___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node247.cluster Date: Wed Dec 8 15:02:32 2021 Arch: x86_64 Pid: 43427 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: -2858130.934382 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: 81.85 MiB Calculator: 224.52 MiB Density: 6.12 MiB Arrays: 1.56 MiB Localized functions: 3.97 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: 217.12 MiB Arrays psit_nG: 142.73 MiB Eigensolver: 73.33 MiB Projections: 0.50 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 73 Number of atomic orbitals: 1333 Number of bands in calculation: 406 Bands to converge: occupied states only Number of valence electrons: 670 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 406 bands from LCAO basis set O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198815 -0.002206 20.156843 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.003499 -0.010307 23.386435 ( 0.0000, 0.0000, 0.0000) 9 O 3.206445 -0.029567 22.714726 ( 0.0000, 0.0000, 0.0000) 10 O 1.251055 1.542019 21.422638 ( 0.0000, 0.0000, 0.0000) 11 O 5.148888 1.541166 21.420623 ( 0.0000, 0.0000, 0.0000) 12 O -0.002932 -0.035215 25.770349 ( 0.0000, 0.0000, 0.0000) 13 O 4.417575 1.486342 24.620080 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.200777 3.107801 20.166948 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.009165 3.056342 23.389502 ( 0.0000, 0.0000, 0.0000) 23 O 3.202080 3.106409 22.684363 ( 0.0000, 0.0000, 0.0000) 24 O 1.234857 4.648981 21.425971 ( 0.0000, 0.0000, 0.0000) 25 O 5.162233 4.650678 21.423412 ( 0.0000, 0.0000, 0.0000) 26 O -0.002109 3.116814 25.787862 ( 0.0000, 0.0000, 0.0000) 27 O 4.460487 4.749205 24.614998 ( 0.0000, 0.0000, 0.0000) 28 O 1.922362 4.743823 24.577912 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198253 6.211045 20.160553 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006646 6.260391 23.367526 ( 0.0000, 0.0000, 0.0000) 38 O 3.199833 6.230339 22.543829 ( 0.0000, 0.0000, 0.0000) 39 O 1.239474 7.777551 21.407420 ( 0.0000, 0.0000, 0.0000) 40 O 5.159835 7.777387 21.405137 ( 0.0000, 0.0000, 0.0000) 41 O 0.012473 6.201049 26.023822 ( 0.0000, 0.0000, 0.0000) 42 O 4.410259 7.725022 24.721586 ( 0.0000, 0.0000, 0.0000) 43 O 1.975577 7.724673 24.695721 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002434 -0.002878 21.438098 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201082 1.539623 21.464553 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189298 -0.013992 24.923703 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005755 1.543634 24.702965 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000640 3.094055 21.442804 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199074 4.636669 21.441536 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003587 4.745078 24.769240 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001305 6.215405 21.417359 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200494 7.803918 21.442317 