___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node487.cluster Date: Sat Dec 18 16:06:44 2021 Arch: x86_64 Pid: 38681 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: -2756063.679360 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.86 MiB Calculator: 220.93 MiB Density: 6.09 MiB Arrays: 1.56 MiB Localized functions: 3.95 MiB Mixer: 0.59 MiB Hamiltonian: 1.28 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.26 MiB Wavefunctions: 213.55 MiB Arrays psit_nG: 140.62 MiB Eigensolver: 71.89 MiB Projections: 0.48 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 72 Number of atomic orbitals: 1320 Number of bands in calculation: 400 Bands to converge: occupied states only Number of valence electrons: 660 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 400 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 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198253 6.211045 20.160553 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.006646 6.260391 23.367526 ( 0.0000, 0.0000, 0.0000) 37 O 3.199833 6.230339 22.543829 ( 0.0000, 0.0000, 0.0000) 38 O 1.239474 7.777551 21.407420 ( 0.0000, 0.0000, 0.0000) 39 O 5.159835 7.777387 21.405137 ( 0.0000, 0.0000, 0.0000) 40 O 0.012473 6.201049 26.023822 ( 0.0000, 0.0000, 0.0000) 41 O 4.410259 7.725022 24.721586 ( 0.0000, 0.0000, 0.0000) 42 O 1.975577 7.724673 24.695721 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002434 -0.002878 21.438098 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201082 1.539623 21.464553 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189298 -0.013992 24.923703 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005755 1.543634 24.702965 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000640 3.094055 21.442804 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199074 4.636669 21.441536 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.003587 4.745078 24.769240 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001305 6.215405 21.417359 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200494 7.803918 21.442317 ( 0.0000, 0.0000, 0.0000) 67 O 3.173751 0.066737 26.605842 ( 0.0000, 0.0000, 0.0000) 68 O 1.965721 1.487341 24.604533 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.194255 6.214166 24.521587 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.191790 3.143884 24.653607 ( 0.0000, 0.0000, 0.0000) 71 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 16:08:37 +0.45 +inf -684.604961 4 1 iter: 2 16:09:31 +1.95 -1.01 -2017.275802 36 1 iter: 3 16:10:26 +0.19 -0.60 -568.385191 37 1 iter: 4 16:11:21 +1.10 -1.10 -613.627140 35 1 iter: 5 16:12:16 +1.10 -1.10 -616.922328 36 1 iter: 6 16:13:11 +0.62 -1.17 -595.666374 38 1 iter: 7 16:14:06 -0.20 -1.23 -538.513722 37 1 iter: 8 16:15:01 -0.81 -1.31 -558.153816 32 1 iter: 9 16:15:56 -0.83 -1.27 -529.302239 3 1 iter: 10 16:16:51 -0.57 -1.40 -526.996743 3 1 iter: 11 16:17:46 -0.70 -1.43 -524.416237 36 1 iter: 12 16:18:40 -1.00 -1.50 -542.766270 3 1 iter: 13 16:19:35 -1.26 -1.37 -524.268458 3 1 iter: 14 16:20:30 -1.41 -1.52 -538.566615 3 1 iter: 15 16:21:25 -1.70 -1.38 -522.555111 4 1 iter: 16 16:22:20 -1.90 -1.58 -525.681451 37 1 iter: 17 16:23:15 -2.06 -1.55 -522.172890 36 1 iter: 18 16:24:10 -1.90 -1.65 -521.621964 37 1 iter: 19 16:25:04 -2.02 -1.87 -522.174716 4 1 iter: 20 16:25:59 -2.31 -1.92 -521.924889 3 1 iter: 21 16:26:55 -2.37 -1.96 -521.836569 4 1 iter: 22 16:27:49 -2.45 -2.02 -521.143167 3 1 iter: 23 16:28:45 -2.92 -2.14 -520.869812 3 1 iter: 24 16:29:39 -3.07 -2.30 -520.682015 3 1 iter: 25 16:30:34 -3.18 -2.42 -520.666278 3 1 iter: 26 16:31:29 -3.08 -2.46 -521.044195 4 1 iter: 27 16:32:25 -3.10 -2.26 -520.618159 3 1 iter: 28 16:33:20 -3.64 -2.62 -520.609644 3 1 iter: 29 16:34:15 -3.60 -2.65 -520.603330 3 1 iter: 30 16:35:10 -3.61 -2.68 -520.623549 3 1 iter: 31 16:36:04 -3.83 -2.70 -520.591968 3 1 iter: 32 16:36:59 -3.88 -2.95 -520.631947 3 1 iter: 33 16:37:53 -4.31 -2.74 -520.582124 3 1 iter: 34 16:38:48 -4.47 -3.04 -520.591550 3 1 iter: 35 16:39:43 -4.41 -3.03 -520.591834 3 1 iter: 36 16:40:37 -4.58 -3.06 -520.577408 3 1 iter: 37 16:41:32 -4.59 -3.32 -520.582236 3 1 iter: 38 16:42:27 -4.99 -3.20 -520.583566 3 1 iter: 39 16:43:21 -5.14 -3.31 -520.581035 3 1 iter: 40 16:44:16 -4.85 -3.54 -520.577216 3 1 iter: 41 16:45:10 -5.24 -3.47 -520.578226 2 1 iter: 42 16:46:04 -5.59 -3.62 -520.578695 2 1 iter: 43 16:46:59 -5.95 -3.87 -520.579268 2 1 iter: 44 16:47:54 -6.32 -3.93 -520.578734 2 1 iter: 45 16:48:48 -6.35 -4.01 -520.579335 2 1 iter: 46 16:49:43 -6.38 -4.07 -520.579371 2 1 iter: 47 16:50:38 -6.80 -3.98 -520.579380 2 1 iter: 48 16:51:33 -6.81 -4.24 -520.579163 2 1 iter: 49 16:52:28 -7.14 -4.41 -520.579141 2 1 iter: 50 16:53:22 -7.23 -4.52 -520.578655 2 1 iter: 51 16:54:17 -7.60 -4.41 -520.579127 2 1 Converged after 51 iterations. Dipole moment: (-58.825347, -45.962889, -0.031352) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +413.658634 Potential: -570.775897 External: +0.000000 XC: -385.976989 Entropy (-ST): -1.766583 Local: +23.398417 -------------------------- Free energy: -521.462419 Extrapolated: -520.579127 Dipole-layer corrected work functions: 5.682604, 5.777724 eV Fermi level: -5.73016 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.85026 0.51246 0 329 -5.81085 0.46095 0 330 -5.71482 0.30781 0 331 -5.67222 0.23938 1 328 -5.80842 0.45749 1 329 -5.74397 0.35631 1 330 -5.70426 0.29040 1 331 -5.65964 0.22044 Gap: 0.018 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=330, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00192 -0.00204 -0.34550 1 O 0.00109 -0.01230 0.53608 2 O -0.44971 0.00304 -0.65963 3 O 0.44969 0.00421 -0.65844 4 O 0.03081 0.26990 0.22600 5 O 0.01184 0.00257 0.37965 6 O 0.00472 0.01569 -0.06405 7 O -0.00636 0.01049 -0.05893 8 O -0.02969 0.15754 -0.73686 9 O -0.00750 0.12599 0.45009 10 O -0.00684 0.01865 0.04508 11 O -0.02602 0.01771 0.05327 12 O -0.00365 -0.13792 0.60862 13 O -0.47132 1.81996 0.76415 14 O 0.00066 0.00080 -0.31682 15 O -0.00016 0.00808 0.53021 16 O -0.44876 -0.00065 -0.65942 17 O 0.45006 -0.00137 -0.65851 18 O -0.01465 -0.19324 0.18707 19 O 0.00924 -0.03597 0.41349 20 O -0.01108 -0.00862 -0.05674 21 O 0.01747 -0.01109 -0.05301 22 O 0.26256 0.73740 0.39273 23 O -0.11873 0.11888 2.23297 24 O 0.05469 0.11650 0.11593 25 O -0.06381 0.08874 0.07384 26 O 0.36404 0.32408 -0.77478 27 O -3.22660 -1.00252 0.74579 28 O 0.00040 -0.01925 -0.34842 29 O -0.00074 0.00468 0.45500 30 O -0.45023 -0.00214 -0.66155 31 O 0.45193 -0.00288 -0.66149 32 O -0.01184 -0.05695 0.17405 33 O 0.00897 -0.08259 0.33533 34 O -0.02964 -0.01291 -0.05723 35 O 0.02780 -0.01044 -0.05435 36 O 0.29106 -0.72811 0.31934 37 O -0.07330 -0.24219 3.38436 38 O 0.12893 -0.07723 0.04028 39 O -0.16026 -0.07660 0.06047 40 O 0.25079 -0.09586 -0.82702 41 O -0.41857 -1.14674 0.28529 42 O 0.17927 -0.75201 0.28364 43 O -0.00137 0.00108 1.43250 44 O -0.00105 0.00161 1.43432 45 O 0.00158 -0.00271 1.43063 46 Ru 0.00164 -0.00483 1.64467 47 Ru 0.00316 -0.01484 -2.42257 48 Ru -0.00664 0.02386 0.23695 49 Ru -0.00537 -0.02045 -0.28750 50 Ru -0.02388 0.25676 0.05442 51 Ru -0.06336 -0.83750 -0.86324 52 Ru -0.11209 -0.09946 -1.09780 53 Ru -0.09310 -1.34649 -0.52991 54 Ru -0.00112 -0.00131 1.63707 55 Ru -0.00200 0.02297 -2.39891 56 Ru 0.00939 -0.01604 0.32763 57 Ru -0.00466 -0.00557 -0.29020 58 Ru -0.00304 -0.09650 -0.09149 59 Ru -0.03971 0.21574 -1.83755 60 Ru 1.90080 -0.51462 0.28268 61 Ru -0.00149 0.00621 1.64053 62 Ru -0.00198 -0.00696 -2.39148 63 Ru 0.00564 -0.01007 0.34425 64 Ru -0.00583 0.06732 -0.30132 65 Ru -0.02482 -0.08112 -0.38363 66 Ru -0.04065 0.60109 -1.48836 67 O 0.03671 -0.17380 0.70205 68 O 0.37839 1.61544 0.76624 69 Ti 0.22599 1.96745 -2.32239 70 Ti 0.65601 -2.01891 -2.96428 71 Ti 0.30130 1.27969 1.66126 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 3.199153 0.000755 20.159323 ( 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 -0.003825 -0.008578 23.378351 ( 0.0000, 0.0000, 0.0000) 9 O 3.206363 -0.028185 22.719664 ( 0.0000, 0.0000, 0.0000) 10 O 1.250980 1.542224 21.423133 ( 0.0000, 0.0000, 0.0000) 11 O 5.148603 1.541361 21.421207 ( 0.0000, 0.0000, 0.0000) 12 O -0.002972 -0.036728 25.777026 ( 0.0000, 0.0000, 0.0000) 13 O 4.412404 1.506309 24.628463 ( 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 3.200616 3.105681 20.169000 ( 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 -0.006285 3.064432 23.393811 ( 0.0000, 0.0000, 0.0000) 23 O 3.200777 3.107713 22.708861 ( 0.0000, 0.0000, 0.0000) 24 O 1.235457 4.650259 21.427243 ( 0.0000, 0.0000, 0.0000) 25 O 5.161533 4.651652 21.424222 ( 0.0000, 0.0000, 0.0000) 26 O 0.001885 3.120370 25.779362 ( 0.0000, 0.0000, 0.0000) 27 O 4.425088 4.738206 24.623180 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198123 6.210421 20.162462 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O -0.003452 6.252403 23.371029 ( 0.0000, 0.0000, 0.0000) 37 O 3.199029 6.227682 22.580958 ( 0.0000, 0.0000, 0.0000) 38 O 1.240889 7.776704 21.407862 ( 0.0000, 0.0000, 0.0000) 39 O 5.158077 7.776547 21.405800 ( 0.0000, 0.0000, 0.0000) 40 O 0.015224 6.199997 26.014749 ( 0.0000, 0.0000, 0.0000) 41 O 4.405667 7.712441 24.724716 ( 0.0000, 0.0000, 0.0000) 42 O 1.977544 7.716423 24.698833 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002172 -0.000061 21.438695 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200387 1.530435 21.455082 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188068 -0.015083 24.911659 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006776 1.528862 24.697151 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000607 3.092997 21.441800 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198638 4.639036 21.421376 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.017267 4.739432 24.772342 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001033 6.214515 21.413150 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200048 7.810512 21.425988 ( 0.0000, 0.0000, 0.0000) 67 O 3.174153 0.064830 26.613544 ( 0.0000, 0.0000, 0.0000) 68 O 1.969872 1.505064 24.612939 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196735 6.235751 24.496109 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.198987 3.121734 24.621086 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.000906 7.691768 24.775406 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:56:27 -1.45 +inf -524.202740 3 1 iter: 2 16:57:23 -0.81 -1.91 -706.638588 35 1 iter: 3 16:58:18 -1.34 -1.01 -526.391616 34 1 iter: 4 16:59:13 -1.74 -1.80 -521.932380 4 1 iter: 5 17:00:08 -2.30 -2.30 -521.764860 3 1 iter: 6 17:01:03 -2.78 -2.33 -521.550739 3 1 iter: 7 17:01:58 -2.92 -2.64 -521.528349 3 1 iter: 8 17:02:52 -3.19 -2.68 -521.792777 3 1 iter: 9 17:03:48 -3.34 -2.27 -521.474461 3 1 iter: 10 17:04:43 -3.43 -2.67 -521.440829 3 1 iter: 11 17:05:38 -3.82 -3.00 -521.474455 3 1 iter: 12 17:06:33 -3.98 -2.69 -521.435701 3 1 iter: 13 17:07:27 -3.94 -3.05 -521.437154 3 1 iter: 14 17:08:23 -4.08 -3.20 -521.433760 3 1 iter: 15 17:09:17 -4.50 -3.09 -521.432984 2 1 iter: 16 17:10:12 -4.68 -3.16 -521.432830 3 1 iter: 17 17:11:07 -4.90 -3.42 -521.431948 2 1 iter: 18 17:12:02 -4.92 -3.61 -521.430342 3 1 iter: 19 17:12:58 -5.50 -3.64 -521.431541 3 1 iter: 20 17:13:52 -5.45 -3.78 -521.432653 2 1 iter: 21 17:14:47 -5.88 -3.64 -521.431098 2 1 iter: 22 17:15:42 -6.04 -3.85 -521.431192 2 1 iter: 23 17:16:38 -6.14 -3.72 -521.431620 2 1 iter: 24 17:17:33 -6.30 -4.12 -521.431423 2 1 iter: 25 17:18:28 -6.59 -4.24 -521.432006 2 1 iter: 26 17:19:23 -6.50 -4.23 -521.430924 2 1 iter: 27 17:20:18 -6.27 -3.98 -521.432840 2 1 iter: 28 17:21:13 -6.52 -3.85 -521.432096 2 1 iter: 29 17:22:08 -6.72 -4.24 -521.432070 2 1 iter: 30 17:23:03 -6.97 -4.29 -521.431775 2 1 iter: 31 17:23:57 -7.29 -4.57 -521.431757 2 1 iter: 32 17:24:52 -7.48 -4.71 -521.431511 2 1 Converged after 32 iterations. Dipole moment: (-60.441245, -46.343989, -0.053125) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +414.054738 Potential: -571.724329 External: +0.000000 XC: -386.339924 Entropy (-ST): -1.739289 Local: +23.447649 -------------------------- Free energy: -522.301156 Extrapolated: -521.431511 Dipole-layer corrected work functions: 5.683526, 5.844702 eV Fermi level: -5.76411 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.89221 0.52174 0 329 -5.84829 0.46589 0 330 -5.75945 0.32557 0 331 -5.69959 0.22938 1 328 -5.84361 0.45926 1 329 -5.77925 0.35852 1 330 -5.73787 0.28984 1 331 -5.69415 0.22126 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=329, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=330, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00209 -0.00242 -0.34717 1 O 0.00138 -0.01135 0.53954 2 O -0.45273 0.00367 -0.66223 3 O 0.45274 0.00466 -0.66101 4 O 0.02517 0.23404 0.06752 5 O 0.01066 0.01057 0.38017 6 O 0.00443 0.01691 -0.05427 7 O -0.00589 0.01068 -0.04950 8 O -0.03461 0.15439 -0.45609 9 O -0.00528 0.09329 0.40912 10 O 0.01144 0.02464 0.02330 11 O -0.04691 0.03836 0.04122 12 O -0.00926 -0.26006 0.65350 13 O -0.33073 1.56339 0.73305 14 O 0.00045 0.00045 -0.31769 15 O -0.00058 0.01136 0.51307 16 O -0.45253 -0.00022 -0.66324 17 O 0.45345 -0.00089 -0.66210 18 O -0.01493 -0.17693 0.12576 19 O 0.00961 -0.03571 0.39866 20 O -0.01093 -0.00941 -0.04524 21 O 0.01655 -0.01232 -0.04252 22 O 0.28907 0.66679 0.31832 23 O -0.13233 0.11594 1.59091 24 O 0.07619 0.08764 0.04466 25 O -0.09402 0.06496 0.00612 26 O 0.37975 0.22238 -0.77621 27 O -2.83899 -0.92692 0.87564 28 O 0.00015 -0.01710 -0.35028 29 O -0.00081 0.00068 0.44449 30 O -0.45294 -0.00331 -0.66504 31 O 0.45484 -0.00420 -0.66489 32 O -0.01075 -0.04311 0.12085 33 O 0.00933 -0.08355 0.31275 34 O -0.02513 -0.01278 -0.04290 35 O 0.02301 -0.00906 -0.04068 36 O 0.30821 -0.68934 0.30541 37 O -0.10148 -0.13633 2.35801 38 O 0.11535 -0.05968 -0.00212 39 O -0.14235 -0.07295 0.01788 40 O 0.24772 -0.07526 -0.80071 41 O -0.23443 -0.95286 0.27598 42 O -0.04096 -0.51709 0.31895 43 O -0.00146 0.00002 1.41926 44 O -0.00066 0.00259 1.42144 45 O 0.00116 -0.00345 1.41735 46 Ru 0.00136 -0.00439 1.64004 47 Ru 0.00253 -0.01581 -2.41993 48 Ru -0.00696 0.03392 0.15108 49 Ru -0.00354 -0.02097 -0.29186 50 Ru -0.01675 0.13545 -0.01150 51 Ru -0.05184 -0.53165 -0.58663 52 Ru -0.14436 0.02868 -0.44092 53 Ru -0.04212 -0.64907 -0.58929 54 Ru -0.00127 -0.00122 1.63184 55 Ru -0.00138 0.02003 -2.38862 56 Ru 0.01019 -0.02581 0.29021 57 Ru -0.00256 -0.01784 -0.30546 58 Ru -0.00987 -0.03197 0.04495 59 Ru -0.00035 0.19651 -1.27131 60 Ru 1.34187 -0.55678 0.15285 61 Ru -0.00124 0.00576 1.63560 62 Ru -0.00160 -0.00216 -2.38847 63 Ru 0.00444 -0.00984 0.29037 64 Ru -0.00547 0.07642 -0.31731 65 Ru -0.02849 -0.03906 -0.08195 66 Ru -0.03829 0.24386 -0.90074 67 O 0.05037 -0.21282 -0.06188 68 O 0.11793 1.31236 0.75294 69 Ti 0.41254 1.55217 -1.98929 70 Ti 0.80044 -1.77422 -2.62203 71 Ti 0.22153 1.04086 1.42314 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 3.199459 0.003614 20.160011 ( 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 -0.004257 -0.006674 23.372975 ( 0.0000, 0.0000, 0.0000) 9 O 3.206300 -0.027063 22.724681 ( 0.0000, 0.0000, 0.0000) 10 O 1.251138 1.542534 21.423400 ( 0.0000, 0.0000, 0.0000) 11 O 5.148004 1.541853 21.421705 ( 0.0000, 0.0000, 0.0000) 12 O -0.003091 -0.040053 25.785141 ( 0.0000, 0.0000, 0.0000) 13 O 4.408447 1.525387 24.637490 ( 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 3.200431 3.103511 20.170498 ( 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 -0.002690 3.072605 23.397675 ( 0.0000, 0.0000, 0.0000) 23 O 3.199130 3.109142 22.727925 ( 0.0000, 0.0000, 0.0000) 24 O 1.236418 4.651315 21.427730 ( 0.0000, 0.0000, 0.0000) 25 O 5.160344 4.652432 21.424236 ( 0.0000, 0.0000, 0.0000) 26 O 0.006591 3.123024 25.769772 ( 0.0000, 0.0000, 0.0000) 27 O 4.390372 4.726825 24.634117 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197991 6.209901 20.163906 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.000371 6.243923 23.374789 ( 0.0000, 0.0000, 0.0000) 37 O 3.197749 6.226095 22.609146 ( 0.0000, 0.0000, 0.0000) 38 O 1.242301 7.775983 21.407797 ( 0.0000, 0.0000, 0.0000) 39 O 5.156334 7.775649 21.405982 ( 0.0000, 0.0000, 0.0000) 40 O 0.018281 6.199086 26.004882 ( 0.0000, 0.0000, 0.0000) 41 O 4.402940 7.700848 24.728117 ( 0.0000, 0.0000, 0.0000) 42 O 1.976835 7.710250 24.702806 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001972 0.001501 21.438492 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199757 1.524148 21.448089 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186255 -0.014611 24.906816 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007250 1.521484 24.689817 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000479 3.092661 21.442481 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198670 4.641446 21.406190 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.033331 4.732515 24.774111 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000678 6.214071 21.412415 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199577 7.813197 21.415400 ( 0.0000, 0.0000, 0.0000) 67 O 3.174788 0.062165 26.612078 ( 0.0000, 0.0000, 0.0000) 68 O 1.971090 1.520999 24.622229 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.202002 6.254545 24.471839 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.209008 3.100041 24.589008 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.001757 7.704407 24.792769 ( 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 17:27:01 -1.56 +inf -529.820191 4 1 iter: 2 17:27:56 -0.01 -1.69 -955.434541 37 1 iter: 3 17:28:51 -0.97 -0.86 -543.544590 38 1 iter: 4 17:29:46 -1.15 -1.52 -524.001795 36 1 iter: 5 17:30:40 -1.85 -1.94 -522.523107 35 1 iter: 6 17:31:35 -2.27 -2.38 -522.303894 4 1 iter: 7 17:32:28 -2.41 -2.49 -522.405889 3 1 iter: 8 17:33:24 -2.87 -2.32 -522.166427 3 1 iter: 9 17:34:18 -3.04 -2.57 -522.348035 3 1 iter: 10 17:35:13 -3.40 -2.31 -522.113454 3 1 iter: 11 17:36:08 -3.49 -2.65 -522.060159 3 1 iter: 12 17:37:03 -3.75 -3.00 -522.057402 3 1 iter: 13 17:37:58 -3.94 -3.01 -522.053398 3 1 iter: 14 17:38:52 -4.00 -2.94 -522.048098 3 1 iter: 15 17:39:47 -4.42 -3.11 -522.049280 3 1 iter: 16 17:40:42 -4.49 -3.06 -522.045757 2 1 iter: 17 17:41:37 -4.26 -3.28 -522.070790 3 1 iter: 18 17:42:32 -4.54 -2.89 -522.044375 3 1 iter: 19 17:43:26 -5.10 -3.38 -522.045489 2 1 iter: 20 17:44:22 -5.30 -3.58 -522.046011 2 1 iter: 21 17:45:16 -5.64 -3.67 -522.044525 2 1 iter: 22 17:46:11 -5.81 -3.81 -522.045380 2 1 iter: 23 17:47:06 -5.91 -3.89 -522.045756 2 1 iter: 24 17:48:01 -6.09 -3.89 -522.045579 2 1 iter: 25 17:48:56 -6.42 -3.89 -522.045718 2 1 iter: 26 17:49:51 -6.41 -4.01 -522.045539 2 1 iter: 27 17:50:46 -6.34 -4.13 -522.045654 2 1 iter: 28 17:51:41 -6.41 -3.92 -522.044482 2 1 iter: 29 17:52:35 -6.93 -4.15 -522.045338 2 1 iter: 30 17:53:30 -7.11 -4.43 -522.045202 2 1 iter: 31 17:54:25 -7.13 -4.43 -522.045514 2 1 iter: 32 17:55:20 -7.25 -4.36 -522.045295 2 1 iter: 33 17:56:15 -7.35 -4.54 -522.045326 2 1 iter: 34 17:57:09 -7.56 -4.57 -522.045487 2 1 Converged after 34 iterations. Dipole moment: (-61.944982, -46.509970, -0.067196) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +417.284669 Potential: -574.758955 External: +0.000000 XC: -387.182662 Entropy (-ST): -1.715493 Local: +23.469207 -------------------------- Free energy: -522.903233 Extrapolated: -522.045487 Dipole-layer corrected work functions: 5.681423, 5.885291 eV Fermi level: -5.78336 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.91762 0.52862 0 329 -5.87171 0.47171 0 330 -5.78513 0.33629 0 331 -5.71521 0.22395 1 328 -5.86372 0.46049 1 329 -5.80030 0.36150 1 330 -5.75735 0.29023 1 331 -5.71246 0.21989 No gap Forces in eV/Ang: 0 O 0.00195 -0.00173 -0.34617 1 O 0.00137 -0.00999 0.54368 2 O -0.44985 0.00394 -0.66192 3 O 0.44976 0.00481 -0.66080 4 O 0.01773 0.16971 -0.01663 5 O 0.00980 0.01907 0.37622 6 O 0.00554 0.01808 -0.04616 7 O -0.00664 0.01140 -0.04143 8 O -0.03880 0.14979 -0.28149 9 O -0.01174 0.06755 0.37074 10 O 0.01297 0.02702 0.01339 11 O -0.04886 0.04987 0.03753 12 O -0.02119 -0.24662 0.62889 13 O -0.21873 1.25031 0.64480 14 O 0.00052 0.00088 -0.31473 15 O -0.00077 0.01229 0.50166 16 O -0.44989 0.00001 -0.66371 17 O 0.45076 -0.00054 -0.66248 18 O -0.01535 -0.15291 0.07527 19 O 0.00893 -0.03706 0.39375 20 O -0.01109 -0.01022 -0.03340 21 O 0.01644 -0.01337 -0.03216 22 O 0.30006 0.59832 0.24814 23 O -0.13757 0.10437 0.84729 24 O 0.08312 0.06520 -0.00039 25 O -0.10313 0.04890 -0.02989 26 O 0.40616 0.16294 -0.70806 27 O -2.51248 -0.81201 0.94197 28 O 0.00016 -0.01633 -0.34838 29 O -0.00076 -0.00161 0.44172 30 O -0.44936 -0.00395 -0.66502 31 O 0.45110 -0.00486 -0.66498 32 O -0.00923 -0.02797 0.06075 33 O 0.00871 -0.08177 0.30568 34 O -0.02090 -0.01285 -0.02997 35 O 0.01868 -0.00832 -0.02816 36 O 0.30661 -0.63657 0.26086 37 O -0.10504 -0.08318 1.43918 38 O 0.09413 -0.04886 -0.01807 39 O -0.11724 -0.07236 0.00261 40 O 0.24506 -0.09855 -0.69416 41 O -0.06731 -0.63191 0.26617 42 O -0.15373 -0.30977 0.34287 43 O -0.00150 -0.00029 1.42226 44 O -0.00033 0.00339 1.42583 45 O 0.00098 -0.00470 1.41993 46 Ru 0.00106 -0.00385 1.63977 47 Ru 0.00221 -0.01802 -2.40195 48 Ru -0.00645 0.04321 0.09280 49 Ru -0.00209 -0.01961 -0.28760 50 Ru -0.01327 0.05722 -0.04783 51 Ru -0.04148 -0.37659 -0.44124 52 Ru -0.19861 0.06378 -0.36421 53 Ru 0.01025 -0.29644 -0.53822 54 Ru -0.00149 -0.00108 1.63043 55 Ru -0.00117 0.01889 -2.36650 56 Ru 0.00977 -0.03323 0.26560 57 Ru -0.00097 -0.02422 -0.30676 58 Ru -0.00938 0.01418 0.09592 59 Ru 0.00956 0.16266 -0.95378 60 Ru 0.93655 -0.48562 0.05316 61 Ru -0.00100 0.00514 1.63473 62 Ru -0.00118 0.00166 -2.37246 63 Ru 0.00308 -0.01123 0.25071 64 Ru -0.00515 0.07687 -0.32287 65 Ru -0.02450 -0.01999 0.10182 66 Ru -0.03284 0.13323 -0.57490 67 O 0.06372 -0.21923 -0.20234 68 O -0.07484 1.01005 0.73101 69 Ti 0.49519 1.17141 -1.42239 70 Ti 0.88088 -1.47797 -2.09778 71 Ti 0.16224 0.85224 1.22279 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 3.199709 0.006009 20.159753 ( 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 -0.004814 -0.004532 23.368997 ( 0.0000, 0.0000, 0.0000) 9 O 3.206127 -0.026105 22.729971 ( 0.0000, 0.0000, 0.0000) 10 O 1.251321 1.542921 21.423590 ( 0.0000, 0.0000, 0.0000) 11 O 5.147308 1.542570 21.422242 ( 0.0000, 0.0000, 0.0000) 12 O -0.003401 -0.043548 25.794117 ( 0.0000, 0.0000, 0.0000) 13 O 4.405358 1.543137 24.646670 ( 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 3.200211 3.101334 20.171556 ( 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 0.001606 3.081140 23.401197 ( 0.0000, 0.0000, 0.0000) 23 O 3.197160 3.110629 22.739715 ( 0.0000, 0.0000, 0.0000) 24 O 1.237607 4.652240 21.427710 ( 0.0000, 0.0000, 0.0000) 25 O 5.158868 4.653127 21.423799 ( 0.0000, 0.0000, 0.0000) 26 O 0.012417 3.125339 25.759681 ( 0.0000, 0.0000, 0.0000) 27 O 4.354537 4.715260 24.647613 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197860 6.209507 20.164749 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.004755 6.234837 23.378497 ( 0.0000, 0.0000, 0.0000) 37 O 3.196250 6.224916 22.629377 ( 0.0000, 0.0000, 0.0000) 38 O 1.243638 7.775287 21.407537 ( 0.0000, 0.0000, 0.0000) 39 O 5.154669 7.774613 21.406018 ( 0.0000, 0.0000, 0.0000) 40 O 0.021788 6.197657 25.995009 ( 0.0000, 0.0000, 0.0000) 41 O 4.402044 7.691967 24.731922 ( 0.0000, 0.0000, 0.0000) 42 O 1.974610 7.705899 24.707721 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001782 0.002296 21.437798 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.199168 1.518792 21.441808 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.183385 -0.013703 24.901513 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007081 1.517318 24.682159 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000346 3.092880 21.443857 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198805 4.643757 21.392622 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.046596 4.725619 24.774836 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000330 6.213789 21.413925 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199110 7.815109 21.407255 ( 0.0000, 0.0000, 0.0000) 67 O 3.175706 0.059031 26.609254 ( 0.0000, 0.0000, 0.0000) 68 O 1.969951 1.535327 24.632680 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.209103 6.271156 24.451771 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.221636 3.079024 24.559245 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.004059 7.716535 24.810193 ( 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 17:59:19 -1.65 +inf -523.692174 4 1 iter: 2 18:00:14 -1.37 -2.10 -578.797314 37 1 iter: 3 18:01:10 -1.68 -1.25 -524.298587 35 1 iter: 4 18:02:05 -2.24 -1.98 -522.919885 3 1 iter: 5 18:03:00 -3.10 -2.33 -522.642230 3 1 iter: 6 18:03:55 -3.45 -2.75 -522.615249 3 1 iter: 7 18:04:51 -3.64 -2.76 -522.542254 3 1 iter: 8 18:05:46 -3.34 -2.88 -522.766133 3 1 iter: 9 18:06:41 -3.89 -2.34 -522.753037 3 1 iter: 10 18:07:36 -4.22 -2.34 -522.732948 3 1 iter: 11 18:08:31 -4.60 -2.36 -522.676960 3 1 iter: 12 18:09:25 -4.65 -2.42 -522.637663 2 1 iter: 13 18:10:21 -4.15 -2.47 -522.547836 3 1 iter: 14 18:11:15 -4.00 -2.72 -522.513163 3 1 iter: 15 18:12:09 -4.09 -3.05 -522.513803 3 1 iter: 16 18:13:04 -4.06 -2.88 -522.512763 3 1 iter: 17 18:13:58 -4.27 -3.02 -522.508043 2 1 iter: 18 18:14:52 -4.50 -3.21 -522.503667 3 1 iter: 19 18:15:47 -4.66 -3.30 -522.506345 3 1 iter: 20 18:16:41 -4.69 -3.13 -522.501939 3 1 iter: 21 18:17:35 -5.13 -3.21 -522.503113 3 1 iter: 22 18:18:30 -5.10 -3.46 -522.498411 3 1 iter: 23 18:19:24 -5.09 -3.66 -522.498462 2 1 iter: 24 18:20:19 -5.41 -3.65 -522.499079 2 1 iter: 25 18:21:13 -5.66 -3.84 -522.499082 2 1 iter: 26 18:22:08 -6.10 -3.69 -522.498223 2 1 iter: 27 18:23:02 -6.37 -3.83 -522.498998 2 1 iter: 28 18:23:57 -6.29 -4.00 -522.498271 2 1 iter: 29 18:24:51 -6.43 -3.98 -522.498638 2 1 iter: 30 18:25:46 -6.43 -4.15 -522.498534 2 1 iter: 31 18:26:41 -6.52 -4.23 -522.498954 2 1 iter: 32 18:27:35 -6.68 -4.04 -522.498261 2 1 iter: 33 18:28:30 -6.74 -4.17 -522.498733 2 1 iter: 34 18:29:25 -6.72 -4.35 -522.498530 2 1 iter: 35 18:30:20 -6.91 -4.35 -522.498713 2 1 iter: 36 18:31:15 -7.20 -4.61 -522.498611 2 1 iter: 37 18:32:10 -7.44 -4.64 -522.498772 2 1 Converged after 37 iterations. Dipole moment: (-63.452218, -46.566595, -0.080119) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +421.888938 Potential: -578.836462 External: +0.000000 XC: -388.186062 Entropy (-ST): -1.696019 Local: +23.482823 -------------------------- Free energy: -523.346781 Extrapolated: -522.498772 Dipole-layer corrected work functions: 5.682474, 5.925549 eV Fermi level: -5.80401 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.94361 0.53437 0 329 -5.89349 0.47325 0 330 -5.81046 0.34408 0 331 -5.73306 0.21980 1 328 -5.88602 0.46283 1 329 -5.82087 0.36137 1 330 -5.77868 0.29134 1 331 -5.73281 0.21944 No gap Forces in eV/Ang: 0 O 0.00177 -0.00071 -0.34935 1 O 0.00106 -0.00861 0.54329 2 O -0.45045 0.00407 -0.66313 3 O 0.45030 0.00487 -0.66207 4 O 0.01124 0.11213 -0.05974 5 O 0.00913 0.02558 0.37374 6 O 0.00606 0.01890 -0.04311 7 O -0.00675 0.01203 -0.03839 8 O -0.03628 0.15286 -0.15922 9 O -0.02553 0.05241 0.36178 10 O 0.00500 0.02680 0.00967 11 O -0.03902 0.05498 0.03787 12 O -0.04044 -0.17993 0.58292 13 O -0.07605 0.96654 0.61440 14 O 0.00055 0.00196 -0.31582 15 O -0.00082 0.01276 0.48872 16 O -0.45067 0.00015 -0.66521 17 O 0.45157 -0.00037 -0.66388 18 O -0.01675 -0.12911 0.03352 19 O 0.00769 -0.03855 0.39601 20 O -0.01267 -0.01089 -0.02590 21 O 0.01795 -0.01420 -0.02643 22 O 0.28559 0.50545 0.18967 23 O -0.13258 0.09402 0.19346 24 O 0.08563 0.04857 -0.03071 25 O -0.10295 0.03783 -0.05220 26 O 0.39492 0.10972 -0.60031 27 O -2.26448 -0.74444 0.95178 28 O 0.00024 -0.01634 -0.35024 29 O -0.00057 -0.00388 0.43671 30 O -0.44917 -0.00431 -0.66622 31 O 0.45072 -0.00526 -0.66630 32 O -0.00795 -0.01072 0.00817 33 O 0.00750 -0.07770 0.31216 34 O -0.01788 -0.01283 -0.02291 35 O 0.01563 -0.00756 -0.02148 36 O 0.28957 -0.65247 0.21446 37 O -0.10615 -0.07179 0.65676 38 O 0.07360 -0.04099 -0.02089 39 O -0.09495 -0.07271 0.00190 40 O 0.25708 -0.12518 -0.59197 41 O 0.06831 -0.40340 0.22983 42 O -0.22174 -0.16534 0.34824 43 O -0.00166 -0.00002 1.41951 44 O -0.00009 0.00410 1.42469 45 O 0.00081 -0.00599 1.41670 46 Ru 0.00089 -0.00333 1.63793 47 Ru 0.00211 -0.01966 -2.40195 48 Ru -0.00520 0.05013 0.03641 49 Ru -0.00085 -0.01621 -0.28707 50 Ru -0.01297 0.00063 -0.06405 51 Ru -0.03122 -0.25725 -0.34483 52 Ru -0.24859 0.08283 -0.33041 53 Ru 0.06337 -0.07888 -0.45220 54 Ru -0.00169 -0.00079 1.62740 55 Ru -0.00133 0.01896 -2.36362 56 Ru 0.00853 -0.04032 0.23650 57 Ru 0.00040 -0.02602 -0.30760 58 Ru -0.00455 0.05002 0.10700 59 Ru 0.00199 0.13438 -0.69008 60 Ru 0.62924 -0.36418 -0.04084 61 Ru -0.00082 0.00430 1.63218 62 Ru -0.00066 0.00386 -2.37518 63 Ru 0.00178 -0.01122 0.20812 64 Ru -0.00476 0.07082 -0.32823 65 Ru -0.01586 -0.01191 0.21837 66 Ru -0.02600 0.06462 -0.35334 67 O 0.07252 -0.21687 -0.28749 68 O -0.23646 0.72286 0.66530 69 Ti 0.48307 0.88226 -0.79979 70 Ti 0.82814 -1.15320 -1.41345 71 Ti 0.11636 0.66603 1.11868 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 3.199898 0.007860 20.159075 ( 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 -0.005366 -0.002192 23.366072 ( 0.0000, 0.0000, 0.0000) 9 O 3.205755 -0.025243 22.735573 ( 0.0000, 0.0000, 0.0000) 10 O 1.251390 1.543325 21.423767 ( 0.0000, 0.0000, 0.0000) 11 O 5.146718 1.543381 21.422834 ( 0.0000, 0.0000, 0.0000) 12 O -0.003985 -0.046282 25.803066 ( 0.0000, 0.0000, 0.0000) 13 O 4.403835 1.558663 24.656178 ( 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 3.199957 3.099302 20.172200 ( 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 0.005966 3.089088 23.404273 ( 0.0000, 0.0000, 0.0000) 23 O 3.195140 3.112089 22.744424 ( 0.0000, 0.0000, 0.0000) 24 O 1.238892 4.653041 21.427364 ( 0.0000, 0.0000, 0.0000) 25 O 5.157324 4.653749 21.423106 ( 0.0000, 0.0000, 0.0000) 26 O 0.018449 3.127205 25.750328 ( 0.0000, 0.0000, 0.0000) 27 O 4.319070 4.703662 24.662019 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197735 6.209302 20.165016 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.009193 6.224814 23.381871 ( 0.0000, 0.0000, 0.0000) 37 O 3.194654 6.223683 22.641767 ( 0.0000, 0.0000, 0.0000) 38 O 1.244812 7.774629 21.407266 ( 0.0000, 0.0000, 0.0000) 39 O 5.153160 7.773497 21.406094 ( 0.0000, 0.0000, 0.0000) 40 O 0.025711 6.195767 25.985748 ( 0.0000, 0.0000, 0.0000) 41 O 4.402675 7.685182 24.735498 ( 0.0000, 0.0000, 0.0000) 42 O 1.971554 7.702878 24.713000 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001576 0.002523 21.436915 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198662 1.514356 21.436092 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.179698 -0.012592 24.895783 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006248 1.515043 24.675160 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000276 3.093520 21.445334 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198805 4.645882 21.381069 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.057305 4.719898 24.774493 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000078 6.213549 21.416762 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198699 7.816559 21.400886 ( 0.0000, 0.0000, 0.0000) 67 O 3.176786 0.055748 26.605719 ( 0.0000, 0.0000, 0.0000) 68 O 1.966861 1.547165 24.642967 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.216305 6.285574 24.438182 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.234210 3.060608 24.536197 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.005997 7.727266 24.827751 ( 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 18:34:19 -1.76 +inf -524.702392 4 1 iter: 2 18:35:14 -1.02 -1.99 -651.256331 36 1 iter: 3 18:36:08 -1.48 -1.07 -524.486114 37 1 iter: 4 18:37:04 -2.04 -2.04 -523.008256 4 1 iter: 5 18:37:58 -2.58 -2.66 -522.921723 2 1 iter: 6 18:38:53 -3.06 -2.72 -522.903960 3 1 iter: 7 18:39:48 -3.40 -2.83 -522.870619 3 1 iter: 8 18:40:43 -3.44 -2.80 -523.121909 3 1 iter: 9 18:41:38 -4.24 -2.32 -522.996040 3 1 iter: 10 18:42:33 -3.92 -2.43 -522.859517 3 1 iter: 11 18:43:27 -3.95 -2.71 -522.844867 3 1 iter: 12 18:44:22 -4.06 -2.76 -522.823450 3 1 iter: 13 18:45:17 -4.35 -2.97 -522.814252 3 1 iter: 14 18:46:12 -4.49 -3.27 -522.818742 3 1 iter: 15 18:47:07 -4.79 -3.31 -522.824018 3 1 iter: 16 18:48:01 -4.48 -2.98 -522.821485 3 1 iter: 17 18:48:56 -4.87 -3.20 -522.815410 3 1 iter: 18 18:49:51 -5.15 -3.47 -522.815298 2 1 iter: 19 18:50:46 -5.38 -3.56 -522.815661 2 1 iter: 20 18:51:40 -5.50 -3.59 -522.816914 3 1 iter: 21 18:52:35 -5.99 -3.74 -522.816055 3 1 iter: 22 18:53:30 -5.82 -3.76 -522.815619 3 1 iter: 23 18:54:25 -5.65 -3.45 -522.816066 3 1 iter: 24 18:55:20 -5.95 -3.92 -522.815848 2 1 iter: 25 18:56:15 -6.16 -3.92 -522.815345 2 1 iter: 26 18:57:09 -6.59 -4.11 -522.815652 2 1 iter: 27 18:58:04 -6.99 -4.42 -522.815450 2 1 iter: 28 18:58:58 -6.86 -4.41 -522.815667 2 1 iter: 29 18:59:53 -7.05 -4.56 -522.815518 2 1 iter: 30 19:00:48 -7.39 -4.68 -522.815655 2 1 iter: 31 19:01:43 -7.81 -4.85 -522.815591 2 1 Converged after 31 iterations. Dipole moment: (-64.871340, -46.611773, -0.090407) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +426.722734 Potential: -583.045298 External: +0.000000 XC: -389.149375 Entropy (-ST): -1.680088 Local: +23.496392 -------------------------- Free energy: -523.655635 Extrapolated: -522.815591 Dipole-layer corrected work functions: 5.682508, 5.956796 eV Fermi level: -5.81965 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.96252 0.53780 0 329 -5.90990 0.47431 0 330 -5.82889 0.34873 0 331 -5.74711 0.21747 1 328 -5.90471 0.46713 1 329 -5.83634 0.36109 1 330 -5.79543 0.29316 1 331 -5.74879 0.21993 No gap Forces in eV/Ang: 0 O 0.00155 0.00023 -0.35056 1 O 0.00060 -0.00746 0.54410 2 O -0.45195 0.00384 -0.66249 3 O 0.45171 0.00463 -0.66144 4 O 0.00534 0.06214 -0.08871 5 O 0.00834 0.03027 0.37039 6 O 0.00703 0.01940 -0.04229 7 O -0.00720 0.01233 -0.03766 8 O -0.02937 0.14890 -0.05568 9 O -0.04101 0.04175 0.34473 10 O -0.01330 0.02451 0.00370 11 O -0.01859 0.05688 0.03460 12 O -0.05494 -0.11411 0.57258 13 O 0.09765 0.64359 0.55400 14 O 0.00046 0.00331 -0.31459 15 O -0.00078 0.01294 0.48075 16 O -0.45230 0.00013 -0.66473 17 O 0.45331 -0.00035 -0.66335 18 O -0.01773 -0.11126 -0.00198 19 O 0.00644 -0.03933 0.39965 20 O -0.01337 -0.01160 -0.02046 21 O 0.01855 -0.01488 -0.02261 22 O 0.27059 0.45506 0.11770 23 O -0.12037 0.07134 -0.32940 24 O 0.07991 0.03353 -0.06483 25 O -0.09357 0.02726 -0.07013 26 O 0.41518 0.08477 -0.51218 27 O -2.12191 -0.59442 0.96680 28 O 0.00036 -0.01664 -0.35009 29 O -0.00041 -0.00570 0.43473 30 O -0.44995 -0.00416 -0.66548 31 O 0.45121 -0.00510 -0.66569 32 O -0.00696 0.01525 -0.03576 33 O 0.00598 -0.07275 0.32503 34 O -0.01534 -0.01262 -0.01799 35 O 0.01313 -0.00671 -0.01687 36 O 0.25921 -0.67218 0.17134 37 O -0.09411 -0.02999 0.09425 38 O 0.04734 -0.03333 -0.01972 39 O -0.06839 -0.07176 0.00714 40 O 0.27423 -0.17312 -0.52852 41 O 0.17626 -0.22705 0.20004 42 O -0.25735 -0.07193 0.33891 43 O -0.00188 0.00046 1.41809 44 O 0.00008 0.00416 1.42516 45 O 0.00079 -0.00664 1.41587 46 Ru 0.00070 -0.00277 1.63942 47 Ru 0.00218 -0.02068 -2.39929 48 Ru -0.00371 0.05399 -0.01269 49 Ru 0.00012 -0.01244 -0.28451 50 Ru -0.01453 -0.03620 -0.06436 51 Ru -0.02177 -0.15535 -0.25910 52 Ru -0.27196 0.10907 -0.29263 53 Ru 0.09663 0.05394 -0.34234 54 Ru -0.00185 -0.00069 1.62766 55 Ru -0.00173 0.01913 -2.35879 56 Ru 0.00729 -0.04891 0.20926 57 Ru 0.00164 -0.02535 -0.30339 58 Ru -0.00314 0.06679 0.09697 59 Ru -0.00627 0.09420 -0.46969 60 Ru 0.37696 -0.24332 -0.11366 61 Ru -0.00067 0.00359 1.63305 62 Ru -0.00009 0.00526 -2.37520 63 Ru 0.00084 -0.00732 0.16971 64 Ru -0.00410 0.06239 -0.32831 65 Ru -0.01052 -0.00430 0.27888 66 Ru -0.01742 0.01527 -0.19356 67 O 0.07750 -0.21110 -0.34972 68 O -0.32400 0.46894 0.60262 69 Ti 0.45124 0.58301 -0.26744 70 Ti 0.71354 -0.79738 -0.79470 71 Ti 0.06593 0.50944 1.02753 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 3.200028 0.009227 20.158143 ( 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 -0.005845 0.000192 23.364072 ( 0.0000, 0.0000, 0.0000) 9 O 3.205175 -0.024443 22.741227 ( 0.0000, 0.0000, 0.0000) 10 O 1.251215 1.543710 21.423890 ( 0.0000, 0.0000, 0.0000) 11 O 5.146380 1.544229 21.423413 ( 0.0000, 0.0000, 0.0000) 12 O -0.004760 -0.048263 25.812282 ( 0.0000, 0.0000, 0.0000) 13 O 4.404320 1.571063 24.665367 ( 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 3.199681 3.097383 20.172492 ( 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 0.010296 3.096842 23.406640 ( 0.0000, 0.0000, 0.0000) 23 O 3.193206 3.113322 22.743679 ( 0.0000, 0.0000, 0.0000) 24 O 1.240136 4.653715 21.426633 ( 0.0000, 0.0000, 0.0000) 25 O 5.155862 4.654285 21.422217 ( 0.0000, 0.0000, 0.0000) 26 O 0.024982 3.128942 25.741634 ( 0.0000, 0.0000, 0.0000) 27 O 4.283463 4.693433 24.677102 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197616 6.209405 20.164816 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.013413 6.214077 23.384882 ( 0.0000, 0.0000, 0.0000) 37 O 3.193169 6.222871 22.648877 ( 0.0000, 0.0000, 0.0000) 38 O 1.245720 7.774025 21.407032 ( 0.0000, 0.0000, 0.0000) 39 O 5.151901 7.772347 21.406272 ( 0.0000, 0.0000, 0.0000) 40 O 0.030016 6.193188 25.976783 ( 0.0000, 0.0000, 0.0000) 41 O 4.404466 7.679975 24.738862 ( 0.0000, 0.0000, 0.0000) 42 O 1.968124 7.700617 24.718333 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001334 0.002420 21.436059 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198241 1.510770 21.430995 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.175644 -0.011175 24.889987 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005041 1.513734 24.669263 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000221 3.094321 21.446635 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198678 4.647611 21.371320 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.065851 4.715425 24.773365 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000122 6.213365 21.420170 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198375 7.817686 21.395739 ( 0.0000, 0.0000, 0.0000) 67 O 3.177954 0.052426 26.601680 ( 0.0000, 0.0000, 0.0000) 68 O 1.962857 1.556669 24.652909 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.223247 6.297256 24.430095 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.245683 3.045624 24.519403 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.007451 7.736726 24.845132 ( 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 19:03:52 -1.86 +inf -524.957399 4 1 iter: 2 19:04:47 -1.02 -1.98 -655.712209 34 1 iter: 3 19:05:42 -1.48 -1.07 -525.058322 34 1 iter: 4 19:06:37 -2.02 -1.99 -523.236385 4 1 iter: 5 19:07:32 -2.53 -2.65 -523.141643 3 1 iter: 6 19:08:28 -3.08 -2.81 -523.124494 3 1 iter: 7 19:09:23 -3.37 -2.81 -523.102201 3 1 iter: 8 19:10:16 -3.55 -2.93 -523.183711 3 1 iter: 9 19:11:12 -4.23 -2.51 -523.134774 3 1 iter: 10 19:12:05 -3.96 -2.61 -523.079000 3 1 iter: 11 19:13:00 -4.14 -2.81 -523.128619 2 1 iter: 12 19:13:54 -4.23 -2.61 -523.058104 3 1 iter: 13 19:14:50 -4.37 -3.02 -523.057006 3 1 iter: 14 19:15:44 -4.46 -3.12 -523.053711 3 1 iter: 15 19:16:39 -4.86 -3.45 -523.056157 3 1 iter: 16 19:17:32 -4.60 -3.17 -523.058597 3 1 iter: 17 19:18:28 -5.00 -3.24 -523.057812 2 1 iter: 18 19:19:21 -5.12 -3.20 -523.053305 3 1 iter: 19 19:20:16 -5.50 -3.66 -523.053541 2 1 iter: 20 19:21:10 -5.56 -3.82 -523.053437 2 1 iter: 21 19:22:05 -5.79 -3.84 -523.053081 2 1 iter: 22 19:22:58 -6.07 -3.94 -523.053497 2 1 iter: 23 19:23:53 -6.30 -3.97 -523.053592 2 1 iter: 24 19:24:47 -6.34 -3.84 -523.052983 2 1 iter: 25 19:25:42 -6.33 -3.73 -523.052977 2 1 iter: 26 19:26:36 -6.57 -4.06 -523.053189 2 1 iter: 27 19:27:31 -6.73 -4.34 -523.053035 2 1 iter: 28 19:28:25 -7.05 -4.49 -523.053136 2 1 iter: 29 19:29:20 -7.42 -4.24 -523.053138 2 1 Converged after 29 iterations. Dipole moment: (-66.197564, -46.669797, -0.097408) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +430.793028 Potential: -586.550194 External: +0.000000 XC: -389.959055 Entropy (-ST): -1.666953 Local: +23.496560 -------------------------- Free energy: -523.886615 Extrapolated: -523.053138 Dipole-layer corrected work functions: 5.683332, 5.978860 eV Fermi level: -5.83110 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.97606 0.53996 0 329 -5.92128 0.47422 0 330 -5.84200 0.35150 0 331 -5.75752 0.21596 1 328 -5.92103 0.47388 1 329 -5.84705 0.35987 1 330 -5.80833 0.29555 1 331 -5.76082 0.22081 No gap Forces in eV/Ang: 0 O 0.00130 0.00099 -0.35197 1 O 0.00008 -0.00674 0.54453 2 O -0.45220 0.00362 -0.66282 3 O 0.45193 0.00445 -0.66177 4 O 0.00104 0.02102 -0.12144 5 O 0.00731 0.03325 0.36958 6 O 0.00762 0.01934 -0.04188 7 O -0.00736 0.01211 -0.03741 8 O -0.01983 0.12903 0.03036 9 O -0.05704 0.03183 0.33138 10 O -0.02654 0.02041 -0.00223 11 O -0.00353 0.05539 0.03053 12 O -0.06172 -0.03099 0.54413 13 O 0.25391 0.37422 0.47075 14 O 0.00041 0.00497 -0.31368 15 O -0.00068 0.01338 0.47600 16 O -0.45276 0.00013 -0.66508 17 O 0.45389 -0.00033 -0.66368 18 O -0.01838 -0.09897 -0.04447 19 O 0.00506 -0.04041 0.40248 20 O -0.01487 -0.01212 -0.01586 21 O 0.01987 -0.01536 -0.01939 22 O 0.24813 0.42378 0.07898 23 O -0.10678 0.04900 -0.71265 24 O 0.07372 0.02124 -0.09181 25 O -0.08287 0.01789 -0.08222 26 O 0.42577 0.02436 -0.45026 27 O -1.96053 -0.43940 0.96813 28 O 0.00041 -0.01725 -0.35039 29 O -0.00024 -0.00733 0.43376 30 O -0.44958 -0.00402 -0.66565 31 O 0.45057 -0.00495 -0.66598 32 O -0.00652 0.04334 -0.08135 33 O 0.00427 -0.06685 0.33957 34 O -0.01324 -0.01200 -0.01529 35 O 0.01111 -0.00560 -0.01442 36 O 0.21689 -0.63923 0.12268 37 O -0.06701 -0.02194 -0.25111 38 O 0.02742 -0.02639 -0.01518 39 O -0.05057 -0.07025 0.01579 40 O 0.25179 -0.19929 -0.41190 41 O 0.24923 -0.07374 0.18634 42 O -0.27263 -0.00841 0.32186 43 O -0.00215 0.00077 1.41506 44 O 0.00025 0.00434 1.42324 45 O 0.00081 -0.00721 1.41267 46 Ru 0.00055 -0.00241 1.64120 47 Ru 0.00232 -0.02070 -2.39956 48 Ru -0.00237 0.05658 -0.05382 49 Ru 0.00095 -0.00813 -0.28285 50 Ru -0.01537 -0.05847 -0.05835 51 Ru -0.01475 -0.07324 -0.18273 52 Ru -0.27332 0.12706 -0.26720 53 Ru 0.12449 0.15176 -0.24289 54 Ru -0.00193 -0.00023 1.62816 55 Ru -0.00220 0.01947 -2.35776 56 Ru 0.00599 -0.05725 0.18530 57 Ru 0.00288 -0.02301 -0.29953 58 Ru -0.00007 0.07956 0.07744 59 Ru -0.01470 0.06075 -0.27488 60 Ru 0.23640 -0.15807 -0.18391 61 Ru -0.00056 0.00270 1.63434 62 Ru 0.00047 0.00540 -2.37791 63 Ru 0.00009 -0.00235 0.13530 64 Ru -0.00317 0.05226 -0.32795 65 Ru -0.00390 -0.00539 0.30488 66 Ru -0.01082 -0.02247 -0.07568 67 O 0.07456 -0.20377 -0.38155 68 O -0.32810 0.33130 0.58635 69 Ti 0.39705 0.34674 0.04761 70 Ti 0.64570 -0.58408 -0.47031 71 Ti 0.04050 0.38042 0.86529 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 3.200118 0.010192 20.156821 ( 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 -0.006219 0.002430 23.362893 ( 0.0000, 0.0000, 0.0000) 9 O 3.204363 -0.023706 22.747032 ( 0.0000, 0.0000, 0.0000) 10 O 1.250860 1.544058 21.423953 ( 0.0000, 0.0000, 0.0000) 11 O 5.146219 1.545088 21.423972 ( 0.0000, 0.0000, 0.0000) 12 O -0.005643 -0.049251 25.821611 ( 0.0000, 0.0000, 0.0000) 13 O 4.406729 1.580928 24.673985 ( 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 3.199383 3.095496 20.172290 ( 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 0.014546 3.104688 23.408718 ( 0.0000, 0.0000, 0.0000) 23 O 3.191354 3.114337 22.738713 ( 0.0000, 0.0000, 0.0000) 24 O 1.241355 4.654288 21.425563 ( 0.0000, 0.0000, 0.0000) 25 O 5.154475 4.654744 21.421168 ( 0.0000, 0.0000, 0.0000) 26 O 0.031978 3.130023 25.733206 ( 0.0000, 0.0000, 0.0000) 27 O 4.247796 4.684613 24.692917 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197494 6.209867 20.164066 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.017293 6.203226 23.387449 ( 0.0000, 0.0000, 0.0000) 37 O 3.191983 6.222045 22.652945 ( 0.0000, 0.0000, 0.0000) 38 O 1.246440 7.773468 21.406864 ( 0.0000, 0.0000, 0.0000) 39 O 5.150780 7.771157 21.406591 ( 0.0000, 0.0000, 0.0000) 40 O 0.034220 6.190165 25.968825 ( 0.0000, 0.0000, 0.0000) 41 O 4.407110 7.676211 24.742255 ( 0.0000, 0.0000, 0.0000) 42 O 1.964458 7.698845 24.723693 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001065 0.002115 21.435279 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197877 1.507873 21.426461 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.171429 -0.009507 24.884018 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.003466 1.513212 24.664310 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000203 3.095278 21.447683 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198423 4.649027 21.363223 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.073511 4.711738 24.771371 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000249 6.213129 21.423875 