00025 72 Ti 0.00405 0.00465 0.01329 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti Ru O 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 3.197337 -0.004499 20.149945 ( 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 -0.001457 0.073854 23.419039 ( 0.0000, 0.0000, 0.0000) 9 O 3.197891 -0.026284 22.806135 ( 0.0000, 0.0000, 0.0000) 10 O 1.246998 1.543930 21.432607 ( 0.0000, 0.0000, 0.0000) 11 O 5.148580 1.544104 21.431737 ( 0.0000, 0.0000, 0.0000) 12 O 0.000562 0.020269 26.005452 ( 0.0000, 0.0000, 0.0000) 13 O 4.406124 1.601772 24.767363 ( 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 3.197631 3.076982 20.153105 ( 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 -0.000343 3.113636 23.418808 ( 0.0000, 0.0000, 0.0000) 23 O 3.199297 3.119788 22.656293 ( 0.0000, 0.0000, 0.0000) 24 O 1.254030 4.647098 21.394805 ( 0.0000, 0.0000, 0.0000) 25 O 5.143696 4.648290 21.392565 ( 0.0000, 0.0000, 0.0000) 26 O -0.000188 3.128534 25.759446 ( 0.0000, 0.0000, 0.0000) 27 O 4.386335 4.680739 24.813364 ( 0.0000, 0.0000, 0.0000) 28 O 2.009169 4.681508 24.813072 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197346 6.243335 20.153505 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000167 6.069609 23.389572 ( 0.0000, 0.0000, 0.0000) 38 O 3.203398 6.201311 22.630095 ( 0.0000, 0.0000, 0.0000) 39 O 1.241907 7.764829 21.465441 ( 0.0000, 0.0000, 0.0000) 40 O 5.154518 7.764093 21.463495 ( 0.0000, 0.0000, 0.0000) 41 O -0.001299 6.180060 26.016531 ( 0.0000, 0.0000, 0.0000) 42 O 4.455312 7.682138 24.731241 ( 0.0000, 0.0000, 0.0000) 43 O 1.938753 7.679855 24.730873 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000012 -0.002651 21.484563 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197836 1.499340 21.403046 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196414 0.013700 24.859468 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000615 1.533445 24.730324 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000373 3.098335 21.451597 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198778 4.656612 21.327722 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000086 4.700970 24.758617 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000833 6.198419 21.468105 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198333 7.819610 21.413380 ( 0.0000, 0.0000, 0.0000) 68 O 3.195572 -0.103666 26.553529 ( 0.0000, 0.0000, 0.0000) 69 O 1.987676 1.602823 24.766446 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198241 6.259159 24.452223 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197607 3.155352 24.467387 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000781 7.789218 25.086912 ( 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 00:10:45 -2.93 +inf -532.528192 3 1 iter: 2 00:11:44 -2.58 -2.68 -538.874470 3 1 iter: 3 00:12:43 -2.86 -1.70 -532.483589 3 1 iter: 4 00:13:42 -3.48 -2.83 -532.450402 3 1 iter: 5 00:14:41 -4.02 -3.43 -532.451488 3 1 iter: 6 00:15:41 -4.53 -3.49 -532.449517 3 1 iter: 7 00:16:40 -4.96 -3.66 -532.449512 2 1 iter: 8 00:17:39 -4.98 -3.64 -532.450628 2 1 iter: 9 00:18:39 -5.59 -3.63 -532.449974 2 1 iter: 10 00:19:38 -5.55 -3.84 -532.449226 3 1 