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004212 7.677728 24.757181 ( 0.0000, 0.0000, 0.0000) 69 O 3.173751 0.066737 26.605842 ( 0.0000, 0.0000, 0.0000) 70 O 1.965721 1.487341 24.604533 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194255 6.214166 24.521587 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.191790 3.143884 24.653607 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:04:26 +0.43 +inf -669.056079 3 1 iter: 2 15:05:24 +1.91 -1.03 -2014.917423 38 1 iter: 3 15:06:22 +0.12 -0.61 -583.356135 38 1 iter: 4 15:07:20 +1.10 -1.10 -634.618103 35 1 iter: 5 15:08:18 +1.18 -1.09 -635.857146 3 1 iter: 6 15:09:16 +0.53 -1.16 -583.422736 38 1 iter: 7 15:10:14 -0.25 -1.27 -541.558483 37 1 iter: 8 15:11:12 -0.90 -1.38 -542.903615 4 1 iter: 9 15:12:11 -0.46 -1.34 -543.718731 4 1 iter: 10 15:13:08 -0.66 -1.38 -532.431545 3 1 iter: 11 15:14:06 -0.88 -1.47 -531.728098 4 1 iter: 12 15:15:04 -1.21 -1.52 -534.120460 3 1 iter: 13 15:16:02 -1.45 -1.50 -528.626511 3 1 iter: 14 15:17:00 -1.69 -1.60 -535.300156 4 1 iter: 15 15:17:58 -1.86 -1.47 -528.721680 3 1 iter: 16 15:18:56 -2.00 -1.63 -529.130008 37 1 iter: 17 15:19:54 -1.89 -1.67 -530.319260 36 1 iter: 18 15:20:51 -1.90 -1.69 -533.090439 35 1 iter: 19 15:21:49 -1.98 -1.64 -528.893254 4 1 iter: 20 15:22:47 -2.46 -1.93 -527.542683 3 1 iter: 21 15:23:45 -2.76 -2.19 -527.497639 3 1 iter: 22 15:24:43 -2.85 -2.33 -527.690797 3 1 iter: 23 15:25:40 -3.26 -2.20 -527.794341 3 1 iter: 24 15:26:32 -3.57 -2.16 -527.427715 3 1 iter: 25 15:27:28 -3.61 -2.40 -527.615653 3 1 iter: 26 15:28:26 -3.34 -2.24 -527.389278 3 1 iter: 27 15:29:24 -3.46 -2.53 -527.371218 3 1 iter: 28 15:30:22 -3.50 -2.58 -527.339256 3 1 iter: 29 15:31:20 -3.74 -2.81 -527.373062 3 1 iter: 30 15:32:19 -4.22 -2.78 -527.344981 2 1 iter: 31 15:33:17 -3.98 -2.81 -527.335616 2 1 iter: 32 15:34:15 -4.45 -3.03 -527.336958 3 1 iter: 33 15:35:13 -4.59 -3.25 -527.344408 2 1 iter: 34 15:36:11 -4.78 -3.13 -527.336386 2 1 iter: 35 15:37:09 -4.59 -3.43 -527.337828 2 1 iter: 36 15:38:07 -4.93 -3.54 -527.336662 2 1 iter: 37 15:39:05 -5.24 -3.62 -527.333179 3 1 iter: 38 15:40:02 -5.69 -3.32 -527.334095 2 1 iter: 39 15:41:00 -5.70 -3.66 -527.336042 2 1 iter: 40 15:41:59 -5.86 -3.64 -527.334199 2 1 iter: 41 15:42:56 -6.19 -3.62 -527.333452 2 1 iter: 42 15:43:55 -6.17 -3.64 -527.334002 2 1 iter: 43 15:44:52 -6.27 -3.86 -527.334487 2 1 iter: 44 15:45:50 -6.63 -4.10 -527.334356 2 1 iter: 45 15:46:48 -6.51 -4.18 -527.334476 2 1 iter: 46 15:47:47 -6.52 -4.04 -527.335108 2 1 iter: 47 15:48:45 -7.15 -4.26 -527.334589 2 1 iter: 48 15:49:43 -7.32 -4.47 -527.334880 2 1 iter: 49 15:50:41 -7.37 -4.49 -527.334702 2 1 iter: 50 15:51:39 -7.28 -4.82 -527.334675 2 1 iter: 51 15:52:35 -7.88 -4.95 -527.334649 2 1 Converged after 51 iterations. Dipole moment: (-59.131690, -45.856279, -0.002957) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +417.348755 Potential: -577.047683 External: +0.000000 XC: -390.364640 Entropy (-ST): -1.739455 Local: +23.598646 -------------------------- Free