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198114 7.818543 21.391472 ( 0.0000, 0.0000, 0.0000) 67 O 3.179126 0.049039 26.597304 ( 0.0000, 0.0000, 0.0000) 68 O 1.958861 1.565267 24.663229 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.229751 6.306875 24.424977 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.256852 3.032231 24.505181 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.008730 7.745221 24.861424 ( 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 19:31:29 -1.89 +inf -527.700678 3 1 iter: 2 19:32:23 -0.45 -1.79 -812.550705 37 1 iter: 3 19:33:18 -1.17 -0.95 -535.496468 36 1 iter: 4 19:34:13 -1.46 -1.64 -524.227459 4 1 iter: 5 19:35:07 -2.02 -2.12 -523.522539 4 1 iter: 6 19:36:02 -2.50 -2.45 -523.362359 4 1 iter: 7 19:36:57 -2.64 -2.68 -523.452306 3 1 iter: 8 19:37:52 -3.14 -2.45 -523.351271 3 1 iter: 9 19:38:46 -3.37 -2.63 -523.402491 3 1 iter: 10 19:39:41 -3.60 -2.49 -523.290938 2 1 iter: 11 19:40:36 -3.68 -2.82 -523.256569 3 1 iter: 12 19:41:31 -3.99 -3.14 -523.262127 2 1 iter: 13 19:42:26 -4.09 -2.98 -523.250539 2 1 iter: 14 19:43:21 -4.33 -3.25 -523.250965 3 1 iter: 15 19:44:16 -4.55 -3.42 -523.248111 3 1 iter: 16 19:45:11 -4.89 -3.64 -523.248442 2 1 iter: 17 19:46:06 -5.03 -3.55 -523.248538 2 1 iter: 18 19:47:01 -5.42 -3.60 -523.248042 2 1 iter: 19 19:47:56 -5.52 -3.81 -523.248161 2 1 iter: 20 19:48:51 -5.62 -3.93 -523.248597 2 1 iter: 21 19:49:46 -5.87 -3.87 -523.247859 3 1 iter: 22 19:50:40 -6.16 -3.91 -523.248479 3 1 iter: 23 19:51:35 -6.36 -4.13 -523.248344 2 1 iter: 24 19:52:30 -6.39 -4.29 -523.248535 2 1 iter: 25 19:53:25 -6.60 -4.21 -523.248281 2 1 iter: 26 19:54:20 -6.94 -4.55 -523.248335 2 1 iter: 27 19:55:14 -7.19 -4.47 -523.248369 2 1 iter: 28 19:56:10 -7.33 -4.54 -523.248395 2 1 iter: 29 19:57:04 -7.34 -4.69 -523.248276 2 1 iter: 30 19:57:59 -7.55 -4.76 -523.248334 2 1 Converged after 30 iterations. Dipole moment: (-67.461871, -46.757193, -0.104472) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +434.216477 Potential: -589.480690 External: +0.000000 XC: -390.646072 Entropy (-ST): -1.655174 Local: +23.489538 -------------------------- Free energy: -524.075921 Extrapolated: -523.248334 Dipole-layer corrected work functions: 5.683606, 6.000564 eV Fermi level: -5.84208 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.98785 0.54078 0 329 -5.93261 0.47469 0 330 -5.85423 0.35354 0 331 -5.76851 0.21596 1 328 -5.93639 0.47981 1 329 -5.85766 0.35923 1 330 -5.82082 0.29803 1 331 -5.77248 0.22179 No gap Forces in eV/Ang: 0 O 0.00103 0.00178 -0.35403 1 O -0.00042 -0.00617 0.54251 2 O -0.45092 0.00333 -0.66378 3 O 0.45061 0.00418 -0.66272 4 O -0.00205 -0.01501 -0.14760 5 O 0.00583 0.03498 0.36838 6 O 0.00964 0.01887 -0.04211 7 O -0.00900 0.01155 -0.03799 8 O -0.00860 0.09845 0.09452 9 O -0.07005 0.01919 0.32841 10 O -0.03724 0.01696 -0.00434 11 O 0.00974 0.05228 0.02838 12 O -0.06859 0.05668 0.53584 13 O 0.35479 0.15466 0.38681 14 O 0.00036 0.00672 -0.31354 15 O -0.00056 0.01387 0.47107 16 O -0.45175 0.00008 -0.66601 17 O 0.45299 -0.00036 -0.66463 18 O -0.01907 -0.08812 -0.07981 19 O 0.00359 -0.04160 0.40258 20 O -0.01498 -0.01248 -0.01180 21 O 0.01984 -0.01563 -0.01658 22 O 0.20881 0.36114 0.01383 23 O -0.09845 0.02391 -0.97538 24 O 0.06564 0.01060 -0.10827 25 O -0.07016 0.00888 -0.08747 26 O 0.38424 -0.02462 -0.32810 27 O -1.79941 -0.31830 0.95866 28 O 0.00042 -0.01829 -0.35125 29 O -0.00010 -0.00868 0.43118 30 O -0.44781 -0.00371 -0.66644 31 O 0.44856 -0.00465 -0.66687 32 O -0.00614 0.07102 -0.11476 33 O 0.00238 -0.06095 0.35385 34 O -0.00970 -0.01121 -0.01412 35 O 0.00771 -0.00442 -0.01363 36 O 0.21287 -0.61881 0.11647 37 O -0.05004 -0.01584 -0.50172 38 O 0.00919 -0.02100 -0.00586 39 O -0.03380 -0.06762 0.02781 40 O 0.21782 -0.21742 -0.27910 41 O 0.29314 0.06156 0.17233 42 O -0.25451 0.03473 0.28568 43 O -0.00240 0.00106 1.41333 44 O 0.00041 0.00435 1.42228 45 O 0.00084 -0.00749 1.41077 46 Ru 0.00040 -0.00210 1.63929 47 Ru 0.00248 -0.02003 -2.40015 48 Ru -0.00108 0.05798 -0.08962 49 Ru 0.00164 -0.00384 -0.28102 50 Ru -0.01604 -0.07166 -0.04556 51 Ru -0.00974 -0.01841 -0.12980 52 Ru -0.25796 0.12967 -0.21708 53 Ru 0.15636 0.22383 -0.15281 54 Ru -0.00197 0.00013 1.62511 55 Ru -0.00267 0.01951 -2.35740 56 Ru 0.00482 -0.06569 0.16424 57 Ru 0.00391 -0.01978 -0.29491 58 Ru 0.00386 0.08690 0.05515 59 Ru -0.02155 0.03614 -0.13428 60 Ru 0.18286 -0.08015 -0.22247 61 Ru -0.00049 0.00191 1.63214 62 Ru 0.00094 0.00519 -2.38052 63 Ru -0.00043 0.00370 0.10490 64 Ru -0.00214 0.04177 -0.32615 65 Ru 0.00257 -0.00761 0.31165 66 Ru -0.00589 -0.04594 0.00810 67 O 0.06760 -0.19159 -0.40787 68 O -0.30033 0.16508 0.49659 69 Ti 0.30936 0.16171 0.25486 70 Ti 0.45526 -0.33895 -0.18583 71 Ti 0.03118 0.29204 0.69782 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 3.200177 0.010780 20.155132 ( 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 -0.006465 0.004371 23.362369 ( 0.0000, 0.0000, 0.0000) 9 O 3.203347 -0.023087 22.753133 ( 0.0000, 0.0000, 0.0000) 10 O 1.250352 1.544380 21.424000 ( 0.0000, 0.0000, 0.0000) 11 O 5.146217 1.545944 21.424537 ( 0.0000, 0.0000, 0.0000) 12 O -0.006652 -0.049154 25.831354 ( 0.0000, 0.0000, 0.0000) 13 O 4.410433 1.588697 24.681987 ( 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 3.199062 3.093635 20.171648 ( 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 0.018488 3.112148 23.410078 ( 0.0000, 0.0000, 0.0000) 23 O 3.189507 3.115083 22.730622 ( 0.0000, 0.0000, 0.0000) 24 O 1.242528 4.654766 21.424260 ( 0.0000, 0.0000, 0.0000) 25 O 5.153186 4.655119 21.420022 ( 0.0000, 0.0000, 0.0000) 26 O 0.038734 3.130554 25.725936 ( 0.0000, 0.0000, 0.0000) 27 O 4.212196 4.676812 24.709403 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197370 6.210705 20.162885 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.021369 6.192064 23.390140 ( 0.0000, 0.0000, 0.0000) 37 O 3.190950 6.221218 22.654610 ( 0.0000, 0.0000, 0.0000) 38 O 1.246977 7.772945 21.406822 ( 0.0000, 0.0000, 0.0000) 39 O 5.149800 7.769939 21.407094 ( 0.0000, 0.0000, 0.0000) 40 O 0.038173 6.186776 25.962161 ( 0.0000, 0.0000, 0.0000) 41 O 4.410339 7.673841 24.745663 ( 0.0000, 0.0000, 0.0000) 42 O 1.960932 7.697412 24.728834 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000773 0.001675 21.434649 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197550 1.505416 21.422273 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.167244 -0.007758 24.878344 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.001417 1.513389 24.660220 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000236 3.096352 21.448469 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198066 4.650228 21.356286 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.081218 4.708803 24.768860 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000301 6.212839 21.427745 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197898 7.819222 21.387855 ( 0.0000, 0.0000, 0.0000) 67 O 3.180256 0.045641 26.592467 ( 0.0000, 0.0000, 0.0000) 68 O 1.955178 1.572328 24.672885 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.235388 6.314862 24.421777 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.266009 3.021134 24.493438 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.010012 7.753174 24.876449 ( 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 20:00:04 -1.98 +inf -526.506607 3 1 iter: 2 20:00:59 -0.73 -1.87 -739.325688 35 1 iter: 3 20:01:53 -1.30 -0.98 -530.890567 32 1 iter: 4 20:02:48 -1.64 -1.70 -523.901017 4 1 iter: 5 20:03:43 -2.18 -2.29 -523.574766 4 1 iter: 6 20:04:38 -2.70 -2.64 -523.518214 4 1 iter: 7 20:05:32 -2.97 -2.66 -523.504797 3 1 iter: 8 20:06:27 -3.39 -2.68 -523.523161 3 1 iter: 9 20:07:22 -3.71 -2.58 -523.510236 3 1 iter: 10 20:08:16 -3.82 -2.60 -523.441118 3 1 iter: 11 20:09:11 -3.94 -2.89 -523.427724 3 1 iter: 12 20:10:05 -4.30 -2.95 -523.423436 3 1 iter: 13 20:11:00 -4.18 -3.00 -523.414686 3 1 iter: 14 20:11:55 -4.38 -3.36 -523.417558 3 1 iter: 15 20:12:50 -4.73 -3.21 -523.422698 2 1 iter: 16 20:13:44 -4.83 -3.04 -523.412281 2 1 iter: 17 20:14:40 -5.28 -3.67 -523.412263 2 1 iter: 18 20:15:34 -5.30 -3.76 -523.411856 2 1 iter: 19 20:16:29 -5.57 -3.80 -523.412689 3 1 iter: 20 20:17:23 -5.95 -3.89 -523.412014 2 1 iter: 21 20:18:18 -6.12 -4.08 -523.412395 2 1 iter: 22 20:19:13 -6.46 -3.91 -523.412032 2 1 iter: 23 20:20:08 -6.42 -4.13 -523.412085 2 1 iter: 24 20:21:03 -6.75 -4.09 -523.412039 2 1 iter: 25 20:21:57 -6.87 -4.30 -523.412284 2 1 iter: 26 20:22:52 -6.90 -4.08 -523.412061 2 1 iter: 27 20:23:47 -6.87 -4.32 -523.412419 2 1 iter: 28 20:24:43 -7.27 -4.60 -523.412137 2 1 iter: 29 20:25:38 -7.45 -4.51 -523.412188 2 1 Converged after 29 iterations. Dipole moment: (-68.688442, -46.862952, -0.111092) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +437.042940 Potential: -591.917931 External: +0.000000 XC: -391.194810 Entropy (-ST): -1.644710 Local: +23.479968 -------------------------- Free energy: -524.234543 Extrapolated: -523.412188 Dipole-layer corrected work functions: 5.683022, 6.020064 eV Fermi level: -5.85154 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -5.99714 0.54062 0 329 -5.94273 0.47559 0 330 -5.86441 0.35475 0 331 -5.77825 0.21637 1 328 -5.94966 0.48490 1 329 -5.86689 0.35886 1 330 -5.83191 0.30072 1 331 -5.78253 0.22267 No gap Forces in eV/Ang: 0 O 0.00071 0.00223 -0.35389 1 O -0.00089 -0.00556 0.53981 2 O -0.45070 0.00297 -0.66316 3 O 0.45036 0.00384 -0.66210 4 O -0.00397 -0.04368 -0.16485 5 O 0.00411 0.03599 0.37033 6 O 0.01090 0.01811 -0.04218 7 O -0.00998 0.01074 -0.03852 8 O 0.00091 0.07304 0.14621 9 O -0.07812 0.01464 0.33289 10 O -0.04698 0.01271 -0.00781 11 O 0.02148 0.04883 0.02480 12 O -0.06962 0.13400 0.52695 13 O 0.42230 -0.04560 0.32636 14 O 0.00030 0.00856 -0.31136 15 O -0.00046 0.01421 0.46766 16 O -0.45185 0.00001 -0.66541 17 O 0.45314 -0.00045 -0.66400 18 O -0.01933 -0.08112 -0.10450 19 O 0.00243 -0.04261 0.40244 20 O -0.01594 -0.01275 -0.00803 21 O 0.02051 -0.01576 -0.01387 22 O 0.18698 0.32506 -0.04855 23 O -0.08453 -0.00304 -1.07510 24 O 0.05471 0.00206 -0.12356 25 O -0.05759 0.00213 -0.08991 26 O 0.35979 -0.01105 -0.24652 27 O -1.61659 -0.20504 0.94277 28 O 0.00041 -0.01919 -0.35014 29 O 0.00002 -0.00979 0.42906 30 O -0.44714 -0.00328 -0.66572 31 O 0.44771 -0.00423 -0.66623 32 O -0.00567 0.09525 -0.13207 33 O 0.00037 -0.05509 0.37047 34 O -0.00698 -0.01031 -0.01357 35 O 0.00513 -0.00321 -0.01345 36 O 0.20144 -0.60490 0.09228 37 O -0.03641 -0.00710 -0.64609 38 O -0.00706 -0.01677 0.00352 39 O -0.01815 -0.06510 0.03955 40 O 0.19703 -0.21171 -0.18468 41 O 0.31677 0.15738 0.15246 42 O -0.21855 0.05801 0.24806 43 O -0.00259 0.00122 1.41639 44 O 0.00054 0.00419 1.42518 45 O 0.00084 -0.00752 1.41313 46 Ru 0.00026 -0.00178 1.64063 47 Ru 0.00261 -0.01924 -2.39451 48 Ru -0.00001 0.05792 -0.12092 49 Ru 0.00252 0.00003 -0.27682 50 Ru -0.01607 -0.07988 -0.02817 51 Ru -0.00560 0.01928 -0.08124 52 Ru -0.21095 0.13229 -0.17819 53 Ru 0.16625 0.25985 -0.06184 54 Ru -0.00198 0.00045 1.62532 55 Ru -0.00308 0.01933 -2.35076 56 Ru 0.00374 -0.07466 0.14589 57 Ru 0.00505 -0.01606 -0.28773 58 Ru 0.00463 0.08611 0.02982 59 Ru -0.02408 0.01454 -0.02052 60 Ru 0.15649 -0.01465 -0.23556 61 Ru -0.00046 0.00122 1.63328 62 Ru 0.00133 0.00460 -2.37656 63 Ru -0.00090 0.01157 0.07803 64 Ru -0.00079 0.03174 -0.32068 65 Ru 0.00743 -0.00830 0.29885 66 Ru -0.00206 -0.05760 0.07794 67 O 0.07472 -0.18162 -0.41585 68 O -0.22990 0.08097 0.44577 69 Ti 0.22783 0.03119 0.37398 70 Ti 0.21328 -0.15241 0.02293 71 Ti -0.00148 0.21303 0.53742 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 3.200217 0.011035 20.153113 ( 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 -0.006600 0.006094 23.362482 ( 0.0000, 0.0000, 0.0000) 9 O 3.202166 -0.022481 22.759699 ( 0.0000, 0.0000, 0.0000) 10 O 1.249687 1.544664 21.424004 ( 0.0000, 0.0000, 0.0000) 11 O 5.146366 1.546807 21.425088 ( 0.0000, 0.0000, 0.0000) 12 O -0.007732 -0.048028 25.841616 ( 0.0000, 0.0000, 0.0000) 13 O 4.415210 1.594344 24.689720 ( 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 3.198716 3.091742 20.170648 ( 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 0.022402 3.119618 23.410683 ( 0.0000, 0.0000, 0.0000) 23 O 3.187731 3.115512 22.720946 ( 0.0000, 0.0000, 0.0000) 24 O 1.243626 4.655165 21.422675 ( 0.0000, 0.0000, 0.0000) 25 O 5.151983 4.655429 21.418776 ( 0.0000, 0.0000, 0.0000) 26 O 0.045586 3.131370 25.719272 ( 0.0000, 0.0000, 0.0000) 27 O 4.176791 4.669998 24.726724 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197244 6.211916 20.161420 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.025567 6.180365 23.392684 ( 0.0000, 0.0000, 0.0000) 37 O 3.190024 6.220454 22.654640 ( 0.0000, 0.0000, 0.0000) 38 O 1.247335 7.772442 21.406905 ( 0.0000, 0.0000, 0.0000) 39 O 5.148964 7.768676 21.407787 ( 0.0000, 0.0000, 0.0000) 40 O 0.042103 6.183283 25.956306 ( 0.0000, 0.0000, 0.0000) 41 O 4.414049 7.672540 24.749020 ( 0.0000, 0.0000, 0.0000) 42 O 1.957696 7.696166 24.733789 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000464 0.001107 21.434219 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197256 1.503277 21.418455 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.163468 -0.005866 24.872856 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.000872 1.514022 24.657073 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000279 3.097473 21.448966 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197659 4.651226 21.350378 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.089152 4.706526 24.766056 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000293 6.212521 21.431662 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197716 7.819798 21.384917 ( 0.0000, 0.0000, 0.0000) 67 O 3.181566 0.042156 26.587208 ( 0.0000, 0.0000, 0.0000) 68 O 1.952274 1.578809 24.682493 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.240289 6.321709 24.419764 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.272400 3.011748 24.483573 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.010925 7.760614 24.890283 ( 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 20:27:44 -2.04 +inf -524.753770 4 1 iter: 2 20:28:38 -1.32 -2.08 -607.767309 36 1 iter: 3 20:29:33 -1.62 -1.18 -523.949188 37 1 iter: 4 20:30:27 -2.38 -2.43 -523.677916 3 1 iter: 5 20:31:22 -2.89 -2.61 -523.606539 3 1 iter: 6 20:32:15 -3.31 -2.85 -523.595979 3 1 iter: 7 20:33:10 -3.66 -3.02 -523.572796 3 1 iter: 8 20:34:04 -3.76 -3.11 -523.689741 3 1 iter: 9 20:34:58 -4.17 -2.51 -523.647753 3 1 iter: 10 20:35:52 -4.08 -2.59 -523.563769 3 1 iter: 11 20:36:47 -4.27 -3.07 -523.562757 3 1 iter: 12 20:37:41 -4.46 -3.09 -523.559707 3 1 iter: 13 20:38:35 -4.36 -3.23 -523.561575 3 1 iter: 14 20:39:30 -4.71 -3.26 -523.556558 3 1 iter: 15 20:40:25 -5.12 -3.52 -523.560903 3 1 iter: 16 20:41:19 -5.02 -3.23 -523.555297 2 1 iter: 17 20:42:14 -5.53 -3.89 -523.555889 2 1 iter: 18 20:43:08 -5.45 -3.71 -523.555933 3 1 iter: 19 20:44:03 -6.10 -3.83 -523.555820 2 1 iter: 20 20:44:57 -5.92 -3.85 -523.555794 2 1 iter: 21 20:45:52 -6.39 -4.13 -523.555796 2 1 iter: 22 20:46:46 -6.72 -4.22 -523.555686 1 1 iter: 23 20:47:41 -6.75 -4.37 -523.555658 2 1 iter: 24 20:48:34 -6.90 -4.18 -523.555969 2 1 iter: 25 20:49:29 -7.00 -4.17 -523.555612 2 1 iter: 26 20:50:23 -7.22 -4.57 -523.555691 2 1 iter: 27 20:51:18 -7.71 -4.90 -523.555698 2 1 Converged after 27 iterations. Dipole moment: (-69.896402, -47.001861, -0.116790) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +439.306891 Potential: -593.902121 External: +0.000000 XC: -391.626171 Entropy (-ST): -1.635127 Local: +23.483267 -------------------------- Free energy: -524.373262 Extrapolated: -523.555698 Dipole-layer corrected work functions: 5.682918, 6.037248 eV Fermi level: -5.86008 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.00522 0.54014 0 329 -5.95130 0.47563 0 330 -5.87349 0.35564 0 331 -5.78695 0.21661 1 328 -5.95986 0.48707 1 329 -5.87475 0.35774 1 330 -5.84205 0.30337 1 331 -5.79134 0.22307 No gap Forces in eV/Ang: 0 O 0.00035 0.00252 -0.35502 1 O -0.00126 -0.00500 0.53563 2 O -0.45132 0.00251 -0.66309 3 O 0.45095 0.00341 -0.66203 4 O -0.00502 -0.06540 -0.17369 5 O 0.00219 0.03585 0.37309 6 O 0.01247 0.01724 -0.04358 7 O -0.01143 0.00975 -0.04049 8 O 0.00966 0.04952 0.18558 9 O -0.08089 0.02206 0.31846 10 O -0.05475 0.00797 -0.01146 11 O 0.03144 0.04379 0.02047 12 O -0.06375 0.19597 0.53088 13 O 0.44971 -0.20019 0.26709 14 O 0.00019 0.01029 -0.31059 15 O -0.00032 0.01461 0.46405 16 O -0.45283 -0.00006 -0.66533 17 O 0.45413 -0.00055 -0.66390 18 O -0.01882 -0.07366 -0.11961 19 O 0.00115 -0.04391 0.39983 20 O -0.01650 -0.01284 -0.00550 21 O 0.02072 -0.01570 -0.01237 22 O 0.16666 0.26787 -0.08809 23 O -0.05934 -0.03202 -1.07177 24 O 0.04366 -0.00446 -0.13363 25 O -0.04531 -0.00350 -0.08905 26 O 0.32589 0.01105 -0.16495 27 O -1.49505 -0.10267 0.91663 28 O 0.00032 -0.02001 -0.35003 29 O 0.00014 -0.01077 0.42622 30 O -0.44735 -0.00273 -0.66556 31 O 0.44783 -0.00366 -0.66614 32 O -0.00494 0.11227 -0.13505 33 O -0.00179 -0.04885 0.38624 34 O -0.00388 -0.00950 -0.01512 35 O 0.00216 -0.00212 -0.01543 36 O 0.15855 -0.55452 0.04217 37 O -0.01992 0.00238 -0.71530 38 O -0.02049 -0.01323 0.01353 39 O -0.00423 -0.06092 0.05083 40 O 0.19478 -0.19820 -0.09195 41 O 0.32558 0.22729 0.12736 42 O -0.17128 0.07719 0.21206 43 O -0.00269 0.00143 1.41777 44 O 0.00062 0.00378 1.42633 45 O 0.00084 -0.00724 1.41375 46 Ru 0.00013 -0.00149 1.64187 47 Ru 0.00267 -0.01778 -2.39402 48 Ru 0.00080 0.05718 -0.15207 49 Ru 0.00359 0.00356 -0.27451 50 Ru -0.01558 -0.08247 -0.01329 51 Ru -0.00275 0.04771 -0.04584 52 Ru -0.14330 0.12888 -0.15536 53 Ru 0.16487 0.28068 0.01650 54 Ru -0.00197 0.00055 1.62567 55 Ru -0.00341 0.01912 -2.34915 56 Ru 0.00267 -0.08381 0.12586 57 Ru 0.00633 -0.01156 -0.28246 58 Ru 0.00594 0.08553 0.00149 59 Ru -0.02511 -0.00331 0.06032 60 Ru 0.16064 0.04156 -0.23665 61 Ru -0.00043 0.00074 1.63447 62 Ru 0.00159 0.00351 -2.37751 63 Ru -0.00140 0.02018 0.05104 64 Ru 0.00072 0.02182 -0.31594 65 Ru 0.01226 -0.01359 0.26932 66 Ru -0.00019 -0.06494 0.12554 67 O 0.08338 -0.17553 -0.39932 68 O -0.17910 0.02278 0.38281 69 Ti 0.15449 -0.06543 0.44232 70 Ti 0.01999 -0.06977 0.14629 71 Ti -0.02086 0.13360 0.40493 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 3.200245 0.011005 20.150865 ( 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 -0.006624 0.007581 23.363167 ( 0.0000, 0.0000, 0.0000) 9 O 3.200898 -0.021740 22.766357 ( 0.0000, 0.0000, 0.0000) 10 O 1.248888 1.544898 21.423955 ( 0.0000, 0.0000, 0.0000) 11 O 5.146654 1.547644 21.425605 ( 0.0000, 0.0000, 0.0000) 12 O -0.008777 -0.046035 25.852421 ( 0.0000, 0.0000, 0.0000) 13 O 4.420558 1.598141 24.697010 ( 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 3.198362 3.089865 20.169398 ( 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 0.026231 3.126630 23.410779 ( 0.0000, 0.0000, 0.0000) 23 O 3.186223 3.115564 22.710864 ( 0.0000, 0.0000, 0.0000) 24 O 1.244627 4.655490 21.420873 ( 0.0000, 0.0000, 0.0000) 25 O 5.150885 4.655676 21.417476 ( 0.0000, 0.0000, 0.0000) 26 O 0.052292 3.132540 25.713407 ( 0.0000, 0.0000, 0.0000) 27 O 4.141423 4.664255 24.744504 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197123 6.213411 20.159854 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.029355 6.168836 23.394634 ( 0.0000, 0.0000, 0.0000) 37 O 3.189275 6.219800 22.653615 ( 0.0000, 0.0000, 0.0000) 38 O 1.247526 7.771967 21.407122 ( 0.0000, 0.0000, 0.0000) 39 O 5.148280 7.767414 21.408659 ( 0.0000, 0.0000, 0.0000) 40 O 0.046208 6.179826 25.951435 ( 0.0000, 0.0000, 0.0000) 41 O 4.418069 7.672145 24.752180 ( 0.0000, 0.0000, 0.0000) 42 O 1.954934 7.695157 24.738492 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000148 0.000463 21.433960 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196987 1.501457 21.414970 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.160454 -0.003922 24.867485 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.003244 1.515051 24.654833 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000340 3.098648 21.449117 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197227 4.652028 21.345347 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.097447 4.704902 24.763105 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000220 6.212121 21.435392 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197549 7.820260 21.382561 ( 0.0000, 0.0000, 0.0000) 67 O 3.183066 0.038583 26.581859 ( 0.0000, 0.0000, 0.0000) 68 O 1.949873 1.584779 24.691681 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.244454 6.327532 24.418617 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.276489 3.003009 24.474946 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.011604 7.767279 24.902946 ( 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 20:53:22 -2.08 +inf -524.985396 4 1 iter: 2 20:54:18 -1.28 -2.06 -616.161085 37 1 iter: 3 20:55:13 -1.59 -1.15 -524.204701 37 1 iter: 4 20:56:08 -2.35 -2.36 -523.790648 3 1 iter: 5 20:57:03 -2.79 -2.68 -523.723578 3 1 iter: 6 20:57:57 -3.27 -2.97 -523.718893 3 1 iter: 7 20:58:51 -3.66 -3.02 -523.698576 3 1 iter: 8 20:59:44 -3.84 -3.18 -523.779501 3 1 iter: 9 21:00:37 -4.35 -2.59 -523.773404 2 1 iter: 10 21:01:30 -4.21 -2.60 -523.695704 3 1 iter: 11 21:02:23 -4.10 -3.01 -523.686502 3 1 iter: 12 21:03:16 -4.44 -3.21 -523.686260 3 1 iter: 13 21:04:09 -4.32 -3.25 -523.686599 3 1 iter: 14 21:05:02 -4.78 -3.40 -523.684590 2 1 iter: 15 21:05:55 -4.80 -3.41 -523.704567 3 1 iter: 16 21:06:48 -4.54 -2.91 -523.684626 3 1 iter: 17 21:07:41 -5.06 -3.35 -523.683513 3 1 iter: 18 21:08:34 -5.30 -3.51 -523.683061 3 1 iter: 19 21:09:26 -5.75 -3.80 -523.682234 3 1 iter: 20 21:10:19 -6.01 -4.06 -523.682401 2 1 iter: 21 21:11:13 -6.19 -4.03 -523.682637 2 1 iter: 22 21:12:06 -6.30 -4.05 -523.682457 2 1 iter: 23 21:12:59 -6.29 -3.92 -523.682849 2 1 iter: 24 21:13:52 -6.38 -3.72 -523.682521 2 1 iter: 25 21:14:45 -6.53 -4.10 -523.682428 2 1 iter: 26 21:15:38 -6.70 -4.42 -523.682339 2 1 iter: 27 21:16:31 -7.17 -4.60 -523.682513 2 1 iter: 28 21:17:24 -7.30 -4.40 -523.682382 2 1 iter: 29 21:18:17 -7.18 -4.68 -523.682401 2 1 iter: 30 21:19:10 -7.54 -4.75 -523.682399 2 1 Converged after 30 iterations. Dipole moment: (-71.064066, -47.173830, -0.122109) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +441.099752 Potential: -595.503180 External: +0.000000 XC: -391.962815 Entropy (-ST): -1.626252 Local: +23.496971 -------------------------- Free energy: -524.495525 Extrapolated: -523.682399 Dipole-layer corrected work functions: 5.683387, 6.053855 eV Fermi level: -5.86862 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.01291 0.53926 0 329 -5.95962 0.47534 0 330 -5.88245 0.35635 0 331 -5.79553 0.21667 1 328 -5.96876 0.48755 1 329 -5.88253 0.35648 1 330 -5.85201 0.30571 1 331 -5.79991 0.22312 No gap Forces in eV/Ang: 0 O -0.00001 0.00265 -0.35611 1 O -0.00153 -0.00456 0.53243 2 O -0.45129 0.00234 -0.66383 3 O 0.45092 0.00323 -0.66280 4 O -0.00491 -0.07960 -0.17485 5 O -0.00001 0.03473 0.37727 6 O 0.01435 0.01641 -0.04636 7 O -0.01330 0.00881 -0.04398 8 O 0.01691 0.03118 0.21606 9 O -0.07326 0.01631 0.28903 10 O -0.05923 0.00264 -0.01534 11 O 0.03824 0.03827 0.01636 12 O -0.04202 0.22528 0.48763 13 O 0.43505 -0.29272 0.21166 14 O -0.00003 0.01195 -0.31022 15 O -0.00019 0.01544 0.46234 16 O -0.45318 -0.00007 -0.66598 17 O 0.45446 -0.00060 -0.66454 18 O -0.01769 -0.06394 -0.12644 19 O -0.00023 -0.04478 0.39485 20 O -0.01693 -0.01284 -0.00411 21 O 0.02073 -0.01552 -0.01195 22 O 0.13524 0.18666 -0.10177 23 O -0.04114 -0.03291 -1.02711 24 O 0.03461 -0.00858 -0.14254 25 O -0.03657 -0.00853 -0.08738 26 O 0.26380 0.02973 -0.07085 27 O -1.42110 -0.03293 0.87945 28 O 0.00021 -0.02080 -0.35048 29 O 0.00023 -0.01181 0.42521 30 O -0.44703 -0.00250 -0.66620 31 O 0.44745 -0.00342 -0.66683 32 O -0.00379 0.11895 -0.12643 33 O -0.00364 -0.04312 0.39891 34 O -0.00054 -0.00883 -0.01851 35 O -0.00103 -0.00127 -0.01926 36 O 0.13614 -0.50970 0.03050 37 O -0.00279 0.01124 -0.73531 38 O -0.03129 -0.01008 0.02412 39 O 0.00728 -0.05582 0.06179 40 O 0.19688 -0.19442 -0.01453 41 O 0.32887 0.26901 0.09629 42 O -0.13273 0.09430 0.18166 43 O -0.00269 0.00145 1.41655 44 O 0.00067 0.00396 1.42430 45 O 0.00082 -0.00739 1.41129 46 Ru -0.00002 -0.00141 1.64166 47 Ru 0.00267 -0.01568 -2.39582 48 Ru 0.00150 0.05566 -0.18254 49 Ru 0.00482 0.00698 -0.27273 50 Ru -0.01464 -0.08125 0.00497 51 Ru -0.00018 0.06624 -0.02094 52 Ru -0.07022 0.11826 -0.12908 53 Ru 0.15090 0.28318 0.08644 54 Ru -0.00193 0.00138 1.62465 55 Ru -0.00360 0.01895 -2.35107 56 Ru 0.00172 -0.09240 0.10544 57 Ru 0.00761 -0.00676 -0.27807 58 Ru 0.00580 0.08044 -0.02494 59 Ru -0.02286 -0.01589 0.11733 60 Ru 0.16205 0.08871 -0.22537 61 Ru -0.00040 -0.00027 1.63430 62 Ru 0.00174 0.00159 -2.38071 63 Ru -0.00182 0.02877 0.02541 64 Ru 0.00222 0.01226 -0.31115 65 Ru 0.01347 -0.01723 0.22724 66 Ru 0.00094 -0.06757 0.15797 67 O 0.08373 -0.16692 -0.36934 68 O -0.12305 -0.05234 0.27934 69 Ti 0.08998 -0.13981 0.47551 70 Ti -0.09787 -0.03750 0.21413 71 Ti -0.02573 0.08130 0.33082 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 3.200272 0.010758 20.148494 ( 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 -0.006549 0.008866 23.364371 ( 0.0000, 0.0000, 0.0000) 9 O 3.199695 -0.021066 22.772806 ( 0.0000, 0.0000, 0.0000) 10 O 1.248003 1.545065 21.423845 ( 0.0000, 0.0000, 0.0000) 11 O 5.147044 1.548437 21.426079 ( 0.0000, 0.0000, 0.0000) 12 O -0.009552 -0.043587 25.862964 ( 0.0000, 0.0000, 0.0000) 13 O 4.425918 1.600688 24.703757 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198011 3.088072 20.167996 ( 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 0.029751 3.132702 23.410677 ( 0.0000, 0.0000, 0.0000) 23 O 3.184917 3.115615 22.700817 ( 0.0000, 0.0000, 0.0000) 24 O 1.245541 4.655761 21.418867 ( 0.0000, 0.0000, 0.0000) 25 O 5.149867 4.655854 21.416140 ( 0.0000, 0.0000, 0.0000) 26 O 0.058353 3.133986 25.708684 ( 0.0000, 0.0000, 0.0000) 27 O 4.105984 4.659314 24.762384 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197014 6.215050 20.158341 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.032957 6.157551 23.396482 ( 0.0000, 0.0000, 0.0000) 37 O 3.188736 6.219273 22.651937 ( 0.0000, 0.0000, 0.0000) 38 O 1.247567 7.771523 21.407487 ( 0.0000, 0.0000, 0.0000) 39 O 5.147742 7.766182 21.409706 ( 0.0000, 0.0000, 0.0000) 40 O 0.050492 6.176296 25.947497 ( 0.0000, 0.0000, 0.0000) 41 O 4.422333 7.672400 24.755001 ( 0.0000, 0.0000, 0.0000) 42 O 1.952560 7.694430 24.742942 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000164 -0.000218 21.433933 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196750 1.499908 21.411777 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.158344 -0.002039 24.862393 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.005514 1.516303 24.653503 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000400 3.099808 21.448929 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196817 4.652673 21.341080 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.105865 4.703901 24.760173 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000127 6.211665 21.438730 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197395 7.820635 21.380718 ( 0.0000, 0.0000, 0.0000) 67 O 3.184623 0.035005 26.576631 ( 0.0000, 0.0000, 0.0000) 68 O 1.948085 1.589776 24.699705 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.247898 6.332379 24.418101 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.279135 2.994511 24.467172 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.012219 7.773365 24.914972 ( 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 21:21:13 -2.12 +inf -525.612845 4 1 iter: 2 21:22:06 -1.11 -1.98 -653.480886 36 1 iter: 3 21:22:59 -1.50 -1.08 -526.024822 35 1 iter: 4 21:23:52 -2.02 -1.94 -523.966170 3 1 iter: 5 21:24:45 -2.47 -2.61 -523.861136 3 1 iter: 6 21:25:38 -3.04 -2.90 -523.846281 3 1 iter: 7 21:26:31 -3.33 -2.84 -523.827135 3 1 iter: 8 21:27:24 -3.70 -3.00 -523.860226 3 1 iter: 9 21:28:18 -4.12 -2.69 -523.836111 2 1 iter: 10 21:29:11 -4.02 -2.80 -523.823814 3 1 iter: 11 21:30:04 -4.14 -2.84 -523.800913 3 1 iter: 12 21:30:56 -4.42 -3.13 -523.803506 3 1 iter: 13 21:31:49 -4.25 -3.11 -523.798004 3 1 iter: 14 21:32:43 -4.84 -3.46 -523.795353 3 1 iter: 15 21:33:36 -5.14 -3.74 -523.794525 3 1 iter: 16 21:34:29 -5.39 -3.68 -523.796958 3 1 iter: 17 21:35:22 -5.50 -3.44 -523.795015 2 1 iter: 18 21:36:15 -5.64 -3.97 -523.794658 2 1 iter: 19 21:37:08 -6.09 -3.93 -523.794725 2 1 iter: 20 21:38:01 -6.14 -4.12 -523.794850 2 1 iter: 21 21:38:54 -6.36 -4.07 -523.794389 2 1 iter: 22 21:39:47 -6.54 -3.93 -523.794690 2 1 iter: 23 21:40:40 -6.62 -4.15 -523.794780 2 1 iter: 24 21:41:33 -6.73 -4.05 -523.794720 2 1 iter: 25 21:42:26 -6.66 -4.46 -523.794667 2 1 iter: 26 21:43:20 -6.69 -4.14 -523.794800 2 1 iter: 27 21:44:17 -7.41 -4.50 -523.794750 2 1 Converged after 27 iterations. Dipole moment: (-72.173345, -47.335519, -0.127856) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +442.375204 Potential: -596.649396 External: +0.000000 XC: -392.218555 Entropy (-ST): -1.618285 Local: +23.507140 -------------------------- Free energy: -524.603892 Extrapolated: -523.794750 Dipole-layer corrected work functions: 5.682764, 6.070668 eV Fermi level: -5.87672 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.01942 0.53762 0 329 -5.96828 0.47610 0 330 -5.89090 0.35694 0 331 -5.80357 0.21658 1 328 -5.97755 0.48847 1 329 -5.89030 0.35593 1 330 -5.86134 0.30776 1 331 -5.80812 0.22328 No gap Forces in eV/Ang: 0 O -0.00043 0.00256 -0.35641 1 O -0.00177 -0.00398 0.52811 2 O -0.45098 0.00206 -0.66364 3 O 0.45061 0.00292 -0.66264 4 O -0.00277 -0.08890 -0.17141 5 O -0.00228 0.03314 0.38301 6 O 0.01576 0.01556 -0.04820 7 O -0.01479 0.00786 -0.04650 8 O 0.02246 0.01313 0.23840 9 O -0.06988 0.01158 0.25498 10 O -0.05974 -0.00235 -0.01808 11 O 0.04201 0.03267 0.01335 12 O -0.01850 0.25215 0.43721 13 O 0.38856 -0.37318 0.14222 14 O -0.00015 0.01356 -0.30925 15 O -0.00011 0.01588 0.46034 16 O -0.45322 -0.00018 -0.66576 17 O 0.45446 -0.00075 -0.66431 18 O -0.01578 -0.05283 -0.12498 19 O -0.00168 -0.04542 0.38787 20 O -0.01787 -0.01276 -0.00196 21 O 0.02119 -0.01525 -0.01060 22 O 0.11079 0.11210 -0.10601 23 O -0.01273 -0.05230 -0.95690 24 O 0.02512 -0.01230 -0.14511 25 O -0.03119 -0.01334 -0.08225 26 O 0.22506 0.04397 -0.01620 27 O -1.30148 0.04586 0.81924 28 O 0.00008 -0.02146 -0.35029 29 O 0.00028 -0.01247 0.42373 30 O -0.44645 -0.00203 -0.66596 31 O 0.44685 -0.00294 -0.66664 32 O -0.00244 0.11775 -0.11108 33 O -0.00537 -0.03787 0.41098 34 O 0.00228 -0.00826 -0.02114 35 O -0.00373 -0.00058 -0.02231 36 O 0.11885 -0.43489 -0.00737 37 O 0.01465 0.01771 -0.72011 38 O -0.03988 -0.00753 0.03571 39 O 0.01709 -0.04909 0.07192 40 O 0.18346 -0.18822 0.05247 41 O 0.32258 0.28837 0.05791 42 O -0.09390 0.10325 0.14005 43 O -0.00266 0.00167 1.42239 44 O 0.00068 0.00364 1.42911 45 O 0.00077 -0.00715 1.41582 46 Ru -0.00016 -0.00112 1.64244 47 Ru 0.00264 -0.01388 -2.39316 48 Ru 0.00208 0.05376 -0.21076 49 Ru 0.00619 0.00933 -0.27004 50 Ru -0.01354 -0.07821 0.02808 51 Ru 0.00198 0.07181 -0.00060 52 Ru -0.00529 0.10050 -0.09462 53 Ru 0.13224 0.27429 0.14405 54 Ru -0.00191 0.00163 1.62481 55 Ru -0.00369 0.01857 -2.34806 56 Ru 0.00089 -0.10091 0.08707 57 Ru 0.00892 -0.00249 -0.27332 58 Ru 0.00425 0.06995 -0.04314 59 Ru -0.01814 -0.02140 0.15469 60 Ru 0.16879 0.12150 -0.20343 61 Ru -0.00038 -0.00089 1.63520 62 Ru 0.00183 0.00018 -2.37892 63 Ru -0.00220 0.03745 0.00382 64 Ru 0.00374 0.00466 -0.30505 65 Ru 0.01228 -0.01763 0.18498 66 Ru 0.00157 -0.06195 0.18314 67 O 0.08080 -0.15434 -0.34284 68 O -0.06153 -0.10276 0.21871 69 Ti 0.02983 -0.18692 0.48165 70 Ti -0.16971 -0.01149 0.24973 71 Ti -0.02888 0.05209 0.26594 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 3.200328 0.010311 20.145979 ( 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 -0.006385 0.009950 23.366116 ( 0.0000, 0.0000, 0.0000) 9 O 3.198463 -0.020443 22.779099 ( 0.0000, 0.0000, 0.0000) 10 O 1.247053 1.545168 21.423679 ( 0.0000, 0.0000, 0.0000) 11 O 5.147520 1.549197 21.426532 ( 0.0000, 0.0000, 0.0000) 12 O -0.010029 -0.040562 25.873346 ( 0.0000, 0.0000, 0.0000) 13 O 4.431023 1.601902 24.709797 ( 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 3.197669 3.086358 20.166493 ( 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 0.033102 3.137946 23.410446 ( 0.0000, 0.0000, 0.0000) 23 O 3.183966 3.115360 22.690695 ( 0.0000, 0.0000, 0.0000) 24 O 1.246367 4.655975 21.416669 ( 0.0000, 0.0000, 0.0000) 25 O 5.148867 4.655958 21.414777 ( 0.0000, 0.0000, 0.0000) 26 O 0.064195 3.135676 25.704571 ( 0.0000, 0.0000, 0.0000) 27 O 4.070506 4.655377 24.780435 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196921 6.216784 20.156924 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.036498 6.146747 23.397831 ( 0.0000, 0.0000, 0.0000) 37 O 3.188432 6.218849 22.649734 ( 0.0000, 0.0000, 0.0000) 38 O 1.247461 7.771102 21.408040 ( 0.0000, 0.0000, 0.0000) 39 O 5.147341 7.764980 21.410961 ( 0.0000, 0.0000, 0.0000) 40 O 0.054822 6.172630 25.944417 ( 0.0000, 0.0000, 0.0000) 41 O 4.426872 7.673156 24.757387 ( 0.0000, 0.0000, 0.0000) 42 O 1.950557 7.693926 24.747027 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000476 -0.000948 21.434237 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196540 1.498483 21.408821 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.157057 -0.000278 24.857657 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.007676 1.517745 24.653023 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000442 3.100908 21.448482 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196458 4.653244 21.337401 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.114583 4.703409 24.757318 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000044 6.211191 21.441745 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197247 7.821014 21.379388 ( 0.0000, 0.0000, 0.0000) 67 O 3.186232 0.031404 26.571321 ( 0.0000, 0.0000, 0.0000) 68 O 1.946996 1.594065 24.707248 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.250657 6.336508 24.418098 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.280842 2.986189 24.459964 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.012776 7.779207 24.926586 ( 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 21:46:19 -2.17 +inf -524.427782 4 1 iter: 2 21:47:13 -1.69 -2.25 -562.434185 34 1 iter: 3 21:48:06 -1.94 -1.37 -524.221778 34 1 iter: 4 21:48:59 -2.57 -2.35 -523.974039 4 1 iter: 5 21:49:52 -3.40 -2.74 -523.921985 3 1 iter: 6 21:50:45 -3.84 -3.09 -523.915249 3 1 iter: 7 21:51:38 -3.79 -3.16 -523.900318 3 1 iter: 8 21:52:31 -3.62 -3.25 -524.048674 3 1 iter: 9 21:53:24 -3.93 -2.49 -523.902306 3 1 iter: 10 21:54:17 -4.76 -3.29 -523.898744 2 1 iter: 11 21:55:10 -4.58 -3.39 -523.898483 2 1 iter: 12 21:56:02 -4.80 -3.36 -523.896956 3 1 iter: 13 21:56:55 -5.13 -3.51 -523.898008 3 1 iter: 14 21:57:48 -5.23 -3.73 -523.896382 2 1 iter: 15 21:58:42 -5.78 -3.88 -523.896481 2 1 iter: 16 21:59:34 -5.76 -3.92 -523.896450 2 1 iter: 17 22:00:27 -5.88 -4.07 -523.896678 3 1 iter: 18 22:01:20 -6.13 -3.69 -523.896479 2 1 iter: 19 22:02:13 -6.49 -4.02 -523.896373 2 1 iter: 20 22:03:06 -6.69 -4.13 -523.896496 2 1 iter: 21 22:03:59 -6.71 -4.34 -523.896532 2 1 iter: 22 22:04:52 -6.69 -4.48 -523.896436 2 1 iter: 23 22:05:45 -7.13 -4.67 -523.896550 2 1 iter: 24 22:06:38 -7.60 -4.41 -523.896517 2 1 Converged after 24 iterations. Dipole moment: (-73.253065, -47.493475, -0.133037) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +443.563050 Potential: -597.725439 External: +0.000000 XC: -392.440163 Entropy (-ST): -1.610669 Local: +23.511368 -------------------------- Free energy: -524.701852 Extrapolated: -523.896517 Dipole-layer corrected work functions: 5.682711, 6.086334 eV Fermi level: -5.88452 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.02543 0.53574 0 329 -5.97624 0.47631 0 330 -5.89913 0.35763 0 331 -5.81124 0.21638 1 328 -5.98558 0.48875 1 329 -5.89766 0.35520 1 330 -5.87013 0.30939 1 331 -5.81589 0.22324 No gap Forces in eV/Ang: 0 O -0.00086 0.00269 -0.35662 1 O -0.00198 -0.00356 0.52438 2 O -0.45016 0.00170 -0.66373 3 O 0.44980 0.00252 -0.66279 4 O -0.00016 -0.09685 -0.16148 5 O -0.00465 0.03085 0.39127 6 O 0.01769 0.01470 -0.04977 7 O -0.01687 0.00688 -0.04875 8 O 0.02784 0.00102 0.25342 9 O -0.06907 0.01791 0.22538 10 O -0.05766 -0.00710 -0.01877 11 O 0.04423 0.02647 0.01216 12 O -0.00570 0.26190 0.40873 13 O 0.36956 -0.41439 0.10283 14 O -0.00038 0.01486 -0.30842 15 O -0.00002 0.01637 0.45932 16 O -0.45279 -0.00016 -0.66583 17 O 0.45398 -0.00081 -0.66436 18 O -0.01340 -0.04320 -0.11896 19 O -0.00323 -0.04600 0.38065 20 O -0.01812 -0.01243 0.00032 21 O 0.02094 -0.01476 -0.00908 22 O 0.10643 0.08030 -0.11055 23 O 0.02778 -0.07830 -0.93096 24 O 0.01861 -0.01665 -0.14076 25 O -0.02728 -0.01812 -0.07748 26 O 0.21280 0.05408 0.01910 27 O -1.25742 0.06939 0.78397 28 O -0.00006 -0.02213 -0.35002 29 O 0.00032 -0.01288 0.42338 30 O -0.44544 -0.00158 -0.66597 31 O 0.44585 -0.00248 -0.66669 32 O -0.00161 0.11618 -0.09435 33 O -0.00712 -0.03266 0.42006 34 O 0.00563 -0.00800 -0.02385 35 O -0.00697 -0.00018 -0.02538 36 O 0.10829 -0.41116 -0.02875 37 O 0.02601 0.02043 -0.68799 38 O -0.04602 -0.00535 0.04808 39 O 0.02499 -0.04051 0.08056 40 O 0.18513 -0.19125 0.10106 41 O 0.30704 0.29617 0.02525 42 O -0.06474 0.10750 0.09656 43 O -0.00254 0.00161 1.42313 44 O 0.00067 0.00340 1.42874 45 O 0.00069 -0.00673 1.41521 46 Ru -0.00031 -0.00106 1.64082 47 Ru 0.00257 -0.01219 -2.39375 48 Ru 0.00268 0.05123 -0.23876 49 Ru 0.00767 0.01080 -0.26706 50 Ru -0.01178 -0.07221 0.05137 51 Ru 0.00267 0.07406 0.00894 52 Ru 0.05274 0.07264 -0.06093 53 Ru 0.11448 0.26015 0.18752 54 Ru -0.00188 0.00184 1.62268 55 Ru -0.00369 0.01823 -2.34813 56 Ru 0.00007 -0.10918 0.06847 57 Ru 0.01029 0.00210 -0.26916 58 Ru 0.00448 0.05850 -0.05761 59 Ru -0.01559 -0.02431 0.17677 60 Ru 0.17190 0.14580 -0.17321 61 Ru -0.00036 -0.00124 1.63380 62 Ru 0.00184 -0.00132 -2.38046 63 Ru -0.00253 0.04611 -0.01594 64 Ru 0.00525 -0.00200 -0.29854 65 Ru 0.01209 -0.02002 0.14018 66 Ru 0.00067 -0.05756 0.19448 67 O 0.07974 -0.14504 -0.30223 68 O -0.01301 -0.14240 0.18105 69 Ti -0.02646 -0.21869 0.47600 70 Ti -0.22026 0.05568 0.28855 71 Ti -0.02241 0.03860 0.22274 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 3.200420 0.009719 20.143512 ( 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 -0.006141 0.010889 23.368187 ( 0.0000, 0.0000, 0.0000) 9 O 3.197210 -0.019725 22.785104 ( 0.0000, 0.0000, 0.0000) 10 O 1.246111 1.545207 21.423496 ( 0.0000, 0.0000, 0.0000) 11 O 5.148037 1.549893 21.426977 ( 0.0000, 0.0000, 0.0000) 12 O -0.010343 -0.037338 25.883555 ( 0.0000, 0.0000, 0.0000) 13 O 4.436044 1.602443 24.715399 ( 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 3.197352 3.084751 20.165021 ( 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 0.036473 3.142838 23.410121 ( 0.0000, 0.0000, 0.0000) 23 O 3.183565 3.114728 22.680401 ( 0.0000, 0.0000, 0.0000) 24 O 1.247124 4.656123 21.414463 ( 0.0000, 0.0000, 0.0000) 25 O 5.147895 4.655990 21.413434 ( 0.0000, 0.0000, 0.0000) 26 O 0.070013 3.137511 25.700878 ( 0.0000, 0.0000, 0.0000) 27 O 4.034967 4.651718 24.798422 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196837 6.218542 20.155687 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.039969 6.136036 23.398893 ( 0.0000, 0.0000, 0.0000) 37 O 3.188276 6.218476 22.647558 ( 0.0000, 0.0000, 0.0000) 38 O 1.247259 7.770706 21.408771 ( 0.0000, 0.0000, 0.0000) 39 O 5.147052 7.763872 21.412358 ( 0.0000, 0.0000, 0.0000) 40 O 0.059275 6.168826 25.941976 ( 0.0000, 0.0000, 0.0000) 41 O 4.431362 7.674135 24.759358 ( 0.0000, 0.0000, 0.0000) 42 O 1.948860 7.693547 24.750600 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000770 -0.001643 21.434860 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196340 1.497136 21.405999 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.156531 0.001154 24.853384 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.009658 1.519184 24.653157 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000487 3.101890 21.447848 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196130 4.653774 21.334103 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.123357 4.703273 24.754778 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000041 6.210681 21.444277 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197085 7.821394 21.378336 ( 0.0000, 0.0000, 0.0000) 67 O 3.187865 0.027849 26.566337 ( 0.0000, 0.0000, 0.0000) 68 O 1.946476 1.597768 24.714426 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.252720 6.340129 24.418250 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.281916 2.978764 24.453382 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.013413 7.784909 24.937794 ( 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 22:08:40 -2.21 +inf -524.078426 4 1 iter: 2 22:09:33 -2.45 -2.65 -529.306816 3 1 iter: 3 22:10:26 -2.71 -1.74 -524.090754 4 1 iter: 4 22:11:19 -3.40 -2.57 -524.012456 3 1 iter: 5 22:12:12 -4.05 -3.03 -523.999839 3 1 iter: 6 22:13:05 -4.49 -3.18 -523.996211 3 1 iter: 7 22:13:58 -4.41 -3.37 -523.993401 3 1 iter: 8 22:14:51 -4.53 -3.33 -524.002300 3 1 iter: 9 22:15:43 -4.49 -3.04 -523.991059 3 1 iter: 10 22:16:37 -4.82 -3.59 -523.993724 3 1 iter: 11 22:17:30 -4.88 -3.32 -523.989987 3 1 iter: 12 22:18:22 -5.07 -3.43 -523.990799 2 1 iter: 13 22:19:15 -5.21 -3.73 -523.989929 2 1 iter: 14 22:20:08 -5.39 -3.98 -523.990759 3 1 iter: 15 22:21:01 -5.90 -3.69 -523.989893 3 1 iter: 16 22:21:54 -5.99 -4.09 -523.990268 2 1 iter: 17 22:22:47 -6.28 -3.92 -523.989816 2 1 iter: 18 22:23:40 -6.53 -3.85 -523.990058 2 1 iter: 19 22:24:33 -6.51 -4.27 -523.989892 2 1 iter: 20 22:25:26 -6.29 -4.20 -523.989802 2 1 iter: 21 22:26:19 -6.57 -4.41 -523.989819 2 1 iter: 22 22:27:12 -6.91 -4.38 -523.989779 2 1 iter: 23 22:28:05 -7.40 -4.68 -523.989808 2 1 Converged after 23 iterations. Dipole moment: (-74.310676, -47.632680, -0.137454) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +444.500825 Potential: -598.581785 External: +0.000000 XC: -392.619307 Entropy (-ST): -1.603845 Local: +23.512382 -------------------------- Free energy: -524.791730 Extrapolated: -523.989808 Dipole-layer corrected work functions: 5.682056, 6.099080 eV Fermi level: -5.89057 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.02953 0.53369 0 329 -5.98272 0.47690 0 330 -5.90539 0.35799 0 331 -5.81701 0.21598 1 328 -5.99203 0.48928 1 329 -5.90344 0.35476 1 330 -5.87706 0.31086 1 331 -5.82203 0.22337 No gap Forces in eV/Ang: 0 O -0.00127 0.00256 -0.35593 1 O -0.00218 -0.00312 0.52078 2 O -0.44969 0.00148 -0.66341 3 O 0.44936 0.00225 -0.66253 4 O 0.00169 -0.10638 -0.14709 5 O -0.00681 0.02849 0.40122 6 O 0.01894 0.01394 -0.05140 7 O -0.01830 0.00596 -0.05100 8 O 0.03188 -0.01301 0.26341 9 O -0.06108 0.01912 0.17430 10 O -0.05357 -0.01067 -0.02175 11 O 0.04596 0.01981 0.00778 12 O 0.00148 0.25258 0.36537 13 O 0.33597 -0.43326 0.05775 14 O -0.00058 0.01611 -0.30705 15 O 0.00004 0.01704 0.45889 16 O -0.45266 -0.00008 -0.66546 17 O 0.45379 -0.00080 -0.66396 18 O -0.01025 -0.03094 -0.11136 19 O -0.00492 -0.04700 0.37198 20 O -0.01900 -0.01199 0.00204 21 O 0.02133 -0.01414 -0.00798 22 O 0.10477 0.05556 -0.11566 23 O 0.03707 -0.10229 -0.81340 24 O 0.01413 -0.02220 -0.13412 25 O -0.02391 -0.02279 -0.07513 26 O 0.19742 0.06964 0.06956 27 O -1.13297 0.11088 0.74620 28 O -0.00019 -0.02261 -0.34921 29 O 0.00032 -0.01347 0.42350 30 O -0.44481 -0.00133 -0.66562 31 O 0.44527 -0.00221 -0.66636 32 O -0.00098 0.11320 -0.07923 33 O -0.00888 -0.02742 0.42975 34 O 0.00834 -0.00796 -0.02697 35 O -0.00957 0.00000 -0.02885 36 O 0.07321 -0.30093 -0.03837 37 O 0.03497 0.02174 -0.64639 38 O -0.05042 -0.00379 0.05461 39 O 0.03263 -0.03011 0.08088 40 O 0.17947 -0.16718 0.14920 41 O 0.28230 0.29420 0.00035 42 O -0.04404 0.10479 0.05369 43 O -0.00240 0.00142 1.42737 44 O 0.00060 0.00349 1.43160 45 O 0.00059 -0.00644 1.41787 46 Ru -0.00046 -0.00106 1.64212 47 Ru 0.00249 -0.01028 -2.38986 48 Ru 0.00342 0.04809 -0.26426 49 Ru 0.00909 0.01169 -0.26356 50 Ru -0.01029 -0.06598 0.06818 51 Ru 0.00369 0.06912 0.01255 52 Ru 0.10048 0.05213 -0.05011 53 Ru 0.10572 0.24879 0.21536 54 Ru -0.00185 0.00231 1.62365 55 Ru -0.00361 0.01784 -2.34434 56 Ru -0.00060 -0.11711 0.05252 57 Ru 0.01160 0.00594 -0.26562 58 Ru 0.00512 0.04884 -0.06845 59 Ru -0.01264 -0.02703 0.18499 60 Ru 0.17774 0.16071 -0.15561 61 Ru -0.00034 -0.00179 1.63537 62 Ru 0.00181 -0.00297 -2.37760 63 Ru -0.00278 0.05490 -0.03184 64 Ru 0.00664 -0.00714 -0.29161 65 Ru 0.01173 -0.02265 0.09998 66 Ru -0.00003 -0.04906 0.19882 67 O 0.07587 -0.12743 -0.23730 68 O 0.02761 -0.18259 0.12074 69 Ti -0.08809 -0.24177 0.46457 70 Ti -0.27763 0.12205 0.30813 71 Ti 