iter: 11 00:20:37 -5.63 -3.79 -532.449517 2 1 iter: 12 00:21:36 -5.98 -4.15 -532.449527 2 1 iter: 13 00:22:35 -6.36 -4.37 -532.449572 2 1 iter: 14 00:23:34 -6.62 -4.37 -532.449649 2 1 iter: 15 00:24:33 -7.08 -4.50 -532.449625 2 1 iter: 16 00:25:33 -7.18 -4.59 -532.449594 2 1 iter: 17 00:26:32 -7.19 -4.67 -532.449708 2 1 iter: 18 00:27:31 -7.40 -4.69 -532.449545 2 1 iter: 19 00:28:30 -7.74 -4.72 -532.449619 2 1 Converged after 19 iterations. Dipole moment: (-59.775949, -44.200872, -0.192593) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +425.994853 Potential: -587.315893 External: +0.000000 XC: -394.661058 Entropy (-ST): -1.550415 Local: +24.307686 -------------------------- Free energy: -533.224827 Extrapolated: -532.449619 Dipole-layer corrected work functions: 5.681944, 6.266254 eV Fermi level: -5.97410 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06535 0.47567 0 332 -6.02828 0.42149 0 333 -5.96110 0.31169 0 334 -5.89283 0.20488 1 331 -6.07388 0.48708 1 332 -5.98653 0.35402 1 333 -5.94942 0.29240 1 334 -5.89987 0.21500 Gap: 0.025 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00005 0.00482 -0.37125 1 O 0.00021 0.00423 0.51345 2 O -0.45369 0.00147 -0.66473 3 O 0.45366 0.00143 -0.66469 4 O 0.00282 0.00455 0.02200 5 O 0.00173 -0.03865 0.70673 6 O 0.01707 -0.00890 -0.06467 7 O -0.01735 -0.00864 -0.06494 8 O -0.00503 -0.02964 0.03355 9 O -0.00047 -0.00552 0.00012 10 O 0.01327 -0.00615 -0.02912 11 O -0.01269 -0.00646 -0.02892 12 O -0.00246 -0.01272 0.00883 13 O 0.01199 0.00364 0.05281 14 O 0.00006 0.00026 -0.31008 15 O 0.00003 0.01935 0.44476 16 O -0.45316 -0.00053 -0.66575 17 O 0.45313 -0.00055 -0.66565 18 O 0.00049 0.01011 0.01417 19 O 0.00262 -0.08753 0.44060 20 O -0.02581 0.00122 0.00239 21 O 0.02572 0.00107 0.00248 22 O -0.00014 -0.01793 0.02057 23 O -0.00740 -0.00813 -0.02485 24 O 0.02668 -0.02139 -0.01135 25 O -0.03238 -0.03898 0.00101 26 O 0.00038 0.00295 -0.01961 27 O -0.03530 0.00632 0.01564 28 O 0.03300 0.00540 0.01212 29 O 0.00003 -0.01658 -0.36631 30 O 0.00023 -0.01102 0.43393 31 O -0.44789 -0.00162 -0.66611 32 O 0.44790 -0.00157 -0.66607 33 O 0.00410 -0.00885 0.01927 34 O 0.00486 0.03638 0.62138 35 O 0.02088 0.00631 -0.06590 36 O -0.02118 0.00615 -0.06630 37 O -0.00119 0.01726 0.02293 38 O -0.00178 -0.00548 0.00211 39 O -0.00535 0.02709 -0.02543 40 O 0.01429 0.02640 -0.02378 41 O -0.00145 0.04514 -0.05435 42 O 0.01324 -0.01213 -0.00420 43 O -0.01140 -0.00666 -0.00184 44 O -0.00005 0.00388 1.42662 45 O -0.00001 -0.00462 1.42395 46 O 0.00004 0.00482 1.40821 47 Ru 0.00005 0.00037 1.65336 48 Ru 0.00001 0.00184 -2.39854 49 Ru -0.00055 -0.00732 -0.16801 50 Ru -0.00004 -0.03531 -0.19660 51 Ru 0.00115 0.00669 0.06157 52 Ru -0.00002 -0.00542 0.01448 53 Ru 0.00616 -0.01662 0.04360 54 Ru -0.00290 -0.00460 -0.02248 55 Ru 0.00006 0.00078 1.63573 56 Ru -0.00007 0.01892 -2.35545 57 Ru -0.00023 -0.15698 -0.00681 58 Ru -0.00066 0.03373 -0.25150 59 Ru 0.00202 -0.01621 0.01400 60 Ru 0.00059 -0.01600 0.00949 61 Ru 0.00067 -0.00510 0.00185 62 Ru 0.00007 -0.00043 1.64734 63 Ru -0.00007 -0.02232 -2.39151 64 Ru -0.00137 0.10391 0.00231 65 Ru -0.00022 0.02470 -0.18291 66 Ru 0.00065 -0.00722 0.00647 