energy: -528.204376 Extrapolated: -527.334649 Dipole-layer corrected work functions: 5.683316, 5.692288 eV Fermi level: -5.68780 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -5.76548 0.45666 0 334 -5.70721 0.36558 0 335 -5.64123 0.25709 0 336 -5.61144 0.21190 1 333 -5.76756 0.45964 1 334 -5.70852 0.36774 1 335 -5.68708 0.33212 1 336 -5.66371 0.29337 Gap: 0.020 eV Transition (v -> c): (s=0, k=0, n=334, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.01570 -0.31579 1 O -0.00016 -0.01529 0.54034 2 O -0.45164 0.00240 -0.66197 3 O 0.45108 0.00234 -0.66224 4 O -0.00555 0.27982 0.22639 5 O 0.00958 0.03570 0.38419 6 O -0.00734 0.00813 -0.06364 7 O 0.00887 0.00947 -0.05787 8 O -0.00413 0.01712 0.22997 9 O -0.01642 0.13464 0.39297 10 O 0.01564 0.03617 0.04145 11 O -0.03042 0.04686 0.03478 12 O 0.00685 -0.11926 0.06163 13 O -0.57433 1.64524 0.61347 14 O 0.00042 -0.00147 -0.32798 15 O -0.00157 0.01205 0.52726 16 O -0.45025 -0.00180 -0.66342 17 O 0.44975 -0.00165 -0.66381 18 O -0.01486 -0.22927 0.17151 19 O 0.00816 -0.05533 0.46453 20 O -0.02573 -0.00321 -0.06542 21 O 0.02687 -0.00546 -0.05968 22 O -0.00705 0.24251 0.32831 23 O -0.00900 0.05026 1.89915 24 O 0.17727 0.02233 0.05697 25 O -0.17074 0.00214 0.05342 26 O 0.02868 0.24644 0.23458 27 O -1.62713 -0.80978 0.97860 28 O 1.65136 -0.77191 1.07568 29 O 0.00025 0.00586 -0.33506 30 O -0.00009 0.00476 0.45624 31 O -0.45287 -0.00105 -0.66170 32 O 0.45255 -0.00118 -0.66184 33 O -0.00446 -0.02870 0.19038 34 O 0.00968 -0.04632 0.40140 35 O -0.03153 -0.01074 -0.05414 36 O 0.03174 -0.01012 -0.05145 37 O -0.01680 -0.27490 0.18865 38 O 0.01057 -0.19566 2.87473 39 O 0.13355 -0.05254 0.02339 40 O -0.13959 -0.05326 0.02179 41 O 0.02252 -0.01852 0.26702 42 O -0.15636 -0.49234 0.33762 43 O 0.13123 -0.46029 0.35841 44 O -0.00014 0.00379 1.43174 45 O -0.00014 0.00102 1.42551 46 O -0.00036 -0.00292 1.42249 47 Ru 0.00024 -0.00477 1.63713 48 Ru 0.00120 -0.00637 -2.42882 49 Ru 0.00017 0.03441 0.21768 50 Ru -0.00516 0.01706 -0.29149 51 Ru -0.00672 0.04587 0.02486 52 Ru -0.00335 -0.75696 -0.77398 53 Ru 0.05244 -0.36872 -1.01571 54 Ru -0.00156 -0.79198 -0.60833 55 Ru 0.00031 0.00331 1.64213 56 Ru 0.00130 0.01780 -2.39367 57 Ru 0.00633 -0.02981 0.33108 58 Ru -0.00409 -0.05198 -0.30779 59 Ru 0.00173 -0.02474 -0.17791 60 Ru 0.00373 0.27499 -1.94437 61 Ru -0.01970 -0.14018 -0.74606 62 Ru 0.00020 0.00172 1.63794 63 Ru 0.00076 -0.01066 -2.39894 64 Ru 0.00064 -0.02339 0.36002 65 Ru -0.00300 0.05090 -0.32398 66 Ru -0.00732 0.02022 -0.12049 67 Ru -0.00658 0.48156 -1.41593 68 Ru -0.00729 0.74221 -0.25274 69 O 0.01818 -0.13800 0.78682 70 O 0.57787 1.63513 0.63702 71 Ti 0.00020 0.43963 -2.17893 72 Ti 0.02703 -0.63767 -3.05674 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198744 0.001379 20.159743 ( 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 -0.003552 -0.010087 23.389381 ( 0.0000, 0.0000, 0.0000) 9 O 3.206235 -0.027843 22.719760 ( 0.0000, 0.0000, 0.0000) 10 O 1.251255 1.542482 21.423169 ( 