0.00009 0.04726 0.18594 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 3.200538 0.008872 20.141040 ( 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 -0.005811 0.011644 23.370733 ( 0.0000, 0.0000, 0.0000) 9 O 3.195991 -0.018971 22.790641 ( 0.0000, 0.0000, 0.0000) 10 O 1.245165 1.545189 21.423244 ( 0.0000, 0.0000, 0.0000) 11 O 5.148626 1.550531 21.427373 ( 0.0000, 0.0000, 0.0000) 12 O -0.010573 -0.033987 25.893663 ( 0.0000, 0.0000, 0.0000) 13 O 4.441036 1.602275 24.720518 ( 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 3.197064 3.083267 20.163514 ( 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 0.039990 3.147519 23.409600 ( 0.0000, 0.0000, 0.0000) 23 O 3.183302 3.113657 22.670595 ( 0.0000, 0.0000, 0.0000) 24 O 1.247853 4.656168 21.412176 ( 0.0000, 0.0000, 0.0000) 25 O 5.146923 4.655931 21.412014 ( 0.0000, 0.0000, 0.0000) 26 O 0.075922 3.139627 25.697887 ( 0.0000, 0.0000, 0.0000) 27 O 3.999625 4.648691 24.816909 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196760 6.220392 20.154546 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.043071 6.126437 23.399803 ( 0.0000, 0.0000, 0.0000) 37 O 3.188266 6.218154 22.645013 ( 0.0000, 0.0000, 0.0000) 38 O 1.246943 7.770325 21.409644 ( 0.0000, 0.0000, 0.0000) 39 O 5.146899 7.762864 21.413844 ( 0.0000, 0.0000, 0.0000) 40 O 0.063892 6.165141 25.940300 ( 0.0000, 0.0000, 0.0000) 41 O 4.435896 7.675439 24.761018 ( 0.0000, 0.0000, 0.0000) 42 O 1.947314 7.693282 24.753702 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001056 -0.002354 21.435770 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196157 1.495821 21.403242 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.156710 0.002399 24.849218 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.011673 1.520866 24.653861 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000547 3.102817 21.447022 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195831 4.654245 21.331147 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.132361 4.703491 24.752250 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000132 6.210115 21.446466 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196912 7.821792 21.377630 ( 0.0000, 0.0000, 0.0000) 67 O 3.189543 0.024358 26.561843 ( 0.0000, 0.0000, 0.0000) 68 O 1.946440 1.600711 24.721002 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.253925 6.343162 24.418857 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.282034 2.972349 24.447413 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.014367 7.790830 24.948831 ( 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 22:30:08 -2.23 +inf -524.169765 3 1 iter: 2 22:31:01 -2.67 -2.59 -526.554930 4 1 iter: 3 22:31:54 -2.88 -1.90 -524.300135 3 1 iter: 4 22:32:47 -3.58 -2.45 -524.096855 4 1 iter: 5 22:33:40 -4.00 -3.11 -524.083917 3 1 iter: 6 22:34:33 -4.33 -3.27 -524.079551 3 1 iter: 7 22:35:26 -4.60 -3.28 -524.081962 3 1 iter: 8 22:36:19 -4.48 -3.16 -524.084572 3 1 iter: 9 22:37:12 -4.52 -2.98 -524.086477 3 1 iter: 10 22:38:05 -4.60 -3.07 -524.075690 3 1 iter: 11 22:38:58 -4.75 -3.51 -524.074268 3 1 iter: 12 22:39:51 -4.96 -3.77 -524.073786 2 1 iter: 13 22:40:44 -5.38 -3.76 -524.073992 3 1 iter: 14 22:41:37 -5.44 -3.68 -524.073876 3 1 iter: 15 22:42:30 -5.66 -3.97 -524.073699 3 1 iter: 16 22:43:23 -6.16 -3.95 -524.073865 3 1 iter: 17 22:44:16 -6.28 -4.16 -524.073507 2 1 iter: 18 22:45:08 -6.29 -3.78 -524.073735 2 1 iter: 19 22:46:01 -6.55 -4.32 -524.073440 2 1 iter: 20 22:46:54 -6.61 -4.06 -524.073589 2 1 iter: 21 22:47:48 -6.78 -4.50 -524.073611 2 1 iter: 22 22:48:41 -6.77 -4.60 -524.073391 2 1 iter: 23 22:49:33 -7.48 -4.55 -524.073496 2 1 Converged after 23 iterations. Dipole moment: (-75.361352, -47.736155, -0.141636) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +445.171618 Potential: -599.214106 External: +0.000000 XC: -392.747601 Entropy (-ST): -1.597206 Local: +23.515195 -------------------------- Free energy: -524.872099 Extrapolated: -524.073496 Dipole-layer corrected work functions: 5.682482, 6.112192 eV Fermi level: -5.89734 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.03461 0.53188 0 329 -5.98922 0.47653 0 330 -5.91250 0.35856 0 331 -5.82343 0.21547 1 328 -5.99849 0.48888 1 329 -5.90961 0.35376 1 330 -5.88450 0.31197 1 331 -5.82866 0.22316 No gap Forces in eV/Ang: 0 O -0.00168 0.00251 -0.35659 1 O -0.00236 -0.00251 0.51693 2 O -0.44990 0.00128 -0.66371 3 O 0.44962 0.00199 -0.66292 4 O 0.00310 -0.11463 -0.13355 5 O -0.00909 0.02535 0.41219 6 O 0.02058 0.01324 -0.05396 7 O -0.02016 0.00507 -0.05420 8 O 0.03760 -0.02322 0.27247 9 O -0.05444 0.01242 0.15296 10 O -0.04857 -0.01579 -0.02287 11 O 0.04607 0.01312 0.00682 12 O 0.02089 0.26440 0.36697 13 O 0.28712 -0.41873 0.01369 14 O -0.00083 0.01697 -0.30720 15 O 0.00006 0.01748 0.45826 16 O -0.45319 -0.00008 -0.66574 17 O 0.45427 -0.00088 -0.66423 18 O -0.00779 -0.02336 -0.10892 19 O -0.00673 -0.04774 0.36312 20 O -0.01947 -0.01151 0.00317 21 O 0.02131 -0.01347 -0.00745 22 O 0.10032 0.03783 -0.11517 23 O 0.03597 -0.10764 -0.66964 24 O 0.01372 -0.02676 -0.13223 25 O -0.02333 -0.02643 -0.07314 26 O 0.18565 0.09693 0.10898 27 O -1.04305 0.16653 0.69668 28 O -0.00031 -0.02306 -0.34978 29 O 0.00029 -0.01383 0.42382 30 O -0.44490 -0.00101 -0.66592 31 O 0.44543 -0.00187 -0.66669 32 O -0.00029 0.11018 -0.06819 33 O -0.01032 -0.02300 0.43599 34 O 0.01145 -0.00810 -0.03136 35 O -0.01258 -0.00003 -0.03351 36 O 0.04641 -0.25453 -0.05670 37 O 0.03972 0.02161 -0.58937 38 O -0.05309 -0.00144 0.06256 39 O 0.03767 -0.02080 0.08450 40 O 0.16786 -0.13630 0.19137 41 O 0.25658 0.27259 -0.02290 42 O -0.02459 0.09513 0.01973 43 O -0.00221 0.00139 1.42723 44 O 0.00052 0.00335 1.43017 45 O 0.00047 -0.00605 1.41639 46 Ru -0.00062 -0.00092 1.64163 47 Ru 0.00237 -0.00833 -2.39345 48 Ru 0.00424 0.04420 -0.29228 49 Ru 0.01059 0.01175 -0.26207 50 Ru -0.00814 -0.05912 0.08605 51 Ru 0.00477 0.06512 0.01588 52 Ru 0.14471 0.03296 -0.01588 53 Ru 0.09127 0.23419 0.23475 54 Ru -0.00183 0.00254 1.62294 55 Ru -0.00345 0.01721 -2.34765 56 Ru -0.00114 -0.12400 0.03400 57 Ru 0.01291 0.00959 -0.26444 58 Ru 0.00475 0.03887 -0.07510 59 Ru -0.00821 -0.02863 0.18947 60 Ru 0.16812 0.17934 -0.12309 61 Ru -0.00033 -0.00222 1.63513 62 Ru 0.00172 -0.00448 -2.38188 63 Ru -0.00293 0.06286 -0.04869 64 Ru 0.00800 -0.01078 -0.28635 65 Ru 0.00836 -0.02346 0.06393 66 Ru -0.00001 -0.04629 0.20003 67 O 0.07413 -0.12174 -0.19070 68 O 0.06589 -0.20302 0.05125 69 Ti -0.12978 -0.24572 0.43761 70 Ti -0.29998 0.17112 0.31923 71 Ti 0.00511 0.05758 0.14994 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 3.200676 0.007784 20.138578 ( 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 -0.005369 0.012254 23.373731 ( 0.0000, 0.0000, 0.0000) 9 O 3.194796 -0.018304 22.796084 ( 0.0000, 0.0000, 0.0000) 10 O 1.244237 1.545090 21.422951 ( 0.0000, 0.0000, 0.0000) 11 O 5.149261 1.551102 21.427767 ( 0.0000, 0.0000, 0.0000) 12 O -0.010531 -0.030211 25.904246 ( 0.0000, 0.0000, 0.0000) 13 O 4.445730 1.601865 24.725097 ( 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 3.196799 3.081855 20.161908 ( 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 0.043582 3.152048 23.408959 ( 0.0000, 0.0000, 0.0000) 23 O 3.183029 3.112414 22.661785 ( 0.0000, 0.0000, 0.0000) 24 O 1.248606 4.656120 21.409755 ( 0.0000, 0.0000, 0.0000) 25 O 5.145920 4.655795 21.410524 ( 0.0000, 0.0000, 0.0000) 26 O 0.081926 3.142191 25.695495 ( 0.0000, 0.0000, 0.0000) 27 O 3.964305 4.646570 24.835565 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196692 6.222323 20.153452 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.045881 6.117133 23.400416 ( 0.0000, 0.0000, 0.0000) 37 O 3.188346 6.217862 22.642352 ( 0.0000, 0.0000, 0.0000) 38 O 1.246536 7.769974 21.410678 ( 0.0000, 0.0000, 0.0000) 39 O 5.146850 7.761953 21.415459 ( 0.0000, 0.0000, 0.0000) 40 O 0.068545 6.161717 25.939355 ( 0.0000, 0.0000, 0.0000) 41 O 4.440416 7.676775 24.762364 ( 0.0000, 0.0000, 0.0000) 42 O 1.945926 7.693029 24.756414 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001323 -0.003063 21.436989 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195995 1.494561 21.400568 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.157570 0.003452 24.845533 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.013620 1.522720 24.655032 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000607 3.103673 21.446061 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195584 4.654666 21.328510 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.141299 4.704139 24.749983 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000185 6.209520 21.448333 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196741 7.822130 21.377231 ( 0.0000, 0.0000, 0.0000) 67 O 3.191282 0.020791 26.557654 ( 0.0000, 0.0000, 0.0000) 68 O 1.946881 1.603131 24.726748 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.254513 6.345838 24.419710 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.281666 2.966804 24.442026 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.015381 7.796950 24.959598 ( 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 22:51:36 -2.26 +inf -524.187060 3 1 iter: 2 22:52:29 -3.02 -2.84 -524.459701 4 1 iter: 3 22:53:22 -3.32 -2.35 -524.337229 3 1 iter: 4 22:54:15 -3.84 -2.47 -524.162258 3 1 iter: 5 22:55:08 -4.36 -3.22 -524.155684 3 1 iter: 6 22:56:01 -4.35 -3.37 -524.151877 3 1 iter: 7 22:56:54 -4.31 -3.36 -524.154620 3 1 iter: 8 22:57:47 -4.54 -3.22 -524.149534 3 1 iter: 9 22:58:40 -4.88 -3.56 -524.150643 3 1 iter: 10 22:59:33 -5.12 -3.73 -524.150085 3 1 iter: 11 23:00:26 -5.28 -3.62 -524.150692 3 1 iter: 12 23:01:19 -5.55 -3.79 -524.150037 3 1 iter: 13 23:02:12 -5.77 -3.72 -524.150594 2 1 iter: 14 23:03:05 -6.17 -3.82 -524.150316 2 1 iter: 15 23:03:58 -6.45 -4.14 -524.150190 2 1 iter: 16 23:04:51 -6.57 -4.27 -524.150201 2 1 iter: 17 23:05:43 -6.78 -4.29 -524.150353 2 1 iter: 18 23:06:36 -6.89 -4.29 -524.150039 2 1 iter: 19 23:07:29 -7.04 -4.19 -524.150137 2 1 iter: 20 23:08:22 -7.16 -4.49 -524.150176 2 1 iter: 21 23:09:15 -7.08 -4.31 -524.150104 2 1 iter: 22 23:10:08 -7.22 -4.53 -524.150088 2 1 iter: 23 23:11:01 -7.27 -4.53 -524.150159 2 1 iter: 24 23:11:54 -7.61 -4.88 -524.150071 2 1 Converged after 24 iterations. Dipole moment: (-76.387442, -47.813149, -0.145654) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +445.675839 Potential: -599.724619 External: +0.000000 XC: -392.836844 Entropy (-ST): -1.591278 Local: +23.531192 -------------------------- Free energy: -524.945710 Extrapolated: -524.150071 Dipole-layer corrected work functions: 5.682142, 6.124042 eV Fermi level: -5.90309 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.03854 0.52991 0 329 -5.99521 0.47686 0 330 -5.91848 0.35893 0 331 -5.82884 0.21496 1 328 -6.00440 0.48908 1 329 -5.91510 0.35332 1 330 -5.89083 0.31292 1 331 -5.83443 0.22320 No gap Forces in eV/Ang: 0 O -0.00205 0.00223 -0.35609 1 O -0.00251 -0.00190 0.51367 2 O -0.44941 0.00109 -0.66347 3 O 0.44919 0.00173 -0.66277 4 O 0.00285 -0.11842 -0.11037 5 O -0.01119 0.02225 0.42638 6 O 0.02175 0.01245 -0.05524 7 O -0.02159 0.00409 -0.05602 8 O 0.04469 -0.03464 0.27240 9 O -0.04899 0.00392 0.12755 10 O -0.04148 -0.01962 -0.02371 11 O 0.04421 0.00641 0.00546 12 O 0.02280 0.26319 0.32336 13 O 0.21513 -0.39589 -0.04116 14 O -0.00106 0.01772 -0.30633 15 O 0.00008 0.01794 0.45839 16 O -0.45300 -0.00006 -0.66550 17 O 0.45403 -0.00095 -0.66397 18 O -0.00528 -0.01144 -0.09971 19 O -0.00869 -0.04903 0.35322 20 O -0.02027 -0.01097 0.00511 21 O 0.02159 -0.01275 -0.00595 22 O 0.08462 -0.00599 -0.11238 23 O 0.07259 -0.09171 -0.52066 24 O 0.01325 -0.03158 -0.12880 25 O -0.02251 -0.03007 -0.07094 26 O 0.15308 0.10850 0.14514 27 O -0.89725 0.16713 0.63126 28 O -0.00041 -0.02325 -0.34931 29 O 0.00025 -0.01408 0.42509 30 O -0.44434 -0.00071 -0.66567 31 O 0.44495 -0.00156 -0.66647 32 O 0.00071 0.09965 -0.05521 33 O -0.01170 -0.01864 0.44343 34 O 0.01422 -0.00832 -0.03486 35 O -0.01527 -0.00014 -0.03721 36 O 0.04313 -0.25619 -0.08179 37 O 0.04333 0.01931 -0.51910 38 O -0.05288 0.00076 0.06548 39 O 0.04085 -0.01179 0.08330 40 O 0.14847 -0.09145 0.22377 41 O 0.22780 0.24117 -0.04116 42 O -0.00050 0.08813 -0.01181 43 O -0.00198 0.00134 1.43052 44 O 0.00042 0.00319 1.43193 45 O 0.00035 -0.00555 1.41819 46 Ru -0.00079 -0.00080 1.64236 47 Ru 0.00223 -0.00654 -2.39194 48 Ru 0.00501 0.03971 -0.31764 49 Ru 0.01210 0.01113 -0.25892 50 Ru -0.00578 -0.05174 0.09984 51 Ru 0.00493 0.05271 0.01560 52 Ru 0.17894 0.01650 0.00133 53 Ru 0.08243 0.21914 0.24710 54 Ru -0.00182 0.00270 1.62349 55 Ru -0.00325 0.01657 -2.34596 56 Ru -0.00167 -0.13087 0.01752 57 Ru 0.01422 0.01276 -0.26270 58 Ru 0.00573 0.02952 -0.08003 59 Ru -0.00506 -0.02978 0.18418 60 Ru 0.15199 0.19150 -0.09743 61 Ru -0.00033 -0.00257 1.63605 62 Ru 0.00161 -0.00593 -2.38095 63 Ru -0.00314 0.07088 -0.06253 64 Ru 0.00927 -0.01298 -0.27954 65 Ru 0.00560 -0.02419 0.03075 66 Ru -0.00067 -0.03764 0.19611 67 O 0.07043 -0.12102 -0.14444 68 O 0.09532 -0.22164 -0.00592 69 Ti -0.16780 -0.23068 0.39891 70 Ti -0.31542 0.19849 0.32862 71 Ti -0.00157 0.06752 0.10320 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 3.200814 0.006422 20.136201 ( 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 -0.004751 0.012665 23.377264 ( 0.0000, 0.0000, 0.0000) 9 O 3.193578 -0.017753 22.801453 ( 0.0000, 0.0000, 0.0000) 10 O 1.243330 1.544907 21.422601 ( 0.0000, 0.0000, 0.0000) 11 O 5.149947 1.551603 21.428156 ( 0.0000, 0.0000, 0.0000) 12 O -0.010443 -0.025993 25.914886 ( 0.0000, 0.0000, 0.0000) 13 O 4.449877 1.601076 24.728902 ( 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 3.196557 3.080577 20.160231 ( 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 0.047150 3.156013 23.408154 ( 0.0000, 0.0000, 0.0000) 23 O 3.183376 3.111246 22.653842 ( 0.0000, 0.0000, 0.0000) 24 O 1.249393 4.655946 21.407124 ( 0.0000, 0.0000, 0.0000) 25 O 5.144870 4.655552 21.408912 ( 0.0000, 0.0000, 0.0000) 26 O 0.087827 3.145090 25.693800 ( 0.0000, 0.0000, 0.0000) 27 O 3.929185 4.644693 24.854618 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196638 6.224295 20.152409 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.048764 6.107232 23.400546 ( 0.0000, 0.0000, 0.0000) 37 O 3.188538 6.217580 22.639480 ( 0.0000, 0.0000, 0.0000) 38 O 1.246040 7.769654 21.411860 ( 0.0000, 0.0000, 0.0000) 39 O 5.146915 7.761134 21.417200 ( 0.0000, 0.0000, 0.0000) 40 O 0.073227 6.158730 25.939203 ( 0.0000, 0.0000, 0.0000) 41 O 4.445024 7.678142 24.763417 ( 0.0000, 0.0000, 0.0000) 42 O 1.944788 7.692878 24.758729 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001568 -0.003792 21.438557 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195845 1.493252 21.397924 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.159152 0.004347 24.842098 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.015633 1.524886 24.656771 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000691 3.104478 21.444923 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195371 4.655020 21.326166 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.150214 4.705280 24.747833 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000209 6.208878 21.449900 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196558 7.822476 21.377200 ( 0.0000, 0.0000, 0.0000) 67 O 3.193109 0.016977 26.553706 ( 0.0000, 0.0000, 0.0000) 68 O 1.947788 1.604883 24.731783 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.254364 6.348294 24.420871 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.280658 2.961973 24.437407 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.016289 7.803359 24.970002 ( 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 23:13:57 -2.27 +inf -524.335220 3 1 iter: 2 23:14:50 -2.51 -2.57 -529.410583 3 1 iter: 3 23:15:43 -2.76 -1.74 -524.317628 4 1 iter: 4 23:16:36 -3.43 -2.64 -524.236899 4 1 iter: 5 23:17:29 -4.03 -3.18 -524.228318 3 1 iter: 6 23:18:22 -4.23 -3.35 -524.227829 3 1 iter: 7 23:19:15 -4.61 -3.19 -524.225415 3 1 iter: 8 23:20:08 -4.43 -3.36 -524.226495 3 1 iter: 9 23:21:01 -4.63 -3.10 -524.229368 3 1 iter: 10 23:21:54 -4.74 -3.15 -524.221204 3 1 iter: 11 23:22:47 -4.95 -3.67 -524.220675 3 1 iter: 12 23:23:40 -5.20 -3.76 -524.220251 2 1 iter: 13 23:24:33 -5.29 -3.74 -524.220218 3 1 iter: 14 23:25:26 -5.54 -3.90 -524.220339 3 1 iter: 15 23:26:18 -5.84 -3.88 -524.220093 2 1 iter: 16 23:27:12 -6.13 -4.01 -524.220669 3 1 iter: 17 23:28:04 -6.41 -3.94 -524.219968 2 1 iter: 18 23:28:57 -6.42 -3.86 -524.220128 2 1 iter: 19 23:29:51 -6.61 -4.28 -524.219894 2 1 iter: 20 23:30:43 -6.56 -4.07 -524.220048 2 1 iter: 21 23:31:36 -6.77 -4.58 -524.220019 2 1 iter: 22 23:32:29 -7.04 -4.68 -524.219878 2 1 iter: 23 23:33:22 -7.50 -4.66 -524.219980 2 1 Converged after 23 iterations. Dipole moment: (-77.387396, -47.842637, -0.149281) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +445.967061 Potential: -600.046403 External: +0.000000 XC: -392.890134 Entropy (-ST): -1.585673 Local: +23.542332 -------------------------- Free energy: -525.012817 Extrapolated: -524.219980 Dipole-layer corrected work functions: 5.682707, 6.135614 eV Fermi level: -5.90916 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.04333 0.52852 0 329 -6.00084 0.47626 0 330 -5.92490 0.35951 0 331 -5.83456 0.21445 1 328 -6.00994 0.48839 1 329 -5.92061 0.35240 1 330 -5.89732 0.31362 1 331 -5.84036 0.22299 No gap Forces in eV/Ang: 0 O -0.00243 0.00205 -0.35647 1 O -0.00266 -0.00128 0.50999 2 O -0.44985 0.00101 -0.66368 3 O 0.44971 0.00157 -0.66307 4 O 0.00154 -0.11647 -0.08585 5 O -0.01343 0.01849 0.43999 6 O 0.02291 0.01170 -0.05765 7 O -0.02303 0.00313 -0.05900 8 O 0.05553 -0.04665 0.27621 9 O -0.04353 -0.00354 0.10529 10 O -0.03492 -0.02419 -0.02380 11 O 0.04213 -0.00094 0.00614 12 O 0.01882 0.23528 0.29700 13 O 0.16956 -0.35976 -0.06811 14 O -0.00130 0.01839 -0.30640 15 O 0.00007 0.01855 0.45799 16 O -0.45372 -0.00002 -0.66566 17 O 0.45471 -0.00099 -0.66412 18 O -0.00279 -0.00476 -0.09349 19 O -0.01067 -0.05028 0.34288 20 O -0.02086 -0.01028 0.00581 21 O 0.02170 -0.01190 -0.00571 22 O 0.07065 -0.04175 -0.10010 23 O 0.09094 -0.07787 -0.42329 24 O 0.01781 -0.03689 -0.13606 25 O -0.02507 -0.03408 -0.07358 26 O 0.13098 0.11317 0.15541 27 O -0.85911 0.18970 0.62295 28 O -0.00052 -0.02347 -0.34978 29 O 0.00017 -0.01431 0.42601 30 O -0.44474 -0.00054 -0.66587 31 O 0.44546 -0.00138 -0.66669 32 O 0.00047 0.09396 -0.04633 33 O -0.01312 -0.01391 0.44715 34 O 0.01700 -0.00882 -0.03992 35 O -0.01800 -0.00055 -0.04249 36 O 0.05056 -0.23918 -0.11552 37 O 0.04951 0.01548 -0.43628 38 O -0.05200 0.00333 0.06929 39 O 0.04251 -0.00486 0.08596 40 O 0.14593 -0.07386 0.23878 41 O 0.20575 0.19966 -0.05717 42 O 0.01904 0.07760 -0.03175 43 O -0.00174 0.00118 1.42941 44 O 0.00030 0.00321 1.42934 45 O 0.00021 -0.00505 1.41566 46 Ru -0.00095 -0.00078 1.64277 47 Ru 0.00207 -0.00450 -2.39669 48 Ru 0.00586 0.03448 -0.34497 49 Ru 0.01363 0.00968 -0.25761 50 Ru -0.00301 -0.04290 0.11059 51 Ru 0.00599 0.04722 0.01823 52 Ru 0.20292 0.00106 0.02224 53 Ru 0.06588 0.20178 0.25030 54 Ru -0.00182 0.00306 1.62375 55 Ru -0.00299 0.01597 -2.35089 56 Ru -0.00210 -0.13689 -0.00196 57 Ru 0.01560 0.01575 -0.26371 58 Ru 0.00538 0.01931 -0.08055 59 Ru -0.00097 -0.03042 0.17694 60 Ru 0.13094 0.19362 -0.06172 61 Ru -0.00034 -0.00299 1.63659 62 Ru 0.00147 -0.00771 -2.38641 63 Ru -0.00320 0.07834 -0.07757 64 Ru 0.01058 -0.01411 -0.27436 65 Ru 0.00236 -0.02791 -0.00277 66 Ru -0.00129 -0.03472 0.18625 67 O 0.06564 -0.12883 -0.10136 68 O 0.13017 -0.22263 -0.03009 69 Ti -0.18987 -0.21672 0.35564 70 Ti -0.31351 0.21404 0.32691 71 Ti -0.01379 0.06079 0.04838 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 3.200929 0.004992 20.134069 ( 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 -0.003952 0.012885 23.381086 ( 0.0000, 0.0000, 0.0000) 9 O 3.192400 -0.017319 22.806583 ( 0.0000, 0.0000, 0.0000) 10 O 1.242488 1.544650 21.422231 ( 0.0000, 0.0000, 0.0000) 11 O 5.150633 1.552010 21.428556 ( 0.0000, 0.0000, 0.0000) 12 O -0.010418 -0.022000 25.925341 ( 0.0000, 0.0000, 0.0000) 13 O 4.453610 1.600405 24.732281 ( 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 3.196345 3.079394 20.158555 ( 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 0.050566 3.159447 23.407420 ( 0.0000, 0.0000, 0.0000) 23 O 3.184016 3.110221 22.646595 ( 0.0000, 0.0000, 0.0000) 24 O 1.250257 4.655669 21.404289 ( 0.0000, 0.0000, 0.0000) 25 O 5.143768 4.655230 21.407202 ( 0.0000, 0.0000, 0.0000) 26 O 0.093518 3.148071 25.692359 ( 0.0000, 0.0000, 0.0000) 27 O 3.894202 4.643290 24.873964 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196580 6.226259 20.151420 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.051780 6.097411 23.400134 ( 0.0000, 0.0000, 0.0000) 37 O 3.188840 6.217275 22.637058 ( 0.0000, 0.0000, 0.0000) 38 O 1.245515 7.769376 21.413124 ( 0.0000, 0.0000, 0.0000) 39 O 5.147036 7.760404 21.419022 ( 0.0000, 0.0000, 0.0000) 40 O 0.077957 6.155920 25.939428 ( 0.0000, 0.0000, 0.0000) 41 O 4.449533 7.679186 24.764222 ( 0.0000, 0.0000, 0.0000) 42 O 1.943870 7.692708 24.760772 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001778 -0.004461 21.440315 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195717 1.491978 21.395396 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.161131 0.005066 24.839023 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.017494 1.527093 24.658722 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000774 3.105178 21.443750 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195213 4.655330 21.323992 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.158733 4.706600 24.746067 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000194 6.208177 21.451099 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196371 7.822777 21.377288 ( 0.0000, 0.0000, 0.0000) 67 O 3.194913 0.012976 26.550166 ( 0.0000, 0.0000, 0.0000) 68 O 1.949152 1.606358 24.736474 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.253835 6.350637 24.421940 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.279495 2.957644 24.433255 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.016989 7.809610 24.979605 ( 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 23:35:25 -2.28 +inf -524.332731 4 1 iter: 2 23:36:18 -2.69 -2.78 -526.589944 3 1 iter: 3 23:37:11 -2.98 -1.92 -524.358143 4 1 iter: 4 23:38:04 -3.65 -2.63 -524.299747 3 1 iter: 5 23:38:57 -4.25 -3.12 -524.291260 3 1 iter: 6 23:39:51 -4.54 -3.22 -524.285820 3 1 iter: 7 23:40:44 -4.49 -3.44 -524.284308 3 1 iter: 8 23:41:37 -4.50 -3.34 -524.285062 3 1 iter: 9 23:42:30 -4.74 -3.32 -524.282640 3 1 iter: 10 23:43:23 -5.02 -3.78 -524.282427 3 1 iter: 11 23:44:16 -5.03 -3.51 -524.283870 3 1 iter: 12 23:45:09 -5.43 -3.56 -524.282169 2 1 iter: 13 23:46:02 -5.78 -3.88 -524.283098 3 1 iter: 14 23:46:55 -6.15 -3.81 -524.282387 2 1 iter: 15 23:47:48 -6.42 -4.19 -524.282337 2 1 iter: 16 23:48:41 -6.51 -4.29 -524.282324 2 1 iter: 17 23:49:34 -6.61 -4.33 -524.282212 2 1 iter: 18 23:50:27 -6.62 -4.50 -524.282201 2 1 iter: 19 23:51:20 -6.79 -4.32 -524.282666 2 1 iter: 20 23:52:13 -6.79 -4.08 -524.282233 2 1 iter: 21 23:53:07 -7.04 -4.76 -524.282251 2 1 iter: 22 23:54:00 -7.27 -4.81 -524.282259 2 1 iter: 23 23:54:53 -7.69 -4.96 -524.282259 2 1 Converged after 23 iterations. Dipole moment: (-78.325338, -47.791941, -0.153167) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +446.256904 Potential: -600.361749 External: +0.000000 XC: -392.933662 Entropy (-ST): -1.580825 Local: +23.546661 -------------------------- Free energy: -525.072672 Extrapolated: -524.282259 Dipole-layer corrected work functions: 5.682969, 6.147664 eV Fermi level: -5.91532 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.04824 0.52715 0 329 -6.00692 0.47616 0 330 -5.93138 0.36006 0 331 -5.84047 0.21410 1 328 -6.01590 0.48814 1 329 -5.92649 0.35193 1 330 -5.90384 0.31423 1 331 -5.84652 0.22300 No gap Forces in eV/Ang: 0 O -0.00280 0.00194 -0.35684 1 O -0.00279 -0.00045 0.50642 2 O -0.44928 0.00084 -0.66414 3 O 0.44923 0.00132 -0.66361 4 O -0.00111 -0.11014 -0.06067 5 O -0.01544 0.01500 0.45507 6 O 0.02403 0.01076 -0.05890 7 O -0.02445 0.00204 -0.06077 8 O 0.06241 -0.05929 0.26314 9 O -0.04085 -0.00248 0.06477 10 O -0.02794 -0.02689 -0.02334 11 O 0.03932 -0.00786 0.00658 12 O 0.03825 0.21486 0.28330 13 O 0.13306 -0.32697 -0.08589 14 O -0.00152 0.01883 -0.30658 15 O 0.00005 0.01878 0.45783 16 O -0.45334 -0.00007 -0.66615 17 O 0.45431 -0.00113 -0.66459 18 O -0.00028 0.00263 -0.08352 19 O -0.01264 -0.05194 0.33357 20 O -0.02106 -0.00954 0.00706 21 O 0.02142 -0.01104 -0.00481 22 O 0.06430 -0.07768 -0.09084 23 O 0.08577 -0.06948 -0.37623 24 O 0.02224 -0.04147 -0.14348 25 O -0.02662 -0.03746 -0.07758 26 O 0.10488 0.10472 0.16822 27 O -0.82428 0.14616 0.61028 28 O -0.00063 -0.02346 -0.35001 29 O 0.00010 -0.01437 0.42712 30 O -0.44414 -0.00019 -0.66636 31 O 0.44497 -0.00102 -0.66717 32 O 0.00053 0.08799 -0.03748 33 O -0.01479 -0.00900 0.45103 34 O 0.01973 -0.00921 -0.04385 35 O -0.02073 -0.00087 -0.04668 36 O 0.03863 -0.15247 -0.15587 37 O 0.05492 0.00995 -0.35989 38 O -0.04919 0.00533 0.06880 39 O 0.04323 0.00071 0.08565 40 O 0.14322 -0.05821 0.24830 41 O 0.17592 0.16414 -0.07531 42 O 0.03489 0.06971 -0.04700 43 O -0.00151 0.00127 1.43135 44 O 0.00018 0.00267 1.42984 45 O 0.00007 -0.00425 1.41640 46 Ru -0.00111 -0.00049 1.64164 47 Ru 0.00191 -0.00282 -2.39942 48 Ru 0.00665 0.02904 -0.36784 49 Ru 0.01503 0.00749 -0.25461 50 Ru 0.00007 -0.03556 0.11835 51 Ru 0.00678 0.04316 0.02015 52 Ru 0.22164 -0.01325 0.03932 53 Ru 0.05614 0.18462 0.25165 54 Ru -0.00183 0.00288 1.62244 55 Ru -0.00272 0.01509 -2.35309 56 Ru -0.00249 -0.14294 -0.01877 57 Ru 0.01697 0.01805 -0.26371 58 Ru 0.00620 0.01061 -0.08005 59 Ru 0.00171 -0.03081 0.16735 60 Ru 0.10785 0.18988 -0.03416 61 Ru -0.00036 -0.00312 1.63545 62 Ru 0.00129 -0.00888 -2.38938 63 Ru -0.00329 0.08610 -0.08968 64 Ru 0.01184 -0.01377 -0.26799 65 Ru 0.00160 -0.03333 -0.03192 66 Ru -0.00228 -0.03196 0.17562 67 O 0.05799 -0.13768 -0.06173 68 O 0.15721 -0.22309 -0.04704 69 Ti -0.21496 -0.20755 0.32824 70 Ti -0.31689 0.23231 0.32903 71 Ti -0.02813 0.04360 -0.00318 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 3.201004 0.003555 20.132207 ( 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 -0.003022 0.012893 23.384958 ( 0.0000, 0.0000, 0.0000) 9 O 3.191226 -0.016881 22.811193 ( 0.0000, 0.0000, 0.0000) 10 O 1.241720 1.544340 21.421849 ( 0.0000, 0.0000, 0.0000) 11 O 5.151309 1.552322 21.428964 ( 0.0000, 0.0000, 0.0000) 12 O -0.010111 -0.018128 25.935775 ( 0.0000, 0.0000, 0.0000) 13 O 4.457012 1.599822 24.735333 ( 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 3.196166 3.078323 20.156938 ( 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 0.053928 3.162317 23.406717 ( 0.0000, 0.0000, 0.0000) 23 O 3.184632 3.109262 22.639459 ( 0.0000, 0.0000, 0.0000) 24 O 1.251194 4.655296 21.401248 ( 0.0000, 0.0000, 0.0000) 25 O 5.142630 4.654832 21.405378 ( 0.0000, 0.0000, 0.0000) 26 O 0.098919 3.150966 25.691236 ( 0.0000, 0.0000, 0.0000) 27 O 3.859353 4.641440 24.893512 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196525 6.228208 20.150498 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.054644 6.088690 23.399064 ( 0.0000, 0.0000, 0.0000) 37 O 3.189250 6.216920 22.635092 ( 0.0000, 0.0000, 0.0000) 38 O 1.244989 7.769133 21.414416 ( 0.0000, 0.0000, 0.0000) 39 O 5.147204 7.759750 21.420886 ( 0.0000, 0.0000, 0.0000) 40 O 0.082728 6.153281 25.939979 ( 0.0000, 0.0000, 0.0000) 41 O 4.453807 7.679961 24.764729 ( 0.0000, 0.0000, 0.0000) 42 O 1.943147 7.692543 24.762585 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001946 -0.005083 21.442237 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195609 1.490748 21.392973 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.163474 0.005608 24.836271 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019285 1.529316 24.660878 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000874 3.105785 21.442547 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195092 4.655599 21.321943 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.166846 4.708027 24.744600 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000173 6.207388 21.451952 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196173 7.823041 21.377469 ( 0.0000, 0.0000, 0.0000) 67 O 3.196650 0.008771 26.547028 ( 0.0000, 0.0000, 0.0000) 68 O 1.950912 1.607562 24.740883 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.252843 6.352812 24.423087 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.278064 2.953862 24.429599 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.017450 7.815561 24.988416 ( 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 23:56:55 -2.31 +inf -524.424493 4 1 iter: 2 23:57:48 -2.46 -2.66 -530.511793 3 1 iter: 3 23:58:42 -2.71 -1.71 -524.381040 4 1 iter: 4 23:59:35 -3.43 -2.76 -524.354289 3 1 iter: 5 00:00:27 -4.07 -3.12 -524.345664 3 1 iter: 6 00:01:21 -4.56 -3.25 -524.343092 3 1 iter: 7 00:02:13 -4.47 -3.47 -524.339786 3 1 iter: 8 00:03:06 -4.41 -3.55 -524.341431 3 1 iter: 9 00:03:59 -4.81 -3.29 -524.339159 3 1 iter: 10 00:04:52 -5.08 -3.73 -524.339354 3 1 iter: 11 00:05:45 -5.14 -3.65 -524.338792 3 1 iter: 12 00:06:38 -5.22 -3.44 -524.339611 2 1 iter: 13 00:07:31 -5.43 -3.80 -524.338879 2 1 iter: 14 00:08:24 -5.95 -4.08 -524.338917 2 1 iter: 15 00:09:17 -6.36 -4.18 -524.338839 2 1 iter: 16 00:10:10 -6.34 -4.14 -524.338809 3 1 iter: 17 00:11:03 -6.42 -4.30 -524.338492 2 1 iter: 18 00:11:56 -6.73 -3.93 -524.338840 2 1 iter: 19 00:12:49 -6.94 -4.35 -524.338695 2 1 iter: 20 00:13:42 -6.74 -4.38 -524.338713 2 1 iter: 21 00:14:35 -6.74 -4.61 -524.338676 2 1 iter: 22 00:15:28 -7.16 -4.73 -524.338708 2 1 iter: 23 00:16:21 -7.36 -4.85 -524.338569 2 1 iter: 24 00:17:14 -7.38 -4.45 -524.338750 2 1 iter: 25 00:18:07 -7.91 -4.57 -524.338686 2 1 Converged after 25 iterations. Dipole moment: (-79.218015, -47.681896, -0.157129) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +446.335608 Potential: -600.473061 External: +0.000000 XC: -392.948826 Entropy (-ST): -1.576689 Local: +23.535937 -------------------------- Free energy: -525.127030 Extrapolated: -524.338686 Dipole-layer corrected work functions: 5.682884, 6.159598 eV Fermi level: -5.92124 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.05306 0.52592 0 329 -6.01293 0.47627 0 330 -5.93766 0.36064 0 331 -5.84619 0.21381 1 328 -6.02180 0.48810 1 329 -5.93229 0.35172 1 330 -5.91011 0.31480 1 331 -5.85249 0.22305 No gap Forces in eV/Ang: 0 O -0.00314 0.00179 -0.35694 1 O -0.00286 -0.00001 0.50286 2 O -0.44902 0.00087 -0.66437 3 O 0.44907 0.00127 -0.66393 4 O -0.00471 -0.10162 -0.03515 5 O -0.01740 0.01153 0.47115 6 O 0.02487 0.00977 -0.06014 7 O -0.02560 0.00093 -0.06259 8 O 0.06443 -0.06995 0.24885 9 O -0.03818 0.00720 0.02023 10 O -0.02080 -0.02934 -0.02178 11 O 0.03553 -0.01602 0.00758 12 O 0.06983 0.18120 0.21249 13 O 0.09832 -0.29130 -0.10751 14 O -0.00171 0.01919 -0.30664 15 O 0.00001 0.01961 0.45731 16 O -0.45323 0.00013 -0.66634 17 O 0.45419 -0.00100 -0.66476 18 O 0.00197 0.01224 -0.07341 19 O -0.01483 -0.05378 0.32200 20 O -0.02150 -0.00861 0.00789 21 O 0.02142 -0.01002 -0.00430 22 O 0.05302 -0.11255 -0.08040 23 O 0.07921 -0.06512 -0.29754 24 O 0.02450 -0.04268 -0.14567 25 O -0.02634 -0.03877 -0.07996 26 O 0.09343 0.10675 0.17895 27 O -0.71954 0.23513 0.54142 28 O -0.00075 -0.02346 -0.35048 29 O 0.00006 -0.01465 0.42747 30 O -0.44385 -0.00031 -0.66658 31 O 0.44479 -0.00113 -0.66738 32 O 0.00056 0.07953 -0.02953 33 O -0.01653 -0.00462 0.45345 34 O 0.02227 -0.00969 -0.04808 35 O -0.02328 -0.00130 -0.05119 36 O 0.03211 -0.09735 -0.17981 37 O 0.05944 0.00338 -0.28231 38 O -0.04463 0.00642 0.06510 39 O 0.04321 0.00656 0.08285 40 O 0.12573 -0.03015 0.24268 41 O 0.14290 0.13450 -0.09460 42 O 0.04869 0.06601 -0.06004 43 O -0.00126 0.00081 1.43375 44 O 0.00004 0.00303 1.43051 45 O -0.00007 -0.00379 1.41718 46 Ru -0.00126 -0.00067 1.64148 47 Ru 0.00171 -0.00095 -2.40012 48 Ru 0.00730 0.02325 -0.39015 49 Ru 0.01636 0.00539 -0.25223 50 Ru 0.00234 -0.03043 0.12396 51 Ru 0.00736 0.03668 0.02328 52 Ru 0.23340 -0.02564 0.06040 53 Ru 0.04990 0.16260 0.25181 54 Ru -0.00185 0.00346 1.62224 55 Ru -0.00246 0.01457 -2.35464 56 Ru -0.00278 -0.14751 -0.03622 57 Ru 0.01829 0.02019 -0.26521 58 Ru 0.00720 0.00231 -0.07649 59 Ru 0.00453 -0.02992 0.15563 60 Ru 0.05954 0.18353 -0.01297 61 Ru -0.00037 -0.00354 1.63539 62 Ru 0.00109 -0.01060 -2.39099 63 Ru -0.00341 0.09307 -0.10174 64 Ru 0.01298 -0.01316 -0.26242 65 Ru 0.00049 -0.03466 -0.05929 66 Ru -0.00296 -0.02693 0.16780 67 O 0.05173 -0.13668 -0.02738 68 O 0.17309 -0.22271 -0.06652 69 Ti -0.22869 -0.19638 0.29935 70 Ti -0.30948 0.23247 0.30436 71 Ti -0.03335 0.02373 -0.04427 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 3.201015 0.002020 20.130603 ( 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 -0.001938 0.012620 23.389177 ( 0.0000, 0.0000, 0.0000) 9 O 3.190005 -0.016299 22.815230 ( 0.0000, 0.0000, 0.0000) 10 O 1.241008 1.543940 21.421443 ( 0.0000, 0.0000, 0.0000) 11 O 5.152002 1.552494 21.429401 ( 0.0000, 0.0000, 0.0000) 12 O -0.009230 -0.014364 25.945657 ( 0.0000, 0.0000, 0.0000) 13 O 4.460188 1.599093 24.737876 ( 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 3.196021 3.077413 20.155297 ( 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 0.057253 3.164483 23.405980 ( 0.0000, 0.0000, 0.0000) 23 O 3.185300 3.108239 22.632574 ( 0.0000, 0.0000, 0.0000) 24 O 1.252220 4.654815 21.397867 ( 0.0000, 0.0000, 0.0000) 25 O 5.141437 4.654336 21.403343 ( 0.0000, 0.0000, 0.0000) 26 O 0.104380 3.154078 25.690613 ( 0.0000, 0.0000, 0.0000) 27 O 3.824554 4.641324 24.913236 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196471 6.230204 20.149601 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.057492 6.080508 23.397299 ( 0.0000, 0.0000, 0.0000) 37 O 3.189834 6.216492 22.633354 ( 0.0000, 0.0000, 0.0000) 38 O 1.244434 7.768920 21.415776 ( 0.0000, 0.0000, 0.0000) 39 O 5.147461 7.759187 21.422868 ( 0.0000, 0.0000, 0.0000) 40 O 0.087510 6.150969 25.940929 ( 0.0000, 0.0000, 0.0000) 41 O 4.457966 7.680659 24.764787 ( 0.0000, 0.0000, 0.0000) 42 O 1.942657 7.692512 24.764123 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002077 -0.005722 21.444469 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195527 1.489549 21.390675 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.166400 0.005954 24.833973 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.021122 1.531680 24.663532 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001003 3.106300 21.441266 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195019 4.655814 21.320131 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.174276 4.709740 24.743350 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000138 6.206519 21.452384 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195961 7.823276 21.377973 ( 0.0000, 0.0000, 0.0000) 67 O 3.198408 0.004294 26.544209 ( 0.0000, 0.0000, 0.0000) 68 O 1.953150 1.608254 24.744910 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.251249 6.354665 24.424613 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.276173 2.950621 24.426365 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.017756 7.821246 24.996565 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:20:10 -2.34 +inf -524.416852 3 1 iter: 2 00:21:03 -2.93 -2.93 -525.421927 3 1 iter: 3 00:21:56 -3.25 -2.09 -524.428195 4 1 iter: 4 00:22:49 -3.96 -2.78 -524.401520 3 1 iter: 5 00:23:42 -4.53 -3.25 -524.396501 3 1 iter: 6 00:24:35 -4.53 -3.31 -524.392592 3 1 iter: 7 00:25:28 -4.42 -3.42 -524.391133 3 1 iter: 8 00:26:21 -4.55 -3.42 -524.391436 3 1 iter: 9 00:27:14 -4.93 -3.55 -524.391018 3 1 iter: 10 00:28:07 -5.25 -3.81 -524.390673 3 1 iter: 11 00:29:00 -5.26 -3.67 -524.391265 3 1 iter: 12 00:29:53 -5.50 -3.79 -524.390649 2 1 iter: 13 00:30:46 -5.97 -4.02 -524.391613 2 1 iter: 14 00:31:39 -6.30 -3.80 -524.390788 2 1 iter: 15 00:32:32 -6.63 -4.24 -524.390720 2 1 iter: 16 00:33:25 -6.41 -4.32 -524.390710 2 1 iter: 17 00:34:18 -6.73 -4.26 -524.390738 3 1 iter: 18 00:35:11 -6.48 -4.23 -524.390625 3 1 iter: 19 00:36:04 -6.46 -4.34 -524.390981 2 1 iter: 20 00:36:57 -6.83 -4.21 -524.390621 2 1 iter: 21 00:37:49 -7.10 -4.52 -524.390676 2 1 iter: 22 00:38:42 -7.35 -4.88 -524.390692 2 1 iter: 23 00:39:35 -7.61 -4.94 -524.390699 2 1 Converged after 23 iterations. Dipole moment: (-80.097481, -47.502571, -0.160512) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +446.346307 Potential: -600.520075 External: +0.000000 XC: -392.947500 Entropy (-ST): -1.573185 Local: +23.517162 -------------------------- Free energy: -525.177291 Extrapolated: -524.390699 Dipole-layer corrected work functions: 5.683105, 6.170084 eV Fermi level: -5.92659 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.05793 0.52539 0 329 -6.01813 0.47606 0 330 -5.94323 0.36100 0 331 -5.85138 0.21357 1 328 -6.02685 0.48771 1 329 -5.93744 0.35140 1 330 -5.91576 0.31529 1 331 -5.85788 0.22311 No gap Forces in eV/Ang: 0 O -0.00345 0.00183 -0.35662 1 O -0.00288 0.00085 0.50027 2 O -0.44907 0.00077 -0.66426 3 O 0.44923 0.00110 -0.66390 4 O -0.00714 -0.09075 -0.01797 5 O -0.01937 0.00763 0.48637 6 O 0.02546 0.00866 -0.06122 7 O -0.02651 -0.00020 -0.06428 8 O 0.06361 -0.07719 0.24767 9 O -0.03453 0.00802 -0.00185 10 O -0.01603 -0.03185 -0.02162 11 O 0.03284 -0.02342 0.00913 12 O 0.10093 0.17851 0.21434 13 O 0.06961 -0.24571 -0.12026 14 O -0.00190 0.01915 -0.30640 15 O -0.00004 0.01993 0.45743 16 O -0.45340 0.00014 -0.66625 17 O 0.45436 -0.00104 -0.66466 18 O 0.00391 0.01524 -0.06560 19 O -0.01694 -0.05608 0.31334 20 O -0.02190 -0.00771 0.00869 21 O 0.02141 -0.00906 -0.00381 22 O 0.04401 -0.13362 -0.07266 23 O 0.09399 -0.06137 -0.19802 24 O 0.02810 -0.04246 -0.15082 25 O -0.02511 -0.03930 -0.08419 26 O 0.10127 0.12551 0.19334 27 O -0.72349 0.20098 0.54043 28 O -0.00085 -0.02336 -0.35032 29 O 0.00001 -0.01477 0.42905 30 O -0.44389 -0.00012 -0.66650 31 O 0.44495 -0.00093 -0.66729 32 O -0.00001 0.07778 -0.02193 33 O -0.01832 -0.00018 0.45394 34 O 0.02452 -0.00999 -0.05237 35 O -0.02557 -0.00164 -0.05580 36 O 0.04285 -0.10044 -0.18191 37 O 0.06256 -0.00426 -0.21428 38 O -0.03954 0.00701 0.06107 39 O 0.04229 0.01117 0.08248 40 O 0.12284 -0.01116 0.23835 41 O 0.11398 0.10943 -0.10976 42 O 0.05585 0.06226 -0.06695 43 O -0.00100 0.00071 1.43416 44 O -0.00008 0.00259 1.42963 45 O -0.00019 -0.00296 1.41662 46 Ru -0.00140 -0.00047 1.64215 47 Ru 0.00149 0.00080 -2.40183 48 Ru 0.00777 0.01705 -0.40858 49 Ru 0.01758 0.00202 -0.24924 50 Ru 0.00532 -0.02432 0.12320 51 Ru 0.00745 0.03326 0.02489 52 Ru 0.23602 -0.03962 0.06533 53 Ru 0.04350 0.13750 0.24118 54 Ru -0.00187 0.00339 1.62273 55 Ru -0.00217 0.01365 -2.35627 56 Ru -0.00302 -0.15183 -0.05240 57 Ru 0.01957 0.02185 -0.26707 58 Ru 0.00802 -0.00722 -0.07269 59 Ru 0.00684 -0.02621 0.14086 60 Ru 0.02148 0.17430 -0.00120 61 Ru -0.00040 -0.00365 1.63594 62 Ru 0.00086 -0.01182 -2.39308 63 Ru -0.00354 0.10035 -0.11163 64 Ru 0.01408 -0.01068 -0.25673 65 Ru 0.00005 -0.03572 -0.08383 66 Ru -0.00340 -0.02504 0.15399 67 O 0.04401 -0.12567 0.01630 68 O 0.19093 -0.20381 -0.08259 69 Ti -0.24202 -0.17779 0.27016 70 Ti -0.29303 0.24385 0.28011 71 Ti -0.03175 0.00259 -0.07123 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 3.200993 0.000581 20.129160 ( 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 -0.000861 0.012248 23.393482 ( 0.0000, 0.0000, 0.0000) 9 O 3.188815 -0.015712 22.819002 ( 0.0000, 0.0000, 0.0000) 10 O 1.240344 1.543509 21.421033 ( 0.0000, 0.0000, 0.0000) 11 O 5.152673 1.552579 21.429856 ( 0.0000, 0.0000, 0.0000) 12 O -0.007964 -0.010565 25.955579 ( 0.0000, 0.0000, 0.0000) 13 O 4.463143 1.598689 24.740221 ( 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 3.195898 3.076547 20.153714 ( 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 0.060461 3.166355 23.405282 ( 0.0000, 0.0000, 0.0000) 23 O 3.186157 3.107237 22.626530 ( 0.0000, 0.0000, 0.0000) 24 O 1.253288 4.654327 21.394392 ( 0.0000, 0.0000, 0.0000) 25 O 5.140262 4.653825 21.401236 ( 0.0000, 0.0000, 0.0000) 26 O 0.109957 3.157396 25.690236 ( 0.0000, 0.0000, 0.0000) 27 O 3.789785 4.640891 24.933007 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196411 6.232207 20.148757 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.060467 6.072263 23.395494 ( 0.0000, 0.0000, 0.0000) 37 O 3.190465 6.215990 22.632019 ( 0.0000, 0.0000, 0.0000) 38 O 1.243925 7.768718 21.417086 ( 0.0000, 0.0000, 0.0000) 39 O 5.147723 7.758677 21.424852 ( 0.0000, 0.0000, 0.0000) 40 O 0.092258 6.148865 25.941902 ( 0.0000, 0.0000, 0.0000) 41 O 4.461859 7.681214 24.764647 ( 0.0000, 0.0000, 0.0000) 42 O 1.942220 7.692519 24.765579 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002173 -0.006322 21.446685 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195451 1.488393 21.388471 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.169349 0.006155 24.831795 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.022917 1.533885 24.666125 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001144 3.106719 21.440030 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194972 4.656051 21.318323 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.181089 4.711409 24.742171 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000105 6.205642 21.452581 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195748 7.823476 21.378459 ( 0.0000, 0.0000, 0.0000) 67 O 3.200079 -0.000047 26.541823 ( 0.0000, 0.0000, 0.0000) 68 O 1.955556 1.609022 24.748716 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.249474 6.356534 24.426093 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.274393 2.947718 24.423155 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.018055 7.826558 25.004283 ( 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 00:41:38 -2.35 +inf -524.592513 4 1 iter: 2 00:42:31 -2.21 -2.51 -537.501933 4 1 iter: 3 00:43:24 -2.47 -1.58 -524.480101 4 1 iter: 4 00:44:17 -3.10 -2.81 -524.453487 3 1 iter: 5 00:45:10 -3.78 -3.06 -524.442085 3 1 iter: 6 00:46:03 -4.25 -3.37 -524.440234 3 1 iter: 7 00:46:56 -4.41 -3.44 -524.438927 3 1 iter: 8 00:47:49 -4.48 -3.42 -524.438162 3 1 iter: 9 00:48:42 -4.72 -3.31 -524.436420 2 1 iter: 10 00:49:35 -5.02 -3.69 -524.436068 3 1 iter: 11 00:50:28 -5.05 -3.65 -524.437346 2 1 iter: 12 00:51:21 -5.17 -3.62 -524.436241 2 1 iter: 13 00:52:14 -5.73 -4.04 -524.436406 3 1 iter: 14 00:53:08 -6.15 -4.06 -524.436310 2 1 iter: 15 00:54:01 -6.17 -4.06 -524.436078 2 1 iter: 16 00:54:54 -6.58 -4.28 -524.436025 2 1 iter: 17 00:55:47 -6.74 -4.39 -524.436113 2 1 iter: 18 00:56:40 -6.64 -4.43 -524.435850 2 1 iter: 19 00:57:32 -6.81 -4.16 -524.436006 2 1 iter: 20 00:58:26 -7.08 -4.75 -524.435970 2 1 iter: 21 00:59:18 -7.66 -4.80 -524.435979 2 1 Converged after 21 iterations. Dipole moment: (-80.953480, -47.322066, -0.164789) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +446.211378 Potential: -600.438694 External: +0.000000 XC: -392.928256 Entropy (-ST): -1.570457 Local: +23.504822 -------------------------- Free energy: -525.221207 Extrapolated: -524.435979 Dipole-layer corrected work functions: 5.682729, 6.182686 eV Fermi level: -5.93271 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.06307 0.52430 0 329 -6.02456 0.47650 0 330 -5.94973 0.36164 0 331 -5.85748 0.21355 1 328 -6.03316 0.48796 1 329 -5.94366 0.35156 1 330 -5.92212 0.31571 1 331 -5.86412 0.22331 No gap Forces in eV/Ang: 0 O -0.00372 0.00182 -0.35646 1 O -0.00288 0.00159 0.49663 2 O -0.44899 0.00071 -0.66435 3 O 0.44927 0.00096 -0.66407 4 O -0.00846 -0.07841 0.00232 5 O -0.02118 0.00403 0.50325 6 O 0.02614 0.00746 -0.06185 7 O -0.02751 -0.00139 -0.06554 8 O 0.05949 -0.07335 0.24643 9 O -0.02199 0.00466 -0.02924 10 O -0.01023 -0.03323 -0.01880 11 O 0.02922 -0.03244 0.01126 12 O 0.09746 0.17562 0.18009 13 O 0.03984 -0.20645 -0.13996 14 O -0.00205 0.01920 -0.30607 15 O -0.00010 0.02026 0.45616 16 O -0.45343 0.00018 -0.66640 17 O 0.45441 -0.00104 -0.66479 18 O 0.00578 0.02214 -0.05422 19 O -0.01926 -0.05881 0.30147 20 O -0.02214 -0.00668 0.00958 21 O 0.02127 -0.00802 -0.00323 22 O 0.03563 -0.15387 -0.06681 23 O 0.09851 -0.04955 -0.09994 24 O 0.02488 -0.03983 -0.14587 25 O -0.01964 -0.03952 -0.08276 26 O 0.08911 0.14182 0.20938 27 O -0.60930 0.16010 0.49872 28 O -0.00095 -0.02330 -0.35018 29 O -0.00001 -0.01478 0.42892 30 O -0.44379 -0.00003 -0.66665 31 O 0.44497 -0.00083 -0.66740 32 O -0.00070 0.07302 -0.01334 33 O -0.02045 0.00439 0.45393 34 O 0.02700 -0.01019 -0.05612 35 O -0.02811 -0.00187 -0.05994 36 O 0.04900 -0.05178 -0.16901 37 O 0.06339 -0.01196 -0.14822 38 O -0.03336 0.00632 0.05622 39 O 0.04030 0.01707 0.07878 40 O 0.11085 0.01070 0.23364 41 O 0.08339 0.08399 -0.12119 42 O 0.06373 0.06356 -0.07501 43 O -0.00075 0.00052 1.43800 44 O -0.00022 0.00239 1.43180 45 O -0.00032 -0.00226 1.41906 46 Ru -0.00153 -0.00036 1.64202 47 Ru 0.00124 0.00228 -2.40158 48 Ru 0.00814 0.01134 -0.42678 49 Ru 0.01863 -0.00071 -0.24562 50 Ru 0.00656 -0.01947 0.12614 51 Ru 0.00801 0.02671 0.02855 52 Ru 0.23878 -0.04734 0.09637 53 Ru 0.04244 0.11209 0.23746 54 Ru -0.00188 0.00344 1.62247 55 Ru -0.00194 0.01284 -2.35644 56 Ru -0.00322 -0.15552 -0.06891 57 Ru 0.02076 0.02291 -0.26881 58 Ru 0.00901 -0.01419 -0.06504 59 Ru 0.00911 -0.02289 0.12954 60 Ru -0.04232 0.16429 0.01091 61 Ru -0.00042 -0.00380 1.63567 62 Ru 0.00059 -0.01288 -2.39338 63 Ru -0.00371 0.10669 -0.12159 64 Ru 0.01512 -0.00812 -0.25035 65 Ru 0.00072 -0.03626 -0.10463 66 Ru -0.00362 -0.02041 0.14629 67 O 0.03956 -0.11770 0.02517 68 O 0.19550 -0.20199 -0.11366 69 Ti -0.24325 -0.15995 0.24054 70 Ti -0.27027 0.24721 0.25291 71 Ti -0.02471 0.00448 -0.06652 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 3.200933 -0.000882 20.127955 ( 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 0.000282 0.011788 23.398350 ( 0.0000, 0.0000, 0.0000) 9 O 3.187741 -0.015168 22.822370 ( 0.0000, 0.0000, 0.0000) 10 O 1.239727 1.542992 21.420620 ( 0.0000, 0.0000, 0.0000) 11 O 5.153362 1.552482 21.430363 ( 0.0000, 0.0000, 0.0000) 12 O -0.006584 -0.006402 25.965422 ( 0.0000, 0.0000, 0.0000) 13 O 4.465888 1.598239 24.742009 ( 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 3.195809 3.075822 20.152142 ( 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 0.063645 3.167645 23.404486 ( 0.0000, 0.0000, 0.0000) 23 O 3.187261 3.106289 22.621255 ( 0.0000, 0.0000, 0.0000) 24 O 1.254364 4.653787 21.390661 ( 0.0000, 0.0000, 0.0000) 25 O 5.139119 4.653224 21.398963 ( 0.0000, 0.0000, 0.0000) 26 O 0.115580 3.161203 25.690519 ( 0.0000, 0.0000, 0.0000) 27 O 3.755331 4.640301 24.953319 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196339 6.234315 20.147965 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.063631 6.064552 23.393516 ( 0.0000, 0.0000, 0.0000) 37 O 3.191236 6.215373 22.630921 ( 0.0000, 0.0000, 0.0000) 38 O 1.243420 7.768521 21.418445 ( 0.0000, 0.0000, 0.0000) 39 O 5.148049 7.758276 21.426949 ( 0.0000, 0.0000, 0.0000) 40 O 0.097082 6.147052 25.943321 ( 0.0000, 0.0000, 0.0000) 41 O 4.465598 7.681710 24.764115 ( 0.0000, 0.0000, 0.0000) 42 O 1.941975 7.692738 24.766796 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002242 -0.006929 21.449199 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195403 1.487255 21.386414 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.172799 0.006190 24.830273 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.024831 1.536107 24.669198 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001319 3.107039 21.438773 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194970 4.656271 21.316746 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.186845 4.713321 24.741111 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000086 6.204687 21.452362 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195528 7.823659 21.379256 ( 0.0000, 0.0000, 0.0000) 67 O 3.201788 -0.004548 26.539473 ( 0.0000, 0.0000, 0.0000) 68 O 1.958349 1.609286 24.751885 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.247209 6.358186 24.427912 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.272351 2.945464 24.420310 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.018384 7.831880 25.011946 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:01:21 -2.36 +inf -524.499783 3 1 iter: 2 01:02:14 -3.10 -2.99 -524.978875 3 1 iter: 3 01:03:08 -3.51 -2.23 -524.488636 3 1 iter: 4 01:04:01 -4.21 -3.15 -524.482998 3 1 iter: 5 01:04:54 -4.60 -3.36 -524.480167 3 1 iter: 6 01:05:47 -4.49 -3.47 -524.478405 3 1 iter: 7 01:06:39 -4.50 -3.48 -524.479890 3 1 iter: 8 01:07:32 -4.62 -3.45 -524.490229 3 1 iter: 9 01:08:25 -4.86 -2.96 -524.477515 3 1 iter: 10 01:09:18 -5.35 -3.75 -524.477125 3 1 iter: 11 01:10:11 -5.23 -3.80 -524.477536 2 1 iter: 12 01:11:04 -5.24 -3.95 -524.477431 2 1 iter: 13 01:11:57 -5.75 -4.06 -524.477277 2 1 iter: 14 01:12:49 -6.18 -4.13 -524.478086 2 1 iter: 15 01:13:43 -6.33 -3.82 -524.477433 2 1 iter: 16 01:14:35 -6.41 -4.18 -524.477087 2 1 iter: 17 01:15:28 -6.37 -4.03 -524.477243 2 1 iter: 18 01:16:21 -6.54 -4.44 -524.477264 2 1 iter: 19 01:17:14 -6.65 -4.43 -524.477178 2 1 iter: 20 01:18:07 -6.54 -4.50 -524.477542 2 1 iter: 21 01:19:00 -6.75 -4.09 -524.477225 2 1 iter: 22 01:19:53 -6.97 -4.70 -524.477107 2 1 iter: 23 01:20:45 -7.16 -4.53 -524.477206 2 1 iter: 24 01:21:38 -7.44 -4.84 -524.477200 2 1 Converged after 24 iterations. Dipole moment: (-81.777310, -47.125318, -0.168157) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +446.037831 Potential: -600.348619 External: +0.000000 XC: -392.891213 Entropy (-ST): -1.568326 Local: +23.508964 -------------------------- Free energy: -525.261363 Extrapolated: -524.477200 Dipole-layer corrected work functions: 5.682935, 6.193109 eV Fermi level: -5.93802 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.06790 0.52375 0 329 -6.02978 0.47636 0 330 -5.95537 0.36217 0 331 -5.86281 0.21358 1 328 -6.03823 0.48765 1 329 -5.94892 0.35148 1 330 -5.92766 0.31608 1 331 -5.86950 0.22340 No gap Forces in eV/Ang: 0 O -0.00396 0.00155 -0.35645 1 O -0.00284 0.00250 0.49517 2 O -0.44860 0.00064 -0.66412 3 O 0.44900 0.00083 -0.66390 4 O -0.00863 -0.06524 0.01869 5 O -0.02279 0.00032 0.52088 6 O 0.02662 0.00628 -0.06220 7 O -0.02828 -0.00248 -0.06647 8 O 0.05510 -0.06507 0.24745 9 O -0.00715 -0.00338 -0.04806 10 O -0.00475 -0.03280 -0.01607 11 O 0.02596 -0.03955 0.01349 12 O 0.06704 0.13453 0.11531 13 O 0.00994 -0.16317 -0.15769 14 O -0.00216 0.01889 -0.30605 15 O -0.00015 0.02044 0.45655 16 O -0.45307 0.00016 -0.66625 17 O 0.45407 -0.00106 -0.66462 18 O 0.00789 0.02682 -0.03972 19 O -0.02146 -0.06167 0.29169 20 O -0.02227 -0.00563 0.01067 21 O 0.02102 -0.00699 -0.00234 22 O 0.03309 -0.16689 -0.05395 23 O 0.09557 -0.03503 -0.02091 24 O 0.01630 -0.03307 -0.13357 25 O -0.00929 -0.03864 -0.07874 26 O 0.06970 0.13405 0.22780 27 O -0.52472 0.17949 0.41774 28 O -0.00103 -0.02279 -0.35037 29 O -0.00002 -0.01476 0.43075 30 O -0.44345 0.00011 -0.66648 31 O 0.44473 -0.00068 -0.66718 32 O -0.00033 0.06803 -0.00159 33 O -0.02285 0.00858 0.45233 34 O 0.02910 -0.01030 -0.05968 35 O -0.03029 -0.00209 -0.06389 36 O 0.03616 -0.01522 -0.17151 37 O 0.06080 -0.01785 -0.08293 38 O -0.02708 0.00519 0.05093 39 O 0.03772 0.02164 0.07213 40 O 0.09571 0.04297 0.22481 41 O 0.06257 0.05897 -0.12344 42 O 0.06860 0.06314 -0.07901 43 O -0.00052 0.00035 1.43705 44 O -0.00035 0.00182 1.42979 45 O -0.00043 -0.00132 1.41738 46 Ru -0.00165 -0.00018 1.64209 47 Ru 0.00103 0.00369 -2.40311 48 Ru 0.00840 0.00510 -0.44143 49 Ru 0.01945 -0.00422 -0.24266 50 Ru 0.00898 -0.01470 0.12412 51 Ru 0.00773 0.02648 0.03199 52 Ru 0.23691 -0.04945 0.08525 53 Ru 0.04222 0.09695 0.22849 54 Ru -0.00190 0.00327 1.62229 55 Ru -0.00168 0.01197 -2.35787 56 Ru -0.00338 -0.15888 -0.08384 57 Ru 0.02188 0.02317 -0.27170 58 Ru 0.01109 -0.02130 -0.06012 59 Ru 0.00959 -0.02087 0.11465 60 Ru -0.07283 0.15585 0.02134 61 Ru -0.00047 -0.00375 1.63556 62 Ru 0.00037 -0.01387 -2.39528 63 Ru -0.00391 0.11357 -0.12999 64 Ru 0.01605 -0.00375 -0.24540 65 Ru 0.00398 -0.03685 -0.11852 66 Ru -0.00383 -0.01908 0.13388 67 O 0.03995 -0.11375 0.04713 68 O 0.19279 -0.19222 -0.13989 69 Ti -0.25217 -0.15624 0.22072 70 Ti -0.26001 0.24585 0.24239 71 Ti -0.01038 0.02132 -0.03192 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 3.200848 -0.002339 20.126975 ( 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 0.001493 0.011299 23.403888 ( 0.0000, 0.0000, 0.0000) 9 O 3.186846 -0.014751 22.825388 ( 0.0000, 0.0000, 0.0000) 10 O 1.239170 1.542407 21.420203 ( 0.0000, 0.0000, 0.0000) 11 O 5.154070 1.552201 21.430934 ( 0.0000, 0.0000, 0.0000) 12 O -0.005499 -0.002478 25.974657 ( 0.0000, 0.0000, 0.0000) 13 O 4.468345 1.597878 24.743184 ( 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 3.195766 3.075226 20.150649 ( 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 0.066889 3.168371 23.403709 ( 0.0000, 0.0000, 0.0000) 23 O 3.188530 3.105460 22.616675 ( 0.0000, 0.0000, 0.0000) 24 O 1.255361 4.653258 21.386764 ( 0.0000, 0.0000, 0.0000) 25 O 5.138094 4.652541 21.396541 ( 0.0000, 0.0000, 0.0000) 26 O 0.121126 3.165180 25.691596 ( 0.0000, 0.0000, 0.0000) 27 O 3.720833 4.640449 24.973564 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196272 6.236530 20.147297 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.066709 6.057281 23.391095 ( 0.0000, 0.0000, 0.0000) 37 O 3.192108 6.214649 22.630168 ( 0.0000, 0.0000, 0.0000) 38 O 1.242931 7.768322 21.419843 ( 0.0000, 0.0000, 0.0000) 39 O 5.148434 7.757983 21.429120 ( 0.0000, 0.0000, 0.0000) 40 O 0.101927 6.145768 25.945158 ( 0.0000, 0.0000, 0.0000) 41 O 4.469283 7.682104 24.763277 ( 0.0000, 0.0000, 0.0000) 42 O 1.941898 7.693167 24.767803 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002258 -0.007540 21.451961 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195372 1.486241 21.384530 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.176736 0.006120 24.828846 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.026882 1.538501 24.672699 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001550 3.107237 21.437461 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194996 4.656459 21.315359 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.191885 4.715507 24.740177 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000126 6.203643 21.451767 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195298 7.823758 21.380320 ( 0.0000, 0.0000, 0.0000) 67 O 3.203608 -0.009284 26.537389 ( 0.0000, 0.0000, 0.0000) 68 O 1.961465 1.609136 24.754389 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.244271 6.359390 24.430206 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.269853 2.943863 24.418093 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.018867 7.837444 25.020013 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:23:41 -2.37 +inf -524.526940 3 1 iter: 2 01:24:34 -3.27 -3.18 -524.526832 3 1 iter: 3 01:25:27 -3.76 -3.10 -524.582675 3 1 iter: 4 01:26:20 -4.18 -2.64 -524.519290 3 1 iter: 5 01:27:13 -4.48 -3.39 -524.517108 3 1 iter: 6 01:28:06 -4.60 -3.43 -524.516346 3 1 iter: 7 01:28:59 -4.57 -3.53 -524.515996 3 1 iter: 8 01:29:52 -4.81 -3.64 -524.514816 3 1 iter: 9 01:30:45 -5.22 -3.68 -524.517333 3 1 iter: 10 01:31:38 -5.28 -3.46 -524.515798 2 1 iter: 11 01:32:31 -5.49 -3.88 -524.514587 3 1 iter: 12 01:33:24 -5.67 -3.80 -524.515133 3 1 iter: 13 01:34:17 -6.25 -4.16 -524.515086 2 1 iter: 14 01:35:10 -6.43 -4.23 -524.514943 2 1 iter: 15 01:36:03 -6.57 -4.07 -524.515074 2 1 iter: 16 01:36:56 -6.58 -4.22 -524.515033 2 1 iter: 17 01:37:49 -6.50 -4.42 -524.514704 2 1 iter: 18 01:38:42 -6.68 -4.10 -524.514974 2 1 iter: 19 01:39:35 -6.80 -4.52 -524.514919 2 1 iter: 20 01:40:28 -6.82 -4.71 -524.514876 2 1 iter: 21 01:41:21 -6.94 -4.65 -524.514894 2 1 iter: 22 01:42:14 -7.20 -4.79 -524.514925 2 1 iter: 23 01:43:07 -7.56 -4.80 -524.514817 2 1 Converged after 23 iterations. Dipole moment: (-82.556716, -46.859653, -0.171534) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +445.719787 Potential: -600.137780 External: +0.000000 XC: -392.832912 Entropy (-ST): -1.566933 Local: +23.519554 -------------------------- Free energy: -525.298283 Extrapolated: -524.514817 Dipole-layer corrected work functions: 5.682291, 6.202711 eV Fermi level: -5.94250 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.07167 0.52295 0 329 -6.03477 0.47706 0 330 -5.96009 0.36257 0 331 -5.86736 0.21368 1 328 -6.04307 0.48812 1 329 -5.95368 0.35195 1 330 -5.93239 0.31649 1 331 -5.87421 0.22374 No gap Forces in eV/Ang: 0 O -0.00415 0.00126 -0.35519 1 O -0.00280 0.00333 0.49359 2 O -0.44819 0.00069 -0.66348 3 O 0.44870 0.00082 -0.66334 4 O -0.00759 -0.05069 0.03390 5 O -0.02426 -0.00369 0.53902 6 O 0.02695 0.00510 -0.06208 7 O -0.02887 -0.00350 -0.06694 8 O 0.05718 -0.06628 0.24118 9 O 0.00569 -0.01345 -0.06542 10 O 0.00097 -0.03217 -0.01253 11 O 0.02300 -0.04669 0.01704 12 O 0.07837 0.12211 0.10807 13 O -0.01309 -0.11582 -0.17039 14 O -0.00225 0.01849 -0.30500 15 O -0.00025 0.02092 0.45656 16 O -0.45263 0.00019 -0.66566 17 O 0.45367 -0.00103 -0.66401 18 O 0.00939 0.03081 -0.02604 19 O -0.02372 -0.06496 0.28126 20 O -0.02268 -0.00436 0.01199 21 O 0.02109 -0.00576 -0.00120 22 O 0.02912 -0.17084 -0.03106 23 O 0.08823 -0.02144 0.05288 24 O 0.00728 -0.02330 -0.11576 25 O 0.00353 -0.03604 -0.06994 26 O 0.03985 0.11293 0.22902 27 O -0.46932 0.15367 0.38178 28 O -0.00112 -0.02237 -0.34962 29 O -0.00005 -0.01485 0.43222 30 O -0.44306 0.00006 -0.66588 31 O 0.44444 -0.00072 -0.66652 32 O 0.00078 0.05878 0.01266 33 O -0.02519 0.01248 0.44866 34 O 0.03114 -0.01044 -0.06293 35 O -0.03241 -0.00238 -0.06754 36 O 0.01006 -0.00224 -0.18193 37 O 0.05792 -0.02423 -0.02136 38 O -0.02117 0.00340 0.04791 39 O 0.03613 0.02536 0.06711 40 O 0.08358 0.06620 0.20436 41 O 0.04278 0.02648 -0.12238 42 O 0.07077 0.06678 -0.08151 43 O -0.00030 0.00010 1.44055 44 O -0.00048 0.00158 1.43187 45 O -0.00055 -0.00065 1.41981 46 Ru -0.00175 -0.00009 1.64303 47 Ru 0.00080 0.00507 -2.39943 48 Ru 0.00862 -0.00119 -0.45211 49 Ru 0.02014 -0.00793 -0.23803 50 Ru 0.01030 -0.01066 0.12382 51 Ru 0.00842 0.02165 0.03657 52 Ru 0.23040 -0.05363 0.07867 53 Ru 0.03488 0.08016 0.20848 54 Ru -0.00190 0.00336 1.62304 55 Ru -0.00144 0.01126 -2.35467 56 Ru -0.00339 -0.16145 -0.09661 57 Ru 0.02289 0.02338 -0.27413 58 Ru 0.01164 -0.02882 -0.05137 59 Ru 0.01165 -0.01582 0.10039 60 Ru -0.11252 0.15126 0.03127 61 Ru -0.00051 -0.00386 1.63639 62 Ru 0.00013 -0.01500 -2.39213 63 Ru -0.00404 0.11997 -0.13515 64 Ru 0.01687 0.00118 -0.23898 65 Ru 0.00483 -0.03300 -0.12582 66 Ru -0.00251 -0.01343 0.12115 67 O 0.04503 -0.11304 0.06425 68 O 0.18165 -0.17720 -0.15662 69 Ti -0.24511 -0.13441 0.19218 70 Ti -0.23385 0.23943 0.22479 71 Ti -0.00055 0.04304 0.01686 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 3.200765 -0.003708 20.126190 ( 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 0.002817 0.010700 23.409759 ( 0.0000, 0.0000, 0.0000) 9 O 3.186118 -0.014495 22.828118 ( 0.0000, 0.0000, 0.0000) 10 O 1.238676 1.541788 21.419813 ( 0.0000, 0.0000, 0.0000) 11 O 5.154782 1.551769 21.431575 ( 0.0000, 0.0000, 0.0000) 12 O -0.004178 0.001510 25.983983 ( 0.0000, 0.0000, 0.0000) 13 O 4.470611 1.597780 24.743942 ( 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 3.195752 3.074726 20.149266 ( 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 0.070131 3.168812 23.403150 ( 0.0000, 0.0000, 0.0000) 23 O 3.189810 3.104765 22.612758 ( 0.0000, 0.0000, 0.0000) 24 O 1.256242 4.652823 21.382924 ( 0.0000, 0.0000, 0.0000) 25 O 5.137250 4.651837 21.394128 ( 0.0000, 0.0000, 0.0000) 26 O 0.126339 3.168989 25.693035 ( 0.0000, 0.0000, 0.0000) 27 O 3.686416 4.640562 24.993948 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196222 6.238727 20.146799 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.069436 6.050141 23.388264 ( 0.0000, 0.0000, 0.0000) 37 O 3.193025 6.213826 22.629824 ( 0.0000, 0.0000, 0.0000) 38 O 1.242474 7.768106 21.421272 ( 0.0000, 0.0000, 0.0000) 39 O 5.148860 7.757767 21.431324 ( 0.0000, 0.0000, 0.0000) 40 O 0.106738 6.144850 25.947057 ( 0.0000, 0.0000, 0.0000) 41 O 4.472864 7.682240 24.762295 ( 0.0000, 0.0000, 0.0000) 42 O 1.941912 7.693808 24.768680 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002246 -0.008145 21.454891 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195367 1.485257 21.382809 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.180895 0.005956 24.827471 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.028923 1.540925 24.676280 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001806 3.107319 21.436193 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195062 4.656673 21.314068 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.196164 4.717902 24.739349 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000190 6.202609 21.450980 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195087 7.823869 21.381510 ( 0.0000, 0.0000, 0.0000) 67 O 3.205579 -0.014191 26.535491 ( 0.0000, 0.0000, 0.0000) 68 O 1.964626 1.608817 24.756465 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.241094 6.360534 24.432644 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.267301 2.942632 24.416203 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.019461 7.843314 25.028743 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:45:10 -2.36 +inf -524.749338 2 1 iter: 2 01:46:03 -2.18 -2.46 -538.654028 4 1 iter: 3 01:46:56 -2.44 -1.55 -524.655850 4 1 iter: 4 01:47:49 -3.20 -2.58 -524.570647 4 1 iter: 5 01:48:42 -3.78 -3.04 -524.558975 3 1 iter: 6 01:49:35 -3.95 -3.14 -524.554916 2 1 iter: 7 01:50:28 -4.57 -3.39 -524.552793 2 1 iter: 8 01:51:21 -4.37 -3.48 -524.550386 3 1 iter: 9 01:52:14 -4.65 -3.52 -524.550864 3 1 iter: 10 01:53:07 -4.83 -3.58 -524.549934 3 1 iter: 11 01:54:00 -5.10 -3.51 -524.550135 3 1 iter: 12 01:54:53 -5.47 -3.89 -524.550730 3 1 iter: 13 01:55:46 -5.84 -3.76 -524.549600 2 1 iter: 14 01:56:38 -6.34 -4.12 -524.549636 2 1 iter: 15 01:57:32 -6.54 -4.22 -524.549662 2 1 iter: 16 01:58:24 -6.44 -4.28 -524.549483 2 1 iter: 17 01:59:18 -6.80 -4.13 -524.549533 2 1 iter: 18 02:00:11 -6.72 -4.38 -524.549662 2 1 iter: 19 02:01:03 -6.74 -4.35 -524.549400 2 1 iter: 20 02:01:56 -6.75 -4.30 -524.549460 2 1 iter: 21 02:02:49 -6.66 -4.51 -524.549500 2 1 iter: 22 02:03:42 -7.07 -4.78 -524.549466 2 1 iter: 23 02:04:35 -7.16 -4.83 -524.549507 2 1 iter: 24 02:05:28 -7.76 -4.71 -524.549538 2 1 Converged after 24 iterations. Dipole moment: (-83.298499, -46.552057, -0.173899) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +445.311781 Potential: -599.841458 External: +0.000000 XC: -392.763038 Entropy (-ST): -1.565567 Local: +23.525961 -------------------------- Free energy: -525.332322 Extrapolated: -524.549538 Dipole-layer corrected work functions: 5.683324, 6.210918 eV Fermi level: -5.94712 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.07643 0.52311 0 329 -6.03871 0.47614 0 330 -5.96512 0.36325 0 331 -5.87207 0.21380 1 328 -6.04690 0.48708 1 329 -5.95797 0.35140 1 330 -5.93711 0.31666 1 331 -5.87874 0.22361 No gap Forces in eV/Ang: 0 O -0.00430 0.00106 -0.35587 1 O -0.00274 0.00405 0.49188 2 O -0.44854 0.00089 -0.66466 3 O 0.44918 0.00096 -0.66458 4 O -0.00633 -0.03669 0.04769 5 O -0.02577 -0.00779 0.55686 6 O 0.02733 0.00397 -0.06333 7 O -0.02949 -0.00443 -0.06878 8 O 0.06188 -0.08289 0.22097 9 O 0.02029 -0.02358 -0.09246 10 O 0.00711 -0.03163 -0.00825 11 O 0.02010 -0.05360 0.02223 12 O 0.10248 0.10200 0.05570 13 O -0.02917 -0.07580 -0.17716 14 O -0.00231 0.01797 -0.30573 15 O -0.00034 0.02148 0.45580 16 O -0.45287 0.00029 -0.66680 17 O 0.45395 -0.00091 -0.66515 18 O 0.01069 0.03442 -0.01448 19 O -0.02610 -0.06878 0.27103 20 O -0.02288 -0.00298 0.01184 21 O 0.02096 -0.00444 -0.00153 22 O 0.02491 -0.16965 -0.00658 23 O 0.08293 -0.00853 0.11951 24 O 0.00362 -0.01343 -0.09879 25 O 0.01557 -0.03266 -0.05836 26 O 0.00654 0.09968 0.21042 27 O -0.42438 0.13080 0.33739 28 O -0.00122 -0.02184 -0.35071 29 O -0.00008 -0.01495 0.43296 30 O -0.44342 -0.00025 -0.66709 31 O 0.44489 -0.00101 -0.66768 32 O 0.00306 0.04604 0.02657 33 O -0.02757 0.01696 0.44357 34 O 0.03331 -0.01055 -0.06770 35 O -0.03461 -0.00270 -0.07269 36 O -0.02342 0.02148 -0.17399 37 O 0.05521 -0.02881 0.03477 38 O -0.01586 0.00227 0.04729 39 O 0.03509 0.02943 0.06490 40 O 0.06306 0.09020 0.18483 41 O 0.03206 -0.00922 -0.11889 42 O 0.07139 0.07232 -0.08344 43 O -0.00009 -0.00038 1.43775 44 O -0.00059 0.00170 1.42783 45 O -0.00065 -0.00019 1.41600 46 Ru -0.00185 -0.00015 1.64208 47 Ru 0.00059 0.00685 -2.40651 48 Ru 0.00887 -0.00715 -0.46452 49 Ru 0.02070 -0.01164 -0.23604 50 Ru 0.01162 -0.00715 0.12245 51 Ru 0.00972 0.02497 0.04219 52 Ru 0.21946 -0.05540 0.07279 53 Ru 0.02718 0.06646 0.18718 54 Ru -0.00192 0.00385 1.62178 55 Ru -0.00118 0.01068 -2.36274 56 Ru -0.00335 -0.16330 -0.11229 57 Ru 0.02383 0.02333 -0.27983 58 Ru 0.01195 -0.03453 -0.04101 59 Ru 0.01447 -0.01207 0.09069 60 Ru -0.16324 0.13966 0.03882 61 Ru -0.00056 -0.00420 1.63508 62 Ru -0.00006 -0.01664 -2.39991 63 Ru -0.00411 0.12564 -0.14265 64 Ru 0.01753 0.00637 -0.23554 65 Ru 0.00414 -0.02970 -0.13027 66 Ru -0.00014 -0.01506 0.11003 67 O 0.05411 -0.12073 0.08542 68 O 0.16757 -0.16524 -0.16740 69 Ti -0.22992 -0.11885 0.16906 70 Ti -0.20416 0.23633 0.21332 71 Ti 0.00301 0.06609 0.06139 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Oi Ru O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200688 -0.004994 20.125616 ( 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 0.004313 0.009730 23.415806 ( 0.0000, 0.0000, 0.0000) 9 O 3.185604 -0.014418 22.830349 ( 0.0000, 0.0000, 0.0000) 10 O 1.238263 1.541124 21.419460 ( 0.0000, 0.0000, 0.0000) 11 O 5.155500 1.551165 21.432319 ( 0.0000, 0.0000, 0.0000) 12 O -0.002387 0.005457 25.992690 ( 0.0000, 0.0000, 0.0000) 13 O 4.472740 1.597846 24.744281 ( 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 3.195771 3.074337 20.147973 ( 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 0.073356 3.168968 23.402850 ( 0.0000, 0.0000, 0.0000) 23 O 3.191155 3.104203 22.609552 ( 0.0000, 0.0000, 0.0000) 24 O 1.257077 4.652486 21.379124 ( 0.0000, 0.0000, 0.0000) 25 O 5.136593 4.651116 21.391763 ( 0.0000, 0.0000, 0.0000) 26 O 0.131116 3.172756 25.694620 ( 0.0000, 0.0000, 0.0000) 27 O 3.652000 4.640717 25.014332 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196209 6.240854 20.146492 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.071658 6.043354 23.385239 ( 0.0000, 0.0000, 0.0000) 37 O 3.194004 6.212918 22.629888 ( 0.0000, 0.0000, 0.0000) 38 O 1.242042 7.767883 21.422777 ( 0.0000, 0.0000, 0.0000) 39 O 5.149346 7.757649 21.433613 ( 0.0000, 0.0000, 0.0000) 40 O 0.111375 6.144371 25.949083 ( 0.0000, 0.0000, 0.0000) 41 O 4.476452 7.682038 24.761162 ( 0.0000, 0.0000, 0.0000) 42 O 1.942029 7.694711 24.769391 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002200 -0.008749 21.458007 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195400 1.484433 21.381297 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185274 0.005709 24.826193 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.030939 1.543420 24.679964 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002087 3.107292 21.434988 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195185 4.656893 21.312970 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.199409 4.720440 24.738623 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000255 6.201573 21.449985 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194911 7.823884 21.382872 ( 0.0000, 0.0000, 0.0000) 67 O 3.207775 -0.019413 26.533901 ( 0.0000, 0.0000, 0.0000) 68 O 1.967835 1.608233 24.758104 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.237727 6.361494 24.435325 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.264696 2.941914 24.414804 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.020078 7.849522 25.038079 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:07:31 -2.36 +inf -524.627696 3 1 iter: 2 02:08:24 -2.68 -2.73 -528.271733 3 1 iter: 3 02:09:18 -2.95 -1.81 -524.602021 4 1 iter: 4 02:10:11 -3.65 -3.05 -524.589100 3 1 iter: 5 02:11:03 -4.23 -3.20 -524.585950 3 1 iter: 6 02:11:56 -4.61 -3.40 -524.583855 3 1 iter: 7 02:12:49 -4.61 -3.47 -524.580355 2 1 iter: 8 02:13:42 -4.71 -3.61 -524.581824 2 1 iter: 9 02:14:35 -4.89 -3.71 -524.581259 3 1 iter: 10 02:15:28 -5.19 -3.77 -524.580876 3 1 iter: 11 02:16:21 -5.11 -3.74 -524.597288 3 1 iter: 12 02:17:14 -4.92 -3.03 -524.581123 3 1 iter: 13 02:18:07 -5.51 -3.89 -524.581336 2 1 iter: 14 02:19:00 -5.80 -4.08 -524.581148 3 1 iter: 15 02:19:53 -6.33 -4.18 -524.581405 2 1 iter: 16 02:20:45 -6.37 -4.24 -524.581055 2 1 iter: 17 02:21:38 -6.36 -4.18 -524.581378 2 1 iter: 18 02:22:31 -6.57 -4.20 -524.581147 2 1 iter: 19 02:23:24 -6.56 -4.29 -524.581236 2 1 iter: 20 02:24:17 -6.86 -4.49 -524.581119 2 1 iter: 21 02:25:10 -6.80 -4.53 -524.581227 2 1 iter: 22 02:26:03 -6.81 -4.73 -524.581123 2 1 iter: 23 02:26:56 -7.02 -4.65 -524.581223 2 1 iter: 24 02:27:49 -7.64 -4.65 -524.581142 2 1 Converged after 24 iterations. Dipole moment: (-84.001151, -46.159243, -0.176923) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +444.870927 Potential: -599.509616 External: +0.000000 XC: -392.687528 Entropy (-ST): -1.564998 Local: +23.527574 -------------------------- Free energy: -525.363641 Extrapolated: -524.581142 Dipole-layer corrected work functions: 5.682630, 6.219399 eV Fermi level: -5.95101 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.07972 0.52243 0 329 -6.04321 0.47696 0 330 -5.96928 0.36369 0 331 -5.87610 0.21401 1 328 -6.05124 0.48767 1 329 -5.96221 0.35197 1 330 -5.94119 0.31698 1 331 -5.88289 0.22399 No gap Forces in eV/Ang: 0 O -0.00444 0.00097 -0.35513 1 O -0.00270 0.00505 0.49052 2 O -0.44812 0.00079 -0.66404 3 O 0.44886 0.00082 -0.66403 4 O -0.00505 -0.02424 0.05930 5 O -0.02705 -0.01144 0.57520 6 O 0.02743 0.00272 -0.06305 7 O -0.02981 -0.00547 -0.06899 8 O 0.06449 -0.09222 0.19308 9 O 0.03441 -0.03249 -0.11906 10 O 0.01290 -0.02932 -0.00309 11 O 0.01832 -0.05885 0.02662 12 O 0.08999 0.11287 0.07589 13 O -0.04175 -0.04292 -0.17565 14 O -0.00235 0.01713 -0.30497 15 O -0.00043 0.02137 0.45539 16 O -0.45241 0.00019 -0.66631 17 O 0.45353 -0.00098 -0.66466 18 O 0.01183 0.03732 -0.00119 19 O -0.02848 -0.07281 0.26274 20 O -0.02323 -0.00161 0.01307 21 O 0.02104 -0.00312 -0.00036 22 O 0.02365 -0.16476 0.01280 23 O 0.07553 0.00655 0.17318 24 O 0.00127 -0.00886 -0.08860 25 O 0.02743 -0.02934 -0.04700 26 O -0.00948 0.09664 0.19208 27 O -0.42767 0.14040 0.28263 28 O -0.00134 -0.02117 -0.35005 29 O -0.00012 -0.01467 0.43420 30 O -0.44305 -0.00007 -0.66655 31 O 0.44458 -0.00082 -0.66708 32 O 0.00579 0.03046 0.03938 33 O -0.02949 0.02117 0.43797 34 O 0.03498 -0.01046 -0.07052 35 O -0.03630 -0.00283 -0.07577 36 O -0.02625 0.03952 -0.16887 37 O 0.04806 -0.03362 0.08275 38 O -0.01160 -0.00009 0.04799 39 O 0.03523 0.03226 0.06356 40 O 0.05175 0.10776 0.17137 41 O 0.01945 -0.03886 -0.11730 42 O 0.07034 0.07468 -0.08436 43 O 0.00009 -0.00048 1.44194 44 O -0.00070 0.00094 1.43090 45 O -0.00075 0.00077 1.41943 46 Ru -0.00193 0.00018 1.64298 47 Ru 0.00038 0.00772 -2.40258 48 Ru 0.00905 -0.01292 -0.47040 49 Ru 0.02117 -0.01624 -0.23049 50 Ru 0.01370 -0.00501 0.12055 51 Ru 0.01018 0.02188 0.04599 52 Ru 0.20320 -0.05503 0.07665 53 Ru 0.02683 0.05181 0.15708 54 Ru -0.00192 0.00337 1.62228 55 Ru -0.00095 0.00979 -2.35837 56 Ru -0.00326 -0.16547 -0.12281 57 Ru 0.02455 0.02279 -0.28227 58 Ru 0.01572 -0.04052 -0.02970 59 Ru 0.01480 -0.00954 0.08096 60 Ru -0.18996 0.13047 0.04569 61 Ru -0.00060 -0.00394 1.63556 62 Ru -0.00021 -0.01704 -2.39603 63 Ru -0.00414 0.13146 -0.14390 64 Ru 0.01803 0.01289 -0.22901 65 Ru 0.00595 -0.02361 -0.12887 66 Ru 0.00140 -0.00921 0.09686 67 O 0.05789 -0.11840 0.10479 68 O 0.15841 -0.15428 -0.16960 69 Ti -0.22112 -0.10632 0.15271 70 Ti -0.18395 0.23274 0.21037 71 Ti 0.00495 0.06274 0.06145 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru O O O Ti Ru O Ru OOu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200623 -0.006169 20.125198 ( 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 0.005895 0.008563 23.421693 ( 0.0000, 0.0000, 0.0000) 9 O 3.185292 -0.014489 22.832151 ( 0.0000, 0.0000, 0.0000) 10 O 1.237927 1.540468 21.419169 ( 0.0000, 0.0000, 0.0000) 11 O 5.156218 1.550453 21.433138 ( 0.0000, 0.0000, 0.0000) 12 O -0.000725 0.009684 26.001727 ( 0.0000, 0.0000, 0.0000) 13 O 4.474765 1.598119 24.744480 ( 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 3.195811 3.074019 20.146825 ( 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 0.076581 3.169047 23.402769 ( 0.0000, 0.0000, 0.0000) 23 O 3.192460 3.103827 22.606890 ( 0.0000, 0.0000, 0.0000) 24 O 1.257877 4.652193 21.375374 ( 0.0000, 0.0000, 0.0000) 25 O 5.136116 4.650411 21.389503 ( 0.0000, 0.0000, 0.0000) 26 O 0.135674 3.176534 25.696151 ( 0.0000, 0.0000, 0.0000) 27 O 3.617302 4.641213 25.034225 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196238 6.242816 20.146357 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.073817 6.036840 23.382140 ( 0.0000, 0.0000, 0.0000) 37 O 3.194930 6.211940 22.630335 ( 0.0000, 0.0000, 0.0000) 38 O 1.241641 7.767632 21.424332 ( 0.0000, 0.0000, 0.0000) 39 O 5.149874 7.757590 21.435937 ( 0.0000, 0.0000, 0.0000) 40 O 0.115903 6.144179 25.951131 ( 0.0000, 0.0000, 0.0000) 41 O 4.479961 7.681539 24.759959 ( 0.0000, 0.0000, 0.0000) 42 O 1.942166 7.695757 24.770023 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002118 -0.009354 21.461190 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195451 1.483642 21.379917 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189596 0.005448 24.825070 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.032998 1.545872 24.683430 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002430 3.107173 21.433904 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195321 4.657118 21.311940 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.202098 4.723009 24.737974 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000354 6.200604 21.448962 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194760 7.823933 21.384244 ( 0.0000, 0.0000, 0.0000) 67 O 3.210074 -0.024699 26.532553 ( 0.0000, 0.0000, 0.0000) 68 O 1.971014 1.607555 24.759570 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.234293 6.362382 24.438118 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.262126 2.941451 24.413753 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.020704 7.855667 25.047387 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:29:52 -2.37 +inf -524.712427 3 1 iter: 2 02:30:45 -2.43 -2.60 -531.978430 3 1 iter: 3 02:31:38 -2.68 -1.67 -524.645411 4 1 iter: 4 02:32:31 -3.48 -2.83 -524.619996 3 1 iter: 5 02:33:24 -4.05 -3.30 -524.615220 3 1 iter: 6 02:34:18 -4.24 -3.28 -524.613509 2 1 iter: 7 02:35:10 -4.84 -3.39 -524.611929 2 1 iter: 8 02:36:03 -4.52 -3.49 -524.609644 3 1 iter: 9 02:36:56 -4.80 -3.46 -524.612269 3 1 iter: 10 02:37:49 -4.88 -3.39 -524.609157 3 1 iter: 11 02:38:42 -5.40 -3.75 -524.608719 3 1 iter: 12 02:39:35 -5.50 -3.71 -524.609700 3 1 iter: 13 02:40:28 -5.56 -3.80 -524.609081 3 1 iter: 14 02:41:21 -5.99 -4.12 -524.609031 2 1 iter: 15 02:42:14 -6.33 -4.18 -524.609252 2 1 iter: 16 02:43:07 -6.49 -4.10 -524.609002 2 1 iter: 17 02:44:00 -6.48 -4.16 -524.608826 2 1 iter: 18 02:44:53 -6.44 -4.13 -524.609115 2 1 iter: 19 02:45:46 -6.58 -4.32 -524.608944 2 1 iter: 20 02:46:38 -6.75 -4.50 -524.608895 2 1 iter: 21 02:47:32 -6.76 -4.46 -524.609001 2 1 iter: 22 02:48:24 -7.04 -4.57 -524.608911 2 1 iter: 23 02:49:18 -7.10 -4.70 -524.608828 2 1 iter: 24 02:50:10 -7.29 -4.62 -524.608979 2 1 iter: 25 02:51:03 -7.60 -4.61 -524.608909 2 1 Converged after 25 iterations. Dipole moment: (-84.668030, -45.752407, -0.179137) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +444.347246 Potential: -599.105223 External: +0.000000 XC: -392.599209 Entropy (-ST): -1.564600 Local: +23.530576 -------------------------- Free energy: -525.391210 Extrapolated: -524.608909 Dipole-layer corrected work functions: 5.683016, 6.226501 eV Fermi level: -5.95476 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.08360 0.52259 0 329 -6.04666 0.47656 0 330 -5.97337 0.36426 0 331 -5.87997 0.21419 1 328 -6.05458 0.48714 1 329 -5.96587 0.35184 1 330 -5.94505 0.31716 1 331 -5.88664 0.22400 No gap Forces in eV/Ang: 0 O -0.00451 0.00078 -0.35476 1 O -0.00267 0.00555 0.49016 2 O -0.44839 0.00112 -0.66406 3 O 0.44925 0.00111 -0.66413 4 O -0.00359 -0.01357 0.06849 5 O -0.02821 -0.01527 0.59390 6 O 0.02744 0.00182 -0.06318 7 O -0.03000 -0.00614 -0.06954 8 O 0.05898 -0.08611 0.17375 9 O 0.04780 -0.04024 -0.14379 10 O 0.01883 -0.02685 0.00224 11 O 0.01612 -0.06201 0.03160 12 O 0.07689 0.11383 0.11097 13 O -0.05382 -0.01281 -0.17299 14 O -0.00235 0.01670 -0.30499 15 O -0.00051 0.02224 0.45524 16 O -0.45252 0.00036 -0.66627 17 O 0.45368 -0.00077 -0.66462 18 O 0.01284 0.03971 0.01128 19 O -0.03076 -0.07684 0.25434 20 O -0.02372 -0.00011 0.01371 21 O 0.02126 -0.00166 0.00023 22 O 0.01374 -0.15543 0.02531 23 O 0.07036 0.01945 0.22034 24 O 0.00054 -0.01202 -0.08580 25 O 0.03594 -0.02465 -0.03198 26 O -0.03161 0.10084 0.18493 27 O -0.31139 0.11034 0.17708 28 O -0.00144 -0.02077 -0.35047 29 O -0.00018 -0.01500 0.43552 30 O -0.44334 -0.00059 -0.66657 31 O 0.44492 -0.00132 -0.66703 32 O 0.00835 0.01221 0.04864 33 O -0.03162 0.02570 0.43176 34 O 0.03659 -0.01078 -0.07371 35 O -0.03790 -0.00339 -0.07915 36 O -0.01286 0.04814 -0.17205 37 O 0.04185 -0.03702 0.12297 38 O -0.00782 -0.00218 0.04792 39 O 0.03478 0.03227 0.06293 40 O 0.04528 0.12296 0.16325 41 O 0.00470 -0.06471 -0.11962 42 O 0.06796 0.07841 -0.08449 43 O 0.00023 -0.00112 1.44020 44 O -0.00079 0.00152 1.42813 45 O -0.00083 0.00089 1.41675 46 Ru -0.00199 -0.00003 1.64370 47 Ru 0.00021 0.00936 -2.40483 48 Ru 0.00919 -0.01846 -0.47720 49 Ru 0.02155 -0.02023 -0.22694 50 Ru 0.01579 -0.00364 0.11553 51 Ru 0.01201 0.02525 0.05049 52 Ru 0.19145 -0.05795 0.07210 53 Ru 0.02318 0.04087 0.13350 54 Ru -0.00192 0.00421 1.62275 55 Ru -0.00075 0.00948 -2.36195 56 Ru -0.00320 -0.16629 -0.13445 57 Ru 0.02521 0.02240 -0.28690 58 Ru 0.01790 -0.04300 -0.01987 59 Ru 0.01759 -0.00683 0.07535 60 Ru -0.22772 0.12425 0.05192 61 Ru -0.00063 -0.00447 1.63605 62 Ru -0.00033 -0.01877 -2.39908 63 Ru -0.00407 0.13596 -0.14631 64 Ru 0.01847 0.01872 -0.22481 65 Ru 0.00674 -0.02020 -0.12819 66 Ru 0.00415 -0.01086 0.08803 67 O 0.05094 -0.09730 0.12379 68 O 0.15274 -0.14845 -0.17082 69 Ti -0.20514 -0.09496 0.13316 70 Ti -0.16037 0.23427 0.21035 71 Ti -0.00369 0.05570 0.02601 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200557 -0.007333 20.125149 ( 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 0.007698 0.007074 23.428343 ( 0.0000, 0.0000, 0.0000) 9 O 3.185363 -0.014860 22.832996 ( 0.0000, 0.0000, 0.0000) 10 O 1.237741 1.539713 21.418948 ( 0.0000, 0.0000, 0.0000) 11 O 5.157000 1.549412 21.434179 ( 0.0000, 0.0000, 0.0000) 12 O 0.001095 0.014537 26.011855 ( 0.0000, 0.0000, 0.0000) 13 O 4.476548 1.598474 24.743874 ( 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 3.195922 3.073924 20.145833 ( 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 0.079790 3.168505 23.402905 ( 0.0000, 0.0000, 0.0000) 23 O 3.194025 3.103690 22.605333 ( 0.0000, 0.0000, 0.0000) 24 O 1.258680 4.651780 21.371173 ( 0.0000, 0.0000, 0.0000) 25 O 5.135908 4.649633 21.387242 ( 0.0000, 0.0000, 0.0000) 26 O 0.139861 3.180843 25.698527 ( 0.0000, 0.0000, 0.0000) 27 O 3.582449 4.641971 25.053840 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196340 6.244644 20.146517 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.076119 6.030582 23.378121 ( 0.0000, 0.0000, 0.0000) 37 O 3.195984 6.210763 22.631337 ( 0.0000, 0.0000, 0.0000) 38 O 1.241229 7.767344 21.426130 ( 0.0000, 0.0000, 0.0000) 39 O 5.150581 7.757674 21.438578 ( 0.0000, 0.0000, 0.0000) 40 O 0.120624 6.144733 25.953937 ( 0.0000, 0.0000, 0.0000) 41 O 4.483471 7.680572 24.758152 ( 0.0000, 0.0000, 0.0000) 42 O 1.942529 7.697336 24.770282 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001936 -0.010016 21.464883 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195590 1.483102 21.378895 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194704 0.004923 24.824290 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.035197 1.548632 24.687333 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002891 3.106857 21.432851 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195578 4.657325 21.311392 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.203090 4.726181 24.737552 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000501 6.199577 21.447449 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194668 7.823829 21.386132 ( 0.0000, 0.0000, 0.0000) 67 O 3.212560 -0.030247 26.531819 ( 0.0000, 0.0000, 0.0000) 68 O 1.974776 1.606049 24.760235 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.230088 6.362752 24.441672 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.259031 2.942276 24.414022 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.021171 7.861990 25.056401 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:53:06 -2.36 +inf -524.643584 3 1 iter: 2 02:53:59 -3.23 -3.24 -524.718759 3 1 iter: 3 02:54:52 -3.81 -2.61 -524.648660 3 1 iter: 4 02:55:45 -4.31 -3.08 -524.638588 3 1 iter: 5 02:56:38 -4.69 -3.39 -524.638276 3 1 iter: 6 02:57:32 -4.56 -3.48 -524.636233 3 1 iter: 7 02:58:24 -4.51 -3.66 -524.635957 2 1 iter: 8 02:59:18 -4.88 -3.81 -524.636426 3 1 iter: 9 03:00:11 -5.06 -3.65 -524.635950 3 1 iter: 10 03:01:03 -5.29 -3.67 -524.635711 3 1 iter: 11 03:01:56 -5.66 -3.84 -524.636755 3 1 iter: 12 03:02:49 -6.00 -3.74 -524.635492 2 1 iter: 13 03:03:42 -6.33 -4.02 -524.636112 2 1 iter: 14 03:04:35 -6.44 -4.01 -524.635629 2 1 iter: 15 03:05:28 -6.48 -4.26 -524.635605 2 1 iter: 16 03:06:21 -6.47 -4.27 -524.635545 2 1 iter: 17 03:07:14 -6.70 -4.28 -524.635781 2 1 iter: 18 03:08:07 -6.67 -4.37 -524.635583 2 1 iter: 19 03:09:00 -6.68 -4.43 -524.635745 2 1 iter: 20 03:09:53 -7.11 -4.52 -524.635632 2 1 iter: 21 03:10:46 -7.30 -4.76 -524.635630 2 1 iter: 22 03:11:39 -7.35 -4.85 -524.635628 2 1 iter: 23 03:12:32 -7.80 -4.90 -524.635713 2 1 Converged after 23 iterations. Dipole moment: (-85.314379, -45.286581, -0.181658) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +443.565555 Potential: -598.503457 External: +0.000000 XC: -392.458536 Entropy (-ST): -1.564915 Local: +23.543183 -------------------------- Free energy: -525.418170 Extrapolated: -524.635713 Dipole-layer corrected work functions: 5.683379, 6.234514 eV Fermi level: -5.95895 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.08783 0.52264 0 329 -6.05069 0.47635 0 330 -5.97789 0.36481 0 331 -5.88431 0.21441 1 328 -6.05850 0.48678 1 329 -5.97006 0.35184 1 330 -5.94938 0.31740 1 331 -5.89080 0.22396 No gap Forces in eV/Ang: 0 O -0.00455 0.00080 -0.35587 1 O -0.00262 0.00654 0.48937 2 O -0.44834 0.00109 -0.66450 3 O 0.44929 0.00105 -0.66462 4 O -0.00160 -0.00369 0.07516 5 O -0.02912 -0.01929 0.61265 6 O 0.02749 0.00067 -0.06378 7 O -0.03014 -0.00693 -0.07043 8 O 0.05441 -0.05841 0.15020 9 O 0.05914 -0.04570 -0.15148 10 O 0.02492 -0.02444 0.01022 11 O 0.01523 -0.06413 0.03916 12 O 0.07846 0.08807 0.07390 13 O -0.05861 0.02346 -0.16011 14 O -0.00233 0.01562 -0.30596 15 O -0.00059 0.02186 0.45395 16 O -0.45235 0.00022 -0.66684 17 O 0.45357 -0.00084 -0.66519 18 O 0.01432 0.03763 0.02250 19 O -0.03341 -0.08214 0.24674 20 O -0.02384 0.00139 0.01376 21 O 0.02116 -0.00023 0.00034 22 O -0.00260 -0.14081 0.03926 23 O 0.06539 0.03186 0.25685 24 O 0.00157 -0.02108 -0.08714 25 O 0.03814 -0.01996 -0.01758 26 O -0.05298 0.10628 0.17884 27 O -0.26071 0.09089 0.19511 28 O -0.00157 -0.02006 -0.35151 29 O -0.00026 -0.01448 0.43592 30 O -0.44336 -0.00048 -0.66706 31 O 0.44496 -0.00120 -0.66745 32 O 0.01088 -0.00620 0.05425 33 O -0.03435 0.03075 0.42291 34 O 0.03813 -0.01079 -0.07714 35 O -0.03942 -0.00374 -0.08262 36 O 0.00926 0.03245 -0.16558 37 O 0.03617 -0.04369 0.16537 38 O -0.00363 -0.00342 0.04759 39 O 0.03407 0.02987 0.06572 40 O 0.04595 0.13317 0.14713 41 O -0.00802 -0.08934 -0.12234 42 O 0.06216 0.07986 -0.08364 43 O 0.00036 -0.00119 1.44045 44 O -0.00088 0.00073 1.42774 45 O -0.00091 0.00182 1.41671 46 Ru -0.00203 0.00034 1.64259 47 Ru 0.00005 0.01000 -2.40815 48 Ru 0.00925 -0.02381 -0.47886 49 Ru 0.02154 -0.02559 -0.22276 50 Ru 0.01819 -0.00174 0.10796 51 Ru 0.01420 0.02940 0.05701 52 Ru 0.16778 -0.05460 0.07790 53 Ru 0.02169 0.02180 0.11574 54 Ru -0.00193 0.00363 1.62124 55 Ru -0.00053 0.00867 -2.36458 56 Ru -0.00314 -0.16681 -0.14385 57 Ru 0.02586 0.02091 -0.29206 58 Ru 0.02023 -0.04620 -0.00708 59 Ru 0.02046 -0.00587 0.06947 60 Ru -0.24741 0.11337 0.05496 61 Ru -0.00068 -0.00412 1.63434 62 Ru -0.00039 -0.01898 -2.40231 63 Ru -0.00390 0.13987 -0.14472 64 Ru 0.01874 0.02720 -0.22079 65 Ru 0.01023 -0.01621 -0.12233 66 Ru 0.00706 -0.01296 0.07601 67 O 0.03890 -0.07362 0.12406 68 O 0.13467 -0.13831 -0.16336 69 Ti -0.18380 -0.06827 0.10245 70 Ti -0.13305 0.20658 0.20451 71 Ti -0.00996 0.05265 -0.02730 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200514 -0.008412 20.125299 ( 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 0.009553 0.005840 23.435058 ( 0.0000, 0.0000, 0.0000) 9 O 3.185699 -0.015406 22.833433 ( 0.0000, 0.0000, 0.0000) 10 O 1.237676 1.538940 21.418852 ( 0.0000, 0.0000, 0.0000) 11 O 5.157813 1.548218 21.435397 ( 0.0000, 0.0000, 0.0000) 12 O 0.003063 0.019269 26.021589 ( 0.0000, 0.0000, 0.0000) 13 O 4.478255 1.599124 24.743066 ( 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 3.196080 3.073887 20.145007 ( 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 0.082766 3.167847 23.403256 ( 0.0000, 0.0000, 0.0000) 23 O 3.195650 3.103761 22.604449 ( 0.0000, 0.0000, 0.0000) 24 O 1.259488 4.651193 21.366766 ( 0.0000, 0.0000, 0.0000) 25 O 5.135814 4.648871 21.385135 ( 0.0000, 0.0000, 0.0000) 26 O 0.143632 3.185404 25.701254 ( 0.0000, 0.0000, 0.0000) 27 O 3.547953 4.642797 25.074072 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196500 6.246230 20.146833 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.078703 6.024216 23.373832 ( 0.0000, 0.0000, 0.0000) 37 O 3.197044 6.209430 22.632873 ( 0.0000, 0.0000, 0.0000) 38 O 1.240845 7.767037 21.428025 ( 0.0000, 0.0000, 0.0000) 39 O 5.151364 7.757784 21.441394 ( 0.0000, 0.0000, 0.0000) 40 O 0.125438 6.145675 25.956912 ( 0.0000, 0.0000, 0.0000) 41 O 4.486876 7.679242 24.756052 ( 0.0000, 0.0000, 0.0000) 42 O 1.942923 7.699165 24.770371 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001689 -0.010686 21.468699 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195793 1.482748 21.378139 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199845 0.004357 24.823790 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.037450 1.551304 24.691316 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003426 3.106424 21.431946 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195912 4.657509 21.311071 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.203224 4.729512 24.737227 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000721 6.198575 21.445820 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194634 7.823631 21.388143 ( 0.0000, 0.0000, 0.0000) 67 O 3.214975 -0.035625 26.531247 ( 0.0000, 0.0000, 0.0000) 68 O 1.978528 1.604237 24.760626 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.225772 6.363145 24.445292 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.255916 2.943317 24.414929 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.021516 7.868312 25.064566 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:14:34 -2.37 +inf -524.677046 3 1 iter: 2 03:15:27 -3.14 -2.88 -524.896340 3 1 iter: 3 03:16:20 -3.43 -2.41 -524.804698 3 1 iter: 4 03:17:13 -3.95 -2.50 -524.664455 3 1 iter: 5 03:18:07 -4.69 -3.40 -524.660721 3 1 iter: 6 03:19:00 -4.62 -3.47 -524.658611 2 1 iter: 7 03:19:52 -4.70 -3.60 -524.660242 2 1 iter: 8 03:20:45 -4.77 -3.61 -524.658646 2 1 iter: 9 03:21:38 -5.05 -3.64 -524.658949 3 1 iter: 10 03:22:31 -5.40 -3.74 -524.659034 3 1 iter: 11 03:23:24 -5.50 -3.73 -524.658461 3 1 iter: 12 03:24:17 -5.42 -3.85 -524.658643 3 1 iter: 13 03:25:10 -5.86 -4.10 -524.658731 2 1 iter: 14 03:26:03 -6.19 -4.18 -524.658505 2 1 iter: 15 03:26:56 -6.55 -4.18 -524.658874 2 1 iter: 16 03:27:49 -6.79 -4.11 -524.658600 2 1 iter: 17 03:28:42 -6.63 -4.34 -524.658522 2 1 iter: 18 03:29:35 -6.54 -4.12 -524.658539 2 1 iter: 19 03:30:28 -6.45 -4.44 -524.658521 2 1 iter: 20 03:31:21 -6.73 -4.60 -524.658476 2 1 iter: 21 03:32:14 -6.98 -4.48 -524.658747 2 1 iter: 22 03:33:07 -7.03 -4.39 -524.658539 2 1 iter: 23 03:34:00 -7.76 -4.81 -524.658525 2 1 Converged after 23 iterations. Dipole moment: (-85.939329, -44.823044, -0.184749) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +442.685776 Potential: -597.823141 External: +0.000000 XC: -392.300682 Entropy (-ST): -1.566048 Local: +23.562545 -------------------------- Free energy: -525.441549 Extrapolated: -524.658525 Dipole-layer corrected work functions: 5.682661, 6.243172 eV Fermi level: -5.96292 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.09150 0.52230 0 329 -6.05522 0.47710 0 330 -5.98209 0.36519 0 331 -5.88845 0.21465 1 328 -6.06292 0.48738 1 329 -5.97445 0.35254 1 330 -5.95359 0.31780 1 331 -5.89497 0.22426 No gap Forces in eV/Ang: 0 O -0.00457 0.00072 -0.35471 1 O -0.00258 0.00720 0.49002 2 O -0.44797 0.00127 -0.66374 3 O 0.44900 0.00123 -0.66393 4 O 0.00051 0.00411 0.08131 5 O -0.02978 -0.02344 0.63293 6 O 0.02725 -0.00038 -0.06270 7 O -0.02991 -0.00756 -0.06954 8 O 0.04524 -0.04012 0.11488 9 O 0.06900 -0.04835 -0.15473 10 O 0.03106 -0.02100 0.01848 11 O 0.01424 -0.06348 0.04470 12 O 0.08669 0.09190 0.08763 13 O -0.06244 0.05159 -0.14346 14 O -0.00227 0.01466 -0.30494 15 O -0.00067 0.02221 0.45379 16 O -0.45179 0.00026 -0.66612 17 O 0.45307 -0.00071 -0.66451 18 O 0.01618 0.03528 0.03484 19 O -0.03602 -0.08800 0.24027 20 O -0.02433 0.00297 0.01511 21 O 0.02150 0.00128 0.00172 22 O -0.02197 -0.12399 0.05089 23 O 0.05713 0.04272 0.28886 24 O 0.00033 -0.03446 -0.08291 25 O 0.03757 -0.01668 -0.00563 26 O -0.06878 0.08636 0.17724 27 O -0.19647 0.06820 0.16766 28 O -0.00168 -0.01950 -0.35079 29 O -0.00036 -0.01442 0.43714 30 O -0.44302 -0.00079 -0.66632 31 O 0.44462 -0.00149 -0.66664 32 O 0.01295 -0.02383 0.05928 33 O -0.03733 0.03607 0.41369 34 O 0.03924 -0.01101 -0.07857 35 O -0.04051 -0.00432 -0.08403 36 O 0.01790 0.04284 -0.13950 37 O 0.02950 -0.05251 0.19631 38 O -0.00014 -0.00522 0.04440 39 O 0.03379 0.02517 0.06910 40 O 0.03643 0.13812 0.11488 41 O -0.00892 -0.10723 -0.12358 42 O 0.05670 0.07936 -0.08313 43 O 0.00046 -0.00164 1.44320 44 O -0.00096 0.00097 1.42976 45 O -0.00099 0.00213 1.41882 46 Ru -0.00203 0.00036 1.64373 47 Ru -0.00007 0.01082 -2.40327 48 Ru 0.00926 -0.02910 -0.47480 49 Ru 0.02125 -0.03040 -0.21589 50 Ru 0.02057 0.00075 0.09792 51 Ru 0.01655 0.02820 0.06217 52 Ru 0.14233 -0.05046 0.07521 53 Ru 0.02113 0.01096 0.09979 54 Ru -0.00193 0.00393 1.62196 55 Ru -0.00034 0.00825 -2.36049 56 Ru -0.00312 -0.16653 -0.14874 57 Ru 0.02639 0.01935 -0.29515 58 Ru 0.02254 -0.04735 0.00488 59 Ru 0.02187 -0.00610 0.06206 60 Ru -0.25955 0.10141 0.06280 61 Ru -0.00072 -0.00429 1.63491 62 Ru -0.00042 -0.01974 -2.39794 63 Ru -0.00366 0.14264 -0.13844 64 Ru 0.01886 0.03527 -0.21461 65 Ru 0.01571 -0.01447 -0.11758 66 Ru 0.00985 -0.01151 0.06343 67 O 0.03719 -0.06077 0.13317 68 O 0.11131 -0.12754 -0.15324 69 Ti -0.16002 -0.05761 0.07829 70 Ti -0.10939 0.19497 0.20434 71 Ti -0.00674 0.03496 -0.09043 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200499 -0.009436 20.125777 ( 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 0.011469 0.004680 23.441891 ( 0.0000, 0.0000, 0.0000) 9 O 3.186408 -0.016176 22.833262 ( 0.0000, 0.0000, 0.0000) 10 O 1.237794 1.538130 21.418923 ( 0.0000, 0.0000, 0.0000) 11 O 5.158682 1.546799 21.436852 ( 0.0000, 0.0000, 0.0000) 12 O 0.005436 0.024462 26.031816 ( 0.0000, 0.0000, 0.0000) 13 O 4.479808 1.600041 24.741863 ( 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 3.196322 3.073967 20.144424 ( 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 0.085420 3.166893 23.403880 ( 0.0000, 0.0000, 0.0000) 23 O 3.197384 3.104103 22.604616 ( 0.0000, 0.0000, 0.0000) 24 O 1.260270 4.650288 21.362069 ( 0.0000, 0.0000, 0.0000) 25 O 5.135853 4.648073 21.383134 ( 0.0000, 0.0000, 0.0000) 26 O 0.146945 3.189985 25.704725 ( 0.0000, 0.0000, 0.0000) 27 O 3.513663 4.643775 25.094645 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.196735 6.247535 20.147395 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.081424 6.018178 23.369318 ( 0.0000, 0.0000, 0.0000) 37 O 3.198142 6.207811 22.635043 ( 0.0000, 0.0000, 0.0000) 38 O 1.240481 7.766692 21.430055 ( 0.0000, 0.0000, 0.0000) 39 O 5.152293 7.757927 21.444526 ( 0.0000, 0.0000, 0.0000) 40 O 0.130270 6.147178 25.960008 ( 0.0000, 0.0000, 0.0000) 41 O 4.490367 7.677466 24.753457 ( 0.0000, 0.0000, 0.0000) 42 O 1.943430 7.701384 24.770144 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001336 -0.011364 21.472772 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196095 1.482569 21.377759 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.205230 0.003688 24.823608 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.039823 1.554082 24.695594 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004077 3.105827 21.431201 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196343 4.657636 21.311098 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.202097 4.733168 24.737170 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001079 6.197539 21.443880 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194676 7.823347 21.390424 ( 0.0000, 0.0000, 0.0000) 67 O 3.217539 -0.041110 26.531143 ( 0.0000, 0.0000, 0.0000) 68 O 1.982346 1.601869 24.760523 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.221120 6.363204 24.449257 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.252565 2.945156 24.416970 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.021864 7.874483 25.071544 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:36:02 -2.34 +inf -524.982098 3 1 iter: 2 03:36:56 -1.98 -2.37 -547.023304 3 1 iter: 3 03:37:49 -2.22 -1.46 -524.775388 4 1 iter: 4 03:38:42 -3.07 -2.68 -524.710826 3 1 iter: 5 03:39:35 -3.46 -2.93 -524.691247 3 1 iter: 6 03:40:28 -3.86 -3.11 -524.686762 3 1 iter: 7 03:41:21 -4.34 -3.39 -524.682892 3 1 iter: 8 03:42:14 -4.50 -3.48 -524.681715 3 1 iter: 9 03:43:07 -4.52 -3.46 -524.680858 3 1 iter: 10 03:44:00 -4.85 -3.61 -524.679859 2 1 iter: 11 03:44:53 -5.03 -3.53 -524.682135 3 1 iter: 12 03:45:46 -5.37 -3.50 -524.681439 3 1 iter: 13 03:46:38 -5.55 -3.62 -524.679944 3 1 iter: 14 03:47:32 -5.67 -4.04 -524.680023 2 1 iter: 15 03:48:24 -6.16 -4.12 -524.680098 2 1 iter: 16 03:49:18 -6.47 -4.08 -524.679778 2 1 iter: 17 03:50:10 -6.73 -4.15 -524.679866 2 1 iter: 18 03:51:03 -6.14 -4.32 -524.679967 3 1 iter: 19 03:51:56 -6.29 -4.24 -524.679733 2 1 iter: 20 03:52:49 -6.51 -4.24 -524.679782 2 1 iter: 21 03:53:42 -6.85 -4.31 -524.679849 2 1 iter: 22 03:54:35 -7.30 -4.55 -524.679827 2 1 iter: 23 03:55:28 -7.36 -4.58 -524.679888 2 1 iter: 24 03:56:21 -7.64 -4.71 -524.679810 2 1 Converged after 24 iterations. Dipole moment: (-86.557999, -44.355734, -0.187708) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +441.601544 Potential: -596.976253 External: +0.000000 XC: -392.100224 Entropy (-ST): -1.567615 Local: +23.578930 -------------------------- Free energy: -525.463617 Extrapolated: -524.679810 Dipole-layer corrected work functions: 5.682542, 6.252031 eV Fermi level: -5.96729 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.09598 0.52242 0 329 -6.05979 0.47738 0 330 -5.98668 0.36555 0 331 -5.89294 0.21483 1 328 -6.06741 0.48753 1 329 -5.97906 0.35294 1 330 -5.95821 0.31821 1 331 -5.89942 0.22438 No gap Forces in eV/Ang: 0 O -0.00453 0.00056 -0.35610 1 O -0.00253 0.00805 0.49087 2 O -0.44829 0.00126 -0.66328 3 O 0.44938 0.00123 -0.66353 4 O 0.00307 0.01034 0.08571 5 O -0.03013 -0.02820 0.64969 6 O 0.02677 -0.00142 -0.06231 7 O -0.02927 -0.00807 -0.06913 8 O 0.03350 -0.03675 0.11700 9 O 0.07679 -0.05245 -0.14939 10 O 0.03704 -0.01843 0.02746 11 O 0.01150 -0.06037 0.04992 12 O 0.07836 0.07062 0.05595 13 O -0.05972 0.08078 -0.12237 14 O -0.00221 0.01352 -0.30559 15 O -0.00073 0.02188 0.45311 16 O -0.45189 0.00016 -0.66580 17 O 0.45323 -0.00072 -0.66424 18 O 0.01964 0.02884 0.04342 19 O -0.03904 -0.09610 0.23504 20 O -0.02492 0.00455 0.01516 21 O 0.02205 0.00281 0.00184 22 O -0.04729 -0.10300 0.06538 23 O 0.05582 0.05661 0.32076 24 O 0.00062 -0.05057 -0.07619 25 O 0.03338 -0.01564 0.00413 26 O -0.07784 0.05928 0.16402 27 O -0.21431 0.06849 0.15267 28 O -0.00179 -0.01888 -0.35148 29 O -0.00049 -0.01392 0.43791 30 O -0.44337 -0.00079 -0.66587 31 O 0.44494 -0.00147 -0.66614 32 O 0.01547 -0.03614 0.06277 33 O -0.04090 0.04255 0.40435 34 O 0.03999 -0.01125 -0.08026 35 O -0.04117 -0.00499 -0.08553 36 O -0.00493 0.04351 -0.09933 37 O 0.02999 -0.06804 0.22531 38 O 0.00142 -0.00708 0.04276 39 O 0.03404 0.01959 0.07741 40 O 0.00856 0.14940 0.07242 41 O 0.00225 -0.12715 -0.11921 42 O 0.05445 0.07902 -0.08708 43 O 0.00053 -0.00172 1.44401 44 O -0.00103 0.00042 1.43033 45 O -0.00108 0.00287 1.41965 46 Ru -0.00201 0.00068 1.64287 47 Ru -0.00013 0.01108 -2.40237 48 Ru 0.00919 -0.03394 -0.46722 49 Ru 0.02054 -0.03529 -0.20983 50 Ru 0.02234 0.00404 0.08109 51 Ru 0.02051 0.03010 0.06869 52 Ru 0.10940 -0.04073 0.07153 53 Ru 0.01017 -0.00601 0.08404 54 Ru -0.00192 0.00345 1.62062 55 Ru -0.00009 0.00765 -2.35899 56 Ru -0.00309 -0.16617 -0.15193 57 Ru 0.02680 0.01683 -0.30023 58 Ru 0.01996 -0.04789 0.01804 59 Ru 0.02562 -0.00870 0.05817 60 Ru -0.28664 0.07621 0.06776 61 Ru -0.00076 -0.00397 1.63335 62 Ru -0.00038 -0.01971 -2.39688 63 Ru -0.00326 0.14461 -0.13028 64 Ru 0.01880 0.04439 -0.20987 65 Ru 0.01829 -0.01451 -0.10652 66 Ru 0.01452 -0.01447 0.04911 67 O 0.05366 -0.06860 0.13397 68 O 0.09242 -0.11439 -0.13596 69 Ti -0.11234 -0.04196 0.04569 70 Ti -0.07421 0.17365 0.19951 71 Ti -0.00428 0.03300 -0.12787 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200519 -0.010404 20.126365 ( 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 0.013264 0.003519 23.448903 ( 0.0000, 0.0000, 0.0000) 9 O 3.187276 -0.017046 22.833012 ( 0.0000, 0.0000, 0.0000) 10 O 1.238012 1.537334 21.419127 ( 0.0000, 0.0000, 0.0000) 11 O 5.159533 1.545369 21.438407 ( 0.0000, 0.0000, 0.0000) 12 O 0.007751 0.029482 26.041622 ( 0.0000, 0.0000, 0.0000) 13 O 4.481390 1.601199 24.740751 ( 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 3.196625 3.074003 20.143968 ( 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 0.087684 3.166060 23.404697 ( 0.0000, 0.0000, 0.0000) 23 O 3.199162 3.104643 22.605302 ( 0.0000, 0.0000, 0.0000) 24 O 1.261043 4.649127 21.357394 ( 0.0000, 0.0000, 0.0000) 25 O 5.135877 4.647268 21.381264 ( 0.0000, 0.0000, 0.0000) 26 O 0.150035 3.194249 25.708256 ( 0.0000, 0.0000, 0.0000) 27 O 3.479274 4.644931 25.115043 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197017 6.248666 20.148041 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.083808 6.012264 23.365205 ( 0.0000, 0.0000, 0.0000) 37 O 3.199287 6.205954 22.637557 ( 0.0000, 0.0000, 0.0000) 38 O 1.240121 7.766322 21.432105 ( 0.0000, 0.0000, 0.0000) 39 O 5.153269 7.758019 21.447830 ( 0.0000, 0.0000, 0.0000) 40 O 0.134729 6.148947 25.962724 ( 0.0000, 0.0000, 0.0000) 41 O 4.494029 7.675439 24.750794 ( 0.0000, 0.0000, 0.0000) 42 O 1.943974 7.703704 24.769752 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000942 -0.012008 21.476708 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.196469 1.482487 21.377570 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210330 0.003107 24.823481 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.042068 1.556697 24.699828 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004711 3.105187 21.430618 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196843 4.657702 21.311252 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.200320 4.736632 24.737218 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001487 6.196490 21.441988 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194793 7.822995 21.392648 ( 0.0000, 0.0000, 0.0000) 67 O 3.220357 -0.046731 26.531151 ( 0.0000, 0.0000, 0.0000) 68 O 1.986019 1.599440 24.760445 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.216922 6.363267 24.453014 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.249459 2.947036 24.419350 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.022223 7.880573 25.077808 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:58:23 -2.34 +inf -525.223967 3 1 iter: 2 03:59:17 -1.73 -2.24 -563.050906 3 1 iter: 3 04:00:10 -2.02 -1.36 -525.124880 4 1 iter: 4 04:01:03 -2.69 -2.33 -524.747597 3 1 iter: 5 04:01:56 -3.26 -2.88 -524.734650 3 1 iter: 6 04:02:49 -3.62 -2.83 -524.708528 3 1 iter: 7 04:03:42 -3.85 -3.22 -524.700658 3 1 iter: 8 04:04:35 -4.49 -3.32 -524.712605 3 1 iter: 9 04:05:28 -4.48 -2.94 -524.700380 3 1 iter: 10 04:06:21 -4.61 -3.49 -524.696460 3 1 iter: 11 04:07:13 -4.82 -3.70 -524.696065 3 1 iter: 12 04:08:07 -5.03 -3.79 -524.696473 3 1 iter: 13 04:08:59 -5.16 -3.78 -524.697132 3 1 iter: 14 04:09:52 -5.58 -3.80 -524.695989 3 1 iter: 15 04:10:45 -5.69 -3.80 -524.696638 3 1 iter: 16 04:11:38 -6.27 -4.00 -524.696546 2 1 iter: 17 04:12:31 -6.51 -4.11 -524.696258 2 1 iter: 18 04:13:24 -6.47 -4.35 -524.696294 2 1 iter: 19 04:14:17 -6.77 -4.36 -524.696223 3 1 iter: 20 04:15:10 -6.43 -4.37 -524.696177 2 1 iter: 21 04:16:03 -6.57 -4.36 -524.696408 2 1 iter: 22 04:16:56 -6.84 -4.43 -524.696303 2 1 iter: 23 04:17:49 -7.23 -4.88 -524.696234 2 1 iter: 24 04:18:42 -7.46 -4.67 -524.696337 2 1 Converged after 24 iterations. Dipole moment: (-87.102048, -43.854451, -0.190233) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +440.474365 Potential: -596.074831 External: +0.000000 XC: -391.895860 Entropy (-ST): -1.569280 Local: +23.584630 -------------------------- Free energy: -525.480977 Extrapolated: -524.696337 Dipole-layer corrected work functions: 5.683364, 6.260514 eV Fermi level: -5.97194 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.10135 0.52323 0 329 -6.06401 0.47679 0 330 -5.99159 0.36597 0 331 -5.89771 0.21501 1 328 -6.07156 0.48688 1 329 -5.98363 0.35279 1 330 -5.96309 0.31859 1 331 -5.90399 0.22425 No gap Forces in eV/Ang: 0 O -0.00444 0.00050 -0.35480 1 O -0.00249 0.00871 0.49257 2 O -0.44805 0.00139 -0.66538 3 O 0.44917 0.00139 -0.66569 4 O 0.00533 0.01506 0.09061 5 O -0.03042 -0.03217 0.66988 6 O 0.02666 -0.00235 -0.06245 7 O -0.02893 -0.00846 -0.06897 8 O 0.01148 -0.03022 0.12225 9 O 0.08234 -0.05040 -0.14074 10 O 0.04256 -0.01457 0.03601 11 O 0.00389 -0.05125 0.04697 12 O 0.05215 0.02167 -0.00023 13 O -0.06584 0.10120 -0.09851 14 O -0.00211 0.01227 -0.30481 15 O -0.00078 0.02182 0.45318 16 O -0.45139 0.00016 -0.66793 17 O 0.45277 -0.00062 -0.66642 18 O 0.02219 0.02536 0.05287 19 O -0.04145 -0.10265 0.23087 20 O -0.02496 0.00580 0.01538 21 O 0.02203 0.00400 0.00241 22 O -0.06376 -0.08128 0.07038 23 O 0.04326 0.06361 0.35114 24 O 0.00029 -0.06194 -0.05174 25 O 0.03137 -0.01572 0.00980 26 O -0.07906 0.03482 0.13891 27 O -0.16103 0.02517 0.03617 28 O -0.00187 -0.01814 -0.35096 29 O -0.00063 -0.01359 0.43911 30 O -0.44315 -0.00104 -0.66798 31 O 0.44468 -0.00169 -0.66819 32 O 0.01657 -0.05079 0.06243 33 O -0.04390 0.04778 0.39420 34 O 0.04073 -0.01149 -0.08246 35 O -0.04182 -0.00561 -0.08732 36 O -0.02247 0.06795 -0.07516 37 O 0.01921 -0.07673 0.24350 38 O 0.00236 -0.00862 0.03851 39 O 0.02601 0.01355 0.07340 40 O -0.02267 0.15543 0.03844 41 O -0.01564 -0.13083 -0.09202 42 O 0.05215 0.06385 -0.08729 43 O 0.00055 -0.00200 1.44117 44 O -0.00108 0.00043 1.42725 45 O -0.00115 0.00327 1.41669 46 Ru -0.00198 0.00077 1.64256 47 Ru -0.00012 0.01172 -2.40697 48 Ru 0.00897 -0.03869 -0.46130 49 Ru 0.01979 -0.04007 -0.20435 50 Ru 0.02401 0.00474 0.07039 51 Ru 0.02330 0.03239 0.07348 52 Ru 0.08949 -0.04118 0.06531 53 Ru 0.01360 -0.01856 0.07740 54 Ru -0.00190 0.00348 1.61994 55 Ru 0.00012 0.00726 -2.36380 56 Ru -0.00319 -0.16523 -0.15544 57 Ru 0.02712 0.01403 -0.30395 58 Ru 0.02205 -0.04799 0.02472 59 Ru 0.02420 -0.01255 0.04910 60 Ru -0.26113 0.05356 0.07952 61 Ru -0.00081 -0.00399 1.63238 62 Ru -0.00028 -0.02027 -2.40172 63 Ru -0.00292 0.14606 -0.12374 64 Ru 0.01873 0.05400 -0.20623 65 Ru 0.02502 -0.01949 -0.09810 66 Ru 0.01759 -0.01899 0.04223 67 O 0.06274 -0.05762 0.13933 68 O 0.06277 -0.08976 -0.12027 69 Ti -0.09126 -0.03162 0.03053 70 Ti -0.06942 0.15853 0.21033 71 Ti 0.01183 0.04284 -0.15331 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200596 -0.011329 20.127661 ( 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 0.014948 0.002124 23.457379 ( 0.0000, 0.0000, 0.0000) 9 O 3.188860 -0.018332 22.831660 ( 0.0000, 0.0000, 0.0000) 10 O 1.238617 1.536440 21.419695 ( 0.0000, 0.0000, 0.0000) 11 O 5.160361 1.543608 21.440305 ( 0.0000, 0.0000, 0.0000) 12 O 0.010161 0.034270 26.050774 ( 0.0000, 0.0000, 0.0000) 13 O 4.482595 1.602780 24.738859 ( 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 3.197138 3.074264 20.143948 ( 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 0.089290 3.164606 23.405988 ( 0.0000, 0.0000, 0.0000) 23 O 3.201184 3.105715 22.608353 ( 0.0000, 0.0000, 0.0000) 24 O 1.261804 4.647311 21.352464 ( 0.0000, 0.0000, 0.0000) 25 O 5.136153 4.646287 21.379448 ( 0.0000, 0.0000, 0.0000) 26 O 0.152486 3.198535 25.712917 ( 0.0000, 0.0000, 0.0000) 27 O 3.444379 4.646166 25.134557 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197447 6.249306 20.149115 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.085773 6.007267 23.360516 ( 0.0000, 0.0000, 0.0000) 37 O 3.200505 6.203430 22.641230 ( 0.0000, 0.0000, 0.0000) 38 O 1.239733 7.765879 21.434459 ( 0.0000, 0.0000, 0.0000) 39 O 5.154417 7.758173 21.451718 ( 0.0000, 0.0000, 0.0000) 40 O 0.138698 6.152061 25.965731 ( 0.0000, 0.0000, 0.0000) 41 O 4.497564 7.672695 24.747617 ( 0.0000, 0.0000, 0.0000) 42 O 1.944887 7.706600 24.768591 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000332 -0.012705 21.481205 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197081 1.482901 21.378223 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.216137 0.002204 24.824038 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.044596 1.559477 24.704950 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005566 3.104192 21.430267 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197522 4.657556 21.312198 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.196358 4.740555 24.737926 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002192 6.195210 21.439467 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195093 7.822288 21.395618 ( 0.0000, 0.0000, 0.0000) 67 O 3.223838 -0.052782 26.532100 ( 0.0000, 0.0000, 0.0000) 68 O 1.989849 1.596044 24.759365 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.211974 6.362604 24.457709 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.245444 2.950629 24.424463 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.022817 7.887019 25.082448 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:20:44 -2.30 +inf -524.803903 3 1 iter: 2 04:21:38 -2.46 -2.65 -530.672866 3 1 iter: 3 04:22:31 -2.67 -1.72 -524.781798 3 1 iter: 4 04:23:27 -3.50 -2.74 -524.735029 3 1 iter: 5 04:24:22 -4.17 -2.95 -524.723418 3 1 iter: 6 04:25:15 -4.39 -3.35 -524.718220 3 1 iter: 7 04:26:08 -4.89 -3.40 -524.716801 3 1 iter: 8 04:27:01 -4.53 -3.49 -524.713933 3 1 iter: 9 04:27:54 -4.86 -3.62 -524.714770 3 1 iter: 10 04:28:47 -5.01 -3.58 -524.713350 3 1 iter: 11 04:29:40 -5.27 -3.59 -524.714883 2 1 iter: 12 04:30:32 -5.30 -3.62 -524.713811 3 1 iter: 13 04:31:25 -5.79 -3.96 -524.713685 2 1 iter: 14 04:32:18 -6.00 -4.13 -524.713843 2 1 iter: 15 04:33:12 -6.33 -4.05 -524.713532 2 1 iter: 16 04:34:04 -6.80 -4.27 -524.713738 2 1 iter: 17 04:34:57 -6.22 -4.19 -524.713502 2 1 iter: 18 04:35:50 -6.16 -4.36 -524.713563 2 1 iter: 19 04:36:43 -6.66 -4.68 -524.713510 2 1 iter: 20 04:37:36 -7.33 -4.61 -524.713598 2 1 iter: 21 04:38:29 -7.64 -4.78 -524.713521 2 1 Converged after 21 iterations. Dipole moment: (-87.597604, -43.212459, -0.192772) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +439.155079 Potential: -595.008678 External: +0.000000 XC: -391.654875 Entropy (-ST): -1.572178 Local: +23.581041 -------------------------- Free energy: -525.499610 Extrapolated: -524.713521 Dipole-layer corrected work functions: 5.682628, 6.267482 eV Fermi level: -5.97506 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.10487 0.52369 0 329 -6.06751 0.47731 0 330 -5.99472 0.36600 0 331 -5.90091 0.21512 1 328 -6.07504 0.48736 1 329 -5.98714 0.35345 1 330 -5.96659 0.31924 1 331 -5.90719 0.22437 No gap Forces in eV/Ang: 0 O -0.00428 0.00027 -0.35459 1 O -0.00242 0.00917 0.49552 2 O -0.44821 0.00173 -0.66357 3 O 0.44932 0.00178 -0.66395 4 O 0.00891 0.01864 0.09557 5 O -0.03005 -0.03687 0.68996 6 O 0.02574 -0.00322 -0.06159 7 O -0.02754 -0.00857 -0.06741 8 O 0.00464 -0.02985 0.10576 9 O 0.08614 -0.04998 -0.11922 10 O 0.04738 -0.01176 0.04777 11 O -0.00238 -0.03912 0.04569 12 O 0.05540 -0.00058 0.00221 13 O -0.05775 0.12844 -0.06578 14 O -0.00200 0.01064 -0.30480 15 O -0.00088 0.02225 0.45306 16 O -0.45125 0.00024 -0.66612 17 O 0.45264 -0.00042 -0.66472 18 O 0.02578 0.01613 0.06161 19 O -0.04381 -0.11211 0.22864 20 O -0.02574 0.00717 0.01562 21 O 0.02303 0.00530 0.00321 22 O -0.07933 -0.05752 0.08587 23 O 0.03386 0.07400 0.37403 24 O 0.00732 -0.05797 -0.02068 25 O 0.02786 -0.01955 0.01384 26 O -0.09276 0.03997 0.09001 27 O -0.13066 0.03626 0.02925 28 O -0.00193 -0.01751 -0.35119 29 O -0.00084 -0.01348 0.43988 30 O -0.44333 -0.00161 -0.66612 31 O 0.44477 -0.00224 -0.66631 32 O 0.01715 -0.05837 0.06209 33 O -0.04679 0.05306 0.38177 34 O 0.04046 -0.01200 -0.08307 35 O -0.04136 -0.00663 -0.08728 36 O -0.03623 0.04962 -0.04162 37 O 0.00756 -0.08513 0.25644 38 O 0.00458 -0.01235 0.03667 39 O 0.01852 0.00648 0.06529 40 O -0.04827 0.13688 0.00054 41 O -0.04264 -0.13757 -0.04772 42 O 0.05731 0.04692 -0.08977 43 O 0.00055 -0.00238 1.44317 44 O -0.00113 0.00115 1.42920 45 O -0.00125 0.00313 1.41869 46 Ru -0.00189 0.00074 1.64498 47 Ru -0.00003 0.01218 -2.40171 48 Ru 0.00863 -0.04328 -0.44230 49 Ru 0.01825 -0.04440 -0.19619 50 Ru 0.02259 0.00554 0.05469 51 Ru 0.02685 0.03060 0.07963 52 Ru 0.05837 -0.03084 0.05971 53 Ru -0.00025 -0.03454 0.06207 54 Ru -0.00185 0.00397 1.62200 55 Ru 0.00042 0.00712 -2.35948 56 Ru -0.00304 -0.16276 -0.15170 57 Ru 0.02683 0.01053 -0.30778 58 Ru 0.01778 -0.04596 0.03549 59 Ru 0.02441 -0.01801 0.04384 60 Ru -0.24995 0.03184 0.08329 61 Ru -0.00084 -0.00428 1.63403 62 Ru -0.00010 -0.02084 -2.39685 63 Ru -0.00221 0.14497 -0.10875 64 Ru 0.01817 0.06439 -0.20096 65 Ru 0.02573 -0.02198 -0.07774 66 Ru 0.02124 -0.02266 0.02900 67 O 0.06159 -0.03142 0.12027 68 O 0.04473 -0.06359 -0.09029 69 Ti -0.04049 0.00535 -0.00757 70 Ti -0.04429 0.09329 0.19079 71 Ti 0.01929 0.05480 -0.15675 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O Oi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200749 -0.012213 20.129349 ( 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 0.016595 0.000581 23.466233 ( 0.0000, 0.0000, 0.0000) 9 O 3.190817 -0.019819 22.830089 ( 0.0000, 0.0000, 0.0000) 10 O 1.239451 1.535523 21.420588 ( 0.0000, 0.0000, 0.0000) 11 O 5.161121 1.541842 21.442359 ( 0.0000, 0.0000, 0.0000) 12 O 0.012828 0.038896 26.060003 ( 0.0000, 0.0000, 0.0000) 13 O 4.483820 1.604820 24.736990 ( 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 3.197796 3.074498 20.144225 ( 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 0.090400 3.163113 23.407721 ( 0.0000, 0.0000, 0.0000) 23 O 3.203243 3.107159 22.612683 ( 0.0000, 0.0000, 0.0000) 24 O 1.262676 4.645317 21.347803 ( 0.0000, 0.0000, 0.0000) 25 O 5.136510 4.645155 21.377701 ( 0.0000, 0.0000, 0.0000) 26 O 0.154380 3.203066 25.717469 ( 0.0000, 0.0000, 0.0000) 27 O 3.409563 4.647910 25.154172 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.197951 6.249673 20.150387 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.087404 6.002276 23.355969 ( 0.0000, 0.0000, 0.0000) 37 O 3.201629 6.200501 22.645527 ( 0.0000, 0.0000, 0.0000) 38 O 1.239358 7.765347 21.436957 ( 0.0000, 0.0000, 0.0000) 39 O 5.155573 7.758271 21.455772 ( 0.0000, 0.0000, 0.0000) 40 O 0.142183 6.155443 25.968481 ( 0.0000, 0.0000, 0.0000) 41 O 4.500679 7.669560 24.744785 ( 0.0000, 0.0000, 0.0000) 42 O 1.946100 7.709574 24.767002 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000346 -0.013417 21.485773 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197853 1.483516 21.379365 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.221891 0.001316 24.824846 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.047000 1.562128 24.710316 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.006443 3.103060 21.430153 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198295 4.657230 21.313518 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.191409 4.744495 24.738943 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003015 6.193803 21.436925 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195526 7.821384 21.398764 ( 0.0000, 0.0000, 0.0000) 67 O 3.227550 -0.058628 26.533175 ( 0.0000, 0.0000, 0.0000) 68 O 1.993651 1.592445 24.758198 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.207368 6.362110 24.462348 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.241309 2.954080 24.430578 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.023550 7.893741 25.086336 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:40:32 -2.27 +inf -525.115827 3 1 iter: 2 04:41:25 -1.85 -2.31 -553.730851 3 1 iter: 3 04:42:18 -2.10 -1.41 -524.910179 4 1 iter: 4 04:43:12 -2.88 -2.52 -524.766294 3 1 iter: 5 04:44:05 -3.34 -2.88 -524.746936 3 1 iter: 6 04:44:57 -3.73 -2.94 -524.734039 3 1 iter: 7 04:45:51 -4.12 -3.34 -524.728840 3 1 iter: 8 04:46:43 -4.51 -3.46 -524.729427 3 1 iter: 9 04:47:36 -4.48 -3.35 -524.728193 3 1 iter: 10 04:48:29 -4.78 -3.48 -524.726614 3 1 iter: 11 04:49:22 -5.10 -3.43 -524.726628 3 1 iter: 12 04:50:15 -5.31 -3.73 -524.727170 3 1 iter: 13 04:51:08 -5.35 -3.67 -524.726030 3 1 iter: 14 04:52:01 -5.50 -4.04 -524.726417 2 1 iter: 15 04:52:54 -5.95 -4.02 -524.726529 2 1 iter: 16 04:53:47 -6.29 -3.97 -524.725975 2 1 iter: 17 04:54:40 -6.52 -3.94 -524.726147 2 1 iter: 18 04:55:33 -6.19 -4.26 -524.726166 3 1 iter: 19 04:56:26 -6.43 -4.25 -524.725975 2 1 iter: 20 04:57:19 -6.45 -4.24 -524.726048 2 1 iter: 21 04:58:12 -6.69 -4.26 -524.726081 2 1 iter: 22 04:59:05 -6.88 -4.38 -524.726087 2 1 iter: 23 04:59:58 -6.98 -4.61 -524.726150 2 1 iter: 24 05:00:51 -7.80 -4.87 -524.726080 2 1 Converged after 24 iterations. Dipole moment: (-88.048895, -42.541172, -0.194884) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +437.814518 Potential: -593.924843 External: +0.000000 XC: -391.407912 Entropy (-ST): -1.575395 Local: +23.579854 -------------------------- Free energy: -525.513778 Extrapolated: -524.726080 Dipole-layer corrected work functions: 5.682593, 6.273855 eV Fermi level: -5.97822 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.10875 0.52448 0 329 -6.07081 0.47749 0 330 -5.99786 0.36595 0 331 -5.90417 0.21525 1 328 -6.07833 0.48751 1 329 -5.99060 0.35393 1 330 -5.97019 0.31994 1 331 -5.91033 0.22432 No gap Forces in eV/Ang: 0 O -0.00409 0.00021 -0.35495 1 O -0.00235 0.00982 0.49886 2 O -0.44814 0.00173 -0.66378 3 O 0.44921 0.00182 -0.66425 4 O 0.01233 0.02040 0.09914 5 O -0.02943 -0.04142 0.71216 6 O 0.02476 -0.00424 -0.06067 7 O -0.02597 -0.00881 -0.06549 8 O 0.00872 -0.01999 0.03372 9 O 0.09037 -0.04681 -0.09300 10 O 0.04995 -0.00940 0.05800 11 O -0.00934 -0.02360 0.04374 12 O 0.04120 -0.04192 -0.03015 13 O -0.04516 0.14800 -0.02822 14 O -0.00188 0.00845 -0.30480 15 O -0.00105 0.02164 0.45334 16 O -0.45088 0.00013 -0.66647 17 O 0.45227 -0.00042 -0.66519 18 O 0.02814 0.00608 0.06839 19 O -0.04562 -0.12227 0.22776 20 O -0.02614 0.00833 0.01573 21 O 0.02370 0.00641 0.00418 22 O -0.09172 -0.03829 0.09749 23 O 0.01842 0.07518 0.37378 24 O 0.01528 -0.03504 0.01388 25 O 0.02457 -0.02359 0.01952 26 O -0.12276 0.05054 0.04145 27 O -0.08758 0.02117 0.02550 28 O -0.00195 -0.01653 -0.35100 29 O -0.00107 -0.01260 0.44083 30 O -0.44329 -0.00167 -0.66632 31 O 0.44462 -0.00225 -0.66649 32 O 0.01674 -0.06362 0.05847 33 O -0.04914 0.05861 0.36836 34 O 0.03997 -0.01231 -0.08326 35 O -0.04064 -0.00745 -0.08652 36 O -0.05805 0.02100 -0.01485 37 O -0.00300 -0.08060 0.24851 38 O 0.00902 -0.01557 0.03353 39 O 0.00794 0.00413 0.04558 40 O -0.05676 0.12157 -0.03298 41 O -0.06045 -0.12545 -0.00129 42 O 0.05556 0.02518 -0.08580 43 O 0.00052 -0.00229 1.44228 44 O -0.00116 0.00057 1.42874 45 O -0.00134 0.00381 1.41843 46 Ru -0.00179 0.00107 1.64407 47 Ru 0.00014 0.01181 -2.40117 48 Ru 0.00820 -0.04726 -0.41981 49 Ru 0.01654 -0.04861 -0.18842 50 Ru 0.02138 0.00627 0.03824 51 Ru 0.02983 0.02982 0.08430 52 Ru 0.03415 -0.02411 0.04978 53 Ru -0.01081 -0.04159 0.04941 54 Ru -0.00177 0.00331 1.62058 55 Ru 0.00074 0.00674 -2.35803 56 Ru -0.00265 -0.16076 -0.14574 57 Ru 0.02629 0.00674 -0.31159 58 Ru 0.01439 -0.04313 0.04561 59 Ru 0.02511 -0.02273 0.03926 60 Ru -0.24529 0.01158 0.08306 61 Ru -0.00087 -0.00378 1.63213 62 Ru 0.00014 -0.02031 -2.39596 63 Ru -0.00143 0.14363 -0.09238 64 Ru 0.01749 0.07538 -0.19626 65 Ru 0.02492 -0.02565 -0.05763 66 Ru 0.02365 -0.02883 0.01779 67 O 0.06418 -0.01182 0.09673 68 O 0.02089 -0.02573 -0.05727 69 Ti 0.00948 0.02540 -0.03030 70 Ti -0.01815 0.05112 0.17841 71 Ti 0.02260 0.07316 -0.14145 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201024 -0.013049 20.131770 ( 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 0.018433 -0.001065 23.474787 ( 0.0000, 0.0000, 0.0000) 9 O 3.193497 -0.021651 22.828004 ( 0.0000, 0.0000, 0.0000) 10 O 1.240667 1.534534 21.422006 ( 0.0000, 0.0000, 0.0000) 11 O 5.161775 1.540040 21.444722 ( 0.0000, 0.0000, 0.0000) 12 O 0.015640 0.042952 26.068643 ( 0.0000, 0.0000, 0.0000) 13 O 4.485034 1.607554 24.735031 ( 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 3.198694 3.074731 20.145007 ( 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 0.090697 3.161284 23.410168 ( 0.0000, 0.0000, 0.0000) 23 O 3.205328 3.109097 22.619153 ( 0.0000, 0.0000, 0.0000) 24 O 1.263734 4.643320 21.343518 ( 0.0000, 0.0000, 0.0000) 25 O 5.137052 4.643756 21.376105 ( 0.0000, 0.0000, 0.0000) 26 O 0.154944 3.208153 25.722147 ( 0.0000, 0.0000, 0.0000) 27 O 3.374920 4.650022 25.174058 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.198579 6.249585 20.152009 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.088315 5.997247 23.351347 ( 0.0000, 0.0000, 0.0000) 37 O 3.202673 6.197081 22.650771 ( 0.0000, 0.0000, 0.0000) 38 O 1.239047 7.764676 21.439720 ( 0.0000, 0.0000, 0.0000) 39 O 5.156733 7.758410 21.459979 ( 0.0000, 0.0000, 0.0000) 40 O 0.145223 6.159594 25.971035 ( 0.0000, 0.0000, 0.0000) 41 O 4.503307 7.665983 24.742331 ( 0.0000, 0.0000, 0.0000) 42 O 1.947738 7.712698 24.764712 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001176 -0.014144 21.490571 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198898 1.484527 21.381371 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.227890 0.000302 24.826110 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.049300 1.564744 24.716267 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.007409 3.101648 21.430427 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199267 4.656617 21.315546 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.184316 4.748605 24.740499 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004026 6.192146 21.434156 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.196167 7.820090 21.402324 ( 0.0000, 0.0000, 0.0000) 67 O 3.231800 -0.064397 26.534604 ( 0.0000, 0.0000, 0.0000) 68 O 1.997432 1.588569 24.756701 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.203074 6.361442 24.467282 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.236857 2.958104 24.438766 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.024423 7.901057 25.089131 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:02:54 -2.21 +inf -525.321134 3 1 iter: 2 05:03:47 -1.66 -2.22 -567.564754 4 1 iter: 3 05:04:40 -1.95 -1.34 -525.291072 4 1 iter: 4 05:05:33 -2.59 -2.28 -524.793324 3 1 iter: 5 05:06:26 -3.20 -2.88 -524.782034 3 1 iter: 6 05:07:19 -3.54 -2.80 -524.750797 3 1 iter: 7 05:08:12 -3.74 -3.17 -524.742007 3 1 iter: 8 05:09:05 -4.45 -3.20 -524.745980 3 1 iter: 9 05:09:57 -4.52 -3.03 -524.740049 3 1 iter: 10 05:10:51 -4.59 -3.46 -524.735935 3 1 iter: 11 05:11:43 -4.82 -3.62 -524.735717 3 1 iter: 12 05:12:36 -4.99 -3.76 -524.736285 3 1 iter: 13 05:13:29 -5.13 -3.76 -524.736415 3 1 iter: 14 05:14:22 -5.56 -3.87 -524.735605 3 1 iter: 15 05:15:15 -5.65 -3.87 -524.736823 2 1 iter: 16 05:16:08 -6.29 -3.77 -524.736441 2 1 iter: 17 05:17:01 -6.43 -3.95 -524.736035 2 1 iter: 18 05:17:54 -6.38 -4.24 -524.736012 2 1 iter: 19 05:18:47 -6.29 -4.41 -524.736017 2 1 iter: 20 05:19:40 -6.33 -4.42 -524.736000 2 1 iter: 21 05:20:33 -6.79 -4.40 -524.736028 2 1 iter: 22 05:21:26 -7.07 -4.74 -524.736135 2 1 iter: 23 05:22:19 -7.46 -4.69 -524.735969 2 1 Converged after 23 iterations. Dipole moment: (-88.423594, -41.787198, -0.196344) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +436.441381 Potential: -592.826425 External: +0.000000 XC: -391.154853 Entropy (-ST): -1.579181 Local: +23.593518 -------------------------- Free energy: -525.525560 Extrapolated: -524.735969 Dipole-layer corrected work functions: 5.682503, 6.278194 eV Fermi level: -5.98035 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11166 0.52536 0 329 -6.07319 0.47784 0 330 -5.99974 0.36556 0 331 -5.90634 0.21533 1 328 -6.08074 0.48789 1 329 -5.99312 0.35459 1 330 -5.97274 0.32066 1 331 -5.91241 0.22427 No gap Forces in eV/Ang: 0 O -0.00383 -0.00003 -0.35417 1 O -0.00230 0.01017 0.50395 2 O -0.44785 0.00192 -0.66435 3 O 0.44884 0.00207 -0.66492 4 O 0.01499 0.02012 0.09792 5 O -0.02839 -0.04593 0.73392 6 O 0.02355 -0.00532 -0.05923 7 O -0.02398 -0.00898 -0.06258 8 O -0.00609 -0.00704 -0.04591 9 O 0.09714 -0.04468 -0.06456 10 O 0.05070 -0.00744 0.06587 11 O -0.01594 -0.00764 0.04482 12 O 0.02185 -0.06726 -0.03596 13 O -0.02511 0.15852 0.01518 14 O -0.00174 0.00646 -0.30407 15 O -0.00130 0.02144 0.45438 16 O -0.45023 0.00009 -0.66711 17 O 0.45161 -0.00031 -0.66601 18 O 0.02893 -0.00456 0.07290 19 O -0.04664 -0.13305 0.23188 20 O -0.02671 0.00923 0.01617 21 O 0.02474 0.00721 0.00587 22 O -0.09666 -0.02382 0.10465 23 O 0.00089 0.07495 0.35951 24 O 0.02394 -0.01304 0.04125 25 O 0.02196 -0.02986 0.02176 26 O -0.13148 0.06552 0.00984 27 O 0.00753 0.00699 -0.05554 28 O -0.00198 -0.01584 -0.35040 29 O -0.00129 -0.01187 0.44200 30 O -0.44300 -0.00202 -0.66685 31 O 0.44419 -0.00257 -0.66704 32 O 0.01583 -0.06638 0.05241 33 O -0.05090 0.06358 0.35537 34 O 0.03884 -0.01257 -0.08239 35 O -0.03913 -0.00826 -0.08435 36 O -0.06981 -0.00954 0.00713 37 O -0.01826 -0.07879 0.23633 38 O 0.01891 -0.01954 0.02821 39 O 0.00406 0.00530 0.02983 40 O -0.05166 0.10882 -0.06497 41 O -0.04948 -0.10995 0.03150 42 O 0.04606 0.00148 -0.07787 43 O 0.00045 -0.00234 1.44214 44 O -0.00119 0.00074 1.42912 45 O -0.00144 0.00396 1.41885 46 Ru -0.00166 0.00120 1.64379 47 Ru 0.00039 0.01162 -2.39897 48 Ru 0.00777 -0.05068 -0.38712 49 Ru 0.01438 -0.05273 -0.17838 50 Ru 0.01884 0.00768 0.01346 51 Ru 0.03115 0.02534 0.08728 52 Ru 0.00218 -0.01029 0.02874 53 Ru -0.02015 -0.04231 0.01530 54 Ru -0.00168 0.00323 1.61987 55 Ru 0.00111 0.00658 -2.35598 56 Ru -0.00181 -0.15784 -0.13337 57 Ru 0.02523 0.00213 -0.31329 58 Ru 0.01307 -0.03518 0.05513 59 Ru 0.02413 -0.02599 0.03490 60 Ru -0.21689 -0.00371 0.07457 61 Ru -0.00088 -0.00368 1.63083 62 Ru 0.00047 -0.02015 -2.39366 63 Ru -0.00052 0.14043 -0.07073 64 Ru 0.01632 0.08719 -0.19017 65 Ru 0.02278 -0.02674 -0.03264 66 Ru 0.02423 -0.03238 0.00362 67 O 0.07672 -0.01128 0.08423 68 O -0.00520 0.01386 -0.01757 69 Ti 0.04348 0.04533 -0.03835 70 Ti 0.00578 0.01092 0.15731 71 Ti 0.02678 0.07898 -0.12151 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201586 -0.013645 20.136199 ( 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 0.020026 -0.002922 23.482216 ( 0.0000, 0.0000, 0.0000) 9 O 3.198292 -0.024515 22.823932 ( 0.0000, 0.0000, 0.0000) 10 O 1.242945 1.533390 21.424769 ( 0.0000, 0.0000, 0.0000) 11 O 5.162087 1.538076 21.447926 ( 0.0000, 0.0000, 0.0000) 12 O 0.018702 0.045558 26.075143 ( 0.0000, 0.0000, 0.0000) 13 O 4.485905 1.611804 24.732476 ( 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 3.200198 3.075111 20.147258 ( 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 0.088543 3.158049 23.414427 ( 0.0000, 0.0000, 0.0000) 23 O 3.207425 3.112448 22.631845 ( 0.0000, 0.0000, 0.0000) 24 O 1.265138 4.641122 21.340332 ( 0.0000, 0.0000, 0.0000) 25 O 5.138238 4.641672 21.375084 ( 0.0000, 0.0000, 0.0000) 26 O 0.151951 3.214241 25.727947 ( 0.0000, 0.0000, 0.0000) 27 O 3.347032 4.653414 25.189690 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.199536 6.248066 20.154627 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.087261 5.993430 23.346555 ( 0.0000, 0.0000, 0.0000) 37 O 3.203352 6.192291 22.658626 ( 0.0000, 0.0000, 0.0000) 38 O 1.239090 7.763673 21.442959 ( 0.0000, 0.0000, 0.0000) 39 O 5.158123 7.758822 21.464568 ( 0.0000, 0.0000, 0.0000) 40 O 0.146733 6.166220 25.973119 ( 0.0000, 0.0000, 0.0000) 41 O 4.504975 7.661159 24.740252 ( 0.0000, 0.0000, 0.0000) 42 O 1.950388 7.716266 24.760369 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002398 -0.014806 21.495471 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200630 1.486683 21.385963 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.233989 -0.000906 24.828720 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.051088 1.567154 24.722874 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.008653 3.099560 21.431851 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200736 4.655247 21.319818 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.171221 4.753136 24.743479 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005514 6.190042 21.430793 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197340 7.817806 21.406908 ( 0.0000, 0.0000, 0.0000) 67 O 3.237489 -0.069938 26.537788 ( 0.0000, 0.0000, 0.0000) 68 O 2.000892 1.583641 24.753810 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.199202 6.359942 24.473235 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.231616 2.964323 24.452834 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.025602 7.908583 25.087503 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:24:21 -2.09 +inf -525.664806 3 1 iter: 2 05:25:14 -1.44 -2.12 -589.028264 3 1 iter: 3 05:26:07 -1.75 -1.28 -525.887125 36 1 iter: 4 05:27:00 -2.30 -2.12 -524.834286 3 1 iter: 5 05:27:53 -3.01 -2.85 -524.831055 3 1 iter: 6 05:28:46 -3.25 -2.69 -524.770412 3 1 iter: 7 05:29:39 -3.40 -3.10 -524.764974 3 1 iter: 8 05:30:32 -4.12 -2.97 -524.752664 3 1 iter: 9 05:31:25 -4.38 -3.18 -524.752103 3 1 iter: 10 05:32:18 -4.54 -3.41 -524.748440 3 1 iter: 11 05:33:11 -4.81 -3.36 -524.748093 2 1 iter: 12 05:34:04 -5.06 -3.54 -524.748496 3 1 iter: 13 05:34:56 -5.19 -3.64 -524.748348 3 1 iter: 14 05:35:49 -5.16 -3.74 -524.747683 3 1 iter: 15 05:36:42 -5.54 -3.96 -524.748783 2 1 iter: 16 05:37:35 -6.12 -3.81 -524.748517 2 1 iter: 17 05:38:28 -6.29 -3.91 -524.748318 2 1 iter: 18 05:39:21 -6.35 -4.02 -524.748410 2 1 iter: 19 05:40:14 -6.34 -4.10 -524.748364 2 1 iter: 20 05:41:07 -6.71 -4.31 -524.748014 2 1 iter: 21 05:41:59 -6.99 -4.19 -524.748389 2 1 iter: 22 05:42:52 -6.69 -4.26 -524.748463 2 1 iter: 23 05:43:45 -6.66 -4.49 -524.748319 2 1 iter: 24 05:44:38 -6.86 -4.60 -524.748388 2 1 iter: 25 05:45:31 -7.33 -4.84 -524.748390 2 1 iter: 26 05:46:24 -7.67 -4.94 -524.748314 1 1 Converged after 26 iterations. Dipole moment: (-88.533274, -40.864164, -0.195243) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +435.020628 Potential: -591.703464 External: +0.000000 XC: -390.894652 Entropy (-ST): -1.584199 Local: +23.621273 -------------------------- Free energy: -525.540413 Extrapolated: -524.748314 Dipole-layer corrected work functions: 5.682918, 6.275269 eV Fermi level: -5.97909 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11216 0.52730 0 329 -6.07159 0.47737 0 330 -5.99774 0.36432 0 331 -5.90486 0.21499 1 328 -6.07926 0.48759 1 329 -5.99200 0.35481 1 330 -5.97183 0.32123 1 331 -5.91077 0.22369 No gap Forces in eV/Ang: 0 O -0.00335 -0.00026 -0.35501 1 O -0.00227 0.01000 0.51216 2 O -0.44831 0.00213 -0.66439 3 O 0.44909 0.00236 -0.66509 4 O 0.01486 0.01726 0.07453 5 O -0.02584 -0.04947 0.75692 6 O 0.02113 -0.00628 -0.05862 7 O -0.02037 -0.00877 -0.05917 8 O -0.01756 0.00843 -0.09103 9 O 0.10838 -0.03545 -0.02543 10 O 0.03895 -0.00460 0.06096 11 O -0.01516 0.00799 0.05368 12 O 0.00819 -0.07821 -0.03036 13 O 0.00294 0.14570 0.08376 14 O -0.00155 0.00423 -0.30448 15 O -0.00183 0.02091 0.45677 16 O -0.45021 0.00006 -0.66720 17 O 0.45153 -0.00017 -0.66638 18 O 0.02306 -0.02121 0.06697 19 O -0.04515 -0.14584 0.24544 20 O -0.02757 0.00946 0.01469 21 O 0.02648 0.00723 0.00668 22 O -0.10826 0.01382 0.09015 23 O -0.00922 0.07295 0.29520 24 O 0.02800 -0.00312 0.07014 25 O 0.01748 -0.03399 0.02985 26 O -0.13151 0.06364 -0.02779 27 O 0.04416 -0.02793 -0.00460 28 O -0.00192 -0.01550 -0.35109 29 O -0.00156 -0.01061 0.44298 30 O -0.44341 -0.00245 -0.66682 31 O 0.44433 -0.00294 -0.66708 32 O 0.01237 -0.06020 0.03630 33 O -0.05103 0.06736 0.33788 34 O 0.03564 -0.01290 -0.08072 35 O -0.03526 -0.00926 -0.08030 36 O -0.09437 -0.03298 0.06277 37 O -0.02438 -0.07277 0.18206 38 O 0.03429 -0.02497 0.01654 39 O 0.00901 -0.00436 0.01538 40 O -0.06648 0.09578 -0.10393 41 O -0.01287 -0.08379 0.07317 42 O 0.00758 -0.00423 -0.05494 43 O 0.00027 -0.00215 1.43866 44 O -0.00119 0.00094 1.42717 45 O -0.00154 0.00393 1.41685 46 Ru -0.00143 0.00130 1.64472 47 Ru 0.00094 0.01074 -2.39961 48 Ru 0.00718 -0.05167 -0.33322 49 Ru 0.01112 -0.05574 -0.16949 50 Ru 0.01461 0.00821 -0.02360 51 Ru 0.03076 0.01814 0.08214 52 Ru -0.02630 0.00963 -0.00271 53 Ru -0.02937 -0.03006 -0.03486 54 Ru -0.00151 0.00308 1.62041 55 Ru 0.00157 0.00687 -2.35652 56 Ru 0.00008 -0.15305 -0.10834 57 Ru 0.02301 -0.00390 -0.31595 58 Ru 0.01140 -0.02092 0.06085 59 Ru 0.02413 -0.02762 0.03115 60 Ru -0.17100 -0.00341 0.04099 61 Ru -0.00086 -0.00348 1.63061 62 Ru 0.00109 -0.01954 -2.39366 63 Ru 0.00064 0.13223 -0.03999 64 Ru 0.01415 0.10045 -0.18741 65 Ru 0.01503 -0.02347 -0.00049 66 Ru 0.02490 -0.04028 -0.01236 67 O 0.07691 -0.00249 0.05184 68 O -0.06075 0.05886 0.04068 69 Ti 0.07799 0.11564 -0.06041 70 Ti 0.04270 -0.08788 0.05114 71 Ti 0.02776 0.08231 -0.07659 System changes: positions Initializing position-dependent things. Density initialized from wave functions OTi O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202477 -0.014075 20.142371 ( 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 0.021248 -0.004742 23.488168 ( 0.0000, 0.0000, 0.0000) 9 O 3.205878 -0.028340 22.818613 ( 0.0000, 0.0000, 0.0000) 10 O 1.246126 1.532083 21.428944 ( 0.0000, 0.0000, 0.0000) 11 O 5.162136 1.536184 21.452478 ( 0.0000, 0.0000, 0.0000) 12 O 0.021968 0.046671 26.080261 ( 0.0000, 0.0000, 0.0000) 13 O 4.487107 1.617766 24.731055 ( 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 3.202261 3.075197 20.151019 ( 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 0.083384 3.154360 23.420437 ( 0.0000, 0.0000, 0.0000) 23 O 3.209509 3.117441 22.650490 ( 0.0000, 0.0000, 0.0000) 24 O 1.267072 4.638666 21.338774 ( 0.0000, 0.0000, 0.0000) 25 O 5.140032 4.638673 21.374841 ( 0.0000, 0.0000, 0.0000) 26 O 0.145195 3.221676 25.734202 ( 0.0000, 0.0000, 0.0000) 27 O 3.323591 4.657152 25.204389 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.200807 6.245134 20.158055 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.083520 5.989951 23.342867 ( 0.0000, 0.0000, 0.0000) 37 O 3.203616 6.185855 22.668894 ( 0.0000, 0.0000, 0.0000) 38 O 1.239882 7.762105 21.446638 ( 0.0000, 0.0000, 0.0000) 39 O 5.159973 7.759198 21.469587 ( 0.0000, 0.0000, 0.0000) 40 O 0.146279 6.175482 25.973771 ( 0.0000, 0.0000, 0.0000) 41 O 4.506595 7.655182 24.739550 ( 0.0000, 0.0000, 0.0000) 42 O 1.953281 7.720362 24.754247 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004007 -0.015387 21.499936 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203171 1.489842 21.393212 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.240018 -0.001968 24.831896 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.052248 1.569557 24.729388 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.010231 3.096958 21.434623 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202816 4.652992 21.326268 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.152680 4.758436 24.747313 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.007401 6.187390 21.427247 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199163 7.814247 21.412192 ( 0.0000, 0.0000, 0.0000) 67 O 3.244962 -0.075301 26.542320 ( 0.0000, 0.0000, 0.0000) 68 O 2.002908 1.578664 24.750903 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.196329 6.359802 24.479566 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.226107 2.970207 24.470494 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.027256 7.917139 25.082482 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:48:26 -1.98 +inf -524.963722 3 1 iter: 2 05:49:20 -2.02 -2.44 -541.358642 3 1 iter: 3 05:50:13 -2.27 -1.52 -524.837794 4 1 iter: 4 05:51:05 -3.19 -2.73 -524.784304 3 1 iter: 5 05:51:58 -3.52 -2.95 -524.765382 3 1 iter: 6 05:52:51 -3.89 -3.24 -524.764334 3 1 iter: 7 05:53:44 -4.47 -3.21 -524.761316 3 1 iter: 8 05:54:37 -4.67 -3.30 -524.761021 3 1 iter: 9 05:55:30 -4.72 -3.29 -524.762047 3 1 iter: 10 05:56:23 -4.89 -3.31 -524.758891 3 1 iter: 11 05:57:16 -5.19 -3.41 -524.758394 3 1 iter: 12 05:58:09 -5.22 -3.74 -524.759191 2 1 iter: 13 05:59:02 -5.39 -3.70 -524.757842 3 1 iter: 14 05:59:55 -5.80 -3.79 -524.758364 3 1 iter: 15 06:00:48 -6.06 -4.00 -524.758515 2 1 iter: 16 06:01:41 -6.21 -3.96 -524.758261 3 1 iter: 17 06:02:34 -6.23 -3.75 -524.758335 3 1 iter: 18 06:03:27 -6.44 -4.17 -524.758504 2 1 iter: 19 06:04:19 -6.60 -4.14 -524.758150 2 1 iter: 20 06:05:12 -6.68 -4.17 -524.758393 2 1 iter: 21 06:06:05 -6.70 -4.35 -524.758360 2 1 iter: 22 06:06:58 -6.58 -4.46 -524.758235 2 1 iter: 23 06:07:51 -7.03 -4.30 -524.758286 2 1 iter: 24 06:08:44 -7.11 -4.63 -524.758341 2 1 iter: 25 06:09:37 -7.16 -4.62 -524.758160 2 1 iter: 26 06:10:30 -7.53 -4.52 -524.758253 2 1 Converged after 26 iterations. Dipole moment: (-88.289566, -39.806636, -0.194822) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +433.616060 Potential: -590.588290 External: +0.000000 XC: -390.645632 Entropy (-ST): -1.590818 Local: +23.655018 -------------------------- Free energy: -525.553661 Extrapolated: -524.758253 Dipole-layer corrected work functions: 5.682944, 6.274016 eV Fermi level: -5.97848 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11284 0.52872 0 329 -6.07085 0.47720 0 330 -5.99596 0.36239 0 331 -5.90411 0.21479 1 328 -6.07870 0.48767 1 329 -5.99182 0.35553 1 330 -5.97139 0.32152 1 331 -5.90970 0.22301 No gap Forces in eV/Ang: 0 O -0.00276 -0.00065 -0.35612 1 O -0.00236 0.00940 0.52235 2 O -0.44897 0.00228 -0.66333 3 O 0.44941 0.00257 -0.66419 4 O 0.01019 0.01680 0.05004 5 O -0.02259 -0.05172 0.78059 6 O 0.01788 -0.00734 -0.05849 7 O -0.01545 -0.00846 -0.05528 8 O -0.00816 0.02787 -0.08813 9 O 0.08996 -0.00424 0.02561 10 O 0.01716 0.00139 0.05080 11 O -0.00173 0.01200 0.05656 12 O -0.00181 -0.06648 -0.02766 13 O 0.02453 0.07533 0.16301 14 O -0.00142 0.00189 -0.30482 15 O -0.00258 0.01988 0.45996 16 O -0.45045 -0.00005 -0.66620 17 O 0.45164 -0.00008 -0.66582 18 O 0.00944 -0.03497 0.04891 19 O -0.04071 -0.15942 0.27061 20 O -0.02889 0.00854 0.01299 21 O 0.02910 0.00606 0.00806 22 O -0.09897 0.07147 0.04823 23 O -0.04107 0.04451 0.22141 24 O 0.03023 -0.00589 0.09419 25 O 0.01508 -0.03095 0.04008 26 O -0.13356 0.00732 -0.03044 27 O 0.09474 -0.01497 0.01333 28 O -0.00180 -0.01547 -0.35186 29 O -0.00186 -0.00882 0.44337 30 O -0.44400 -0.00277 -0.66562 31 O 0.44450 -0.00318 -0.66606 32 O 0.00601 -0.05173 0.01474 33 O -0.04864 0.06851 0.31895 34 O 0.03075 -0.01306 -0.07785 35 O -0.02928 -0.01019 -0.07412 36 O -0.11139 -0.04430 0.10381 37 O -0.01933 -0.04692 0.07359 38 O 0.04810 -0.03209 0.01477 39 O 0.01967 -0.02891 -0.00041 40 O -0.07968 0.07908 -0.14515 41 O 0.02934 -0.02852 0.10283 42 O -0.04264 0.00867 -0.00398 43 O -0.00006 -0.00151 1.43390 44 O -0.00116 0.00108 1.42475 45 O -0.00164 0.00376 1.41419 46 Ru -0.00111 0.00146 1.64636 47 Ru 0.00186 0.00895 -2.39831 48 Ru 0.00659 -0.04977 -0.26003 49 Ru 0.00687 -0.05654 -0.16008 50 Ru 0.01213 0.00541 -0.06062 51 Ru 0.02502 0.00189 0.06229 52 Ru -0.05179 0.03883 -0.00045 53 Ru -0.03585 -0.00498 -0.08035 54 Ru -0.00123 0.00265 1.62167 55 Ru 0.00208 0.00748 -2.35508 56 Ru 0.00295 -0.14742 -0.06825 57 Ru 0.01930 -0.01171 -0.31603 58 Ru 0.01053 -0.00260 0.06126 59 Ru 0.02011 -0.02449 0.02273 60 Ru -0.08113 -0.00830 0.01547 61 Ru -0.00077 -0.00310 1.63093 62 Ru 0.00206 -0.01813 -2.39100 63 Ru 0.00191 0.11909 -0.00037 64 Ru 0.01080 0.11438 -0.18614 65 Ru 0.00874 -0.01678 0.04240 66 Ru 0.02690 -0.04972 -0.02726 67 O 0.05445 0.04303 -0.03255 68 O -0.10222 0.07671 0.10227 69 Ti 0.09992 0.15440 -0.05424 70 Ti 0.07535 -0.16130 -0.11581 71 Ti 0.03267 0.07636 -0.01637 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202982 -0.013607 20.145669 ( 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 0.020942 -0.004642 23.486200 ( 0.0000, 0.0000, 0.0000) 9 O 3.210265 -0.029707 22.816229 ( 0.0000, 0.0000, 0.0000) 10 O 1.247659 1.531879 21.431416 ( 0.0000, 0.0000, 0.0000) 11 O 5.161825 1.536052 21.454653 ( 0.0000, 0.0000, 0.0000) 12 O 0.022409 0.044122 26.076996 ( 0.0000, 0.0000, 0.0000) 13 O 4.487193 1.620001 24.732846 ( 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 3.203150 3.074849 20.153625 ( 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 0.078263 3.153662 23.423202 ( 0.0000, 0.0000, 0.0000) 23 O 3.209061 3.119954 22.661666 ( 0.0000, 0.0000, 0.0000) 24 O 1.267913 4.637977 21.341708 ( 0.0000, 0.0000, 0.0000) 25 O 5.141209 4.637248 21.376364 ( 0.0000, 0.0000, 0.0000) 26 O 0.138126 3.222839 25.735698 ( 0.0000, 0.0000, 0.0000) 27 O 3.333911 4.658773 25.200500 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201328 6.242483 20.159521 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.078827 5.991364 23.344465 ( 0.0000, 0.0000, 0.0000) 37 O 3.203049 6.183305 22.672650 ( 0.0000, 0.0000, 0.0000) 38 O 1.241139 7.761122 21.447547 ( 0.0000, 0.0000, 0.0000) 39 O 5.160813 7.758939 21.470226 ( 0.0000, 0.0000, 0.0000) 40 O 0.142561 6.180222 25.971194 ( 0.0000, 0.0000, 0.0000) 41 O 4.506080 7.653446 24.741636 ( 0.0000, 0.0000, 0.0000) 42 O 1.953728 7.721572 24.751409 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004746 -0.015249 21.499141 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.204511 1.491528 21.397784 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.239767 -0.001646 24.833772 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.051056 1.569468 24.729292 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.010819 3.096025 21.436992 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203825 4.651509 21.330080 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.143233 4.759467 24.749253 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.008166 6.186528 21.426985 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200350 7.812010 21.413396 ( 0.0000, 0.0000, 0.0000) 67 O 3.247564 -0.074017 26.544107 ( 0.0000, 0.0000, 0.0000) 68 O 2.000692 1.577943 24.750491 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.197973 6.361271 24.480581 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.225659 2.970620 24.476379 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.028128 7.918386 25.075920 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:12:32 -2.64 +inf -524.770977 3 1 iter: 2 06:13:25 -3.20 -3.11 -525.267015 3 1 iter: 3 06:14:18 -3.77 -2.25 -524.783907 3 1 iter: 4 06:15:11 -4.11 -3.02 -524.770766 3 1 iter: 5 06:16:04 -4.63 -3.29 -524.766041 3 1 iter: 6 06:16:57 -4.96 -3.56 -524.767924 3 1 iter: 7 06:17:49 -4.97 -3.54 -524.766254 2 1 iter: 8 06:18:42 -5.29 -3.80 -524.767117 2 1 iter: 9 06:19:35 -5.40 -3.79 -524.766582 3 1 iter: 10 06:20:28 -5.91 -3.85 -524.766627 2 1 iter: 11 06:21:21 -5.78 -3.97 -524.766496 2 1 iter: 12 06:22:14 -6.15 -4.07 -524.766844 2 1 iter: 13 06:23:07 -6.46 -4.22 -524.766420 2 1 iter: 14 06:24:00 -6.65 -4.05 -524.766882 2 1 iter: 15 06:24:52 -6.95 -4.17 -524.766700 2 1 iter: 16 06:25:45 -7.07 -4.46 -524.766627 2 1 iter: 17 06:26:38 -7.25 -4.56 -524.766634 2 1 iter: 18 06:27:31 -7.38 -4.60 -524.766743 2 1 iter: 19 06:28:24 -7.34 -4.51 -524.766575 2 1 iter: 20 06:29:17 -7.51 -4.60 -524.766620 2 1 Converged after 20 iterations. Dipole moment: (-87.719847, -39.714835, -0.193282) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +434.056337 Potential: -590.964760 External: +0.000000 XC: -390.715495 Entropy (-ST): -1.593379 Local: +23.653988 -------------------------- Free energy: -525.563310 Extrapolated: -524.766620 Dipole-layer corrected work functions: 5.683025, 6.269427 eV Fermi level: -5.97623 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11072 0.52887 0 329 -6.06854 0.47713 0 330 -5.99281 0.36091 0 331 -5.90169 0.21456 1 328 -6.07648 0.48771 1 329 -5.98972 0.35579 1 330 -5.96896 0.32122 1 331 -5.90723 0.22270 No gap Forces in eV/Ang: 0 O -0.00237 -0.00144 -0.35758 1 O -0.00234 0.00846 0.52749 2 O -0.44962 0.00244 -0.66283 3 O 0.44979 0.00272 -0.66372 4 O 0.00565 0.01893 0.03785 5 O -0.01941 -0.04967 0.77866 6 O 0.01585 -0.00749 -0.05698 7 O -0.01284 -0.00803 -0.05100 8 O -0.01995 0.02891 -0.07819 9 O 0.04752 0.01385 0.05279 10 O 0.00708 0.00605 0.04546 11 O 0.01594 0.01246 0.04793 12 O -0.00512 -0.03399 0.00670 13 O 0.02580 0.02238 0.16803 14 O -0.00133 0.00230 -0.30575 15 O -0.00277 0.01963 0.46280 16 O -0.45086 -0.00003 -0.66567 17 O 0.45188 -0.00004 -0.66549 18 O 0.00374 -0.03362 0.04133 19 O -0.03467 -0.16501 0.29216 20 O -0.02951 0.00693 0.01163 21 O 0.03019 0.00416 0.00898 22 O -0.07567 0.08694 0.02797 23 O -0.02091 0.01031 0.08985 24 O 0.02339 -0.01195 0.08161 25 O 0.00923 -0.02292 0.04654 26 O -0.13061 -0.02115 -0.01281 27 O 0.00340 -0.00249 0.11601 28 O -0.00166 -0.01656 -0.35204 29 O -0.00182 -0.00841 0.44430 30 O -0.44455 -0.00297 -0.66511 31 O 0.44481 -0.00337 -0.66567 32 O 0.00471 -0.04341 0.01286 33 O -0.04398 0.06458 0.32481 34 O 0.02717 -0.01304 -0.07264 35 O -0.02515 -0.01026 -0.06688 36 O -0.10812 -0.06685 0.08044 37 O -0.00354 -0.02517 0.01437 38 O 0.03872 -0.03303 0.01424 39 O 0.02359 -0.04351 -0.00704 40 O -0.08366 0.04763 -0.13247 41 O 0.04886 0.01486 0.08964 42 O -0.04013 0.02482 0.01739 43 O -0.00033 -0.00101 1.43266 44 O -0.00109 0.00143 1.42533 45 O -0.00163 0.00323 1.41441 46 Ru -0.00099 0.00130 1.64676 47 Ru 0.00246 0.00754 -2.39697 48 Ru 0.00555 -0.04429 -0.21790 49 Ru 0.00545 -0.05330 -0.15652 50 Ru 0.01617 -0.00116 -0.07348 51 Ru 0.01276 -0.00625 0.03491 52 Ru -0.05429 0.05664 -0.03150 53 Ru -0.04127 0.00227 -0.08418 54 Ru -0.00110 0.00273 1.62205 55 Ru 0.00221 0.00860 -2.35421 56 Ru 0.00351 -0.14680 -0.03910 57 Ru 0.01712 -0.01358 -0.31230 58 Ru 0.01136 0.00714 0.04384 59 Ru 0.01855 -0.01652 0.00854 60 Ru -0.03797 -0.01820 0.00839 61 Ru -0.00067 -0.00310 1.63100 62 Ru 0.00266 -0.01737 -2.38901 63 Ru 0.00187 0.11155 0.01687 64 Ru 0.00898 0.11420 -0.18658 65 Ru 0.00325 -0.01352 0.06036 66 Ru 0.02808 -0.05011 -0.03111 67 O 0.05652 0.03310 -0.03065 68 O -0.08155 0.05611 0.11822 69 Ti 0.08040 0.14823 -0.03633 70 Ti 0.06668 -0.17909 -0.10278 71 Ti 0.02385 0.05642 0.00826 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203834 -0.012866 20.151434 ( 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 0.020411 -0.004283 23.483812 ( 0.0000, 0.0000, 0.0000) 9 O 3.217522 -0.031536 22.814051 ( 0.0000, 0.0000, 0.0000) 10 O 1.250086 1.531492 21.436064 ( 0.0000, 0.0000, 0.0000) 11 O 5.162049 1.535771 21.459135 ( 0.0000, 0.0000, 0.0000) 12 O 0.023491 0.041360 26.075638 ( 0.0000, 0.0000, 0.0000) 13 O 4.488365 1.623642 24.738517 ( 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 3.204624 3.073680 20.158136 ( 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 0.070109 3.154208 23.427956 ( 0.0000, 0.0000, 0.0000) 23 O 3.208740 3.123659 22.679036 ( 0.0000, 0.0000, 0.0000) 24 O 1.269830 4.636362 21.346204 ( 0.0000, 0.0000, 0.0000) 25 O 5.143050 4.634473 21.378971 ( 0.0000, 0.0000, 0.0000) 26 O 0.126133 3.225426 25.738760 ( 0.0000, 0.0000, 0.0000) 27 O 3.337663 4.661355 25.203609 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202274 6.238113 20.162136 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.070573 5.990014 23.346813 ( 0.0000, 0.0000, 0.0000) 37 O 3.202558 6.178626 22.679046 ( 0.0000, 0.0000, 0.0000) 38 O 1.243498 7.758894 21.449834 ( 0.0000, 0.0000, 0.0000) 39 O 5.162755 7.757611 21.471964 ( 0.0000, 0.0000, 0.0000) 40 O 0.136797 6.188239 25.965817 ( 0.0000, 0.0000, 0.0000) 41 O 4.507317 7.651037 24.745733 ( 0.0000, 0.0000, 0.0000) 42 O 1.954041 7.724432 24.747501 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.006320 -0.015315 21.497711 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.206759 1.493775 21.404900 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.239992 -0.000174 24.835397 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.049158 1.570057 24.729027 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.012130 3.094652 21.440927 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205792 4.649035 21.335697 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.128882 4.761568 24.752397 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.009486 6.184591 21.427260 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202705 7.807659 21.415149 ( 0.0000, 0.0000, 0.0000) 67 O 3.253505 -0.073283 26.546452 ( 0.0000, 0.0000, 0.0000) 68 O 1.997333 1.577202 24.752373 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200378 6.366215 24.482666 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.224844 2.968205 24.484447 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.030023 7.923185 25.068371 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:31:19 -2.28 +inf -524.933311 4 1 iter: 2 06:32:12 -2.11 -2.48 -538.976117 35 1 iter: 3 06:33:05 -2.45 -1.57 -524.907521 4 1 iter: 4 06:33:58 -2.97 -2.61 -524.833459 3 1 iter: 5 06:34:51 -3.55 -2.76 -524.782823 3 1 iter: 6 06:35:43 -3.95 -3.24 -524.777417 3 1 iter: 7 06:36:36 -4.48 -3.45 -524.776012 3 1 iter: 8 06:37:29 -4.68 -3.48 -524.774887 3 1 iter: 9 06:38:22 -4.81 -3.56 -524.775646 3 1 iter: 10 06:39:15 -5.05 -3.55 -524.774034 3 1 iter: 11 06:40:08 -5.42 -3.72 -524.776469 3 1 iter: 12 06:41:01 -5.38 -3.46 -524.774400 2 1 iter: 13 06:41:54 -5.41 -3.93 -524.773996 3 1 iter: 14 06:42:47 -6.04 -4.00 -524.774223 2 1 iter: 15 06:43:39 -6.18 -4.15 -524.774089 2 1 iter: 16 06:44:32 -6.41 -4.23 -524.774279 2 1 iter: 17 06:45:25 -6.83 -4.38 -524.774103 2 1 iter: 18 06:46:18 -6.98 -4.33 -524.774234 2 1 iter: 19 06:47:11 -6.98 -4.61 -524.774186 2 1 iter: 20 06:48:04 -7.17 -4.54 -524.774238 2 1 iter: 21 06:48:56 -7.64 -4.67 -524.774202 2 1 Converged after 21 iterations. Dipole moment: (-86.759775, -39.606307, -0.195025) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +434.376285 Potential: -591.239534 External: +0.000000 XC: -390.770732 Entropy (-ST): -1.597490 Local: +23.658525 -------------------------- Free energy: -525.572947 Extrapolated: -524.774202 Dipole-layer corrected work functions: 5.682686, 6.274373 eV Fermi level: -5.97853 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11242 0.52820 0 329 -6.07130 0.47774 0 330 -5.99391 0.35892 0 331 -5.90403 0.21461 1 328 -6.07934 0.48843 1 329 -5.99269 0.35689 1 330 -5.97093 0.32068 1 331 -5.90940 0.22249 No gap Forces in eV/Ang: 0 O -0.00174 -0.00259 -0.35859 1 O -0.00237 0.00721 0.53606 2 O -0.44971 0.00245 -0.66248 3 O 0.44946 0.00269 -0.66349 4 O -0.00449 0.02558 0.03180 5 O -0.01486 -0.04761 0.78360 6 O 0.01282 -0.00788 -0.05591 7 O -0.00860 -0.00786 -0.04642 8 O -0.02793 0.03943 -0.06625 9 O -0.02415 0.03676 0.08232 10 O -0.00294 0.00758 0.05062 11 O 0.03845 0.01228 0.02851 12 O -0.00376 0.02462 0.02172 13 O 0.02797 -0.05231 0.14199 14 O -0.00118 0.00252 -0.30514 15 O -0.00311 0.01872 0.46816 16 O -0.45078 -0.00012 -0.66533 17 O 0.45153 -0.00013 -0.66549 18 O 0.00034 -0.02234 0.01194 19 O -0.02610 -0.17143 0.32108 20 O -0.03040 0.00369 0.01121 21 O 0.03211 0.00080 0.01132 22 O -0.05163 0.09868 -0.01031 23 O -0.01170 -0.00800 -0.14012 24 O 0.01301 -0.02355 0.07432 25 O 0.00275 -0.00757 0.04651 26 O -0.08278 -0.04267 -0.02816 27 O -0.01941 0.00974 0.07866 28 O -0.00140 -0.01772 -0.35173 29 O -0.00178 -0.00729 0.44712 30 O -0.44438 -0.00291 -0.66461 31 O 0.44426 -0.00326 -0.66540 32 O 0.00163 -0.05162 -0.00529 33 O -0.03528 0.05748 0.33490 34 O 0.02201 -0.01256 -0.06561 35 O -0.01887 -0.00995 -0.05704 36 O -0.09966 -0.03285 0.04315 37 O 0.00795 0.00896 -0.07237 38 O 0.02933 -0.02701 0.01338 39 O 0.02424 -0.05660 -0.02251 40 O -0.08470 -0.04123 -0.10684 41 O 0.05203 0.08348 0.06638 42 O -0.03682 0.04675 0.04307 43 O -0.00071 0.00019 1.43127 44 O -0.00097 0.00135 1.42623 45 O -0.00159 0.00286 1.41456 46 Ru -0.00078 0.00129 1.64697 47 Ru 0.00345 0.00511 -2.39233 48 Ru 0.00475 -0.03532 -0.15839 49 Ru 0.00226 -0.04562 -0.15337 50 Ru 0.01660 -0.01878 -0.06769 51 Ru 0.00464 -0.03774 -0.00292 52 Ru -0.04412 0.05002 0.00488 53 Ru -0.04090 0.01401 -0.06070 54 Ru -0.00086 0.00241 1.62215 55 Ru 0.00237 0.01011 -2.35040 56 Ru 0.00553 -0.14660 0.00178 57 Ru 0.01257 -0.01799 -0.30582 58 Ru 0.00600 0.02195 0.02485 59 Ru 0.00959 -0.00293 -0.00315 60 Ru -0.00922 -0.03871 0.03244 61 Ru -0.00046 -0.00295 1.63074 62 Ru 0.00363 -0.01584 -2.38331 63 Ru 0.00204 0.09817 0.03969 64 Ru 0.00535 0.11352 -0.18892 65 Ru 0.00134 -0.01466 0.08195 66 Ru 0.02918 -0.02337 -0.01639 67 O 0.05163 0.02122 -0.06351 68 O -0.06713 0.01704 0.12223 69 Ti 0.06079 0.02897 0.04246 70 Ti 0.06024 -0.04749 0.00454 71 Ti 0.00166 0.03962 0.04298 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203980 -0.011681 20.153570 ( 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 0.018990 -0.002712 23.478222 ( 0.0000, 0.0000, 0.0000) 9 O 3.218939 -0.030720 22.815712 ( 0.0000, 0.0000, 0.0000) 10 O 1.250507 1.531856 21.438396 ( 0.0000, 0.0000, 0.0000) 11 O 5.162699 1.536560 21.460648 ( 0.0000, 0.0000, 0.0000) 12 O 0.022885 0.039217 26.072460 ( 0.0000, 0.0000, 0.0000) 13 O 4.488644 1.623347 24.744634 ( 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 3.204861 3.072620 20.159949 ( 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 0.065698 3.157238 23.428730 ( 0.0000, 0.0000, 0.0000) 23 O 3.207628 3.124169 22.681825 ( 0.0000, 0.0000, 0.0000) 24 O 1.270492 4.635973 21.351182 ( 0.0000, 0.0000, 0.0000) 25 O 5.143628 4.633731 21.381594 ( 0.0000, 0.0000, 0.0000) 26 O 0.119410 3.223791 25.737677 ( 0.0000, 0.0000, 0.0000) 27 O 3.351063 4.661506 25.199363 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202434 6.235357 20.162539 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.064953 5.990604 23.350413 ( 0.0000, 0.0000, 0.0000) 37 O 3.202173 6.178193 22.679209 ( 0.0000, 0.0000, 0.0000) 38 O 1.245208 7.757670 21.450028 ( 0.0000, 0.0000, 0.0000) 39 O 5.163589 7.755823 21.470636 ( 0.0000, 0.0000, 0.0000) 40 O 0.131639 6.189127 25.960434 ( 0.0000, 0.0000, 0.0000) 41 O 4.507673 7.652856 24.749697 ( 0.0000, 0.0000, 0.0000) 42 O 1.952882 7.725156 24.747702 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.006988 -0.015347 21.493986 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.207336 1.493284 21.406707 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237136 0.001729 24.835457 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.046618 1.569194 24.725369 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.012431 3.095020 21.442819 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206413 4.648260 21.336634 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.126354 4.760041 24.753883 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.009643 6.184099 21.429809 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203994 7.806049 21.413756 ( 0.0000, 0.0000, 0.0000) 67 O 3.255243 -0.070231 26.545868 ( 0.0000, 0.0000, 0.0000) 68 O 1.993477 1.579129 24.756282 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.203987 6.369741 24.481703 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.227360 2.964096 24.483476 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.030598 7.923412 25.065386 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:50:59 -2.72 +inf -524.826771 4 1 iter: 2 06:51:52 -2.74 -2.79 -527.344992 4 1 iter: 3 06:52:45 -3.01 -1.90 -524.836721 4 1 iter: 4 06:53:38 -3.61 -2.69 -524.798509 3 1 iter: 5 06:54:31 -4.11 -3.09 -524.784110 2 1 iter: 6 06:55:24 -4.88 -3.35 -524.781821 3 1 iter: 7 06:56:17 -5.14 -3.65 -524.781118 2 1 iter: 8 06:57:09 -5.40 -3.63 -524.781097 2 1 iter: 9 06:58:02 -5.25 -3.75 -524.780219 3 1 iter: 10 06:58:55 -5.30 -3.70 -524.781130 3 1 iter: 11 06:59:48 -5.57 -3.69 -524.779731 2 1 iter: 12 07:00:41 -5.84 -3.61 -524.780415 3 1 iter: 13 07:01:34 -5.98 -4.06 -524.780026 2 1 iter: 14 07:02:27 -6.10 -4.28 -524.780525 2 1 iter: 15 07:03:19 -6.46 -4.06 -524.780178 2 1 iter: 16 07:04:13 -6.99 -4.43 -524.780153 2 1 iter: 17 07:05:05 -6.63 -4.49 -524.780148 2 1 iter: 18 07:05:58 -6.82 -4.55 -524.780053 2 1 iter: 19 07:06:51 -7.22 -4.46 -524.780168 2 1 iter: 20 07:07:44 -7.41 -4.67 -524.780248 2 1 Converged after 20 iterations. Dipole moment: (-86.039358, -40.156635, -0.193719) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +435.306556 Potential: -592.000194 External: +0.000000 XC: -390.934268 Entropy (-ST): -1.596458 Local: +23.645886 -------------------------- Free energy: -525.578477 Extrapolated: -524.780248 Dipole-layer corrected work functions: 5.683481, 6.271209 eV Fermi level: -5.97734 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11139 0.52838 0 329 -6.06962 0.47707 0 330 -5.99233 0.35825 0 331 -5.90257 0.21421 1 328 -6.07768 0.48781 1 329 -5.99124 0.35646 1 330 -5.96964 0.32050 1 331 -5.90814 0.22239 No gap Forces in eV/Ang: 0 O -0.00139 -0.00312 -0.35933 1 O -0.00212 0.00626 0.53865 2 O -0.45087 0.00259 -0.66286 3 O 0.45043 0.00277 -0.66388 4 O -0.00478 0.01060 0.01422 5 O -0.01098 -0.04519 0.77930 6 O 0.01158 -0.00791 -0.05465 7 O -0.00729 -0.00792 -0.04362 8 O -0.02836 0.02984 -0.02829 9 O -0.02822 0.03859 0.07453 10 O -0.00344 0.00980 0.04824 11 O 0.03869 0.01161 0.01595 12 O 0.00002 0.04979 0.02436 13 O 0.01711 -0.07765 0.09844 14 O -0.00100 0.00384 -0.30595 15 O -0.00297 0.01928 0.47082 16 O -0.45195 0.00009 -0.66554 17 O 0.45249 -0.00001 -0.66575 18 O 0.00193 -0.01105 0.00098 19 O -0.01989 -0.16908 0.33198 20 O -0.03065 0.00138 0.01131 21 O 0.03244 -0.00162 0.01283 22 O -0.04373 0.05629 -0.01454 23 O -0.00709 -0.02157 -0.17987 24 O 0.00004 -0.02729 0.05324 25 O -0.00429 0.00184 0.03012 26 O -0.06622 -0.02892 -0.01318 27 O 0.00533 0.01052 0.06544 28 O -0.00116 -0.01901 -0.35251 29 O -0.00152 -0.00805 0.44925 30 O -0.44529 -0.00313 -0.66494 31 O 0.44507 -0.00348 -0.66579 32 O 0.00556 -0.04310 -0.01259 33 O -0.02764 0.04902 0.35450 34 O 0.01924 -0.01188 -0.05983 35 O -0.01594 -0.00908 -0.05045 36 O -0.08137 -0.00236 0.00429 37 O 0.01643 0.01882 -0.07773 38 O 0.01955 -0.02112 0.01085 39 O 0.01588 -0.05390 -0.02939 40 O -0.04875 -0.03898 -0.04871 41 O 0.03576 0.09389 0.03901 42 O -0.01387 0.04373 0.03393 43 O -0.00081 0.00044 1.42822 44 O -0.00089 0.00194 1.42405 45 O -0.00148 0.00225 1.41162 46 Ru -0.00075 0.00082 1.64733 47 Ru 0.00371 0.00475 -2.39391 48 Ru 0.00339 -0.02913 -0.14628 49 Ru 0.00183 -0.03835 -0.15643 50 Ru 0.01797 -0.03025 -0.04205 51 Ru 0.00374 -0.02666 -0.00928 52 Ru -0.02300 0.02007 0.00048 53 Ru -0.01975 0.01570 -0.02454 54 Ru -0.00076 0.00336 1.62294 55 Ru 0.00227 0.01142 -2.35392 56 Ru 0.00519 -0.14884 0.01342 57 Ru 0.01077 -0.01625 -0.30063 58 Ru 0.00490 0.01859 0.00604 59 Ru 0.00204 -0.00427 0.00234 60 Ru -0.01205 -0.03784 0.02348 61 Ru -0.00032 -0.00368 1.63162 62 Ru 0.00379 -0.01637 -2.38591 63 Ru 0.00111 0.09414 0.03596 64 Ru 0.00416 0.10390 -0.19242 65 Ru 0.00444 -0.01628 0.06444 66 Ru 0.02221 -0.00397 0.01090 67 O 0.03751 0.00573 -0.01275 68 O -0.02502 0.01299 0.09276 69 Ti 0.02088 -0.04900 0.07771 70 Ti 0.02999 0.06714 0.09567 71 Ti -0.00681 0.02945 0.02509 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204014 -0.010207 20.155756 ( 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 0.016817 -0.000474 23.471223 ( 0.0000, 0.0000, 0.0000) 9 O 3.219667 -0.028909 22.818854 ( 0.0000, 0.0000, 0.0000) 10 O 1.250771 1.532541 21.441516 ( 0.0000, 0.0000, 0.0000) 11 O 5.163995 1.537732 21.462170 ( 0.0000, 0.0000, 0.0000) 12 O 0.022115 0.037546 26.068651 ( 0.0000, 0.0000, 0.0000) 13 O 4.488540 1.621702 24.752689 ( 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 3.205057 3.071385 20.161784 ( 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 0.060321 3.161187 23.429096 ( 0.0000, 0.0000, 0.0000) 23 O 3.206199 3.123982 22.681842 ( 0.0000, 0.0000, 0.0000) 24 O 1.270953 4.635255 21.357654 ( 0.0000, 0.0000, 0.0000) 25 O 5.144020 4.633243 21.384926 ( 0.0000, 0.0000, 0.0000) 26 O 0.111177 3.221237 25.735956 ( 0.0000, 0.0000, 0.0000) 27 O 3.368914 4.661412 25.193999 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202671 6.231750 20.162613 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.057690 5.992077 23.354406 ( 0.0000, 0.0000, 0.0000) 37 O 3.202071 6.178498 22.678557 ( 0.0000, 0.0000, 0.0000) 38 O 1.247357 7.756114 21.450103 ( 0.0000, 0.0000, 0.0000) 39 O 5.164531 7.752982 21.468181 ( 0.0000, 0.0000, 0.0000) 40 O 0.125364 6.189173 25.954070 ( 0.0000, 0.0000, 0.0000) 41 O 4.507991 7.656490 24.754508 ( 0.0000, 0.0000, 0.0000) 42 O 1.951540 7.726179 24.748667 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.007957 -0.015864 21.489063 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.207865 1.492105 21.407995 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.233402 0.003811 24.835270 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.043451 1.567947 24.720586 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.012727 3.095779 21.444692 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206947 4.647487 21.337047 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.124514 4.757176 24.755765 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.009782 6.183448 21.433520 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.205593 7.804711 21.412024 ( 0.0000, 0.0000, 0.0000) 67 O 3.257068 -0.066391 26.545716 ( 0.0000, 0.0000, 0.0000) 68 O 1.989219 1.582181 24.761903 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.208127 6.372533 24.480987 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.230948 2.961109 24.483041 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.030983 7.923497 25.062420 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:09:47 -2.49 +inf -525.898242 4 1 iter: 2 07:10:40 -1.33 -2.07 -611.072328 36 1 iter: 3 07:11:32 -1.62 -1.18 -525.297957 36 1 iter: 4 07:12:25 -2.37 -2.32 -524.915721 3 1 iter: 5 07:13:18 -2.73 -2.66 -524.832355 3 1 iter: 6 07:14:11 -3.17 -2.90 -524.803366 3 1 iter: 7 07:15:04 -3.47 -3.23 -524.793323 3 1 iter: 8 07:15:57 -3.93 -3.29 -524.807338 3 1 iter: 9 07:16:50 -4.28 -2.94 -524.806009 2 1 iter: 10 07:17:43 -4.31 -2.95 -524.788283 3 1 iter: 11 07:18:36 -4.39 -3.31 -524.792685 2 1 iter: 12 07:19:29 -4.51 -3.15 -524.784011 2 1 iter: 13 07:20:22 -4.64 -3.66 -524.784071 2 1 iter: 14 07:21:15 -4.94 -3.77 -524.783828 3 1 iter: 15 07:22:08 -5.28 -3.59 -524.784694 3 1 iter: 16 07:23:01 -5.22 -3.63 -524.783186 3 1 iter: 17 07:23:54 -5.62 -3.70 -524.783647 2 1 iter: 18 07:24:47 -5.84 -3.99 -524.783261 3 1 iter: 19 07:25:39 -6.15 -4.12 -524.783175 2 1 iter: 20 07:26:32 -6.42 -4.10 -524.783276 2 1 iter: 21 07:27:25 -6.44 -4.30 -524.783391 2 1 iter: 22 07:28:18 -6.91 -4.26 -524.783226 2 1 iter: 23 07:29:11 -7.12 -4.37 -524.783354 2 1 iter: 24 07:30:04 -7.13 -4.46 -524.783257 2 1 iter: 25 07:30:56 -6.95 -4.51 -524.783274 2 1 iter: 26 07:31:49 -6.91 -4.72 -524.783331 2 1 iter: 27 07:32:42 -7.12 -4.83 -524.783333 2 1 iter: 28 07:33:35 -7.41 -4.94 -524.783252 2 1 Converged after 28 iterations. Dipole moment: (-85.084904, -40.955930, -0.193648) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +436.065032 Potential: -592.608660 External: +0.000000 XC: -391.074814 Entropy (-ST): -1.594741 Local: +23.632560 -------------------------- Free energy: -525.580623 Extrapolated: -524.783252 Dipole-layer corrected work functions: 5.682088, 6.269600 eV Fermi level: -5.97584 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.10799 0.52628 0 329 -6.06928 0.47864 0 330 -5.99075 0.35814 0 331 -5.90113 0.21430 1 328 -6.07738 0.48938 1 329 -5.99055 0.35780 1 330 -5.96808 0.32041 1 331 -5.90714 0.22312 No gap Forces in eV/Ang: 0 O -0.00128 -0.00301 -0.35880 1 O -0.00186 0.00576 0.53908 2 O -0.45015 0.00252 -0.66225 3 O 0.44952 0.00260 -0.66330 4 O -0.00127 -0.01942 -0.03190 5 O -0.00644 -0.04329 0.76668 6 O 0.01119 -0.00827 -0.05319 7 O -0.00671 -0.00843 -0.04120 8 O -0.00057 -0.00074 0.06031 9 O -0.03321 0.02234 0.04822 10 O -0.00529 0.00540 0.03343 11 O 0.02816 0.00075 -0.00417 12 O 0.00889 0.08833 0.03608 13 O -0.02242 -0.08880 0.02117 14 O -0.00096 0.00506 -0.30488 15 O -0.00288 0.01967 0.47152 16 O -0.45140 0.00012 -0.66498 17 O 0.45166 -0.00011 -0.66524 18 O 0.00143 0.00316 -0.03271 19 O -0.01374 -0.16503 0.34689 20 O -0.02996 -0.00172 0.01127 21 O 0.03211 -0.00448 0.01387 22 O -0.02237 -0.00717 -0.01863 23 O 0.01180 -0.04479 -0.16492 24 O -0.00400 -0.01796 0.01417 25 O -0.01532 0.01641 -0.00442 26 O -0.03621 -0.04131 0.03588 27 O -0.12876 0.02427 0.08342 28 O -0.00099 -0.02107 -0.35110 29 O -0.00141 -0.00903 0.45013 30 O -0.44418 -0.00294 -0.66434 31 O 0.44391 -0.00329 -0.66530 32 O 0.00752 -0.01462 -0.02503 33 O -0.01791 0.03840 0.38157 34 O 0.01730 -0.01082 -0.05315 35 O -0.01381 -0.00796 -0.04349 36 O -0.02163 0.00713 -0.04439 37 O 0.02774 0.02809 -0.05983 38 O 0.00677 -0.00538 0.00775 39 O 0.00109 -0.02969 -0.02995 40 O -0.01207 -0.04599 0.05192 41 O 0.00084 0.09198 -0.01047 42 O 0.02565 0.01885 0.01686 43 O -0.00081 0.00139 1.43223 44 O -0.00079 0.00198 1.42878 45 O -0.00136 0.00184 1.41580 46 Ru -0.00069 0.00084 1.64659 47 Ru 0.00391 0.00404 -2.38432 48 Ru 0.00215 -0.02182 -0.13383 49 Ru 0.00099 -0.02910 -0.15893 50 Ru 0.01708 -0.03158 -0.00109 51 Ru 0.00860 -0.00578 0.00689 52 Ru 0.00121 0.00118 0.06279 53 Ru -0.00212 0.01916 0.02204 54 Ru -0.00062 0.00365 1.62260 55 Ru 0.00228 0.01225 -2.34580 56 Ru 0.00529 -0.15225 0.02709 57 Ru 0.00862 -0.01154 -0.29253 58 Ru -0.00066 0.00793 0.00276 59 Ru -0.00217 -0.01216 0.02287 60 Ru -0.05369 -0.00623 -0.00461 61 Ru -0.00009 -0.00429 1.63129 62 Ru 0.00386 -0.01600 -2.37725 63 Ru 0.00064 0.08933 0.03225 64 Ru 0.00255 0.08998 -0.19421 65 Ru 0.00199 -0.01559 0.04495 66 Ru 0.01498 0.00671 0.03724 67 O 0.01656 -0.01039 -0.00498 68 O 0.02278 0.01370 0.04110 69 Ti -0.01019 -0.08383 0.08418 70 Ti 0.00098 0.12991 0.12339 71 Ti -0.01827 0.01732 0.00563 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204019 -0.010544 20.155996 ( 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 0.017170 -0.000645 23.473633 ( 0.0000, 0.0000, 0.0000) 9 O 3.219670 -0.028781 22.819661 ( 0.0000, 0.0000, 0.0000) 10 O 1.250896 1.532382 21.442379 ( 0.0000, 0.0000, 0.0000) 11 O 5.164674 1.537391 21.462783 ( 0.0000, 0.0000, 0.0000) 12 O 0.022947 0.039877 26.071964 ( 0.0000, 0.0000, 0.0000) 13 O 4.488647 1.621513 24.753359 ( 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 3.205250 3.071309 20.161505 ( 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 0.060314 3.161268 23.429359 ( 0.0000, 0.0000, 0.0000) 23 O 3.206735 3.123817 22.680915 ( 0.0000, 0.0000, 0.0000) 24 O 1.271255 4.634552 21.356922 ( 0.0000, 0.0000, 0.0000) 25 O 5.143865 4.633091 21.384501 ( 0.0000, 0.0000, 0.0000) 26 O 0.111226 3.222227 25.737056 ( 0.0000, 0.0000, 0.0000) 27 O 3.356873 4.661780 25.200912 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202887 6.231498 20.162605 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.057578 5.990326 23.352873 ( 0.0000, 0.0000, 0.0000) 37 O 3.202680 6.178091 22.679499 ( 0.0000, 0.0000, 0.0000) 38 O 1.247526 7.755770 21.450936 ( 0.0000, 0.0000, 0.0000) 39 O 5.164879 7.752403 21.468753 ( 0.0000, 0.0000, 0.0000) 40 O 0.126175 6.189217 25.954765 ( 0.0000, 0.0000, 0.0000) 41 O 4.508978 7.656881 24.754078 ( 0.0000, 0.0000, 0.0000) 42 O 1.952003 7.727104 24.748765 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.008381 -0.016491 21.490068 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208176 1.491730 21.408029 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.234890 0.003656 24.835970 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.043931 1.568709 24.721924 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.012960 3.095671 21.444723 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.207133 4.647325 21.337080 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.123347 4.757796 24.756203 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.010013 6.182761 21.433616 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.205957 7.804668 21.412920 ( 0.0000, 0.0000, 0.0000) 67 O 3.258476 -0.068134 26.545756 ( 0.0000, 0.0000, 0.0000) 68 O 1.990395 1.582091 24.762940 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.207054 6.371889 24.482824 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.230336 2.963047 24.485209 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.031052 7.926228 25.064575 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:35:37 -3.06 +inf -525.632937 3 1 iter: 2 07:36:30 -1.52 -2.14 -585.268485 4 1 iter: 3 07:37:23 -1.88 -1.29 -525.972652 35 1 iter: 4 07:38:16 -2.42 -2.11 -524.883265 3 1 iter: 5 07:39:09 -3.09 -2.79 -524.871630 3 1 iter: 6 07:40:02 -3.27 -2.69 -524.804600 3 1 iter: 7 07:40:54 -3.46 -3.20 -524.798910 3 1 iter: 8 07:41:47 -4.14 -3.06 -524.790179 3 1 iter: 9 07:42:40 -4.47 -3.28 -524.788584 3 1 iter: 10 07:43:33 -4.72 -3.76 -524.786629 2 1 iter: 11 07:44:26 -4.93 -3.59 -524.786414 2 1 iter: 12 07:45:18 -5.25 -3.81 -524.786539 3 1 iter: 13 07:46:11 -5.51 -3.89 -524.786458 2 1 iter: 14 07:47:04 -5.63 -3.92 -524.786031 3 1 iter: 15 07:47:57 -5.68 -4.15 -524.786808 2 1 iter: 16 07:48:49 -6.21 -3.92 -524.786399 2 1 iter: 17 07:49:42 -6.38 -4.25 -524.786276 2 1 iter: 18 07:50:35 -6.51 -4.39 -524.786268 2 1 iter: 19 07:51:28 -6.73 -4.45 -524.786380 2 1 iter: 20 07:52:21 -7.12 -4.60 -524.786187 2 1 iter: 21 07:53:13 -7.39 -4.56 -524.786257 2 1 iter: 22 07:54:06 -7.38 -4.78 -524.786318 2 1 iter: 23 07:54:59 -7.53 -4.93 -524.786284 2 1 Converged after 23 iterations. Dipole moment: (-85.171847, -40.863290, -0.192771) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +435.473650 Potential: -592.133911 External: +0.000000 XC: -390.968751 Entropy (-ST): -1.594605 Local: +23.640030 -------------------------- Free energy: -525.583587 Extrapolated: -524.786284 Dipole-layer corrected work functions: 5.682811, 6.267662 eV Fermi level: -5.97524 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.10803 0.52700 0 329 -6.06823 0.47804 0 330 -5.99027 0.35835 0 331 -5.90045 0.21419 1 328 -6.07631 0.48878 1 329 -5.98979 0.35755 1 330 -5.96765 0.32069 1 331 -5.90636 0.22287 No gap Forces in eV/Ang: 0 O -0.00120 -0.00282 -0.35925 1 O -0.00174 0.00600 0.53955 2 O -0.45036 0.00227 -0.66312 3 O 0.44972 0.00236 -0.66418 4 O 0.00048 -0.01944 -0.02876 5 O -0.00503 -0.04543 0.77569 6 O 0.01113 -0.00889 -0.05304 7 O -0.00656 -0.00880 -0.04072 8 O -0.00436 0.00095 0.03698 9 O -0.02601 0.02413 0.04873 10 O -0.00456 0.00228 0.03744 11 O 0.02475 -0.00180 -0.00261 12 O 0.00345 0.07023 0.03824 13 O -0.02691 -0.06904 0.02671 14 O -0.00087 0.00386 -0.30536 15 O -0.00290 0.01928 0.47153 16 O -0.45160 0.00012 -0.66588 17 O 0.45182 -0.00011 -0.66617 18 O 0.00185 0.00035 -0.02547 19 O -0.01346 -0.16658 0.34638 20 O -0.02964 -0.00169 0.01112 21 O 0.03183 -0.00442 0.01441 22 O -0.02232 -0.00598 -0.00960 23 O 0.00898 -0.04499 -0.10416 24 O 0.00120 -0.01722 0.01994 25 O -0.01099 0.01003 -0.00408 26 O -0.04197 -0.03928 0.02606 27 O -0.03397 0.02722 0.04642 28 O -0.00094 -0.02071 -0.35152 29 O -0.00148 -0.00870 0.45038 30 O -0.44438 -0.00271 -0.66521 31 O 0.44410 -0.00304 -0.66615 32 O 0.00617 -0.01126 -0.01959 33 O -0.01687 0.03800 0.37899 34 O 0.01715 -0.01072 -0.05325 35 O -0.01369 -0.00810 -0.04323 36 O -0.02232 0.00750 -0.01644 37 O 0.02133 0.02470 -0.03954 38 O 0.01159 -0.00563 0.00858 39 O 0.00164 -0.02726 -0.02884 40 O -0.01263 -0.03485 0.03833 41 O -0.00783 0.07813 -0.00147 42 O 0.01988 0.00710 0.02017 43 O -0.00077 0.00141 1.42942 44 O -0.00080 0.00128 1.42606 45 O -0.00138 0.00267 1.41318 46 Ru -0.00067 0.00093 1.64508 47 Ru 0.00388 0.00389 -2.38867 48 Ru 0.00179 -0.02371 -0.13291 49 Ru 0.00041 -0.02960 -0.15754 50 Ru 0.01369 -0.02390 -0.00169 51 Ru 0.00835 0.00017 0.01310 52 Ru -0.00501 0.00669 0.03384 53 Ru -0.00130 0.02031 0.02169 54 Ru -0.00061 0.00311 1.62105 55 Ru 0.00241 0.01187 -2.34931 56 Ru 0.00537 -0.15235 0.02446 57 Ru 0.00841 -0.01122 -0.29341 58 Ru -0.00102 0.00491 0.00618 59 Ru -0.00529 -0.01210 0.02309 60 Ru -0.04993 0.00058 -0.01559 61 Ru -0.00009 -0.00384 1.62955 62 Ru 0.00382 -0.01568 -2.38186 63 Ru 0.00090 0.08977 0.03383 64 Ru 0.00215 0.09120 -0.19309 65 Ru 0.00240 -0.01042 0.03448 66 Ru 0.01058 0.00150 0.03108 67 O 0.01497 -0.00900 0.02246 68 O 0.02353 0.03106 0.04143 69 Ti -0.00147 -0.05415 0.06613 70 Ti -0.00123 0.09001 0.06408 71 Ti -0.01360 0.02094 -0.00102 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204113 -0.010870 20.156938 ( 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 0.016914 -0.000167 23.475417 ( 0.0000, 0.0000, 0.0000) 9 O 3.219907 -0.027652 22.822621 ( 0.0000, 0.0000, 0.0000) 10 O 1.251246 1.532324 21.445696 ( 0.0000, 0.0000, 0.0000) 11 O 5.166556 1.537115 21.464433 ( 0.0000, 0.0000, 0.0000) 12 O 0.024110 0.043851 26.076519 ( 0.0000, 0.0000, 0.0000) 13 O 4.488059 1.620158 24.757796 ( 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 3.205731 3.070719 20.161533 ( 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 0.057754 3.162559 23.430130 ( 0.0000, 0.0000, 0.0000) 23 O 3.207262 3.122898 22.679780 ( 0.0000, 0.0000, 0.0000) 24 O 1.272076 4.632849 21.358525 ( 0.0000, 0.0000, 0.0000) 25 O 5.143697 4.632672 21.384968 ( 0.0000, 0.0000, 0.0000) 26 O 0.107194 3.222390 25.738756 ( 0.0000, 0.0000, 0.0000) 27 O 3.344267 4.662916 25.210517 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203441 6.229532 20.162510 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.054273 5.988183 23.351903 ( 0.0000, 0.0000, 0.0000) 37 O 3.203892 6.177697 22.681128 ( 0.0000, 0.0000, 0.0000) 38 O 1.248898 7.754521 21.452544 ( 0.0000, 0.0000, 0.0000) 39 O 5.165850 7.750084 21.468438 ( 0.0000, 0.0000, 0.0000) 40 O 0.124857 6.189265 25.954036 ( 0.0000, 0.0000, 0.0000) 41 O 4.510300 7.659580 24.755181 ( 0.0000, 0.0000, 0.0000) 42 O 1.952653 7.728942 24.749414 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009651 -0.017933 21.489971 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209100 1.490876 21.409146 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.235891 0.004322 24.837468 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.043492 1.569768 24.722776 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.013459 3.095686 21.445771 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.207579 4.646500 21.337820 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.119282 4.758011 24.757322 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.010519 6.181252 21.435382 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.207301 7.803947 21.414207 ( 0.0000, 0.0000, 0.0000) 67 O 3.261804 -0.069728 26.546695 ( 0.0000, 0.0000, 0.0000) 68 O 1.991189 1.583800 24.767166 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.206913 6.371661 24.486214 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.230584 2.965951 24.488921 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.031205 7.931280 25.066583 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:57:01 -2.85 +inf -525.107011 3 1 iter: 2 07:57:54 -1.97 -2.35 -549.428894 4 1 iter: 3 07:58:48 -2.20 -1.44 -524.943126 4 1 iter: 4 07:59:40 -3.00 -2.57 -524.828869 3 1 iter: 5 08:00:33 -3.44 -2.90 -524.809623 3 1 iter: 6 08:01:26 -3.81 -2.96 -524.795613 3 1 iter: 7 08:02:19 -4.17 -3.45 -524.791442 3 1 iter: 8 08:03:12 -4.78 -3.66 -524.792414 3 1 iter: 9 08:04:05 -4.79 -3.42 -524.791698 3 1 iter: 10 08:04:57 -5.16 -3.58 -524.790100 3 1 iter: 11 08:05:50 -5.43 -3.82 -524.789864 3 1 iter: 12 08:06:43 -5.65 -3.97 -524.790338 2 1 iter: 13 08:07:36 -5.91 -3.98 -524.789903 2 1 iter: 14 08:08:29 -5.96 -4.25 -524.789951 2 1 iter: 15 08:09:22 -6.17 -4.36 -524.790139 2 1 iter: 16 08:10:15 -6.71 -4.17 -524.789946 2 1 iter: 17 08:11:08 -6.98 -4.46 -524.789913 2 1 iter: 18 08:12:01 -7.14 -4.50 -524.789985 2 1 iter: 19 08:12:54 -7.07 -4.54 -524.789921 2 1 iter: 20 08:13:46 -7.26 -4.68 -524.789852 2 1 iter: 21 08:14:39 -7.57 -4.50 -524.789939 2 1 Converged after 21 iterations. Dipole moment: (-84.841891, -41.020598, -0.192078) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +434.551831 Potential: -591.390878 External: +0.000000 XC: -390.804072 Entropy (-ST): -1.594118 Local: +23.650239 -------------------------- Free energy: -525.586998 Extrapolated: -524.789939 Dipole-layer corrected work functions: 5.682925, 6.265674 eV Fermi level: -5.97430 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.10785 0.52783 0 329 -6.06699 0.47763 0 330 -5.98947 0.35857 0 331 -5.89937 0.21398 1 328 -6.07502 0.48832 1 329 -5.98891 0.35763 1 330 -5.96707 0.32129 1 331 -5.90530 0.22269 No gap Forces in eV/Ang: 0 O -0.00111 -0.00276 -0.35945 1 O -0.00153 0.00608 0.54024 2 O -0.45094 0.00224 -0.66229 3 O 0.45024 0.00233 -0.66338 4 O 0.00454 -0.02755 -0.03558 5 O 0.00015 -0.04804 0.78129 6 O 0.01052 -0.00998 -0.05399 7 O -0.00580 -0.00955 -0.04050 8 O 0.00010 -0.01076 0.01879 9 O -0.01723 0.00870 0.02257 10 O -0.00385 -0.00636 0.02656 11 O 0.00950 -0.00952 -0.01012 12 O -0.00304 0.04061 0.02716 13 O -0.03527 -0.01831 -0.00160 14 O -0.00080 0.00288 -0.30581 15 O -0.00298 0.01964 0.47211 16 O -0.45220 0.00019 -0.66504 17 O 0.45222 -0.00006 -0.66544 18 O 0.00039 -0.00146 -0.01873 19 O -0.01001 -0.16857 0.35544 20 O -0.02915 -0.00291 0.00818 21 O 0.03163 -0.00549 0.01341 22 O -0.01954 -0.02201 0.00427 23 O 0.01326 -0.04371 0.00854 24 O 0.01003 -0.00341 0.01171 25 O -0.00794 0.00333 -0.01402 26 O -0.03914 -0.03539 0.01533 27 O -0.00450 0.03345 -0.01044 28 O -0.00087 -0.02135 -0.35190 29 O -0.00172 -0.00931 0.45161 30 O -0.44483 -0.00274 -0.66441 31 O 0.44452 -0.00304 -0.66538 32 O 0.00212 0.00994 -0.00659 33 O -0.01062 0.03265 0.39256 34 O 0.01594 -0.01076 -0.05332 35 O -0.01255 -0.00845 -0.04235 36 O -0.00736 0.01246 0.02484 37 O 0.01596 0.01532 0.00289 38 O 0.01300 0.00057 0.00221 39 O -0.00353 -0.00185 -0.02303 40 O -0.02032 -0.01165 0.03941 41 O -0.03017 0.04087 -0.00577 42 O 0.01045 -0.02766 0.02330 43 O -0.00064 0.00171 1.42703 44 O -0.00079 0.00132 1.42377 45 O -0.00138 0.00301 1.41086 46 Ru -0.00058 0.00094 1.64726 47 Ru 0.00390 0.00412 -2.39003 48 Ru 0.00081 -0.02517 -0.12475 49 Ru -0.00092 -0.02631 -0.15562 50 Ru 0.00694 -0.01586 0.01004 51 Ru 0.01105 0.00323 0.01430 52 Ru -0.00961 0.00485 0.02997 53 Ru 0.00041 0.02475 0.03775 54 Ru -0.00051 0.00322 1.62346 55 Ru 0.00271 0.01168 -2.35132 56 Ru 0.00558 -0.15335 0.02491 57 Ru 0.00729 -0.00851 -0.29103 58 Ru -0.00362 -0.00558 -0.00188 59 Ru -0.00578 -0.00851 0.02255 60 Ru -0.07138 0.00967 -0.02649 61 Ru 0.00003 -0.00407 1.63170 62 Ru 0.00377 -0.01571 -2.38397 63 Ru 0.00146 0.08909 0.03400 64 Ru 0.00091 0.08808 -0.19172 65 Ru 0.00654 -0.00311 -0.00312 66 Ru 0.00375 0.00212 0.02492 67 O -0.00258 -0.00548 0.04369 68 O 0.02217 0.04609 0.00684 69 Ti 0.01087 -0.00574 0.02510 70 Ti -0.00119 0.03738 -0.02405 71 Ti -0.01153 0.03051 0.00193 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204389 -0.011525 20.157916 ( 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 0.016732 -0.000072 23.476993 ( 0.0000, 0.0000, 0.0000) 9 O 3.220836 -0.027096 22.824560 ( 0.0000, 0.0000, 0.0000) 10 O 1.251838 1.532037 21.449225 ( 0.0000, 0.0000, 0.0000) 11 O 5.168093 1.536586 21.466097 ( 0.0000, 0.0000, 0.0000) 12 O 0.025154 0.047134 26.080257 ( 0.0000, 0.0000, 0.0000) 13 O 4.487155 1.619628 24.761362 ( 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 3.206330 3.070160 20.161898 ( 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 0.054439 3.162958 23.431554 ( 0.0000, 0.0000, 0.0000) 23 O 3.207971 3.122105 22.681966 ( 0.0000, 0.0000, 0.0000) 24 O 1.273158 4.631286 21.360272 ( 0.0000, 0.0000, 0.0000) 25 O 5.143731 4.631987 21.385326 ( 0.0000, 0.0000, 0.0000) 26 O 0.101992 3.222453 25.740834 ( 0.0000, 0.0000, 0.0000) 27 O 3.334553 4.664845 25.217978 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.204019 6.227712 20.162815 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.050710 5.986685 23.351827 ( 0.0000, 0.0000, 0.0000) 37 O 3.205016 6.176881 22.683550 ( 0.0000, 0.0000, 0.0000) 38 O 1.250408 7.753341 21.454134 ( 0.0000, 0.0000, 0.0000) 39 O 5.166783 7.748327 21.468230 ( 0.0000, 0.0000, 0.0000) 40 O 0.122788 6.190388 25.953648 ( 0.0000, 0.0000, 0.0000) 41 O 4.510856 7.661651 24.756216 ( 0.0000, 0.0000, 0.0000) 42 O 1.953415 7.730224 24.749636 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010921 -0.019293 21.490159 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210326 1.490649 21.411256 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.236731 0.004983 24.839514 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.043008 1.571177 24.724408 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.013958 3.095306 21.446991 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.208111 4.645425 21.339648 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.112515 4.758783 24.758241 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.011254 6.179799 21.436349 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.208672 7.802865 21.416008 ( 0.0000, 0.0000, 0.0000) 67 O 3.265069 -0.071109 26.548605 ( 0.0000, 0.0000, 0.0000) 68 O 1.991846 1.585456 24.770240 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.207161 6.371922 24.489606 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.230436 2.968758 24.492779 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.031355 7.936374 25.067029 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:16:41 -2.86 +inf -524.858032 3 1 iter: 2 08:17:34 -2.61 -2.70 -530.014668 3 1 iter: 3 08:18:27 -2.78 -1.74 -524.820964 3 1 iter: 4 08:19:20 -3.72 -3.06 -524.800490 3 1 iter: 5 08:20:12 -4.17 -3.24 -524.797601 3 1 iter: 6 08:21:05 -4.54 -3.51 -524.793952 3 1 iter: 7 08:21:58 -5.06 -3.67 -524.792960 2 1 iter: 8 08:22:51 -5.22 -3.78 -524.791897 3 1 