67 Ru 0.00018 -0.00316 -0.00630 68 O 0.00612 0.00125 -0.02064 69 O -0.00779 -0.00265 0.04920 70 Ti -0.00022 0.01708 0.02373 71 Ti 0.00122 0.06537 0.05366 72 Ti 0.00863 -0.02249 0.00926 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti Ru O 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 3.197437 -0.004320 20.150641 ( 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 -0.001408 0.074604 23.421137 ( 0.0000, 0.0000, 0.0000) 9 O 3.197811 -0.027399 22.806349 ( 0.0000, 0.0000, 0.0000) 10 O 1.247013 1.544482 21.433741 ( 0.0000, 0.0000, 0.0000) 11 O 5.148555 1.544536 21.433104 ( 0.0000, 0.0000, 0.0000) 12 O 0.000472 0.020823 26.006952 ( 0.0000, 0.0000, 0.0000) 13 O 4.405706 1.602121 24.770468 ( 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 3.197556 3.077007 20.153316 ( 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 -0.000231 3.113746 23.420213 ( 0.0000, 0.0000, 0.0000) 23 O 3.198836 3.119808 22.658093 ( 0.0000, 0.0000, 0.0000) 24 O 1.254806 4.645752 21.396295 ( 0.0000, 0.0000, 0.0000) 25 O 5.142819 4.646594 21.394670 ( 0.0000, 0.0000, 0.0000) 26 O -0.000125 3.128134 25.760444 ( 0.0000, 0.0000, 0.0000) 27 O 4.385402 4.680904 24.815417 ( 0.0000, 0.0000, 0.0000) 28 O 2.010207 4.681757 24.815243 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197374 6.242930 20.153285 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000258 6.067910 23.390244 ( 0.0000, 0.0000, 0.0000) 38 O 3.203428 6.201318 22.630644 ( 0.0000, 0.0000, 0.0000) 39 O 1.242306 7.765201 21.466292 ( 0.0000, 0.0000, 0.0000) 40 O 5.154452 7.764337 21.464337 ( 0.0000, 0.0000, 0.0000) 41 O -0.001564 6.181129 26.015438 ( 0.0000, 0.0000, 0.0000) 42 O 4.456099 7.681538 24.730724 ( 0.0000, 0.0000, 0.0000) 43 O 1.938384 7.679600 24.730851 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000058 -0.002635 21.486566 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197812 1.499274 21.403457 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196680 0.014141 24.860788 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000580 1.533721 24.731383 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000377 3.098097 21.453034 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198759 4.656300 21.327363 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000093 4.701006 24.759616 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000919 6.197931 21.469282 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198432 7.819278 21.413145 ( 0.0000, 0.0000, 0.0000) 68 O 3.196277 -0.107632 26.553729 ( 0.0000, 0.0000, 0.0000) 69 O 1.988279 1.602909 24.769780 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198210 6.260619 24.451901 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197670 3.158448 24.468537 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000670 7.790341 25.088768 ( 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 00:30:38 -3.36 +inf -532.722888 3 1 iter: 2 00:31:38 -2.11 -2.39 -554.808980 3 1 iter: 3 00:32:37 -2.33 -1.49 -532.500046 4 1 iter: 4 00:33:37 -3.04 -2.78 -532.457238 3 1 iter: 5 00:34:36 -3.60 -3.36 -532.452520 3 1 iter: 6 00:35:36 -4.04 -3.55 -532.453689 3 1 iter: 7 00:36:35 -4.52 -3.73 -532.451441 3 1 iter: 8 00:37:34 -4.74 -3.77 -532.450745 2 1 iter: 9 00:38:34 -5.06 -4.00 -532.450834 2 1 iter: 10 00:39:33 -5.42 -4.13 -532.450596 2 1 iter: 11 00:40:33 -5.58 -4.12 -532.450661 2 1 iter: 12 00:41:32 -5.96 -4.13 -532.450442 2 1 iter: 13 00:42:32 -6.22 -4.29 -532.450513 2 1 iter: 14 00:43:31 -6.43 -4.49 -532.450455 2 1 iter: 15 00:44:30 -6.62 -4.70 -532.450645 2 1 iter: 16 00:45:30 -6.97 -4.63 -532.450522 2 1 iter: 17 00:46:29 -7.15 -4.86 -532.450544 2 1 iter: 18 00:47:28 -7.40 -4.85 -532.450508 2 1 Converged after 18 iterations. Dipole moment: (-59.785130, -43.902125, -0.192245) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +425.933871 Potential: -587.262952 External: +0.000000 XC: -394.659373 Entropy (-ST): -1.549795 Local: +24.312844 -------------------------- Free energy: -533.225406 Extrapolated: -532.450508 Dipole-layer corrected work functions: 5.681093, 6.264347 eV Fermi level: -5.97272 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06439 0.47625 0 332 -6.02738 0.42223 0 333 -5.95984 0.31190 0 334 -5.89143 0.20485 1 331 -6.07293 0.48765 1 332 -5.98548 0.35457 1 333 -5.94789 0.29216 1 334 -5.89825 0.21465 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00007 0.00509 -0.37137 1 O 0.00015 0.00412 0.51257 2 O -0.45370 0.00131 -0.66410 3 O 0.45366 0.00129 -0.66407 4 O 0.00198 0.00250 0.01520 5 O 0.00182 -0.03731 0.71932 6 O 0.01646 -0.00904 -0.06353 7 O -0.01671 -0.00904 -0.06384 8 O -0.00493 -0.03625 0.02836 9 O 0.00074 0.01177 0.00344 10 O 0.01101 -0.02108 -0.03667 11 O -0.01020 -0.01897 -0.03850 12 O -0.00194 -0.01204 0.01740 13 O 0.01775 0.00409 0.04035 14 O 0.00005 -0.00020 -0.31030 15 O 0.00009 0.01897 0.44373 16 O -0.45305 -0.00052 -0.66525 17 O 0.45304 -0.00055 -0.66515 18 O 0.00207 0.00221 0.01164 19 O 0.00209 -0.08729 0.45493 20 O -0.02574 0.00086 0.00311 21 O 0.02570 0.00083 0.00291 22 O -0.00022 -0.02529 0.01762 23 O -0.00234 -0.00715 -0.05962 24 O 0.00813 0.00382 -0.03604 25 O -0.01600 -0.01157 -0.02804 26 O -0.00011 0.02499 -0.02364 27 O -0.00327 0.01814 0.00755 28 O -0.00050 0.01706 0.00477 29 O 0.00004 -0.01655 -0.36607 30 O 0.00025 -0.01062 0.43289 31 O -0.44775 -0.00150 -0.66548 32 O 0.44775 -0.00146 -0.66544 33 O 0.00503 -0.00285 0.02615 34 O 0.00459 0.03287 0.63772 35 O 0.02006 0.00692 -0.06431 36 O -0.02030 0.00680 -0.06456 37 O -0.00039 0.02830 0.01164 38 O -0.00318 -0.01421 -0.01919 39 O -0.01895 0.02258 -0.02907 40 O 0.02409 0.02494 -0.02664 41 O 0.00028 0.02454 -0.02023 42 O 0.00916 0.00010 0.00285 43 O -0.01364 0.00129 0.00104 44 O -0.00004 0.00410 1.43008 45 O -0.00001 -0.00518 1.42801 46 O 0.00005 0.00521 1.41200 47 Ru 0.00006 0.00050 1.65526 48 Ru -0.00000 0.00100 -2.39507 49 Ru -0.00041 -0.00613 -0.16133 50 Ru -0.00012 -0.03660 -0.19018 51 Ru 0.00136 0.00593 0.04432 52 Ru 0.00016 -0.00060 0.01969 53 Ru 0.00470 -0.00293 0.01494 54 Ru -0.00083 -0.00059 -0.00782 55 Ru 0.00006 0.00035 1.63776 56 Ru -0.00008 0.01933 -2.35165 57 Ru -0.00033 -0.15724 -0.00421 58 Ru -0.00068 0.03374 -0.24614 59 Ru 0.00156 -0.01254 0.00651 60 Ru -0.00011 -0.01668 0.02737 61 Ru 0.00148 -0.01311 0.00088 62 Ru 0.00006 -0.00007 1.64908 63 Ru -0.00005 -0.02184 -2.38808 64 Ru -0.00146 0.10250 0.00092 65 Ru -0.00040 0.02651 -0.17683 66 Ru -0.00032 -0.01079 -0.00013 67 Ru 0.00128 -0.00389 0.00397 68 O 0.00204 0.01643 0.00078 69 O -0.01351 -0.00082 0.03678 70 Ti 0.00025 0.02020 0.04198 71 Ti -0.00062 0.04322 0.06254 72 Ti 0.00809 -0.01436 -0.01291 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ti Ru O 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 3.197506 -0.004516 20.151137 ( 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 -0.001638 0.073825 23.422742 ( 0.0000, 0.0000, 0.0000) 9 O 3.197729 -0.026986 22.807312 ( 0.0000, 0.0000, 0.0000) 10 O 1.247466 1.543944 21.432089 ( 0.0000, 0.0000, 0.0000) 11 O 5.148110 1.544006 21.431421 ( 0.0000, 0.0000, 0.0000) 12 O 0.000459 0.020562 26.008756 ( 0.0000, 0.0000, 0.0000) 13 O 4.406052 1.602981 24.772515 ( 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 3.197580 3.077199 20.153561 ( 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 -0.000193 3.113003 23.420679 ( 0.0000, 0.0000, 0.0000) 23 O 3.198661 3.119506 22.656612 ( 0.0000, 0.0000, 0.0000) 24 O 1.255564 4.645417 21.394737 ( 0.0000, 0.0000, 0.0000) 25 O 5.141883 4.645800 21.393398 ( 0.0000, 0.0000, 0.0000) 26 O -0.000112 3.128640 25.759517 ( 0.0000, 0.0000, 0.0000) 27 O 4.384231 4.681022 24.816662 ( 0.0000, 0.0000, 0.0000) 28 O 2.011423 4.681807 24.816672 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197534 6.243226 20.154236 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.000255 6.067678 23.391017 ( 0.0000, 0.0000, 0.0000) 38 O 3.203331 6.200689 22.631289 ( 0.0000, 0.0000, 0.0000) 39 O 1.241837 7.766094 21.465605 ( 0.0000, 0.0000, 0.0000) 40 O 5.155074 7.765296 21.463770 ( 0.0000, 0.0000, 0.0000) 41 O -0.001640 6.182364 26.014619 ( 0.0000, 0.0000, 0.0000) 42 O 4.456718 7.680947 24.730722 ( 0.0000, 0.0000, 0.0000) 43 O 1.937796 7.679009 24.731114 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000058 -0.002396 21.488871 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197800 1.498867 21.403371 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196952 0.013703 24.861002 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000631 1.533597 24.731261 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000435 3.097546 21.452786 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198782 4.656023 21.327058 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000016 4.700871 24.759870 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000915 6.197612 21.469340 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198425 7.819244 21.412963 ( 0.0000, 0.0000, 0.0000) 68 O 3.196631 -0.108065 26.553136 ( 0.0000, 0.0000, 0.0000) 69 O 1.988107 1.603638 24.771705 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198263 6.261208 24.452811 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.197742 3.160234 24.469289 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.000351 7.790235 25.091103 ( 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 00:49:37 -3.73 +inf -532.456537 3 1 iter: 2 00:50:36 -4.11 -3.43 -532.530212 3 1 iter: 3 00:51:36 -4.28 -2.63 -532.459814 3 1 iter: 4 00:52:35 -5.18 -3.17 -532.453274 2 1 iter: 5 00:53:35 -5.75 -3.87 -532.451764 3 1 iter: 6 00:54:34 -5.87 -3.99 -532.451799 2 1 iter: 7 00:55:33 -6.14 -4.03 -532.451311 2 1 iter: 8 00:56:33 -6.29 -4.08 -532.451701 2 1 iter: 9 00:57:32 -6.26 -4.27 -532.451663 2 1 iter: 10 00:58:31 -6.57 -4.20 -532.451635 2 1 iter: 11 00:59:30 -6.83 -4.42 -532.451528 2 1 iter: 12 01:00:30 -6.83 -4.54 -532.451762 2 1 iter: 13 01:01:30 -7.13 -4.39 -532.451600 2 1 iter: 14 01:02:29 -7.28 -4.74 -532.451680 2 1 iter: 15 01:03:31 -7.74 -4.80 -532.451659 2 1 Converged after 15 iterations. Dipole moment: (-59.783895, -43.819355, -0.191953) |e|*Ang Energy contributions relative to reference atoms: (reference = -2758106.658543) Kinetic: +425.962605 Potential: -587.294071 External: +0.000000 XC: -394.660147 Entropy (-ST): -1.549054 Local: +24.314481 -------------------------- Free energy: -533.226186 Extrapolated: -532.451659 Dipole-layer corrected work functions: 5.680689, 6.263058 eV Fermi level: -5.97187 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 331 -6.06394 0.47679 0 332 -6.02598 0.42137 0 333 -5.95918 0.31221 0 334 -5.89078 0.20513 1 331 -6.07247 0.48815 1 332 -5.98491 0.35503 1 333 -5.94692 0.29195 1 334 -5.89764 0.21500 Gap: 0.026 eV Transition (v -> c): (s=0, k=1, n=332, [0.33, -0.25, 0.00]) -> (s=0, k=0, n=333, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00009 0.00494 -0.37156 1 O 0.00010 0.00426 0.51358 2 O -0.45329 0.00140 -0.66340 3 O 0.45325 0.00139 -0.66338 4 O 0.00139 0.00025 -0.00200 5 O 0.00199 -0.03674 0.71872 6 O 0.01597 -0.00903 -0.06255 7 O -0.01622 -0.00908 -0.06269 8 O -0.00376 -0.02549 0.03052 9 O 0.00155 0.00859 -0.00195 10 O 0.00206 -0.01764 -0.01284 11 O -0.00054 -0.01579 -0.01338 12 O -0.00140 0.00276 0.01321 13 O 0.00268 -0.00288 0.03512 14 O 0.00003 -0.00032 -0.31018 15 O 0.00008 0.01916 0.44475 16 O -0.45260 -0.00050 -0.66464 17 O 0.45257 -0.00052 -0.66456 18 O 0.00141 -0.00759 -0.00278 19 O 0.00234 -0.08912 0.44824 20 O -0.02607 0.00169 0.00418 21 O 0.02610 0.00174 0.00418 22 O 0.00031 -0.01866 -0.00695 23 O -0.00289 -0.00752 -0.00993 24 O -0.01110 0.00405 -0.01283 25 O 0.00500 -0.00363 -0.00641 26 O 0.00017 0.01976 0.00223 27 O 0.03304 0.02070 0.01134 28 O -0.03599 0.01962 0.00868 29 O 0.00007 -0.01656 -0.36584 30 O 0.00018 -0.01081 0.43377 31 O -0.44737 -0.00165 -0.66474 32 O 0.44735 -0.00161 -0.66472 33 O 0.00435 -0.00232 0.00674 34 O 0.00408 0.03267 0.63523 35 O 0.01996 0.00640 -0.06356 36 O -0.02007 0.00618 -0.06353 37 O 0.00014 0.01390 -0.01554 38 O -0.00353 -0.01007 -0.01872 39 O -0.01116 0.00414 -0.00863 40 O 0.01264 0.00631 -0.00621 41 O -0.00019 -0.01553 0.01098 42 O 0.00394 0.00377 0.00618 43 O -0.00441 0.00551 0.00385 44 O -0.00004 0.00374 1.42989 45 O -0.00003 -0.00485 1.42761 46 O 0.00005 0.00508 1.41177 47 Ru 0.00006 0.00048 1.65516 48 Ru 0.00002 0.00168 -2.39058 49 Ru -0.00027 -0.00672 -0.15730 50 Ru -0.00015 -0.03954 -0.18655 51 Ru 0.00182 0.00467 0.00240 52 Ru 0.00008 0.00442 0.01941 53 Ru -0.00027 0.02510 -0.01089 54 Ru 0.00271 -0.01042 0.02229 55 Ru 0.00006 0.00042 1.63774 56 Ru -0.00003 0.01887 -2.34715 57 Ru -0.00038 -0.15656 -0.00233 58 Ru -0.00067 0.03433 -0.24568 59 Ru 0.00071 -0.00030 0.00763 60 Ru -0.00212 -0.00745 0.03772 