0.0000, 0.0000, 0.0000) 11 O 5.148499 1.541766 21.421068 ( 0.0000, 0.0000, 0.0000) 12 O -0.002844 -0.036743 25.771139 ( 0.0000, 0.0000, 0.0000) 13 O 4.410218 1.507417 24.627938 ( 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 3.200586 3.104864 20.169145 ( 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 -0.009256 3.059449 23.393708 ( 0.0000, 0.0000, 0.0000) 23 O 3.201964 3.107052 22.708691 ( 0.0000, 0.0000, 0.0000) 24 O 1.237127 4.649267 21.426701 ( 0.0000, 0.0000, 0.0000) 25 O 5.160046 4.650706 21.424096 ( 0.0000, 0.0000, 0.0000) 26 O -0.001742 3.119971 25.790867 ( 0.0000, 0.0000, 0.0000) 27 O 4.439644 4.738832 24.627533 ( 0.0000, 0.0000, 0.0000) 28 O 1.943515 4.733935 24.591691 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198196 6.210678 20.162992 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006861 6.256870 23.369942 ( 0.0000, 0.0000, 0.0000) 38 O 3.199968 6.227833 22.580653 ( 0.0000, 0.0000, 0.0000) 39 O 1.241185 7.776878 21.407720 ( 0.0000, 0.0000, 0.0000) 40 O 5.158047 7.776705 21.405416 ( 0.0000, 0.0000, 0.0000) 41 O 0.012761 6.200812 26.027243 ( 0.0000, 0.0000, 0.0000) 42 O 4.408256 7.718716 24.725911 ( 0.0000, 0.0000, 0.0000) 43 O 1.977258 7.718777 24.700312 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002348 -0.002290 21.438416 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201039 1.529927 21.454638 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189970 -0.018715 24.910693 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005775 1.533489 24.695173 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000662 3.093738 21.440525 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199122 4.640192 21.416629 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003839 4.743283 24.759684 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001212 6.215664 21.415815 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200410 7.810086 21.424179 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004305 7.687236 24.753943 ( 0.0000, 0.0000, 0.0000) 69 O 3.173983 0.064969 26.615921 ( 0.0000, 0.0000, 0.0000) 70 O 1.973123 1.508287 24.612693 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194258 6.219798 24.493676 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192136 3.135716 24.614451 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:54:51 -1.51 +inf -529.695867 4 1 iter: 2 15:55:49 -1.17 -2.04 -630.460967 34 1 iter: 3 15:56:47 -1.54 -1.14 -528.726742 37 1 iter: 4 15:57:45 -2.18 -2.20 -528.159834 3 1 iter: 5 15:58:43 -2.74 -2.53 -528.108078 3 1 iter: 6 15:59:41 -3.17 -2.52 -528.035047 3 1 iter: 7 16:00:39 -3.60 -2.77 -527.985334 3 1 iter: 8 16:01:38 -3.06 -2.84 -527.937371 3 1 iter: 9 16:02:36 -3.50 -3.09 -527.939569 3 1 iter: 10 16:03:34 -3.79 -3.15 -527.941837 3 1 iter: 11 16:04:32 -3.89 -3.13 -527.935126 2 1 iter: 12 16:05:30 -4.10 -3.08 -527.934954 3 1 iter: 13 16:06:28 -4.34 -3.45 -527.945983 3 1 iter: 14 16:07:27 -4.76 -3.20 -527.938946 3 1 iter: 15 16:08:25 -4.98 -3.36 -527.936709 2 1 iter: 16 16:09:23 -5.13 -3.59 -527.937762 3 1 iter: 17 16:10:21 -5.29 -3.51 -527.935827 2 1 iter: 18 16:11:19 -5.46 -3.74 -527.933705 2 1 iter: 19 16:12:17 -6.05 -3.61 -527.935127 2 1 iter: 20 16:13:15 -6.13 -3.92 -527.934570 2 1 iter: 21 16:14:13 -6.16 -4.03 -527.934425 2 1 iter: 22 16:15:10 -6.11 -3.96 -527.933903 2 1 iter: 23 16:16:02 -6.25 -3.92 -527.934499 2 1 iter: 24 16:17:00 -6.39 -4.30 -527.934632 2 1 iter: 25 16:17:58 -6.68 -4.41 -527.934803 2 1 iter: 26 16:18:56 -7.15 -4.49 -527.935196 2 1 iter: 27 16:19:54 -7.28 -4.34 -527.934769 2 1 iter: 28 16:20:52 -7.17 -4.60 -527.934611 2 1 iter: 29 16:21:50 -7.63 -4.42 -527.934984 2 1 Converged after 29 iterations. Dipole moment: (-59.127259, -45.846729, -0.055811) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +415.505257 Potential: -575.999165 External: +0.000000 XC: -390.233333 Entropy (-ST): -1.727384 Local: +23.655948 -------------------------- Free energy: -528.798676 Extrapolated: -527.934984 Dipole-layer corrected work functions: 5.682363, 5.851688 eV Fermi level: -5.76703 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -5.84830 0.46180 0 334 -5.79977 0.38742 0 335 -5.72245 0.26025 0 336 -5.68825 0.20843 1 333 -5.84764 0.46086 1 334 -5.78313 0.36011 1 335 -5.76257 0.32591 1 336 -5.73866 0.28638 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 -0.01523 -0.31747 1 O -0.00008 -0.01417 0.54074 2 O -0.45047 0.00304 -0.66088 3 O 0.44993 0.00297 -0.66113 4 O -0.00317 0.23632 0.04497 5 O 0.00937 0.03853 0.38753 6 O -0.00677 0.00974 -0.05110 7 O 0.00818 0.01106 -0.04567 8 O -0.00118 0.01008 0.19034 9 O -0.00887 0.10140 0.29266 10 O 0.01215 0.03211 0.02691 11 O -0.02304 0.04024 0.02019 12 O 0.00321 -0.04811 -0.00039 13 O -0.29071 1.26763 0.56813 14 O 0.00037 -0.00509 -0.32990 15 O -0.00147 0.01401 0.50730 16 O -0.44924 -0.00162 -0.66325 17 O 0.44877 -0.00147 -0.66362 18 O -0.01115 -0.21110 0.08787 19 O 0.00844 -0.05365 0.44514 20 O -0.02535 -0.00591 -0.04985 21 O 0.02642 -0.00801 -0.04438 22 O -0.00592 0.21945 0.20172 23 O 0.00171 0.04576 1.13021 24 O 0.16458 0.02478 -0.00761 25 O -0.16138 0.00885 -0.00826 26 O 0.02050 0.18130 -0.02404 27 O -1.02332 -0.68991 0.90296 28 O 1.05463 -0.66949 0.99194 29 O 0.00024 0.00854 -0.33678 30 O -0.00008 0.00118 0.44531 31 O -0.45190 -0.00189 -0.66164 32 O 0.45155 -0.00201 -0.66176 33 O -0.00262 -0.00939 0.07681 34 O 0.00951 -0.05305 0.38422 35 O -0.02706 -0.00911 -0.03582 36 O 0.02728 -0.00852 -0.03320 37 O -0.01223 -0.27483 0.11415 38 O 0.01257 -0.08600 1.78002 39 O 0.12113 -0.04269 -0.00586 40 O -0.12047 -0.04357 -0.01202 41 O 0.01608 -0.03712 -0.01421 42 O 0.01169 -0.35051 0.30080 43 O -0.01433 -0.29655 0.32015 44 O -0.00014 0.00250 1.42681 45 O -0.00015 0.00230 1.42115 46 O -0.00038 -0.00331 1.41948 47 Ru 0.00023 -0.00469 1.63435 48 Ru 0.00114 -0.00830 -2.41718 49 Ru -0.00005 0.04460 0.13247 50 Ru -0.00505 0.01544 -0.29146 51 Ru -0.00618 -0.00001 0.03747 52 Ru -0.00581 -0.45143 -0.45899 53 Ru 0.02684 -0.12308 -0.07036 