iter: 9 08:23:44 -5.46 -3.69 -524.792259 3 1 iter: 10 08:24:37 -5.76 -3.76 -524.791362 2 1 iter: 11 08:25:29 -5.80 -3.91 -524.791624 2 1 iter: 12 08:26:22 -5.98 -4.06 -524.791460 3 1 iter: 13 08:27:15 -6.27 -4.22 -524.791327 2 1 iter: 14 08:28:08 -6.61 -4.40 -524.791522 2 1 iter: 15 08:29:01 -6.80 -4.30 -524.791347 2 1 iter: 16 08:29:54 -7.03 -4.50 -524.791500 2 1 iter: 17 08:30:47 -7.04 -4.38 -524.791437 2 1 iter: 18 08:31:39 -7.12 -4.69 -524.791357 2 1 iter: 19 08:32:32 -7.63 -4.55 -524.791430 2 1 Converged after 19 iterations. Dipole moment: (-84.336877, -41.039526, -0.192222) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +433.838329 Potential: -590.825862 External: +0.000000 XC: -390.666973 Entropy (-ST): -1.594825 Local: +23.660488 -------------------------- Free energy: -525.588843 Extrapolated: -524.791430 Dipole-layer corrected work functions: 5.682950, 6.266135 eV Fermi level: -5.97454 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.10852 0.52831 0 329 -6.06742 0.47789 0 330 -5.98961 0.35840 0 331 -5.89955 0.21389 1 328 -6.07539 0.48849 1 329 -5.98950 0.35822 1 330 -5.96760 0.32177 1 331 -5.90551 0.22264 No gap Forces in eV/Ang: 0 O -0.00084 -0.00299 -0.35989 1 O -0.00136 0.00614 0.54281 2 O -0.45100 0.00223 -0.66243 3 O 0.45021 0.00232 -0.66356 4 O 0.00765 -0.02395 -0.02635 5 O 0.00548 -0.05076 0.78887 6 O 0.01007 -0.01077 -0.05447 7 O -0.00499 -0.01006 -0.03956 8 O 0.00164 -0.01791 0.02005 9 O -0.01837 0.00586 0.01810 10 O 0.00014 -0.01107 0.02156 11 O 0.00600 -0.01158 -0.01298 12 O -0.00342 0.02878 0.02074 13 O -0.03011 0.00162 -0.00858 14 O -0.00058 0.00149 -0.30639 15 O -0.00307 0.01990 0.47398 16 O -0.45224 0.00022 -0.66510 17 O 0.45208 -0.00004 -0.66563 18 O -0.00048 -0.00019 -0.00782 19 O -0.00607 -0.17167 0.36431 20 O -0.02870 -0.00392 0.00606 21 O 0.03156 -0.00632 0.01335 22 O -0.01642 -0.01966 0.00606 23 O 0.00860 -0.03544 0.02403 24 O 0.01645 0.00179 0.01359 25 O -0.00458 0.00064 -0.01716 26 O -0.03521 -0.01993 -0.00320 27 O -0.00586 0.04260 -0.00844 28 O -0.00070 -0.02182 -0.35208 29 O -0.00190 -0.00953 0.45380 30 O -0.44483 -0.00277 -0.66458 31 O 0.44444 -0.00305 -0.66559 32 O 0.00072 0.01630 0.00457 33 O -0.00442 0.02710 0.39713 34 O 0.01505 -0.01136 -0.05313 35 O -0.01149 -0.00930 -0.04090 36 O -0.00487 0.00450 0.02135 37 O 0.01726 0.01037 0.01875 38 O 0.01530 0.00508 -0.00047 39 O -0.00386 0.00795 -0.01712 40 O -0.03195 -0.01090 0.02985 41 O -0.02551 0.03640 -0.00487 42 O -0.00523 -0.03972 0.03233 43 O -0.00062 0.00204 1.42891 44 O -0.00078 0.00149 1.42587 45 O -0.00138 0.00325 1.41303 46 Ru -0.00047 0.00089 1.64669 47 Ru 0.00401 0.00395 -2.38852 48 Ru 0.00012 -0.02628 -0.11165 49 Ru -0.00283 -0.02372 -0.15208 50 Ru 0.00135 -0.00365 0.01324 51 Ru 0.00477 -0.00791 0.00075 52 Ru -0.01138 0.00745 0.02649 53 Ru -0.00462 0.01502 0.04074 54 Ru -0.00040 0.00321 1.62291 55 Ru 0.00302 0.01158 -2.35041 56 Ru 0.00622 -0.15379 0.03197 57 Ru 0.00554 -0.00702 -0.28791 58 Ru -0.00348 -0.00835 -0.00599 59 Ru -0.00321 -0.00031 0.00607 60 Ru -0.05922 0.00648 -0.00944 61 Ru 0.00013 -0.00410 1.63094 62 Ru 0.00387 -0.01543 -2.38273 63 Ru 0.00236 0.08620 0.04212 64 Ru -0.00107 0.08677 -0.18921 65 Ru 0.00179 0.00372 -0.01301 66 Ru -0.00193 0.00637 0.01189 67 O -0.01676 -0.00056 0.03637 68 O 0.01340 0.05085 -0.00123 69 Ti 0.00676 0.03058 -0.00600 70 Ti -0.00501 -0.00690 -0.04584 71 Ti -0.01637 0.02789 0.00963 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.205162 -0.013273 20.159613 ( 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 0.016358 -0.000242 23.480748 ( 0.0000, 0.0000, 0.0000) 9 O 3.222302 -0.025743 22.829236 ( 0.0000, 0.0000, 0.0000) 10 O 1.253126 1.531169 21.457031 ( 0.0000, 0.0000, 0.0000) 11 O 5.171481 1.535283 21.469332 ( 0.0000, 0.0000, 0.0000) 12 O 0.027247 0.054557 26.088629 ( 0.0000, 0.0000, 0.0000) 13 O 4.485006 1.618608 24.768945 ( 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 3.207548 3.068959 20.162672 ( 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 0.047223 3.163740 23.434574 ( 0.0000, 0.0000, 0.0000) 23 O 3.209460 3.119862 22.686290 ( 0.0000, 0.0000, 0.0000) 24 O 1.275879 4.628074 21.364318 ( 0.0000, 0.0000, 0.0000) 25 O 5.143740 4.630527 21.385729 ( 0.0000, 0.0000, 0.0000) 26 O 0.090500 3.222477 25.744677 ( 0.0000, 0.0000, 0.0000) 27 O 3.313323 4.669797 25.234118 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205231 6.224255 20.163661 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.043083 5.983226 23.351927 ( 0.0000, 0.0000, 0.0000) 37 O 3.207769 6.175340 22.688808 ( 0.0000, 0.0000, 0.0000) 38 O 1.253950 7.750999 21.457441 ( 0.0000, 0.0000, 0.0000) 39 O 5.168701 7.744810 21.467532 ( 0.0000, 0.0000, 0.0000) 40 O 0.117623 6.192315 25.953069 ( 0.0000, 0.0000, 0.0000) 41 O 4.511911 7.666976 24.758452 ( 0.0000, 0.0000, 0.0000) 42 O 1.954490 7.732069 24.751070 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013532 -0.022062 21.490753 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.212851 1.489710 21.415333 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.238167 0.006655 24.844199 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.041812 1.574322 24.728565 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.014959 3.094395 21.449368 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209215 4.643325 21.343229 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.097685 4.760377 24.760336 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012723 6.176910 21.438242 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211444 7.800792 21.419784 ( 0.0000, 0.0000, 0.0000) 67 O 3.271422 -0.073953 26.552877 ( 0.0000, 0.0000, 0.0000) 68 O 1.993166 1.590039 24.776940 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.207776 6.373639 24.496310 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.230039 2.973739 24.499851 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.031238 7.947646 25.068571 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:34:34 -2.21 +inf -525.102017 3 1 iter: 2 08:35:27 -1.92 -2.35 -548.934979 3 1 iter: 3 08:36:20 -2.14 -1.44 -524.907811 4 1 iter: 4 08:37:13 -2.98 -2.66 -524.829336 2 1 iter: 5 08:38:06 -3.38 -2.90 -524.802521 3 1 iter: 6 08:38:59 -3.82 -3.17 -524.799126 3 1 iter: 7 08:39:52 -4.27 -3.39 -524.795242 3 1 iter: 8 08:40:45 -4.66 -3.45 -524.796073 3 1 iter: 9 08:41:38 -4.65 -3.34 -524.794411 3 1 iter: 10 08:42:31 -4.98 -3.51 -524.793411 3 1 iter: 11 08:43:24 -5.16 -3.46 -524.793844 3 1 iter: 12 08:44:17 -5.44 -3.66 -524.794212 3 1 iter: 13 08:45:09 -5.61 -3.67 -524.792841 3 1 iter: 14 08:46:02 -5.72 -4.07 -524.793398 2 1 iter: 15 08:46:55 -6.09 -3.95 -524.793354 2 1 iter: 16 08:47:48 -6.35 -4.00 -524.792947 2 1 iter: 17 08:48:41 -6.59 -3.96 -524.793104 2 1 iter: 18 08:49:34 -6.63 -4.26 -524.793291 2 1 iter: 19 08:50:26 -6.59 -4.30 -524.792992 2 1 iter: 20 08:51:19 -6.98 -4.39 -524.793035 2 1 iter: 21 08:52:12 -6.93 -4.49 -524.793067 2 1 iter: 22 08:53:05 -6.81 -4.56 -524.793033 2 1 iter: 23 08:53:58 -6.98 -4.72 -524.793092 2 1 iter: 24 08:54:51 -7.69 -4.70 -524.793072 2 1 Converged after 24 iterations. Dipole moment: (-83.091121, -41.072186, -0.192902) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +432.361673 Potential: -589.650936 External: +0.000000 XC: -390.381968 Entropy (-ST): -1.596554 Local: +23.676436 -------------------------- Free energy: -525.591349 Extrapolated: -524.793072 Dipole-layer corrected work functions: 5.683300, 6.268547 eV Fermi level: -5.97592 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11135 0.52989 0 329 -6.06885 0.47795 0 330 -5.99095 0.35833 0 331 -5.90083 0.21375 1 328 -6.07668 0.48836 1 329 -5.99143 0.35913 1 330 -5.96966 0.32291 1 331 -5.90676 0.22245 No gap Forces in eV/Ang: 0 O -0.00035 -0.00356 -0.35991 1 O -0.00128 0.00646 0.54740 2 O -0.45060 0.00214 -0.66342 3 O 0.44965 0.00224 -0.66467 4 O 0.01049 -0.01805 -0.01114 5 O 0.01553 -0.05599 0.80321 6 O 0.00942 -0.01217 -0.05515 7 O -0.00334 -0.01116 -0.03824 8 O 0.00464 -0.02903 0.01765 9 O -0.02082 -0.00632 -0.00560 10 O 0.00314 -0.01264 -0.03145 11 O -0.01107 -0.01580 -0.02863 12 O -0.00336 -0.03170 -0.02575 13 O -0.01515 0.05194 -0.02300 14 O -0.00018 -0.00098 -0.30628 15 O -0.00334 0.02024 0.47752 16 O -0.45186 0.00031 -0.66602 17 O 0.45134 0.00005 -0.66689 18 O -0.00220 0.00391 0.00968 19 O 0.00172 -0.17792 0.38277 20 O -0.02785 -0.00578 0.00343 21 O 0.03181 -0.00796 0.01398 22 O 0.00206 -0.02373 0.00966 23 O -0.00369 -0.01009 0.05015 24 O 0.01733 0.02474 0.00441 25 O 0.00511 -0.00381 -0.02436 26 O -0.00918 0.03414 -0.02926 27 O -0.03216 -0.00677 -0.04255 28 O -0.00041 -0.02251 -0.35160 29 O -0.00240 -0.00975 0.45868 30 O -0.44433 -0.00280 -0.66564 31 O 0.44379 -0.00302 -0.66678 32 O -0.00253 0.03845 0.02262 33 O 0.00665 0.01754 0.41146 34 O 0.01389 -0.01299 -0.05265 35 O -0.00960 -0.01104 -0.03870 36 O 0.01039 0.00044 0.00852 37 O 0.01976 0.00245 0.03416 38 O -0.00087 0.01645 -0.01286 39 O -0.00495 0.04198 -0.00081 40 O -0.05264 -0.00076 0.01627 41 O -0.01535 0.01684 -0.00148 42 O -0.03931 -0.05797 0.04611 43 O -0.00053 0.00260 1.42825 44 O -0.00075 0.00191 1.42549 45 O -0.00137 0.00386 1.41293 46 Ru -0.00020 0.00079 1.64514 47 Ru 0.00420 0.00364 -2.38943 48 Ru 0.00026 -0.03084 -0.09033 49 Ru -0.00722 -0.01772 -0.14781 50 Ru -0.00707 0.01175 0.02012 51 Ru -0.00189 -0.02943 -0.01962 52 Ru -0.00666 0.00561 0.01761 53 Ru -0.02009 0.00314 0.04490 54 Ru -0.00012 0.00307 1.62137 55 Ru 0.00360 0.01117 -2.35243 56 Ru 0.00844 -0.15414 0.04358 57 Ru 0.00124 -0.00463 -0.28310 58 Ru -0.00205 -0.01176 -0.01003 59 Ru 0.00581 0.01291 -0.02346 60 Ru -0.03552 0.00698 0.01878 61 Ru 0.00036 -0.00405 1.62900 62 Ru 0.00404 -0.01491 -2.38440 63 Ru 0.00539 0.08089 0.05722 64 Ru -0.00565 0.08502 -0.18549 65 Ru -0.00310 0.01075 -0.03387 66 Ru -0.00626 0.01274 -0.01081 67 O -0.04114 0.02151 0.03549 68 O -0.00845 0.05130 -0.00995 69 Ti 0.00065 0.07070 -0.03903 70 Ti -0.00983 -0.04434 -0.05607 71 Ti -0.03482 0.02375 0.02677 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.205215 -0.013607 20.158725 ( 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 0.016550 -0.000737 23.481120 ( 0.0000, 0.0000, 0.0000) 9 O 3.221494 -0.025909 22.828830 ( 0.0000, 0.0000, 0.0000) 10 O 1.252906 1.531053 21.455732 ( 0.0000, 0.0000, 0.0000) 11 O 5.171002 1.535143 21.468359 ( 0.0000, 0.0000, 0.0000) 12 O 0.026918 0.053869 26.087867 ( 0.0000, 0.0000, 0.0000) 13 O 4.484903 1.618999 24.767354 ( 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 3.207335 3.069213 20.162337 ( 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 0.048383 3.163070 23.434189 ( 0.0000, 0.0000, 0.0000) 23 O 3.209389 3.119548 22.685529 ( 0.0000, 0.0000, 0.0000) 24 O 1.275787 4.628753 21.363591 ( 0.0000, 0.0000, 0.0000) 25 O 5.143665 4.630773 21.385062 ( 0.0000, 0.0000, 0.0000) 26 O 0.092099 3.222639 25.743974 ( 0.0000, 0.0000, 0.0000) 27 O 3.314386 4.669399 25.232028 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205049 6.225463 20.163681 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.044563 5.983606 23.351930 ( 0.0000, 0.0000, 0.0000) 37 O 3.207844 6.175798 22.688182 ( 0.0000, 0.0000, 0.0000) 38 O 1.253477 7.751595 21.456871 ( 0.0000, 0.0000, 0.0000) 39 O 5.168314 7.745822 21.467489 ( 0.0000, 0.0000, 0.0000) 40 O 0.117873 6.191701 25.954061 ( 0.0000, 0.0000, 0.0000) 41 O 4.511452 7.666955 24.757838 ( 0.0000, 0.0000, 0.0000) 42 O 1.953969 7.730884 24.751758 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013115 -0.021718 21.491242 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.212527 1.489506 21.414493 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237965 0.006485 24.844040 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.041933 1.574313 24.729166 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.014749 3.094351 21.448777 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209032 4.643751 21.342604 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.098904 4.760437 24.759919 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012519 6.177435 21.437535 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210945 7.801351 21.419514 ( 0.0000, 0.0000, 0.0000) 67 O 3.269949 -0.073621 26.552991 ( 0.0000, 0.0000, 0.0000) 68 O 1.993302 1.590321 24.775906 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.207555 6.373897 24.495431 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.229771 2.973170 24.498223 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.030646 7.946705 25.069040 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:56:53 -3.92 +inf -524.794051 3 1 iter: 2 08:57:46 -4.28 -3.60 -524.841798 3 1 iter: 3 08:58:39 -4.52 -2.73 -524.800318 3 1 iter: 4 08:59:32 -5.22 -3.31 -524.794443 3 1 iter: 5 09:00:25 -6.10 -3.94 -524.793923 3 1 iter: 6 09:01:18 -6.16 -4.22 -524.793615 2 1 iter: 7 09:02:11 -6.64 -4.25 -524.793996 2 1 iter: 8 09:03:03 -6.68 -4.19 -524.793828 2 1 iter: 9 09:03:56 -6.81 -4.45 -524.793629 2 1 iter: 10 09:04:49 -7.14 -4.28 -524.793868 2 1 iter: 11 09:05:42 -7.30 -4.44 -524.793773 2 1 iter: 12 09:06:35 -7.12 -4.51 -524.793792 2 1 iter: 13 09:07:28 -7.28 -4.71 -524.793747 2 1 iter: 14 09:08:21 -7.65 -4.76 -524.793782 2 1 Converged after 14 iterations. Dipole moment: (-83.239937, -40.991219, -0.193141) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +432.565708 Potential: -589.819211 External: +0.000000 XC: -390.416459 Entropy (-ST): -1.596587 Local: +23.674474 -------------------------- Free energy: -525.592075 Extrapolated: -524.793782 Dipole-layer corrected work functions: 5.683112, 6.269085 eV Fermi level: -5.97610 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11163 0.53000 0 329 -6.06905 0.47799 0 330 -5.99119 0.35844 0 331 -5.90101 0.21375 1 328 -6.07688 0.48840 1 329 -5.99152 0.35898 1 330 -5.96983 0.32289 1 331 -5.90695 0.22247 No gap Forces in eV/Ang: 0 O -0.00036 -0.00358 -0.35988 1 O -0.00141 0.00658 0.54682 2 O -0.45072 0.00227 -0.66268 3 O 0.44983 0.00238 -0.66389 4 O 0.00634 -0.01001 -0.00342 5 O 0.01487 -0.05587 0.80197 6 O 0.00918 -0.01166 -0.05527 7 O -0.00343 -0.01094 -0.03821 8 O 0.00346 -0.02445 0.01759 9 O -0.01671 -0.00392 -0.00209 10 O 0.00225 -0.01166 -0.01938 11 O -0.01098 -0.01465 -0.02083 12 O -0.00233 -0.01866 -0.00875 13 O -0.00749 0.03642 -0.01237 14 O -0.00019 -0.00082 -0.30613 15 O -0.00329 0.02043 0.47698 16 O -0.45201 0.00027 -0.66526 17 O 0.45155 0.00004 -0.66605 18 O -0.00209 0.00155 0.01178 19 O 0.00130 -0.17728 0.37738 20 O -0.02847 -0.00479 0.00400 21 O 0.03216 -0.00699 0.01447 22 O -0.00708 -0.01657 0.00598 23 O -0.00234 -0.00433 0.02421 24 O 0.01072 0.01574 0.00803 25 O 0.00624 -0.00443 -0.01561 26 O -0.02093 0.02764 -0.01798 27 O -0.03264 -0.00025 -0.02806 28 O -0.00042 -0.02213 -0.35138 29 O -0.00230 -0.00970 0.45826 30 O -0.44454 -0.00291 -0.66489 31 O 0.44402 -0.00315 -0.66599 32 O -0.00166 0.02671 0.01966 33 O 0.00503 0.01993 0.40529 34 O 0.01480 -0.01359 -0.05502 35 O -0.01065 -0.01143 -0.04079 36 O 0.00022 0.00083 0.00218 37 O 0.01943 0.00138 0.02693 38 O 0.00137 0.01308 -0.00736 39 O -0.00348 0.02997 -0.00027 40 O -0.05851 -0.00502 0.00924 41 O -0.01109 0.01944 0.00091 42 O -0.03699 -0.03959 0.04087 43 O -0.00051 0.00236 1.42910 44 O -0.00077 0.00222 1.42587 45 O -0.00137 0.00355 1.41346 46 Ru -0.00025 0.00082 1.64651 47 Ru 0.00412 0.00406 -2.38882 48 Ru 0.00058 -0.03133 -0.10125 49 Ru -0.00639 -0.01899 -0.14820 50 Ru -0.00416 0.01158 0.01413 51 Ru -0.00366 -0.02739 -0.01981 52 Ru -0.01275 0.00730 0.01958 53 Ru -0.02060 0.00013 0.02330 54 Ru -0.00017 0.00320 1.62267 55 Ru 0.00355 0.01087 -2.35182 56 Ru 0.00808 -0.15402 0.03910 57 Ru 0.00205 -0.00548 -0.28469 58 Ru 0.00036 -0.00570 -0.00371 59 Ru 0.00809 0.01028 -0.01685 60 Ru -0.04536 0.01028 0.01853 61 Ru 0.00030 -0.00414 1.63041 62 Ru 0.00398 -0.01513 -2.38353 63 Ru 0.00496 0.08199 0.05562 64 Ru -0.00482 0.08628 -0.18555 65 Ru -0.00481 0.00953 -0.01872 66 Ru -0.00471 0.01117 -0.01044 67 O -0.03733 0.02258 0.02271 68 O -0.02150 0.03065 0.00256 69 Ti 0.00843 0.05184 -0.03095 70 Ti -0.00046 -0.02302 -0.04088 71 Ti -0.02910 0.01062 0.01551 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.205952 -0.015812 20.157040 ( 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 0.016981 -0.002900 23.484802 ( 0.0000, 0.0000, 0.0000) 9 O 3.219602 -0.025801 22.830155 ( 0.0000, 0.0000, 0.0000) 10 O 1.253037 1.529937 21.455681 ( 0.0000, 0.0000, 0.0000) 11 O 5.171133 1.533631 21.466794 ( 0.0000, 0.0000, 0.0000) 12 O 0.027021 0.055407 26.090047 ( 0.0000, 0.0000, 0.0000) 13 O 4.483483 1.620340 24.766662 ( 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 3.207347 3.069310 20.162152 ( 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 0.047485 3.161111 23.434876 ( 0.0000, 0.0000, 0.0000) 23 O 3.209905 3.117390 22.685976 ( 0.0000, 0.0000, 0.0000) 24 O 1.277252 4.629353 21.363920 ( 0.0000, 0.0000, 0.0000) 25 O 5.143672 4.630515 21.382974 ( 0.0000, 0.0000, 0.0000) 26 O 0.089718 3.224010 25.743716 ( 0.0000, 0.0000, 0.0000) 27 O 3.304878 4.670895 25.234118 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205161 6.227758 20.164721 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.044577 5.982788 23.351976 ( 0.0000, 0.0000, 0.0000) 37 O 3.210107 6.176267 22.689607 ( 0.0000, 0.0000, 0.0000) 38 O 1.254028 7.752379 21.456879 ( 0.0000, 0.0000, 0.0000) 39 O 5.168185 7.747632 21.467051 ( 0.0000, 0.0000, 0.0000) 40 O 0.114067 6.190883 25.956877 ( 0.0000, 0.0000, 0.0000) 41 O 4.510557 7.670470 24.757388 ( 0.0000, 0.0000, 0.0000) 42 O 1.951985 7.727561 24.755593 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013252 -0.021958 21.493359 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.212903 1.487742 21.413885 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.237815 0.007144 24.846711 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.041059 1.576147 24.733809 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.014742 3.093616 21.448343 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209380 4.644043 21.342550 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.092814 4.761935 24.760345 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012623 6.177594 21.436153 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.210939 7.802049 21.420665 ( 0.0000, 0.0000, 0.0000) 67 O 3.268221 -0.073539 26.556183 ( 0.0000, 0.0000, 0.0000) 68 O 1.993631 1.594197 24.776782 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.207538 6.376694 24.496117 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.228640 2.974019 24.496889 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.028051 7.950370 25.071412 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:10:23 -2.91 +inf -524.834294 3 1 iter: 2 09:11:16 -2.80 -2.81 -527.988881 2 1 iter: 3 09:12:09 -2.98 -1.84 -524.827424 3 1 iter: 4 09:13:02 -4.00 -2.96 -524.802188 2 1 iter: 5 09:13:55 -4.44 -3.29 -524.800277 3 1 iter: 6 09:14:48 -4.82 -3.52 -524.797123 3 1 iter: 7 09:15:41 -5.27 -3.62 -524.796271 2 1 iter: 8 09:16:34 -5.37 -3.75 -524.795204 3 1 iter: 9 09:17:26 -5.53 -3.76 -524.796321 3 1 iter: 10 09:18:19 -5.66 -3.61 -524.794719 2 1 iter: 11 09:19:12 -5.69 -3.88 -524.794951 3 1 iter: 12 09:20:05 -6.21 -4.01 -524.794743 3 1 iter: 13 09:20:58 -6.13 -4.09 -524.794705 2 1 iter: 14 09:21:51 -6.23 -4.22 -524.794816 2 1 iter: 15 09:22:43 -6.52 -4.43 -524.794969 2 1 iter: 16 09:23:36 -7.07 -4.42 -524.794689 2 1 iter: 17 09:24:29 -6.98 -4.13 -524.794937 2 1 iter: 18 09:25:22 -7.16 -4.59 -524.794894 2 1 iter: 19 09:26:15 -7.30 -4.72 -524.794893 2 1 iter: 20 09:27:08 -7.52 -4.74 -524.794852 2 1 Converged after 20 iterations. Dipole moment: (-82.780923, -40.737585, -0.193772) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +432.333730 Potential: -589.637016 External: +0.000000 XC: -390.372731 Entropy (-ST): -1.597922 Local: +23.680126 -------------------------- Free energy: -525.593813 Extrapolated: -524.794852 Dipole-layer corrected work functions: 5.682987, 6.270874 eV Fermi level: -5.97693 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11341 0.53102 0 329 -6.07001 0.47816 0 330 -5.99221 0.35875 0 331 -5.90181 0.21371 1 328 -6.07778 0.48848 1 329 -5.99243 0.35911 1 330 -5.97102 0.32348 1 331 -5.90776 0.22243 No gap Forces in eV/Ang: 0 O -0.00033 -0.00386 -0.35934 1 O -0.00197 0.00745 0.54610 2 O -0.45063 0.00239 -0.66233 3 O 0.44981 0.00255 -0.66353 4 O -0.00236 0.00310 0.01226 5 O 0.01711 -0.05758 0.80577 6 O 0.00936 -0.01156 -0.05432 7 O -0.00394 -0.01114 -0.03664 8 O -0.00061 -0.00649 0.01952 9 O -0.00240 -0.00517 0.00903 10 O -0.00246 -0.00570 -0.01476 11 O -0.01115 -0.01529 -0.00806 12 O -0.00851 0.00078 0.03214 13 O 0.00898 0.00143 0.00942 14 O -0.00005 -0.00162 -0.30652 15 O -0.00328 0.02073 0.47708 16 O -0.45197 0.00019 -0.66478 17 O 0.45153 0.00007 -0.66560 18 O -0.00174 -0.00597 0.01778 19 O 0.00418 -0.17838 0.37910 20 O -0.02953 -0.00344 0.00513 21 O 0.03312 -0.00551 0.01679 22 O -0.01946 0.00525 0.01034 23 O -0.00802 0.01510 -0.03304 24 O -0.01109 0.00226 0.00964 25 O 0.01620 -0.00940 -0.00170 26 O -0.04085 0.03764 0.01128 27 O -0.04406 -0.01347 -0.06703 28 O -0.00024 -0.02100 -0.35193 29 O -0.00223 -0.00976 0.46009 30 O -0.44471 -0.00307 -0.66461 31 O 0.44416 -0.00329 -0.66568 32 O 0.00040 0.00782 0.01325 33 O 0.00569 0.02254 0.40280 34 O 0.01610 -0.01517 -0.05840 35 O -0.01199 -0.01297 -0.04277 36 O -0.01704 0.00668 -0.01809 37 O 0.01093 -0.00207 0.00910 38 O -0.00666 0.00243 -0.00080 39 O 0.00538 0.01139 0.00697 40 O -0.08332 0.00082 -0.01814 41 O 0.00142 0.02863 0.01107 42 O -0.03188 -0.00476 0.02934 43 O -0.00042 0.00182 1.42977 44 O -0.00079 0.00279 1.42564 45 O -0.00133 0.00352 1.41391 46 Ru -0.00021 0.00099 1.64694 47 Ru 0.00396 0.00467 -2.38881 48 Ru 0.00299 -0.03924 -0.11148 49 Ru -0.00688 -0.02185 -0.14432 50 Ru -0.00156 0.01018 -0.00409 51 Ru -0.01327 -0.01498 -0.01980 52 Ru -0.04071 0.02040 -0.00247 53 Ru -0.00605 -0.00592 -0.05480 54 Ru -0.00012 0.00313 1.62286 55 Ru 0.00366 0.00969 -2.35096 56 Ru 0.00788 -0.15318 0.04058 57 Ru 0.00162 -0.00838 -0.28505 58 Ru 0.01350 0.00493 -0.00051 59 Ru 0.00993 0.00684 -0.00370 60 Ru -0.01914 0.00907 0.02271 61 Ru 0.00027 -0.00408 1.63066 62 Ru 0.00390 -0.01492 -2.38324 63 Ru 0.00433 0.08762 0.06489 64 Ru -0.00499 0.09252 -0.18140 65 Ru 0.00976 0.00986 0.00142 66 Ru -0.00231 0.00643 -0.01759 67 O -0.03363 0.03383 -0.00343 68 O -0.05566 -0.02101 0.02578 69 Ti 0.00957 -0.00520 -0.01009 70 Ti 0.00800 0.02789 -0.00543 71 Ti -0.01347 -0.03270 -0.01623 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru 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 3.206514 -0.017418 20.155932 ( 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 0.017036 -0.004482 23.487105 ( 0.0000, 0.0000, 0.0000) 9 O 3.217931 -0.025556 22.831826 ( 0.0000, 0.0000, 0.0000) 10 O 1.253048 1.529054 21.455472 ( 0.0000, 0.0000, 0.0000) 11 O 5.171130 1.532316 21.465348 ( 0.0000, 0.0000, 0.0000) 12 O 0.026729 0.056240 26.091473 ( 0.0000, 0.0000, 0.0000) 13 O 4.482351 1.621152 24.767137 ( 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 3.207291 3.069145 20.162452 ( 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 0.045865 3.160072 23.435551 ( 0.0000, 0.0000, 0.0000) 23 O 3.209927 3.115752 22.685481 ( 0.0000, 0.0000, 0.0000) 24 O 1.278224 4.629976 21.365215 ( 0.0000, 0.0000, 0.0000) 25 O 5.143987 4.630161 21.381615 ( 0.0000, 0.0000, 0.0000) 26 O 0.086158 3.225388 25.743354 ( 0.0000, 0.0000, 0.0000) 27 O 3.299612 4.671643 25.232976 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205250 6.229491 20.165745 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.043533 5.982660 23.352255 ( 0.0000, 0.0000, 0.0000) 37 O 3.212114 6.176837 22.690642 ( 0.0000, 0.0000, 0.0000) 38 O 1.254530 7.752948 21.456700 ( 0.0000, 0.0000, 0.0000) 39 O 5.168221 7.749091 21.466360 ( 0.0000, 0.0000, 0.0000) 40 O 0.108576 6.190065 25.958131 ( 0.0000, 0.0000, 0.0000) 41 O 4.509730 7.674463 24.757826 ( 0.0000, 0.0000, 0.0000) 42 O 1.949575 7.724624 24.759486 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013385 -0.021992 21.494276 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.212959 1.485840 21.413034 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.236283 0.008332 24.848792 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.039798 1.577259 24.735804 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.014979 3.093233 21.448092 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209858 4.644368 21.342340 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.087845 4.762802 24.761264 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.012895 6.177919 21.435485 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211028 7.802675 21.420890 ( 0.0000, 0.0000, 0.0000) 67 O 3.266102 -0.072084 26.558619 ( 0.0000, 0.0000, 0.0000) 68 O 1.992294 1.597516 24.778559 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.208240 6.379247 24.496082 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.228371 2.974654 24.495187 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.025652 7.952404 25.072623 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:29:10 -3.13 +inf -524.822705 2 1 iter: 2 09:30:03 -3.01 -2.89 -526.804813 3 1 iter: 3 09:30:56 -3.22 -1.94 -524.809724 3 1 iter: 4 09:31:49 -4.11 -3.24 -524.801219 3 1 iter: 5 09:32:42 -4.78 -3.53 -524.797674 3 1 iter: 6 09:33:35 -5.03 -3.67 -524.796670 2 1 iter: 7 09:34:27 -5.46 -3.82 -524.796422 2 1 iter: 8 09:35:20 -5.76 -3.88 -524.795788 2 1 iter: 9 09:36:13 -5.75 -3.87 -524.796278 3 1 iter: 10 09:37:06 -5.91 -3.87 -524.795695 3 1 iter: 11 09:37:59 -6.29 -4.06 -524.795452 2 1 iter: 12 09:38:52 -6.34 -4.01 -524.795856 2 1 iter: 13 09:39:45 -6.45 -4.27 -524.795614 2 1 iter: 14 09:40:37 -6.59 -4.32 -524.795670 2 1 iter: 15 09:41:30 -6.85 -4.41 -524.795838 2 1 iter: 16 09:42:23 -7.33 -4.36 -524.795717 2 1 iter: 17 09:43:16 -7.25 -4.61 -524.795691 2 1 iter: 18 09:44:09 -7.56 -4.65 -524.795851 2 1 Converged after 18 iterations. Dipole moment: (-82.176390, -40.723683, -0.193667) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +432.378703 Potential: -589.682790 External: +0.000000 XC: -390.371564 Entropy (-ST): -1.598151 Local: +23.678875 -------------------------- Free energy: -525.594927 Extrapolated: -524.795851 Dipole-layer corrected work functions: 5.683719, 6.271287 eV Fermi level: -5.97750 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11500 0.53212 0 329 -6.07002 0.47740 0 330 -5.99304 0.35918 0 331 -5.90222 0.21347 1 328 -6.07778 0.48774 1 329 -5.99268 0.35859 1 330 -5.97182 0.32387 1 331 -5.90806 0.22203 No gap Forces in eV/Ang: 0 O -0.00017 -0.00372 -0.36076 1 O -0.00243 0.00793 0.54594 2 O -0.45112 0.00232 -0.66271 3 O 0.45029 0.00248 -0.66390 4 O -0.01062 0.01370 0.01206 5 O 0.01979 -0.05856 0.80593 6 O 0.00865 -0.01102 -0.05468 7 O -0.00363 -0.01117 -0.03592 8 O 0.00319 0.01872 0.01115 9 O 0.01074 -0.00817 0.00822 10 O -0.00505 0.00332 -0.00938 11 O -0.01091 -0.00369 0.00745 12 O -0.01427 0.01122 0.04631 13 O 0.00967 -0.02103 0.01583 14 O -0.00000 -0.00229 -0.30780 15 O -0.00328 0.02062 0.47695 16 O -0.45250 0.00020 -0.66516 17 O 0.45203 0.00013 -0.66598 18 O -0.00214 -0.00870 0.01076 19 O 0.00895 -0.17795 0.37790 20 O -0.03078 -0.00210 0.00642 21 O 0.03416 -0.00416 0.01936 22 O -0.02389 0.02431 -0.00018 23 O -0.00753 0.03151 -0.07266 24 O -0.02973 -0.00992 0.00297 25 O 0.02180 -0.00634 0.01185 26 O -0.05079 0.02878 0.04181 27 O -0.02656 -0.01084 -0.07269 28 O -0.00009 -0.02002 -0.35296 29 O -0.00213 -0.00942 0.46068 30 O -0.44527 -0.00306 -0.66500 31 O 0.44467 -0.00327 -0.66608 32 O 0.00303 -0.01341 -0.00660 33 O 0.00784 0.02470 0.39847 34 O 0.01778 -0.01698 -0.06303 35 O -0.01363 -0.01438 -0.04608 36 O -0.03027 0.01065 -0.02816 37 O 0.00059 -0.00404 -0.01249 38 O -0.01436 -0.00434 0.00717 39 O 0.00906 -0.00935 0.01597 40 O -0.08949 0.01365 -0.02852 41 O -0.00072 0.01050 0.01167 42 O -0.00352 0.03084 0.00608 43 O -0.00039 0.00140 1.42713 44 O -0.00075 0.00296 1.42238 45 O -0.00123 0.00372 1.41111 46 Ru -0.00018 0.00107 1.64644 47 Ru 0.00390 0.00515 -2.39408 48 Ru 0.00448 -0.04314 -0.12800 49 Ru -0.00695 -0.02220 -0.14512 50 Ru 0.00156 0.00529 -0.00598 51 Ru -0.01543 0.00583 -0.01049 52 Ru -0.05975 0.02061 -0.00479 53 Ru -0.00358 -0.01336 -0.07318 54 Ru -0.00005 0.00283 1.62219 55 Ru 0.00369 0.00882 -2.35563 56 Ru 0.00758 -0.15314 0.04169 57 Ru 0.00080 -0.00987 -0.28665 58 Ru 0.01349 0.00666 0.00587 59 Ru 0.01158 -0.00008 0.01055 60 Ru -0.02506 0.01664 0.00292 61 Ru 0.00026 -0.00375 1.62992 62 Ru 0.00387 -0.01478 -2.38854 63 Ru 0.00383 0.09031 0.06905 64 Ru -0.00523 0.09426 -0.18201 65 Ru 0.00869 0.00766 0.01592 66 Ru 0.00082 -0.00064 -0.00179 67 O -0.02507 0.03647 -0.02768 68 O -0.05429 -0.05724 0.02467 69 Ti 0.00893 -0.03798 0.01402 70 Ti 0.00580 0.04790 0.02242 71 Ti 0.00289 -0.04085 -0.02386 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru 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 3.206904 -0.018301 20.155870 ( 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 0.016822 -0.005213 23.487934 ( 0.0000, 0.0000, 0.0000) 9 O 3.217222 -0.025422 22.833468 ( 0.0000, 0.0000, 0.0000) 10 O 1.253200 1.528437 21.455636 ( 0.0000, 0.0000, 0.0000) 11 O 5.171050 1.531298 21.464604 ( 0.0000, 0.0000, 0.0000) 12 O 0.026174 0.056322 26.092111 ( 0.0000, 0.0000, 0.0000) 13 O 4.481341 1.621741 24.769062 ( 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 3.207318 3.068668 20.163495 ( 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 0.042716 3.160038 23.436470 ( 0.0000, 0.0000, 0.0000) 23 O 3.209565 3.115147 22.685455 ( 0.0000, 0.0000, 0.0000) 24 O 1.278729 4.630301 21.367690 ( 0.0000, 0.0000, 0.0000) 25 O 5.144847 4.629539 21.381296 ( 0.0000, 0.0000, 0.0000) 26 O 0.080149 3.226939 25.743652 ( 0.0000, 0.0000, 0.0000) 27 O 3.298592 4.672172 25.229285 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205460 6.230009 20.166743 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.040511 5.983183 23.352728 ( 0.0000, 0.0000, 0.0000) 37 O 3.213816 6.177033 22.691898 ( 0.0000, 0.0000, 0.0000) 38 O 1.255113 7.753079 21.456702 ( 0.0000, 0.0000, 0.0000) 39 O 5.168625 7.749892 21.465756 ( 0.0000, 0.0000, 0.0000) 40 O 0.100734 6.190222 25.957532 ( 0.0000, 0.0000, 0.0000) 41 O 4.508858 7.678327 24.759320 ( 0.0000, 0.0000, 0.0000) 42 O 1.947308 7.722728 24.762775 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013729 -0.021923 21.494172 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.212952 1.484211 21.412757 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.233361 0.010037 24.850812 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.037854 1.577620 24.735704 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.015488 3.092946 21.448468 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210710 4.644414 21.342654 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.081840 4.763482 24.762728 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.013327 6.178164 21.435525 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.211491 7.802790 21.420825 ( 0.0000, 0.0000, 0.0000) 67 O 3.264256 -0.069299 26.560468 ( 0.0000, 0.0000, 0.0000) 68 O 1.989422 1.599906 24.781095 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.209696 6.381784 24.495930 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.228638 2.975194 24.494482 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.023698 7.953655 25.072137 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:46:10 -3.04 +inf -525.039069 3 1 iter: 2 09:47:03 -2.05 -2.38 -547.218637 3 1 iter: 3 09:47:56 -2.33 -1.49 -524.904245 4 1 iter: 4 09:48:49 -2.94 -2.63 -524.818415 3 1 iter: 5 09:49:42 -3.51 -3.03 -524.802896 3 1 iter: 6 09:50:35 -3.91 -3.42 -524.799828 3 1 iter: 7 09:51:27 -4.38 -3.70 -524.798500 3 1 iter: 8 09:52:21 -4.72 -3.73 -524.798176 2 1 iter: 9 09:53:13 -4.92 -3.75 -524.797169 2 1 iter: 10 09:54:06 -5.40 -3.98 -524.797581 2 1 iter: 11 09:54:59 -5.60 -4.01 -524.797251 2 1 iter: 12 09:55:52 -5.76 -4.07 -524.797298 2 1 iter: 13 09:56:45 -5.89 -4.23 -524.797113 2 1 iter: 14 09:57:38 -6.29 -4.46 -524.797209 2 1 iter: 15 09:58:31 -6.45 -4.43 -524.797020 2 1 iter: 16 09:59:23 -6.78 -4.30 -524.797174 2 1 iter: 17 10:00:16 -6.97 -4.61 -524.797039 2 1 iter: 18 10:01:09 -7.17 -4.51 -524.797143 2 1 iter: 19 10:02:02 -7.35 -4.72 -524.797125 2 1 iter: 20 10:02:55 -7.59 -4.71 -524.797204 2 1 Converged after 20 iterations. Dipole moment: (-81.220170, -40.950311, -0.193467) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +432.496709 Potential: -589.770172 External: +0.000000 XC: -390.397232 Entropy (-ST): -1.598624 Local: +23.672803 -------------------------- Free energy: -525.596516 Extrapolated: -524.797204 Dipole-layer corrected work functions: 5.683251, 6.270212 eV Fermi level: -5.97673 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11413 0.53201 0 329 -6.06957 0.47783 0 330 -5.99237 0.35935 0 331 -5.90136 0.21334 1 328 -6.07733 0.48815 1 329 -5.99206 0.35883 1 330 -5.97123 0.32416 1 331 -5.90742 0.22222 No gap Forces in eV/Ang: 0 O -0.00002 -0.00364 -0.36035 1 O -0.00274 0.00832 0.54562 2 O -0.45117 0.00211 -0.66268 3 O 0.45027 0.00225 -0.66388 4 O -0.01461 0.01112 -0.00234 5 O 0.02156 -0.05856 0.80294 6 O 0.00819 -0.01106 -0.05389 7 O -0.00315 -0.01129 -0.03465 8 O 0.00402 0.02449 0.00219 9 O 0.00882 -0.00947 0.00253 10 O -0.00707 0.01111 -0.00833 11 O -0.00580 0.00774 0.01104 12 O -0.01690 0.01816 0.04652 13 O -0.01017 -0.03752 0.00308 14 O 0.00004 -0.00246 -0.30766 15 O -0.00321 0.02037 0.47726 16 O -0.45256 0.00026 -0.66513 17 O 0.45202 0.00020 -0.66600 18 O -0.00122 -0.00256 -0.01059 19 O 0.01380 -0.17761 0.38218 20 O -0.03140 -0.00235 0.00745 21 O 0.03505 -0.00422 0.02108 22 O -0.00877 0.02445 -0.00606 23 O -0.00401 0.02371 -0.08511 24 O -0.03084 -0.01178 -0.01093 25 O 0.01980 0.00194 0.00875 26 O -0.05186 -0.00250 0.04789 27 O -0.03862 -0.00507 -0.03903 28 O 0.00006 -0.01970 -0.35265 29 O -0.00199 -0.00933 0.46167 30 O -0.44530 -0.00294 -0.66498 31 O 0.44462 -0.00312 -0.66613 32 O 0.00600 -0.01805 -0.02461 33 O 0.01160 0.02442 0.40173 34 O 0.01774 -0.01727 -0.06308 35 O -0.01333 -0.01491 -0.04540 36 O -0.01973 0.00635 -0.02697 37 O -0.00503 0.00276 -0.03591 38 O -0.01884 -0.00440 0.00955 39 O 0.00715 -0.01631 0.01850 40 O -0.06437 0.02388 -0.01039 41 O -0.00888 0.00636 -0.00104 42 O 0.02584 0.03181 -0.00382 43 O -0.00049 0.00132 1.43030 44 O -0.00069 0.00273 1.42552 45 O -0.00113 0.00419 1.41436 46 Ru -0.00009 0.00107 1.64748 47 Ru 0.00398 0.00458 -2.39127 48 Ru 0.00602 -0.04624 -0.13050 49 Ru -0.00791 -0.02187 -0.14355 50 Ru -0.00175 -0.00292 -0.00719 51 Ru -0.01179 0.02610 0.00586 52 Ru -0.04329 0.01568 -0.01912 53 Ru -0.00085 -0.00248 -0.04857 54 Ru 0.00009 0.00231 1.62328 55 Ru 0.00364 0.00857 -2.35185 56 Ru 0.00762 -0.15361 0.05102 57 Ru -0.00132 -0.01093 -0.28483 58 Ru 0.00496 0.00270 0.00327 59 Ru 0.00372 -0.00551 0.01638 60 Ru -0.01158 0.01631 -0.02738 61 Ru 0.00034 -0.00321 1.63088 62 Ru 0.00396 -0.01398 -2.38611 63 Ru 0.00330 0.09309 0.07388 64 Ru -0.00628 0.09467 -0.18086 65 Ru 0.00701 0.00460 0.01837 66 Ru 0.00313 -0.00201 0.01093 67 O -0.01776 0.02321 -0.02171 68 O -0.02762 -0.04272 0.00349 69 Ti -0.01844 -0.04683 0.03018 70 Ti -0.02466 0.02970 0.02583 71 Ti 0.01174 -0.02152 -0.01933 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru 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 3.207088 -0.019287 20.155677 ( 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 0.016704 -0.005505 23.489520 ( 0.0000, 0.0000, 0.0000) 9 O 3.216563 -0.025123 22.835871 ( 0.0000, 0.0000, 0.0000) 10 O 1.253299 1.527984 21.456639 ( 0.0000, 0.0000, 0.0000) 11 O 5.171514 1.530350 21.464445 ( 0.0000, 0.0000, 0.0000) 12 O 0.025780 0.058125 26.095066 ( 0.0000, 0.0000, 0.0000) 13 O 4.479592 1.621465 24.771729 ( 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 3.207462 3.068106 20.163986 ( 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 0.039256 3.160500 23.437484 ( 0.0000, 0.0000, 0.0000) 23 O 3.209494 3.114339 22.684207 ( 0.0000, 0.0000, 0.0000) 24 O 1.279083 4.629961 21.369948 ( 0.0000, 0.0000, 0.0000) 25 O 5.145793 4.628966 21.380966 ( 0.0000, 0.0000, 0.0000) 26 O 0.072881 3.228131 25.745165 ( 0.0000, 0.0000, 0.0000) 27 O 3.292185 4.673109 25.228633 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205916 6.229874 20.167158 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.036872 5.983039 23.352533 ( 0.0000, 0.0000, 0.0000) 37 O 3.215718 6.177258 22.693239 ( 0.0000, 0.0000, 0.0000) 38 O 1.255756 7.752839 21.457321 ( 0.0000, 0.0000, 0.0000) 39 O 5.169318 7.749815 21.465377 ( 0.0000, 0.0000, 0.0000) 40 O 0.092539 6.190780 25.957140 ( 0.0000, 0.0000, 0.0000) 41 O 4.508018 7.682707 24.760652 ( 0.0000, 0.0000, 0.0000) 42 O 1.946086 7.721626 24.766056 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.014334 -0.022428 21.494221 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.213088 1.482946 21.412934 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.230601 0.011934 24.852785 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.036082 1.578442 24.735779 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.016071 3.092581 21.448971 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.211543 4.644152 21.343310 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.074998 4.764454 24.763641 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.014020 6.178019 21.436017 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.212300 7.802773 21.421470 ( 0.0000, 0.0000, 0.0000) 67 O 3.263189 -0.067206 26.562534 ( 0.0000, 0.0000, 0.0000) 68 O 1.987227 1.602475 24.784315 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.210312 6.383499 24.497193 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.228246 2.976770 24.494673 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.022106 7.956492 25.072451 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:04:57 -2.99 +inf -524.809133 3 1 iter: 2 10:05:50 -3.18 -3.01 -525.995997 3 1 iter: 3 10:06:43 -3.52 -2.06 -524.814772 3 1 iter: 4 10:07:35 -4.00 -3.11 -524.799164 3 1 iter: 5 10:08:28 -4.65 -3.65 -524.799383 3 1 iter: 6 10:09:21 -5.20 -3.86 -524.799258 3 1 iter: 7 10:10:14 -5.25 -3.81 -524.797943 3 1 iter: 8 10:11:07 -5.70 -3.81 -524.799110 3 1 iter: 9 10:12:00 -5.81 -4.03 -524.798664 2 1 iter: 10 10:12:53 -6.00 -4.10 -524.798532 2 1 iter: 11 10:13:46 -6.12 -3.99 -524.799173 2 1 iter: 12 10:14:38 -6.63 -4.12 -524.798908 2 1 iter: 13 10:15:31 -6.82 -4.55 -524.798853 2 1 iter: 14 10:16:24 -7.16 -4.59 -524.798861 2 1 iter: 15 10:17:17 -7.36 -4.60 -524.798899 2 1 iter: 16 10:18:10 -7.52 -4.70 -524.798772 2 1 Converged after 16 iterations. Dipole moment: (-80.149842, -41.222221, -0.194266) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +432.266912 Potential: -589.591714 External: +0.000000 XC: -390.345897 Entropy (-ST): -1.598937 Local: +23.671395 -------------------------- Free energy: -525.598241 Extrapolated: -524.798772 Dipole-layer corrected work functions: 5.682668, 6.272054 eV Fermi level: -5.97736 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11447 0.53171 0 329 -6.07072 0.47853 0 330 -5.99320 0.35967 0 331 -5.90208 0.21348 1 328 -6.07848 0.48883 1 329 -5.99314 0.35958 1 330 -5.97205 0.32448 1 331 -5.90822 0.22248 No gap Forces in eV/Ang: 0 O 0.00023 -0.00358 -0.35839 1 O -0.00281 0.00848 0.54834 2 O -0.45066 0.00234 -0.66179 3 O 0.44966 0.00246 -0.66301 4 O -0.01591 0.01256 -0.00069 5 O 0.02489 -0.05989 0.80463 6 O 0.00811 -0.01130 -0.05236 7 O -0.00320 -0.01141 -0.03201 8 O 0.01088 0.02540 -0.00631 9 O 0.00510 -0.01296 -0.01734 10 O -0.00491 0.01160 -0.01325 11 O -0.00870 0.01159 0.01498 12 O -0.02196 0.00543 0.02078 13 O -0.01935 -0.01177 -0.01628 14 O 0.00014 -0.00306 -0.30622 15 O -0.00317 0.02128 0.48015 16 O -0.45197 0.00041 -0.66414 17 O 0.45130 0.00034 -0.66505 18 O -0.00159 0.00276 -0.01412 19 O 0.01950 -0.17879 0.38721 20 O -0.03137 -0.00281 0.00852 21 O 0.03523 -0.00427 0.02412 22 O -0.00193 0.01844 -0.00543 23 O -0.00102 0.01996 -0.03999 24 O -0.02106 -0.00663 -0.01843 25 O 0.01498 0.00303 0.00692 26 O -0.05310 -0.00627 0.04135 27 O -0.03664 0.00250 -0.02548 28 O 0.00023 -0.01982 -0.35121 29 O -0.00203 -0.01016 0.46505 30 O -0.44471 -0.00332 -0.66409 31 O 0.44396 -0.00344 -0.66527 32 O 0.00357 -0.01527 -0.01839 33 O 0.01792 0.02283 0.40838 34 O 0.01842 -0.01797 -0.06311 35 O -0.01396 -0.01620 -0.04403 36 O -0.00517 0.00308 -0.01273 37 O -0.01362 0.00171 -0.03127 38 O -0.01531 -0.00466 0.00974 39 O 0.00199 -0.01195 0.02410 40 O -0.04331 0.02356 -0.00436 41 O -0.02214 -0.00901 -0.00507 42 O 0.01801 0.02482 0.00331 43 O -0.00054 0.00126 1.43126 44 O -0.00063 0.00371 1.42608 45 O -0.00105 0.00368 1.41500 46 Ru -0.00000 0.00093 1.64736 47 Ru 0.00403 0.00519 -2.38543 48 Ru 0.00632 -0.04904 -0.13117 49 Ru -0.00868 -0.01966 -0.13872 50 Ru -0.00647 -0.00116 -0.00244 51 Ru -0.00684 0.02688 0.00906 52 Ru -0.02408 0.00140 -0.00408 53 Ru -0.01110 0.00173 -0.01253 54 Ru 0.00021 0.00295 1.62316 55 Ru 0.00374 0.00838 -2.34714 56 Ru 0.00733 -0.15393 0.05755 57 Ru -0.00329 -0.01057 -0.27991 58 Ru -0.00517 0.00024 0.00199 59 Ru -0.00275 0.00025 0.01238 60 Ru -0.02013 0.00944 -0.02447 61 Ru 0.00043 -0.00374 1.63061 62 Ru 0.00402 -0.01447 -2.38077 63 Ru 0.00282 0.09402 0.07889 64 Ru -0.00724 0.09322 -0.17696 65 Ru 0.00279 0.00344 0.00890 66 Ru 0.00026 -0.00217 0.01511 67 O -0.02214 0.01046 -0.03006 68 O -0.01760 -0.02266 -0.02227 69 Ti -0.00944 -0.02990 0.01793 70 Ti -0.02968 -0.00098 -0.00587 71 Ti 0.01646 0.00150 0.00494 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru 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 3.207288 -0.021138 20.155644 ( 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 0.016967 -0.006055 23.493091 ( 0.0000, 0.0000, 0.0000) 9 O 3.215724 -0.025205 22.839262 ( 0.0000, 0.0000, 0.0000) 10 O 1.253667 1.527085 21.458216 ( 0.0000, 0.0000, 0.0000) 11 O 5.172029 1.528476 21.464514 ( 0.0000, 0.0000, 0.0000) 12 O 0.024776 0.061321 26.100899 ( 0.0000, 0.0000, 0.0000) 13 O 4.475944 1.621895 24.775625 ( 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 3.207815 3.067232 20.164960 ( 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 0.032541 3.160982 23.439794 ( 0.0000, 0.0000, 0.0000) 23 O 3.209540 3.113371 22.683547 ( 0.0000, 0.0000, 0.0000) 24 O 1.279802 4.629295 21.373525 ( 0.0000, 0.0000, 0.0000) 25 O 5.147926 4.627678 21.380138 ( 0.0000, 0.0000, 0.0000) 26 O 0.057906 3.231096 25.748949 ( 0.0000, 0.0000, 0.0000) 27 O 3.277640 4.675390 25.227752 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.206842 6.229639 20.168193 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.030188 5.982550 23.351922 ( 0.0000, 0.0000, 0.0000) 37 O 3.219108 6.177232 22.696153 ( 0.0000, 0.0000, 0.0000) 38 O 1.256765 7.752373 21.458824 ( 0.0000, 0.0000, 0.0000) 39 O 5.170647 7.749989 21.465593 ( 0.0000, 0.0000, 0.0000) 40 O 0.076360 6.192828 25.956787 ( 0.0000, 0.0000, 0.0000) 41 O 4.505854 7.690258 24.762835 ( 0.0000, 0.0000, 0.0000) 42 O 1.943772 7.719692 24.772335 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.015310 -0.023255 21.494964 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.213436 1.481096 21.413804 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.225689 0.015243 24.857048 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.032446 1.580358 24.737156 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.017036 3.091596 21.450005 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213138 4.643715 21.345101 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.059966 4.766953 24.765361 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.015428 6.177742 21.436329 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.213781 7.802565 21.423368 ( 0.0000, 0.0000, 0.0000) 67 O 3.260797 -0.063537 26.566366 ( 0.0000, 0.0000, 0.0000) 68 O 1.982999 1.607019 24.789163 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.211259 6.386814 24.499952 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.226355 2.979596 24.495278 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.019283 7.962760 25.073179 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:20:12 -2.36 +inf -525.100694 3 1 iter: 2 10:21:05 -1.96 -2.36 -548.271494 4 1 iter: 3 10:21:57 -2.21 -1.45 -524.954283 4 1 iter: 4 10:22:51 -3.01 -2.56 -524.834663 3 1 iter: 5 10:23:43 -3.49 -2.94 -524.818480 3 1 iter: 6 10:24:36 -3.81 -2.97 -524.805620 3 1 iter: 7 10:25:29 -4.19 -3.46 -524.802745 3 1 iter: 8 10:26:22 -4.76 -3.56 -524.803126 3 1 iter: 9 10:27:15 -4.74 -3.39 -524.803611 3 1 iter: 10 10:28:08 -5.09 -3.45 -524.801035 3 1 iter: 11 10:29:00 -5.40 -3.74 -524.800746 3 1 iter: 12 10:29:53 -5.58 -3.83 -524.801207 2 1 iter: 13 10:30:46 -5.81 -3.97 -524.800881 2 1 iter: 14 10:31:39 -5.94 -4.14 -524.800735 2 1 iter: 15 10:32:32 -6.15 -4.19 -524.801109 2 1 iter: 16 10:33:24 -6.62 -4.13 -524.800922 2 1 iter: 