61 Ru -0.00013 -0.00272 -0.01179 62 Ru 0.00006 -0.00009 1.64895 63 Ru -0.00001 -0.02207 -2.38334 64 Ru -0.00127 0.10324 0.01004 65 Ru -0.00055 0.02943 -0.17156 66 Ru -0.00187 -0.01027 0.00417 67 Ru 0.00297 -0.00339 0.02284 68 O 0.00174 0.00993 0.03280 69 O 0.00054 -0.00729 0.03268 70 Ti 0.00094 0.03051 0.02269 71 Ti -0.00244 0.01470 0.02033 72 Ti 0.00119 0.01210 -0.04259 Writing to Ti-ABD24-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.772 2.771 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 355.211 355.211 1.0% | Hamiltonian: 14.294 0.003 0.0% | Atomic: 1.843 0.023 0.0% | XC Correction: 1.820 1.820 0.0% | Calculate atomic Hamiltonians: 0.216 0.216 0.0% | Communicate: 5.987 5.987 0.0% | Hartree integrate/restrict: 0.134 0.134 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.783 1.357 0.0% | Communicate bwd 0: 0.424 0.424 0.0% | Communicate bwd 1: 0.489 0.489 0.0% | Communicate fwd 0: 0.408 0.408 0.0% | Communicate fwd 1: 0.527 0.527 0.0% | fft: 0.280 0.280 0.0% | fft2: 0.298 0.298 0.0% | XC 3D grid: 2.314 2.314 0.0% | vbar: 0.014 0.014 0.0% | LCAO initialization: 49.245 4.550 0.0% | LCAO eigensolver: 22.110 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.668 6.668 0.0% | Orbital Layouts: 15.348 15.348 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.072 0.072 0.0% | LCAO to grid: 19.272 19.272 0.1% | Set positions (LCAO WFS): 3.313 2.567 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.383 0.383 0.0% | mktci: 0.357 0.357 0.0% | Redistribute: 0.035 0.035 0.0% | SCF-cycle: 33989.631 1.776 0.0% | Davidson: 33437.805 5685.217 16.0% |-----| Apply hamiltonian: 811.396 811.396 2.3% || Subspace diag: 4984.024 0.368 0.0% | calc_h_matrix: 2011.311 1374.656 3.9% |-| Apply hamiltonian: 636.655 636.655 1.8% || diagonalize: 276.355 276.355 0.8% | rotate_psi: 2695.990 2695.990 7.6% |--| calc. matrices: 13879.216 9922.770 28.0% |----------| Apply hamiltonian: 3956.447 3956.447 11.2% |---| diagonalize: 2806.691 2806.691 7.9% |--| rotate_psi: 5271.259 5271.259 14.9% |-----| Density: 69.621 0.019 0.0% | Atomic density matrices: 8.179 8.179 0.0% | Mix: 2.904 2.904 0.0% | Multipole moments: 0.540 0.540 0.0% | Pseudo density: 57.980 57.967 0.2% | Symmetrize density: 0.012 0.012 0.0% | Hamiltonian: 342.641 0.082 0.0% | Atomic: 44.030 0.546 0.0% | XC Correction: 43.484 43.484 0.1% | Calculate atomic Hamiltonians: 5.166 5.166 0.0% | Communicate: 143.574 143.574 0.4% | Hartree integrate/restrict: 3.276 3.276 0.0% | Poisson: 90.830 32.929 0.1% | Communicate bwd 0: 10.139 10.139 0.0% | Communicate bwd 1: 12.007 12.007 0.0% | Communicate fwd 0: 9.743 9.743 0.0% | Communicate fwd 1: 12.667 12.667 0.0% | fft: 6.228 6.228 0.0% | fft2: 7.118 7.118 0.0% | XC 3D grid: 55.352 55.352 0.2% | vbar: 0.329 0.329 0.0% | Orthonormalize: 137.789 0.033 0.0% | calc_s_matrix: 24.748 24.748 0.1% | inverse-cholesky: 59.520 59.520 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 53.484 53.484 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1070.406 1070.406 3.0% || ------------------------------------------------------------------- Total: 35481.594 100.0% Memory usage: 493.87 MiB Date: Sun Dec 19 01:03:47 2021