54 Ru 0.00286 -0.25554 -0.23480 55 Ru 0.00031 0.00279 1.64005 56 Ru 0.00131 0.01309 -2.37642 57 Ru 0.00579 -0.04087 0.28738 58 Ru -0.00398 -0.04783 -0.31403 59 Ru 0.00132 0.01543 -0.03309 60 Ru 0.00231 0.23868 -1.19596 61 Ru -0.01322 -0.11851 -0.37425 62 Ru 0.00020 0.00216 1.63699 63 Ru 0.00079 -0.00350 -2.38853 64 Ru 0.00042 -0.02234 0.29896 65 Ru -0.00287 0.04958 -0.32930 66 Ru -0.00594 0.01895 -0.00890 67 Ru -0.00832 0.13762 -0.75909 68 Ru -0.00623 0.30427 -0.05136 69 O 0.02630 -0.17538 -0.19672 70 O 0.33833 1.25846 0.58377 71 Ti 0.00378 0.19875 -1.78838 72 Ti 0.02856 -0.42459 -2.56989 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198694 0.005005 20.160551 ( 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 -0.003572 -0.009929 23.392305 ( 0.0000, 0.0000, 0.0000) 9 O 3.206095 -0.026277 22.724283 ( 0.0000, 0.0000, 0.0000) 10 O 1.251443 1.542974 21.423589 ( 0.0000, 0.0000, 0.0000) 11 O 5.148143 1.542384 21.421385 ( 0.0000, 0.0000, 0.0000) 12 O -0.002793 -0.037523 25.771175 ( 0.0000, 0.0000, 0.0000) 13 O 4.405600 1.526968 24.636617 ( 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 3.200414 3.101639 20.170539 ( 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 -0.009347 3.062805 23.396864 ( 0.0000, 0.0000, 0.0000) 23 O 3.201983 3.107752 22.726415 ( 0.0000, 0.0000, 0.0000) 24 O 1.239641 4.649643 21.426629 ( 0.0000, 0.0000, 0.0000) 25 O 5.157583 4.650836 21.424012 ( 0.0000, 0.0000, 0.0000) 26 O -0.001424 3.122775 25.790677 ( 0.0000, 0.0000, 0.0000) 27 O 4.423658 4.728249 24.641329 ( 0.0000, 0.0000, 0.0000) 28 O 1.959973 4.723675 24.606847 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198155 6.210522 20.164238 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007050 6.252686 23.371730 ( 0.0000, 0.0000, 0.0000) 38 O 3.200158 6.226449 22.608490 ( 0.0000, 0.0000, 0.0000) 39 O 1.243037 7.776222 21.407650 ( 0.0000, 0.0000, 0.0000) 40 O 5.156200 7.776035 21.405256 ( 0.0000, 0.0000, 0.0000) 41 O 0.013010 6.200259 26.027217 ( 0.0000, 0.0000, 0.0000) 42 O 4.408320 7.713284 24.730514 ( 0.0000, 0.0000, 0.0000) 43 O 1.977138 7.714152 24.705211 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002253 -0.002259 21.438978 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200952 1.522848 21.447438 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190395 -0.020755 24.908981 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005735 1.529236 24.691346 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000683 3.093946 21.439923 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199158 4.643849 21.397917 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004045 4.741464 24.753735 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001120 6.215954 21.415604 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200284 7.812414 21.412180 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004401 7.692164 24.753025 ( 0.0000, 0.0000, 0.0000) 69 O 3.174378 0.062325 26.613593 ( 0.0000, 0.0000, 0.0000) 70 O 1.978435 