17 10:34:17 -6.89 -4.36 -524.800818 2 1 iter: 18 10:35:10 -7.06 -4.40 -524.800928 2 1 iter: 19 10:36:03 -6.88 -4.45 -524.800933 2 1 iter: 20 10:36:56 -6.87 -4.60 -524.800819 2 1 iter: 21 10:37:48 -7.35 -4.39 -524.800931 2 1 iter: 22 10:38:41 -7.54 -4.72 -524.800904 2 1 Converged after 22 iterations. Dipole moment: (-77.821533, -41.624178, -0.194842) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +431.750670 Potential: -589.162211 External: +0.000000 XC: -390.249520 Entropy (-ST): -1.600072 Local: +23.660192 -------------------------- Free energy: -525.600940 Extrapolated: -524.800904 Dipole-layer corrected work functions: 5.683075, 6.274209 eV Fermi level: -5.97864 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11627 0.53226 0 329 -6.07175 0.47820 0 330 -5.99467 0.35999 0 331 -5.90339 0.21351 1 328 -6.07953 0.48853 1 329 -5.99455 0.35980 1 330 -5.97358 0.32490 1 331 -5.90937 0.22228 No gap Forces in eV/Ang: 0 O 0.00066 -0.00325 -0.35997 1 O -0.00285 0.00923 0.54917 2 O -0.45078 0.00211 -0.66234 3 O 0.44964 0.00218 -0.66363 4 O -0.01565 0.01800 0.00283 5 O 0.02796 -0.06333 0.80861 6 O 0.00754 -0.01201 -0.05251 7 O -0.00219 -0.01181 -0.03158 8 O 0.01918 0.02486 -0.00065 9 O -0.00026 -0.01431 -0.02630 10 O -0.00293 0.01691 -0.01874 11 O -0.00771 0.02254 0.01702 12 O -0.03780 0.00887 0.00521 13 O -0.02971 -0.00419 -0.02927 14 O 0.00036 -0.00485 -0.30718 15 O -0.00309 0.02097 0.48153 16 O -0.45206 0.00042 -0.66463 17 O 0.45119 0.00032 -0.66574 18 O 0.00055 0.01088 -0.01839 19 O 0.02696 -0.18294 0.39339 20 O -0.03138 -0.00336 0.00784 21 O 0.03656 -0.00416 0.02474 22 O 0.00493 0.02116 -0.00609 23 O -0.00030 0.01660 -0.01580 24 O -0.01067 -0.00535 -0.02641 25 O 0.00203 0.01137 0.00552 26 O -0.01102 0.00713 -0.00163 27 O -0.01962 0.04023 0.01460 28 O 0.00046 -0.01955 -0.35167 29 O -0.00217 -0.01012 0.46699 30 O -0.44478 -0.00315 -0.66464 31 O 0.44391 -0.00315 -0.66595 32 O 0.00395 -0.01255 -0.01751 33 O 0.02601 0.02296 0.40993 34 O 0.01891 -0.01880 -0.06462 35 O -0.01365 -0.01800 -0.04476 36 O 0.00876 -0.01170 -0.00306 37 O -0.03028 0.00381 -0.03378 38 O -0.01246 -0.00348 0.00446 39 O -0.00414 -0.01326 0.02559 40 O -0.06525 0.02306 0.00794 41 O -0.03707 0.01105 0.01100 42 O 0.01033 0.01512 0.01602 43 O -0.00060 0.00156 1.42867 44 O -0.00052 0.00338 1.42355 45 O -0.00088 0.00439 1.41274 46 Ru 0.00021 0.00114 1.64639 47 Ru 0.00408 0.00479 -2.38881 48 Ru 0.00719 -0.05482 -0.13073 49 Ru -0.01104 -0.01711 -0.13716 50 Ru -0.01472 0.00155 -0.01061 51 Ru -0.00061 0.03726 0.00149 52 Ru 0.02726 -0.01550 -0.02373 53 Ru -0.03752 0.01349 0.04308 54 Ru 0.00045 0.00221 1.62203 55 Ru 0.00390 0.00770 -2.34928 56 Ru 0.00824 -0.15508 0.06632 57 Ru -0.00865 -0.01110 -0.27967 58 Ru -0.01926 0.00190 -0.00151 59 Ru -0.00683 -0.00005 -0.00625 60 Ru -0.01714 -0.00920 -0.01546 61 Ru 0.00060 -0.00320 1.62892 62 Ru 0.00413 -0.01359 -2.38421 63 Ru 0.00411 0.09573 0.08853 64 Ru -0.01037 0.09357 -0.17639 65 Ru -0.01352 -0.00130 0.00836 66 Ru 0.00063 -0.00850 0.00962 67 O -0.02348 -0.01828 -0.01306 68 O 0.00064 0.00044 -0.03902 69 Ti -0.01210 -0.01681 0.00102 70 Ti -0.04678 -0.03766 -0.01792 71 Ti 0.00769 0.00859 0.02973 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru 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 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 3.207375 -0.023740 20.155194 ( 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 0.017883 -0.006786 23.499180 ( 0.0000, 0.0000, 0.0000) 9 O 3.214017 -0.025503 22.843778 ( 0.0000, 0.0000, 0.0000) 10 O 1.254050 1.525977 21.459877 ( 0.0000, 0.0000, 0.0000) 11 O 5.172640 1.526041 21.464534 ( 0.0000, 0.0000, 0.0000) 12 O 0.022714 0.066601 26.109986 ( 0.0000, 0.0000, 0.0000) 13 O 4.470195 1.622521 24.780021 ( 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 3.208284 3.066315 20.165741 ( 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 0.023751 3.161659 23.442832 ( 0.0000, 0.0000, 0.0000) 23 O 3.209776 3.111876 22.681807 ( 0.0000, 0.0000, 0.0000) 24 O 1.280780 4.628337 21.377546 ( 0.0000, 0.0000, 0.0000) 25 O 5.150700 4.626208 21.378555 ( 0.0000, 0.0000, 0.0000) 26 O 0.037989 3.235792 25.753796 ( 0.0000, 0.0000, 0.0000) 27 O 3.254290 4.679604 25.227988 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.208181 6.229704 20.169370 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.021760 5.981280 23.350729 ( 0.0000, 0.0000, 0.0000) 37 O 3.223523 6.177446 22.699764 ( 0.0000, 0.0000, 0.0000) 38 O 1.257904 7.751880 21.460916 ( 0.0000, 0.0000, 0.0000) 39 O 5.172290 7.750291 21.466319 ( 0.0000, 0.0000, 0.0000) 40 O 0.052652 6.195617 25.957308 ( 0.0000, 0.0000, 0.0000) 41 O 4.502086 7.701525 24.765807 ( 0.0000, 0.0000, 0.0000) 42 O 1.940469 7.716741 24.781998 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.016332 -0.024396 21.496326 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.213896 1.478944 21.414494 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.219913 0.019415 24.862565 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.026779 1.583629 24.740877 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.017958 3.090235 21.451125 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.215192 4.643233 21.347060 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.038708 4.770402 24.767458 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.017012 6.177369 21.436608 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.215712 7.802370 21.426261 ( 0.0000, 0.0000, 0.0000) 67 O 3.256713 -0.059331 26.572037 ( 0.0000, 0.0000, 0.0000) 68 O 1.977681 1.613785 24.795217 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.212069 6.391162 24.503826 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.222693 2.983258 24.495383 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.015007 7.971958 25.075682 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:40:44 -2.07 +inf -525.043275 3 1 iter: 2 10:41:37 -2.02 -2.41 -544.056886 4 1 iter: 3 10:42:30 -2.25 -1.49 -524.884355 4 1 iter: 4 10:43:22 -3.13 -2.74 -524.831015 3 1 iter: 5 10:44:15 -3.48 -2.93 -524.809165 3 1 iter: 6 10:45:08 -3.90 -3.27 -524.807934 3 1 iter: 7 10:46:01 -4.39 -3.37 -524.805191 3 1 iter: 8 10:46:54 -4.73 -3.46 -524.805623 3 1 iter: 9 10:47:47 -4.67 -3.32 -524.806771 3 1 iter: 10 10:48:40 -4.91 -3.35 -524.803389 3 1 iter: 11 10:49:32 -5.31 -3.50 -524.802840 3 1 iter: 12 10:50:25 -5.49 -3.78 -524.803676 2 1 iter: 13 10:51:18 -5.69 -3.82 -524.802675 3 1 iter: 14 10:52:11 -5.94 -3.93 -524.803081 2 1 iter: 15 10:53:04 -6.09 -4.17 -524.803299 2 1 iter: 16 10:53:57 -6.35 -4.08 -524.803020 3 1 iter: 17 10:54:50 -6.37 -3.86 -524.803042 3 1 iter: 18 10:55:43 -6.58 -4.32 -524.803327 2 1 iter: 19 10:56:35 -6.69 -4.20 -524.802996 2 1 iter: 20 10:57:28 -6.90 -4.36 -524.803103 2 1 iter: 21 10:58:21 -6.97 -4.50 -524.803131 2 1 iter: 22 10:59:14 -6.94 -4.59 -524.803047 2 1 iter: 23 11:00:07 -7.12 -4.57 -524.803024 2 1 iter: 24 11:00:59 -7.31 -4.65 -524.803187 2 1 iter: 25 11:01:52 -7.38 -4.48 -524.803019 2 1 iter: 26 11:02:45 -7.79 -4.86 -524.803044 2 1 Converged after 26 iterations. Dipole moment: (-74.169943, -42.093676, -0.196355) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +430.951740 Potential: -588.504329 External: +0.000000 XC: -390.089020 Entropy (-ST): -1.601897 Local: +23.639514 -------------------------- Free energy: -525.603992 Extrapolated: -524.803044 Dipole-layer corrected work functions: 5.683442, 6.279167 eV Fermi level: -5.98130 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.12020 0.53361 0 329 -6.07412 0.47780 0 330 -5.99756 0.36037 0 331 -5.90612 0.21361 1 328 -6.08189 0.48814 1 329 -5.99739 0.36008 1 330 -5.97657 0.32545 1 331 -5.91184 0.22201 No gap Forces in eV/Ang: 0 O 0.00137 -0.00297 -0.35974 1 O -0.00266 0.01026 0.55149 2 O -0.45050 0.00208 -0.66302 3 O 0.44921 0.00208 -0.66441 4 O -0.01537 0.03395 0.01776 5 O 0.03196 -0.06852 0.81615 6 O 0.00688 -0.01294 -0.05261 7 O -0.00144 -0.01220 -0.03038 8 O 0.02939 0.02751 -0.00162 9 O -0.00603 -0.01364 -0.02866 10 O -0.00028 0.02118 -0.01901 11 O -0.00780 0.03468 0.02027 12 O -0.04034 0.00978 -0.02637 13 O -0.04140 0.01491 -0.04380 14 O 0.00085 -0.00727 -0.30697 15 O -0.00296 0.02123 0.48420 16 O -0.45171 0.00050 -0.66516 17 O 0.45057 0.00039 -0.66652 18 O 0.00285 0.01728 -0.01747 19 O 0.03649 -0.18865 0.40174 20 O -0.03130 -0.00370 0.00721 21 O 0.03773 -0.00361 0.02687 22 O 0.03807 0.02785 -0.02044 23 O 0.00074 0.01509 0.02885 24 O 0.00080 -0.00701 -0.03354 25 O -0.01963 0.02063 0.00507 26 O -0.00955 0.00094 -0.03275 27 O -0.02600 0.01549 -0.02155 28 O 0.00090 -0.01910 -0.35094 29 O -0.00241 -0.01046 0.47085 30 O -0.44446 -0.00327 -0.66532 31 O 0.44347 -0.00308 -0.66676 32 O 0.00088 -0.01300 -0.01038 33 O 0.03588 0.02364 0.41370 34 O 0.02011 -0.02003 -0.06801 35 O -0.01424 -0.02068 -0.04646 36 O 0.01469 -0.01726 0.00598 37 O -0.05831 0.00229 -0.03681 38 O -0.00647 -0.00495 0.00246 39 O -0.01078 -0.01381 0.02781 40 O -0.02993 0.01714 -0.04240 41 O -0.05857 0.02311 0.03774 42 O -0.00751 0.01044 0.01767 43 O -0.00057 0.00179 1.42818 44 O -0.00039 0.00367 1.42257 45 O -0.00065 0.00477 1.41219 46 Ru 0.00045 0.00128 1.64667 47 Ru 0.00402 0.00504 -2.39115 48 Ru 0.00698 -0.06322 -0.13221 49 Ru -0.01322 -0.01432 -0.13217 50 Ru -0.01720 0.00801 -0.01653 51 Ru 0.00109 0.03720 -0.00537 52 Ru 0.06872 -0.03820 -0.02858 53 Ru -0.04872 0.01995 0.08358 54 Ru 0.00072 0.00187 1.62206 55 Ru 0.00423 0.00681 -2.35118 56 Ru 0.00874 -0.15612 0.07386 57 Ru -0.01493 -0.01165 -0.27640 58 Ru -0.03020 0.00701 -0.00358 59 Ru -0.01448 0.00586 -0.02895 60 Ru 0.00976 -0.01531 -0.00647 61 Ru 0.00077 -0.00302 1.62828 62 Ru 0.00411 -0.01329 -2.38684 63 Ru 0.00564 0.09832 0.10024 64 Ru -0.01344 0.09467 -0.17265 65 Ru -0.02381 -0.00799 0.00663 66 Ru -0.00585 -0.00973 0.00161 67 O -0.04373 -0.02142 -0.00785 68 O 0.01947 0.00836 -0.05558 69 Ti -0.01827 0.00173 -0.02052 70 Ti -0.06629 -0.06027 -0.02953 71 Ti 0.03661 -0.00176 0.05623 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru 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 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 3.206820 -0.023037 20.154955 ( 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 0.018537 -0.006176 23.499194 ( 0.0000, 0.0000, 0.0000) 9 O 3.213500 -0.025972 22.842896 ( 0.0000, 0.0000, 0.0000) 10 O 1.253709 1.526450 21.458345 ( 0.0000, 0.0000, 0.0000) 11 O 5.171958 1.526645 21.464379 ( 0.0000, 0.0000, 0.0000) 12 O 0.021548 0.066366 26.109738 ( 0.0000, 0.0000, 0.0000) 13 O 4.469488 1.622499 24.778190 ( 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 3.208098 3.066715 20.165113 ( 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 0.025126 3.162134 23.442060 ( 0.0000, 0.0000, 0.0000) 23 O 3.209639 3.112486 22.680126 ( 0.0000, 0.0000, 0.0000) 24 O 1.280028 4.628528 21.376206 ( 0.0000, 0.0000, 0.0000) 25 O 5.150698 4.626741 21.378449 ( 0.0000, 0.0000, 0.0000) 26 O 0.038619 3.235998 25.753560 ( 0.0000, 0.0000, 0.0000) 27 O 3.254652 4.679348 25.225452 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.208108 6.230006 20.168812 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.022958 5.981480 23.350284 ( 0.0000, 0.0000, 0.0000) 37 O 3.222483 6.177863 22.698269 ( 0.0000, 0.0000, 0.0000) 38 O 1.257070 7.752156 21.460660 ( 0.0000, 0.0000, 0.0000) 39 O 5.171923 7.750465 21.467091 ( 0.0000, 0.0000, 0.0000) 40 O 0.051489 6.195687 25.957137 ( 0.0000, 0.0000, 0.0000) 41 O 4.500754 7.701547 24.765823 ( 0.0000, 0.0000, 0.0000) 42 O 1.940358 7.716789 24.782598 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.015664 -0.023941 21.496182 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.213355 1.479744 21.413613 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.220031 0.018862 24.861509 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.026104 1.583556 24.741164 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.017424 3.090477 21.450670 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214879 4.643648 21.346193 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.040241 4.770281 24.766723 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.016547 6.177783 21.436555 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.215227 7.802685 21.425964 ( 0.0000, 0.0000, 0.0000) 67 O 3.254586 -0.059039 26.571223 ( 0.0000, 0.0000, 0.0000) 68 O 1.977410 1.613050 24.793629 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.211498 6.390389 24.502942 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.221467 2.982345 24.493679 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.015401 7.970424 25.076554 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:04:47 -3.71 +inf -524.813635 2 1 iter: 2 11:05:40 -3.32 -3.04 -525.870724 3 1 iter: 3 11:06:32 -3.57 -2.09 -524.812825 3 1 iter: 4 11:07:25 -4.20 -3.33 -524.805710 3 1 iter: 5 11:08:18 -4.77 -3.84 -524.805258 3 1 iter: 6 11:09:11 -5.37 -3.96 -524.805001 3 1 iter: 7 11:10:04 -5.66 -4.15 -524.804375 2 1 iter: 8 11:10:57 -6.05 -4.25 -524.804654 2 1 iter: 9 11:11:49 -6.27 -4.28 -524.804642 2 1 iter: 10 11:12:42 -6.32 -4.30 -524.804286 2 1 iter: 11 11:13:35 -6.81 -4.16 -524.804415 2 1 iter: 12 11:14:28 -6.96 -4.55 -524.804468 2 1 iter: 13 11:15:21 -7.06 -4.60 -524.804400 2 1 iter: 14 11:16:13 -7.18 -4.73 -524.804456 2 1 iter: 15 11:17:06 -7.65 -4.81 -524.804456 2 1 Converged after 15 iterations. Dipole moment: (-74.240206, -42.178918, -0.196278) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +431.198781 Potential: -588.706609 External: +0.000000 XC: -390.131668 Entropy (-ST): -1.601629 Local: +23.635855 -------------------------- Free energy: -525.605270 Extrapolated: -524.804456 Dipole-layer corrected work functions: 5.683349, 6.278839 eV Fermi level: -5.98109 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11997 0.53360 0 329 -6.07391 0.47780 0 330 -5.99733 0.36033 0 331 -5.90594 0.21365 1 328 -6.08167 0.48813 1 329 -5.99707 0.35990 1 330 -5.97617 0.32513 1 331 -5.91164 0.22202 No gap Forces in eV/Ang: 0 O 0.00135 -0.00287 -0.36021 1 O -0.00222 0.01012 0.55082 2 O -0.45085 0.00209 -0.66237 3 O 0.44963 0.00206 -0.66373 4 O -0.00855 0.02494 0.01807 5 O 0.02771 -0.06877 0.81459 6 O 0.00731 -0.01303 -0.05282 7 O -0.00173 -0.01169 -0.03243 8 O 0.02395 0.01532 0.00900 9 O -0.00716 -0.00546 -0.02961 10 O -0.00363 0.01835 -0.00453 11 O -0.00810 0.02759 0.02255 12 O -0.03425 0.00817 -0.02489 13 O -0.03759 0.01421 -0.03179 14 O 0.00080 -0.00695 -0.30697 15 O -0.00287 0.02125 0.48376 16 O -0.45211 0.00051 -0.66450 17 O 0.45104 0.00039 -0.66581 18 O 0.00427 0.01651 -0.01479 19 O 0.03261 -0.18862 0.39545 20 O -0.03109 -0.00346 0.00677 21 O 0.03747 -0.00309 0.02615 22 O 0.01596 0.01000 -0.00696 23 O 0.00769 0.00830 0.04002 24 O 0.00653 -0.00081 -0.02836 25 O -0.02617 0.01621 0.00371 26 O -0.03061 -0.00288 -0.03213 27 O -0.05573 0.00821 -0.01040 28 O 0.00084 -0.01910 -0.35115 29 O -0.00238 -0.01043 0.47020 30 O -0.44481 -0.00326 -0.66463 31 O 0.44389 -0.00305 -0.66599 32 O -0.00002 -0.01068 -0.00394 33 O 0.03298 0.02642 0.41140 34 O 0.02013 -0.01906 -0.06757 35 O -0.01425 -0.02062 -0.04727 36 O 0.00188 -0.01976 0.01204 37 O -0.04825 0.00364 -0.02254 38 O 0.00090 -0.00453 0.00307 39 O -0.01190 -0.00987 0.02103 40 O -0.04663 0.01092 -0.03807 41 O -0.04085 0.02784 0.03435 42 O -0.01090 -0.00291 0.02000 43 O -0.00050 0.00172 1.42943 44 O -0.00040 0.00354 1.42373 45 O -0.00067 0.00468 1.41325 46 Ru 0.00036 0.00124 1.64725 47 Ru 0.00381 0.00502 -2.39075 48 Ru 0.00649 -0.06239 -0.13519 49 Ru -0.01281 -0.01490 -0.13373 50 Ru -0.01238 0.01068 -0.00783 51 Ru -0.00026 0.02527 0.00190 52 Ru 0.05739 -0.03118 -0.02061 53 Ru -0.03494 0.01839 0.06903 54 Ru 0.00065 0.00195 1.62263 55 Ru 0.00418 0.00714 -2.35070 56 Ru 0.00855 -0.15556 0.06522 57 Ru -0.01425 -0.01138 -0.27761 58 Ru -0.02633 0.00494 -0.00057 59 Ru -0.01674 0.00946 -0.03028 60 Ru 0.00687 -0.01533 -0.00496 61 Ru 0.00070 -0.00305 1.62899 62 Ru 0.00389 -0.01354 -2.38638 63 Ru 0.00549 0.09871 0.09409 64 Ru -0.01278 0.09385 -0.17263 65 Ru -0.02018 -0.00679 0.00203 66 Ru -0.01127 -0.00407 -0.00831 67 O -0.04696 -0.00716 -0.01139 68 O 0.00282 0.01461 -0.04367 69 Ti -0.01254 0.02194 -0.03442 70 Ti -0.05732 -0.04913 -0.02651 71 Ti 0.01360 0.01631 0.03976 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru 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 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 3.202141 -0.020001 20.152319 ( 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 0.025635 -0.001954 23.507220 ( 0.0000, 0.0000, 0.0000) 9 O 3.206450 -0.030409 22.840637 ( 0.0000, 0.0000, 0.0000) 10 O 1.251087 1.529250 21.446702 ( 0.0000, 0.0000, 0.0000) 11 O 5.166502 1.529040 21.462878 ( 0.0000, 0.0000, 0.0000) 12 O 0.008519 0.070689 26.118265 ( 0.0000, 0.0000, 0.0000) 13 O 4.456015 1.623450 24.767095 ( 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 3.207037 3.069252 20.160527 ( 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 0.026801 3.166931 23.438848 ( 0.0000, 0.0000, 0.0000) 23 O 3.208780 3.115840 22.663534 ( 0.0000, 0.0000, 0.0000) 24 O 1.274874 4.629283 21.369150 ( 0.0000, 0.0000, 0.0000) 25 O 5.153643 4.629759 21.375331 ( 0.0000, 0.0000, 0.0000) 26 O 0.019294 3.243658 25.756717 ( 0.0000, 0.0000, 0.0000) 27 O 3.228218 4.681705 25.202263 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.209018 6.233138 20.165572 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.023254 5.981504 23.345151 ( 0.0000, 0.0000, 0.0000) 37 O 3.218455 6.181934 22.689284 ( 0.0000, 0.0000, 0.0000) 38 O 1.251205 7.754139 21.460834 ( 0.0000, 0.0000, 0.0000) 39 O 5.170487 7.752717 21.474789 ( 0.0000, 0.0000, 0.0000) 40 O 0.011692 6.199400 25.955586 ( 0.0000, 0.0000, 0.0000) 41 O 4.484081 7.716319 24.770095 ( 0.0000, 0.0000, 0.0000) 42 O 1.934556 7.712912 24.800385 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010933 -0.021068 21.496733 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209043 1.483908 21.406417 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.214277 0.018903 24.859014 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.013019 1.587196 24.749024 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.013658 3.091009 21.447930 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214487 4.646999 21.340411 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.027843 4.773508 24.762880 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.014196 6.181035 21.436251 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.213005 7.805406 21.426594 ( 0.0000, 0.0000, 0.0000) 67 O 3.229724 -0.050842 26.571087 ( 0.0000, 0.0000, 0.0000) 68 O 1.968244 1.615272 24.786909 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.207484 6.389760 24.499197 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.205717 2.978427 24.478178 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.013478 7.968139 25.087747 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:19:08 -1.77 +inf -524.869468 3 1 iter: 2 11:20:01 -2.31 -2.62 -530.135521 3 1 iter: 3 11:20:54 -2.74 -1.74 -524.835262 4 1 iter: 4 11:21:47 -3.37 -2.91 -524.813304 3 1 iter: 5 11:22:39 -3.88 -2.99 -524.808914 3 1 iter: 6 11:23:32 -4.19 -3.19 -524.808143 3 1 iter: 7 11:24:25 -4.23 -3.14 -524.801296 3 1 iter: 8 11:25:18 -4.46 -3.31 -524.803669 2 1 iter: 9 11:26:11 -4.70 -3.28 -524.802981 3 1 iter: 10 11:27:04 -5.06 -3.50 -524.802193 2 1 iter: 11 11:27:56 -4.94 -3.42 -524.804922 2 1 iter: 12 11:28:49 -5.23 -3.50 -524.802733 2 1 iter: 13 11:29:42 -5.28 -3.86 -524.803794 2 1 iter: 14 11:30:35 -5.51 -3.65 -524.802751 3 1 iter: 15 11:31:28 -6.14 -3.96 -524.802930 3 1 iter: 16 11:32:21 -6.25 -3.96 -524.802264 2 1 iter: 17 11:33:13 -6.64 -4.03 -524.802780 2 1 iter: 18 11:34:06 -6.42 -4.02 -524.802451 2 1 iter: 19 11:34:59 -6.42 -4.25 -524.802217 2 1 iter: 20 11:35:52 -6.66 -4.30 -524.802409 2 1 iter: 21 11:36:45 -7.02 -4.58 -524.802641 2 1 iter: 22 11:37:38 -7.17 -4.43 -524.802262 2 1 iter: 23 11:38:31 -7.34 -4.40 -524.802375 2 1 iter: 24 11:39:24 -7.44 -4.82 -524.802453 2 1 Converged after 24 iterations. Dipole moment: (-69.703089, -43.515721, -0.196561) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +431.999127 Potential: -589.279176 External: +0.000000 XC: -390.306868 Entropy (-ST): -1.601336 Local: +23.585133 -------------------------- Free energy: -525.603121 Extrapolated: -524.802453 Dipole-layer corrected work functions: 5.683095, 6.279446 eV Fermi level: -5.98127 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11996 0.53339 0 329 -6.07380 0.47742 0 330 -5.99760 0.36049 0 331 -5.90678 0.21463 1 328 -6.08155 0.48774 1 329 -5.99656 0.35877 1 330 -5.97520 0.32322 1 331 -5.91167 0.22180 No gap Forces in eV/Ang: 0 O 0.00150 -0.00150 -0.36088 1 O 0.00109 0.01009 0.54298 2 O -0.45047 0.00227 -0.66269 3 O 0.44966 0.00188 -0.66402 4 O 0.03716 -0.00054 0.02847 5 O 0.00687 -0.07040 0.81971 6 O 0.00780 -0.01425 -0.05258 7 O -0.00491 -0.01011 -0.03614 8 O -0.05394 0.01920 -0.07459 9 O 0.01042 0.04456 -0.00609 10 O -0.00876 0.00510 0.07094 11 O -0.00443 0.01262 0.01916 12 O 0.03173 -0.06211 -0.06998 13 O 0.07619 -0.01633 0.00540 14 O 0.00138 -0.00703 -0.30715 15 O -0.00195 0.02124 0.47653 16 O -0.45186 0.00049 -0.66459 17 O 0.45097 0.00026 -0.66582 18 O 0.01043 0.00143 0.02030 19 O 0.01734 -0.19061 0.37129 20 O -0.02909 -0.00061 0.00450 21 O 0.03480 0.00109 0.02416 22 O -0.02878 -0.04458 0.04558 23 O -0.01237 -0.03392 0.17513 24 O 0.05168 0.02351 -0.01353 25 O -0.09559 -0.00197 0.00331 26 O 0.00428 -0.04342 -0.08262 27 O 0.00441 -0.15379 0.11714 28 O 0.00082 -0.01786 -0.35062 29 O -0.00292 -0.01073 0.46305 30 O -0.44443 -0.00335 -0.66473 31 O 0.44410 -0.00272 -0.66577 32 O -0.01870 0.00378 0.03036 33 O 0.02115 0.04443 0.39943 34 O 0.02240 -0.01423 -0.07079 35 O -0.01845 -0.02016 -0.05396 36 O -0.00744 -0.01186 0.07572 37 O -0.04303 -0.00968 0.07495 38 O 0.05035 -0.00070 -0.00596 39 O -0.03095 0.00122 -0.02336 40 O -0.01854 0.02011 0.06734 41 O 0.16306 -0.13269 0.01226 42 O 0.00768 -0.02072 -0.08850 43 O 0.00016 0.00134 1.43173 44 O -0.00025 0.00249 1.42524 45 O -0.00028 0.00449 1.41407 46 Ru -0.00003 0.00139 1.64869 47 Ru 0.00224 0.00563 -2.39350 48 Ru -0.00765 -0.05779 -0.15190 49 Ru -0.00372 -0.01871 -0.13704 50 Ru 0.04828 0.02318 0.04708 51 Ru -0.02162 -0.03279 0.01316 52 Ru -0.05090 -0.00599 0.07358 53 Ru 0.05612 0.00153 -0.01629 54 Ru 0.00024 0.00214 1.62317 55 Ru 0.00433 0.00815 -2.35273 56 Ru 0.00323 -0.15612 0.02477 57 Ru -0.01240 -0.00813 -0.28036 58 Ru 0.02498 0.01536 0.01006 59 Ru -0.04749 0.02151 -0.04421 60 Ru -0.00250 -0.04507 -0.02273 61 Ru 0.00028 -0.00336 1.62922 62 Ru 0.00220 -0.01524 -2.38906 63 Ru 0.00561 0.10518 0.07315 64 Ru -0.00498 0.08985 -0.17440 65 Ru 0.02034 -0.02291 -0.03211 66 Ru -0.06091 0.02456 -0.04401 67 O -0.01023 0.02090 -0.07435 68 O -0.06795 0.04086 -0.02550 69 Ti -0.01812 0.17211 -0.12390 70 Ti -0.00302 0.03155 0.03178 71 Ti -0.12264 0.14505 0.00436 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru 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 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 3.204813 -0.021044 20.155006 ( 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 0.021831 -0.003815 23.502473 ( 0.0000, 0.0000, 0.0000) 9 O 3.211426 -0.028211 22.840716 ( 0.0000, 0.0000, 0.0000) 10 O 1.252744 1.528010 21.453775 ( 0.0000, 0.0000, 0.0000) 11 O 5.169368 1.528276 21.464813 ( 0.0000, 0.0000, 0.0000) 12 O 0.015771 0.067851 26.113034 ( 0.0000, 0.0000, 0.0000) 13 O 4.464130 1.623376 24.772760 ( 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 3.207929 3.068069 20.163341 ( 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 0.025981 3.164220 23.441124 ( 0.0000, 0.0000, 0.0000) 23 O 3.209328 3.114761 22.675936 ( 0.0000, 0.0000, 0.0000) 24 O 1.278167 4.628652 21.372176 ( 0.0000, 0.0000, 0.0000) 25 O 5.151238 4.628041 21.377359 ( 0.0000, 0.0000, 0.0000) 26 O 0.030104 3.239678 25.754459 ( 0.0000, 0.0000, 0.0000) 27 O 3.241196 4.679818 25.217297 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.208484 6.230775 20.167616 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.023070 5.980632 23.348333 ( 0.0000, 0.0000, 0.0000) 37 O 3.219319 6.178889 22.694706 ( 0.0000, 0.0000, 0.0000) 38 O 1.254712 7.752727 21.461089 ( 0.0000, 0.0000, 0.0000) 39 O 5.171138 7.751137 21.471351 ( 0.0000, 0.0000, 0.0000) 40 O 0.034305 6.198631 25.955905 ( 0.0000, 0.0000, 0.0000) 41 O 4.494218 7.706467 24.768301 ( 0.0000, 0.0000, 0.0000) 42 O 1.938147 7.715899 24.789008 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013726 -0.022394 21.496717 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.211543 1.482476 21.411295 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.218927 0.018133 24.860147 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.020475 1.585603 24.745784 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.015641 3.090763 21.449800 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214333 4.645096 21.343633 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.034360 4.771655 24.764960 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.015429 6.178710 21.436143 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.213897 7.803411 21.426320 ( 0.0000, 0.0000, 0.0000) 67 O 3.243975 -0.056207 26.570420 ( 0.0000, 0.0000, 0.0000) 68 O 1.973325 1.613267 24.789412 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.209094 6.390957 24.500867 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.213156 2.980161 24.488424 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.014771 7.970647 25.081499 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:41:25 -2.23 +inf -524.895567 3 1 iter: 2 11:42:18 -2.33 -2.60 -532.964508 3 1 iter: 3 11:43:12 -2.65 -1.66 -524.854901 4 1 iter: 4 11:44:04 -3.18 -2.84 -524.824374 3 1 iter: 5 11:44:57 -3.78 -3.07 -524.813104 3 1 iter: 6 11:45:50 -4.25 -3.29 -524.812210 3 1 iter: 7 11:46:43 -4.79 -3.30 -524.811911 3 1 iter: 8 11:47:36 -4.77 -3.42 -524.810358 2 1 iter: 9 11:48:29 -4.79 -3.49 -524.808528 3 1 iter: 10 11:49:22 -5.16 -3.55 -524.809752 3 1 iter: 11 11:50:15 -5.39 -3.62 -524.808136 3 1 iter: 12 11:51:08 -5.35 -3.52 -524.808253 3 1 iter: 13 11:52:00 -5.56 -3.96 -524.808481 3 1 iter: 14 11:52:53 -6.13 -4.18 -524.808545 2 1 iter: 15 11:53:46 -6.45 -4.24 -524.808323 2 1 iter: 16 11:54:39 -6.56 -4.28 -524.808837 2 1 iter: 17 11:55:32 -6.85 -4.06 -524.808454 2 1 iter: 18 11:56:25 -7.11 -4.40 -524.808476 2 1 iter: 19 11:57:18 -7.38 -4.52 -524.808438 2 1 iter: 20 11:58:11 -7.33 -4.59 -524.808547 2 1 iter: 21 11:59:03 -7.22 -4.59 -524.808354 2 1 iter: 22 11:59:56 -7.65 -4.59 -524.808430 2 1 Converged after 22 iterations. Dipole moment: (-72.348168, -42.717938, -0.195820) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +431.705231 Potential: -589.082354 External: +0.000000 XC: -390.241941 Entropy (-ST): -1.601870 Local: +23.611569 -------------------------- Free energy: -525.609365 Extrapolated: -524.808430 Dipole-layer corrected work functions: 5.683179, 6.277281 eV Fermi level: -5.98023 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11946 0.53397 0 329 -6.07301 0.47776 0 330 -5.99624 0.35996 0 331 -5.90528 0.21395 1 328 -6.08077 0.48808 1 329 -5.99595 0.35949 1 330 -5.97470 0.32412 1 331 -5.91064 0.22181 No gap Forces in eV/Ang: 0 O 0.00105 -0.00234 -0.36099 1 O -0.00079 0.00979 0.54750 2 O -0.45058 0.00229 -0.66269 3 O 0.44957 0.00211 -0.66407 4 O 0.00720 0.01194 0.01288 5 O 0.01597 -0.06941 0.82035 6 O 0.00787 -0.01403 -0.05398 7 O -0.00266 -0.01088 -0.03675 8 O -0.00171 0.02001 0.00032 9 O -0.01498 0.00375 -0.01488 10 O -0.00847 0.01115 0.02703 11 O -0.00092 0.01348 0.01739 12 O -0.00640 0.01743 -0.01302 13 O -0.00430 -0.00698 -0.00242 14 O 0.00071 -0.00645 -0.30719 15 O -0.00270 0.02113 0.47946 16 O -0.45194 0.00049 -0.66478 17 O 0.45094 0.00034 -0.66610 18 O 0.00290 0.00535 -0.00955 19 O 0.02289 -0.19003 0.38879 20 O -0.03028 -0.00237 0.00432 21 O 0.03654 -0.00129 0.02369 22 O -0.00933 -0.00899 0.01115 23 O 0.01050 -0.01281 0.04143 24 O 0.01249 0.01363 -0.02556 25 O -0.04712 0.00871 0.00166 26 O -0.01385 -0.03047 -0.01968 27 O -0.02950 -0.01216 0.00745 28 O 0.00061 -0.01897 -0.35164 29 O -0.00270 -0.01043 0.46540 30 O -0.44454 -0.00341 -0.66485 31 O 0.44387 -0.00306 -0.66609 32 O -0.00869 -0.00464 -0.00328 33 O 0.02625 0.03615 0.40431 34 O 0.02000 -0.01619 -0.06705 35 O -0.01451 -0.02029 -0.04918 36 O -0.00303 -0.00720 0.01580 37 O -0.03699 0.01671 0.00043 38 O 0.01001 -0.00165 -0.00605 39 O -0.01289 -0.00252 -0.00229 40 O -0.05014 -0.00112 0.00132 41 O 0.01257 0.00070 0.02239 42 O -0.02254 -0.01241 -0.01295 43 O -0.00026 0.00150 1.43060 44 O -0.00036 0.00324 1.42496 45 O -0.00058 0.00440 1.41402 46 Ru 0.00022 0.00128 1.64734 47 Ru 0.00315 0.00502 -2.39140 48 Ru 0.00093 -0.05835 -0.13151 49 Ru -0.00963 -0.01693 -0.13607 50 Ru 0.01279 0.00829 0.01609 51 Ru -0.00691 -0.00273 0.01056 52 Ru 0.00186 -0.00140 -0.00626 53 Ru 0.00471 0.00150 -0.00767 54 Ru 0.00047 0.00229 1.62239 55 Ru 0.00438 0.00803 -2.35160 56 Ru 0.00741 -0.15428 0.05096 57 Ru -0.01327 -0.01069 -0.28041 58 Ru -0.00375 0.01252 0.00419 59 Ru -0.02075 0.00432 -0.02381 60 Ru -0.00296 -0.01190 -0.00479 61 Ru 0.00052 -0.00340 1.62868 62 Ru 0.00321 -0.01431 -2.38709 63 Ru 0.00605 0.09890 0.08725 64 Ru -0.00992 0.09364 -0.17363 65 Ru -0.00425 -0.00954 -0.00150 66 Ru -0.02324 0.00947 -0.01703 67 O -0.06143 0.01348 -0.01908 68 O -0.02891 0.00999 -0.02083 69 Ti -0.00064 0.02557 -0.04578 70 Ti -0.01493 0.00668 0.00567 71 Ti -0.03846 0.02614 -0.00236 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru 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 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 3.204441 -0.020510 20.155080 ( 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 0.022503 -0.003000 23.503100 ( 0.0000, 0.0000, 0.0000) 9 O 3.210651 -0.028709 22.840235 ( 0.0000, 0.0000, 0.0000) 10 O 1.252414 1.528460 21.452891 ( 0.0000, 0.0000, 0.0000) 11 O 5.168692 1.528741 21.464943 ( 0.0000, 0.0000, 0.0000) 12 O 0.014217 0.068272 26.113617 ( 0.0000, 0.0000, 0.0000) 13 O 4.462761 1.623449 24.771606 ( 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 3.207893 3.068381 20.162911 ( 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 0.025796 3.164685 23.441062 ( 0.0000, 0.0000, 0.0000) 23 O 3.209232 3.115094 22.675160 ( 0.0000, 0.0000, 0.0000) 24 O 1.277849 4.628923 21.371213 ( 0.0000, 0.0000, 0.0000) 25 O 5.150963 4.628400 21.377096 ( 0.0000, 0.0000, 0.0000) 26 O 0.027334 3.240296 25.754480 ( 0.0000, 0.0000, 0.0000) 27 O 3.238304 4.679737 25.214635 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.208479 6.231000 20.167335 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.022786 5.980550 23.348124 ( 0.0000, 0.0000, 0.0000) 37 O 3.218307 6.179407 22.693826 ( 0.0000, 0.0000, 0.0000) 38 O 1.254266 7.752897 21.461055 ( 0.0000, 0.0000, 0.0000) 39 O 5.170833 7.751392 21.472241 ( 0.0000, 0.0000, 0.0000) 40 O 0.028683 6.199362 25.955676 ( 0.0000, 0.0000, 0.0000) 41 O 4.492738 7.707962 24.769290 ( 0.0000, 0.0000, 0.0000) 42 O 1.937125 7.715342 24.790692 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013450 -0.021914 21.496968 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210973 1.482939 21.410777 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.218094 0.018205 24.859951 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.018949 1.586087 24.746579 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.015262 3.090978 21.449656 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.214054 4.645485 21.342807 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.032321 4.771907 24.764546 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.015184 6.178892 21.436060 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.213344 7.803734 21.426200 ( 0.0000, 0.0000, 0.0000) 67 O 3.240425 -0.054944 26.570147 ( 0.0000, 0.0000, 0.0000) 68 O 1.971586 1.613665 24.788396 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.208666 6.391608 24.499823 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.211056 2.979751 24.487098 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.013913 7.970957 25.082524 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:01:58 -3.58 +inf -524.814283 3 1 iter: 2 12:02:51 -3.48 -3.14 -525.504888 3 1 iter: 3 12:03:44 -3.73 -2.18 -524.813042 3 1 iter: 4 12:04:37 -4.36 -3.54 -524.809346 2 1 iter: 5 12:05:30 -5.02 -3.85 -524.809550 2 1 iter: 6 12:06:23 -5.49 -4.06 -524.808947 3 1 iter: 7 12:07:16 -5.71 -4.13 -524.808386 2 1 iter: 8 12:08:09 -6.19 -4.21 -524.809033 2 1 iter: 9 12:09:02 -6.23 -4.18 -524.808739 2 1 iter: 10 12:09:55 -6.40 -4.47 -524.808687 2 1 iter: 11 12:10:48 -6.78 -4.49 -524.809025 2 1 iter: 12 12:11:41 -6.79 -4.16 -524.808596 2 1 iter: 13 12:12:34 -7.13 -4.37 -524.808762 2 1 iter: 14 12:13:26 -7.27 -4.80 -524.808712 2 1 iter: 15 12:14:19 -7.56 -4.88 -524.808788 2 1 Converged after 15 iterations. Dipole moment: (-71.670401, -42.950534, -0.195709) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +431.975999 Potential: -589.302039 External: +0.000000 XC: -390.286751 Entropy (-ST): -1.601726 Local: +23.604865 -------------------------- Free energy: -525.609651 Extrapolated: -524.808788 Dipole-layer corrected work functions: 5.683285, 6.277051 eV Fermi level: -5.98017 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11945 0.53403 0 329 -6.07285 0.47762 0 330 -5.99611 0.35984 0 331 -5.90515 0.21386 1 328 -6.08060 0.48793 1 329 -5.99579 0.35932 1 330 -5.97451 0.32391 1 331 -5.91047 0.22165 No gap Forces in eV/Ang: 0 O 0.00125 -0.00224 -0.36047 1 O -0.00058 0.00975 0.54845 2 O -0.45061 0.00228 -0.66235 3 O 0.44963 0.00206 -0.66372 4 O 0.01205 0.00553 0.01109 5 O 0.01485 -0.06869 0.82364 6 O 0.00771 -0.01412 -0.05267 7 O -0.00283 -0.01072 -0.03515 8 O -0.01347 0.01297 -0.00949 9 O -0.00473 0.02046 -0.00953 10 O -0.00708 0.00949 0.03922 11 O 0.00514 0.00991 0.01517 12 O 0.00979 0.01598 -0.01342 13 O 0.00436 -0.00927 0.00635 14 O 0.00092 -0.00644 -0.30658 15 O -0.00270 0.02106 0.48036 16 O -0.45197 0.00046 -0.66447 17 O 0.45098 0.00032 -0.66578 18 O 0.00216 0.00353 -0.00005 19 O 0.02187 -0.18979 0.38711 20 O -0.02997 -0.00192 0.00487 21 O 0.03624 -0.00103 0.02417 22 O -0.01212 -0.01805 0.01110 23 O 0.00688 -0.01169 0.04276 24 O 0.01487 0.00959 -0.01638 25 O -0.04854 0.00425 0.00554 26 O 0.00225 -0.02754 -0.01852 27 O -0.01114 -0.01754 0.04073 28 O 0.00077 -0.01876 -0.35077 29 O -0.00279 -0.01037 0.46611 30 O -0.44458 -0.00338 -0.66447 31 O 0.44397 -0.00300 -0.66566 32 O -0.01007 0.00181 0.00037 33 O 0.02471 0.03717 0.40496 34 O 0.01993 -0.01555 -0.06567 35 O -0.01465 -0.01970 -0.04804 36 O -0.00545 -0.00425 0.01696 37 O -0.03117 0.00791 0.00934 38 O 0.01223 0.00003 -0.00674 39 O -0.01178 -0.00365 -0.01007 40 O 0.00448 -0.01979 0.02098 41 O 0.03555 -0.03051 0.01214 42 O -0.01487 -0.00802 -0.03888 43 O -0.00018 0.00144 1.42964 44 O -0.00038 0.00296 1.42422 45 O -0.00057 0.00448 1.41318 46 Ru 0.00017 0.00133 1.64800 47 Ru 0.00305 0.00491 -2.39121 48 Ru 0.00049 -0.05745 -0.13117 49 Ru -0.00917 -0.01756 -0.13475 50 Ru 0.00691 0.00703 0.01966 51 Ru -0.00677 -0.00303 0.01501 52 Ru -0.01878 0.01207 -0.01130 53 Ru 0.00424 0.00047 -0.01799 54 Ru 0.00046 0.00224 1.62298 55 Ru 0.00443 0.00813 -2.35120 56 Ru 0.00717 -0.15450 0.04430 57 Ru -0.01339 -0.01073 -0.27967 58 Ru -0.00412 0.01539 0.00618 59 Ru -0.02132 0.00165 -0.01504 60 Ru 0.00011 -0.00589 0.00684 61 Ru 0.00049 -0.00338 1.62930 62 Ru 0.00307 -0.01429 -2.38686 63 Ru 0.00631 0.09955 0.08315 64 Ru -0.00967 0.09326 -0.17180 65 Ru -0.00664 -0.00552 -0.00367 66 Ru -0.02024 0.01136 -0.02493 67 O -0.03748 0.00737 -0.01415 68 O -0.02400 0.00283 -0.01389 69 Ti -0.00314 0.02597 -0.04093 70 Ti -0.00153 0.00851 0.02016 71 Ti -0.03927 0.02854 -0.01687 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O OTi Ru 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 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 3.204637 -0.020019 20.155794 ( 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 0.022412 -0.002327 23.502862 ( 0.0000, 0.0000, 0.0000) 9 O 3.210824 -0.028572 22.839577 ( 0.0000, 0.0000, 0.0000) 10 O 1.252319 1.528848 21.453869 ( 0.0000, 0.0000, 0.0000) 11 O 5.168740 1.529267 21.465758 ( 0.0000, 0.0000, 0.0000) 12 O 0.014235 0.068673 26.113243 ( 0.0000, 0.0000, 0.0000) 13 O 4.462957 1.623331 24.771571 ( 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 3.208048 3.068541 20.162855 ( 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 0.025661 3.164519 23.441400 ( 0.0000, 0.0000, 0.0000) 23 O 3.209447 3.115143 22.676964 ( 0.0000, 0.0000, 0.0000) 24 O 1.278247 4.629065 21.370407 ( 0.0000, 0.0000, 0.0000) 25 O 5.149636 4.628549 21.377338 ( 0.0000, 0.0000, 0.0000) 26 O 0.027327 3.239689 25.753982 ( 0.0000, 0.0000, 0.0000) 27 O 3.237420 4.679416 25.215915 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.208259 6.230673 20.167278 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.022666 5.980115 23.348529 ( 0.0000, 0.0000, 0.0000) 37 O 3.216961 6.179440 22.693849 ( 0.0000, 0.0000, 0.0000) 38 O 1.254549 7.752731 21.461037 ( 0.0000, 0.0000, 0.0000) 39 O 5.170546 7.751117 21.472415 ( 0.0000, 0.0000, 0.0000) 40 O 0.028520 6.199549 25.955635 ( 0.0000, 0.0000, 0.0000) 41 O 4.493460 7.707131 24.769963 ( 0.0000, 0.0000, 0.0000) 42 O 1.936808 7.715563 24.789505 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013700 -0.021714 21.497394 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210894 1.483299 21.411441 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.218468 0.018112 24.859453 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019036 1.586282 24.746613 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.015099 3.091362 21.449918 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.213471 4.645449 21.342476 ( 0.0000, 0.0000, 0.0000) 60 Ru 0.032180 4.771741 24.764574 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.014997 6.178512 21.436032 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.212815 7.803725 21.425840 ( 0.0000, 0.0000, 0.0000) 67 O 3.239478 -0.055087 26.569540 ( 0.0000, 0.0000, 0.0000) 68 O 1.971062 1.613409 24.787601 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.208425 6.392126 24.498966 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.210413 2.979756 24.488119 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.013313 7.971827 25.082290 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:16:21 -4.04 +inf -524.843515 3 1 iter: 2 12:17:14 -2.87 -2.78 -528.557940 3 1 iter: 3 12:18:07 -3.09 -1.82 -524.839140 4 1 iter: 4 12:19:00 -3.64 -2.96 -524.811547 3 1 iter: 5 12:19:53 -4.21 -3.75 -524.811107 3 1 iter: 6 12:20:46 -4.78 -3.82 -524.810379 3 1 iter: 7 12:21:39 -5.28 -3.89 -524.810372 2 1 iter: 8 12:22:32 -5.56 -4.18 -524.809745 2 1 iter: 9 12:23:25 -5.78 -4.27 -524.809531 2 1 iter: 10 12:24:18 -6.10 -4.41 -524.809484 2 1 iter: 11 12:25:10 -6.40 -4.51 -524.809436 2 1 iter: 12 12:26:03 -6.54 -4.59 -524.809283 2 1 iter: 13 12:26:56 -6.90 -4.43 -524.809658 2 1 iter: 14 12:27:48 -7.10 -4.34 -524.809494 2 1 iter: 15 12:28:41 -7.44 -4.54 -524.809474 2 1 Converged after 15 iterations. Dipole moment: (-71.620707, -43.069431, -0.195575) |e|*Ang Energy contributions relative to reference atoms: (reference = -2756063.679360) Kinetic: +432.066095 Potential: -589.378200 External: +0.000000 XC: -390.300472 Entropy (-ST): -1.601650 Local: +23.603928 -------------------------- Free energy: -525.610299 Extrapolated: -524.809474 Dipole-layer corrected work functions: 5.683495, 6.276853 eV Fermi level: -5.98017 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 328 -6.11957 0.53415 0 329 -6.07269 0.47740 0 330 -5.99600 0.35966 0 331 -5.90500 0.21363 1 328 -6.08042 0.48770 1 329 -5.99570 0.35915 1 330 -5.97457 0.32400 1 331 -5.91031 0.22140 No gap Forces in eV/Ang: 0 O 0.00122 -0.00230 -0.36065 1 O -0.00088 0.00934 0.54908 2 O -0.45111 0.00235 -0.66242 3 O 0.45013 0.00215 -0.66377 4 O 0.00722 0.00845 0.00643 5 O 0.01656 -0.06679 0.82612 6 O 0.00744 -0.01421 -0.05259 7 O -0.00273 -0.01102 -0.03388 8 O -0.01461 0.01129 -0.00620 9 O -0.00283 0.01566 -0.00762 10 O -0.00545 0.00929 0.02914 11 O 0.00854 0.00712 0.01085 12 O 0.00898 0.01880 -0.00543 13 O -0.00088 -0.01104 0.00809 14 O 0.00100 -0.00609 -0.30729 15 O -0.00288 0.02118 0.48026 16 O -0.45245 0.00048 -0.66455 17 O 0.45144 0.00036 -0.66586 18 O -0.00133 -0.00095 0.00386 19 O 0.02155 -0.18875 0.39104 20 O -0.02977 -0.00170 0.00416 21 O 0.03592 -0.00143 0.02313 22 O -0.00862 -0.00853 0.00567 23 O -0.00195 -0.00273 0.02189 24 O 0.00313 0.00475 -0.01295 25 O -0.03627 0.00165 0.00693 26 O 0.00041 -0.01908 -0.00786 27 O -0.01546 0.00576 0.02440 28 O 0.00076 -0.01880 -0.35139 29 O -0.00284 -0.01040 0.46566 30 O -0.44508 -0.00346 -0.66455 31 O 0.44447 -0.00314 -0.66572 32 O -0.01031 0.00295 -0.00406 33 O 0.02368 0.03580 0.40655 34 O 0.01921 -0.01545 -0.06474 35 O -0.01410 -0.01874 -0.04683 36 O -0.00311 -0.00503 0.00323 37 O -0.02956 0.00680 0.00066 38 O 0.00162 0.00189 -0.00756 39 O -0.00660 -0.00319 -0.00827 40 O -0.00222 -0.01968 0.01745 41 O 0.02261 -0.01681 0.01210 42 O -0.01301 -0.01161 -0.03393 43 O -0.00021 0.00127 1.42888 44 O -0.00043 0.00304 1.42379 45 O -0.00064 0.00441 1.41259 46 Ru 0.00019 0.00123 1.64794 47 Ru 0.00313 0.00495 -2.39275 48 Ru 0.00071 -0.05501 -0.12535 49 Ru -0.00897 -0.01834 -0.13334 50 Ru -0.00184 -0.00035 0.00838 51 Ru -0.00310 0.00565 0.00591 52 Ru -0.02081 0.01010 -0.01376 53 Ru -0.00509 -0.00579 -0.02902 54 Ru 0.00046 0.00253 1.62307 55 Ru 0.00453 0.00829 -2.35319 56 Ru 0.00752 -0.15451 0.04431 57 Ru -0.01288 -0.01104 -0.27992 58 Ru -0.00578 0.01899 0.00049 59 Ru -0.01307 -0.00454 0.00122 60 Ru -0.00353 -0.00215 0.01414 61 Ru 0.00049 -0.00356 1.62953 62 Ru 0.00314 -0.01436 -2.38839 63 Ru 0.00678 0.09832 0.08129 64 Ru -0.00963 0.09398 -0.17165 65 Ru -0.00906 -0.00221 -0.00010 66 Ru -0.00804 0.00619 -0.01836 67 O -0.03888 0.00275 -0.01076 68 O -0.01650 0.00116 -0.01190 69 Ti -0.00639 -0.00385 -0.01365 70 Ti 0.00473 0.01291 0.02427 71 Ti -0.02028 0.00564 -0.01475 Writing to Ti-ABD248-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 6.536 6.535 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 807.370 807.370 1.1% | Hamiltonian: 31.231 0.008 0.0% | Atomic: 4.117 0.048 0.0% | XC Correction: 4.069 4.069 0.0% | Calculate atomic Hamiltonians: 0.509 0.509 0.0% | Communicate: 13.137 13.137 0.0% | Hartree integrate/restrict: 0.248 0.248 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 8.311 3.117 0.0% | Communicate bwd 0: 0.944 0.944 0.0% | Communicate bwd 1: 1.061 1.061 0.0% | Communicate fwd 0: 0.900 0.900 0.0% | Communicate fwd 1: 1.126 1.126 0.0% | fft: 0.533 0.533 0.0% | fft2: 0.631 0.631 0.0% | XC 3D grid: 4.871 4.871 0.0% | vbar: 0.030 0.030 0.0% | LCAO initialization: 48.906 4.502 0.0% | LCAO eigensolver: 22.666 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.783 6.783 0.0% | Orbital Layouts: 15.786 15.786 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.076 0.076 0.0% | LCAO to grid: 18.304 18.304 0.0% | Set positions (LCAO WFS): 3.433 2.743 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: 0.347 0.347 0.0% | mktci: 0.337 0.337 0.0% | Redistribute: 0.078 0.078 0.0% | SCF-cycle: 69832.995 3.257 0.0% | Davidson: 68643.356 12252.943 16.7% |------| Apply hamiltonian: 1801.700 1801.700 2.5% || Subspace diag: 9824.952 0.804 0.0% | calc_h_matrix: 3992.107 2570.423 3.5% || Apply hamiltonian: 1421.684 1421.684 1.9% || diagonalize: 595.332 595.332 0.8% | rotate_psi: 5236.708 5236.708 7.1% |--| calc. matrices: 27999.990 18905.647 25.8% |---------| Apply hamiltonian: 9094.343 9094.343 12.4% |----| diagonalize: 6392.012 6392.012 8.7% |--| rotate_psi: 10371.760 10371.760 14.1% |-----| Density: 156.009 0.042 0.0% | Atomic density matrices: 18.091 18.091 0.0% | Mix: 6.276 6.276 0.0% | Multipole moments: 2.006 2.006 0.0% | Pseudo density: 129.595 129.567 0.2% | Symmetrize density: 0.028 0.028 0.0% | Hamiltonian: 725.615 0.183 0.0% | Atomic: 95.387 1.145 0.0% | XC Correction: 94.243 94.243 0.1% | Calculate atomic Hamiltonians: 11.724 11.724 0.0% | Communicate: 303.499 303.499 0.4% | Hartree integrate/restrict: 5.870 5.870 0.0% | Poisson: 194.515 73.291 0.1% | Communicate bwd 0: 22.182 22.182 0.0% | Communicate bwd 1: 24.792 24.792 0.0% | Communicate fwd 0: 20.978 20.978 0.0% | Communicate fwd 1: 26.371 26.371 0.0% | fft: 12.401 12.401 0.0% | fft2: 14.499 14.499 0.0% | XC 3D grid: 113.743 113.743 0.2% | vbar: 0.695 0.695 0.0% | Orthonormalize: 304.757 0.063 0.0% | calc_s_matrix: 52.422 52.422 0.1% | inverse-cholesky: 141.106 141.106 0.2% | projections: 0.009 0.009 0.0% | rotate_psi_s: 111.156 111.156 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 2607.447 2607.447 3.6% || ------------------------------------------------------------------- Total: 73334.565 100.0% Memory usage: 487.82 MiB Date: Sun Dec 19 12:28:58 2021