1.527698 24.621615 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194313 6.222986 24.466189 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192570 3.129108 24.575003 ( 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 16:24:13 -1.68 +inf -530.958864 4 1 iter: 2 16:25:11 -0.96 -1.95 -683.595518 37 1 iter: 3 16:26:09 -1.40 -1.05 -530.376205 37 1 iter: 4 16:27:07 -1.88 -1.96 -528.509399 4 1 iter: 5 16:28:05 -2.52 -2.57 -528.449021 3 1 iter: 6 16:29:03 -2.99 -2.68 -528.380100 3 1 iter: 7 16:30:00 -3.28 -2.71 -528.340736 3 1 iter: 8 16:30:59 -3.43 -2.83 -528.417912 3 1 iter: 9 16:31:57 -3.61 -2.46 -528.317289 3 1 iter: 10 16:32:55 -3.49 -2.93 -528.297640 3 1 iter: 11 16:33:53 -3.65 -2.95 -528.291092 3 1 iter: 12 16:34:51 -3.91 -3.20 -528.294083 2 1 iter: 13 16:35:48 -4.24 -3.24 -528.297167 3 1 iter: 14 16:36:46 -4.44 -3.12 -528.293957 2 1 iter: 15 16:37:45 -4.32 -2.96 -528.312284 3 1 iter: 16 16:38:43 -4.46 -3.00 -528.288896 3 1 iter: 17 16:39:41 -4.79 -3.56 -528.291038 2 1 iter: 18 16:40:39 -5.10 -3.51 -528.289799 2 1 iter: 19 16:41:36 -5.23 -3.76 -528.290530 2 1 iter: 20 16:42:28 -5.58 -3.67 -528.290443 2 1 iter: 21 16:43:26 -5.84 -3.75 -528.290553 2 1 iter: 22 16:44:24 -5.76 -3.79 -528.286165 3 1 iter: 23 16:45:22 -5.97 -3.58 -528.289623 3 1 iter: 24 16:46:20 -6.33 -4.07 -528.290167 2 1 iter: 25 16:47:18 -6.48 -3.86 -528.288990 2 1 iter: 26 16:48:16 -6.56 -4.24 -528.288908 2 1 iter: 27 16:49:14 -6.79 -4.36 -528.288806 2 1 iter: 28 16:50:12 -6.79 -4.39 -528.289533 2 1 iter: 29 16:51:10 -6.77 -4.33 -528.288387 2 1 iter: 30 16:52:08 -7.12 -4.20 -528.289109 2 1 iter: 31 16:53:06 -7.05 -4.34 -528.288905 2 1 iter: 32 16:54:04 -7.04 -4.74 -528.288876 2 1 iter: 33 16:55:02 -7.70 -4.73 -528.289014 2 1 Converged after 33 iterations. Dipole moment: (-59.124181, -45.960180, -0.085056) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +417.321596 Potential: -577.759212 External: +0.000000 XC: -390.670984 Entropy (-ST): -1.717891 Local: +23.678532 -------------------------- Free energy: -529.147960 Extrapolated: -528.289014 Dipole-layer corrected work functions: 5.681815, 5.939867 eV Fermi level: -5.81084 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -5.89439 0.46501 0 334 -5.85733 0.40945 0 335 -5.76642 0.26049 0 336 -5.73122 0.20723 1 333 -5.89225 0.46199 1 334 -5.82459 0.35621 1 335 -5.80317 0.32055 1 336 -5.77854 0.27996 Gap: 0.021 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 -0.01466 -0.31788 1 O -0.00007 -0.01184 0.54102 2 O -0.44972 0.00340 -0.66073 3 O 0.44919 0.00333 -0.66098 4 O -0.00225 0.15850 -0.04197 5 O 0.00918 0.03875 0.39114 6 O -0.00580 0.01158 -0.04534 7 O 0.00711 0.01287 -0.04018 8 O 0.00015 0.00874 0.14519 9 O -0.00977 0.07526 0.20497 10 O -0.00247 0.02940 0.02318 11 O -0.00532 0.03504 0.01636 12 O 0.00164 0.01041 -0.01406 13 O -0.11900 0.85585 0.51956 14 O 0.00033 -0.00698 -0.32958 15 O -0.00139 0.01275 0.49079 16 O -0.44844 -0.00135 -0.66372 17 O 0.44800 -0.00120 -0.66406 18 O -0.01139 -0.17885 0.03629 19 O 0.00871 -0.05057 0.43636 20 O -0.02632 -0.00810 -0.03862 21 O 0.02731 -0.01005 -0.03342 22 O -0.00028 0.20771 0.11179 23 O 0.00112 0.03968 0.27529 24 O 0.14065 0.02234 -0.04915 25 O -0.13875 0.01234 -0.04749 26 O 0.01415 0.14529 -0.14093 27 O -0.60066 -0.57089 0.85185 28 O 0.59224 -0.52966 0.89988 29 O 0.00023 0.01005 -0.33618 30 O -0.00010 -0.00112 0.43909 31 O -0.45075 -0.00251 -0.66201 32 O 0.45039 -0.00263 -0.66212 33 O -0.00179 0.00909 -0.00699 34 O 0.00936 -0.05695 0.37771 35 O -0.02470 -0.00828 -0.02252 36 O 0.02493 -0.00771 -0.01993 37 O -0.00143 -0.25391 0.06868 38 O 0.01968 -0.03156 0.83909 39 O 0.10024 -0.03818 -0.01375 40 O -0.09275 -0.03864 -0.02324 41 O 0.01262 -0.05362 -0.15035 42 O 0.06581 -0.20761 0.27748 43 O -0.05085 -0.16593 0.30145 44 O -0.00016 0.00222 1.42367 45 O -0.00017 0.00294 1.41989 46 O -0.00041 -0.00413 1.41735 47 Ru 0.00023 -0.00436 1.63345 48 Ru 0.00113 -0.01097 -2.40811 49 Ru -0.00006 0.05395 0.07080 50 Ru -0.00495 0.01391 -0.28916 51 Ru -0.00548 -0.02688 0.05651 52 Ru -0.00775 -0.29117 -0.29442 53 Ru 0.02223 0.01187 -0.06064 54 Ru 0.00854 0.02129 -0.00951 55 Ru 0.00032 0.00214 1.63912 56 Ru 0.00131 0.01167 -2.36510 57 Ru 0.00538 -0.04903 0.25594 58 Ru -0.00386 -0.04571 -0.31684 59 Ru 0.00055 0.04061 0.04126 60 Ru 0.00029 0.17827 -0.75515 61 Ru -0.00822 -0.10938 -0.13316 62 Ru 0.00019 0.00247 1.63662 63 Ru 0.00083 0.00130 -2.38335 64 Ru 0.00035 -0.02100 0.24645 65 Ru -0.00279 0.04916 -0.33226 66 Ru -0.00451 0.01578 0.04475 67 Ru -0.00666 0.04637 -0.38436 68 Ru -0.00413 0.08980 0.04641 69 O 0.02962 -0.16676 -0.24638 70 O 0.13087 0.88419 0.55521 71 Ti 0.00554 -0.02568 -1.11424 72 Ti 0.00597 -0.14384 -1.83893 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198643 0.008468 20.160128 ( 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 -0.003576 -0.009737 23.395427 ( 0.0000, 0.0000, 0.0000) 9 O 3.205885 -0.024634 22.728802 ( 0.0000, 0.0000, 0.0000) 10 O 1.251425 1.543588 21.424093 ( 0.0000, 0.0000, 0.0000) 11 O 5.147989 1.543122 21.421750 ( 0.0000, 0.0000, 0.0000) 12 O -0.002751 -0.037528 25.771006 ( 0.0000, 0.0000, 0.0000) 13 O 4.402409 1.545863 24.647428 ( 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 3.200176 3.097884 20.171507 ( 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 -0.009365 3.067120 23.399517 ( 0.0000, 0.0000, 0.0000) 23 O 3.201991 3.108584 22.734837 ( 0.0000, 0.0000, 0.0000) 24 O 1.242589 4.650102 21.425797 ( 0.0000, 0.0000, 0.0000) 25 O 5.154682 4.651072 21.423206 ( 0.0000, 0.0000, 0.0000) 26 O -0.001110 3.125919 25.788398 ( 0.0000, 0.0000, 0.0000) 27 O 4.409634 4.716140 24.659003 ( 0.0000, 0.0000, 0.0000) 28 O 1.973888 4.712397 24.625596 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198114 6.210644 20.164424 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.007107 6.247441 23.373336 ( 0.0000, 0.0000, 0.0000) 38 O 3.200545 6.225534 22.629123 ( 0.0000, 0.0000, 0.0000) 39 O 1.245151 7.775416 21.407427 ( 0.0000, 0.0000, 0.0000) 40 O 5.154217 7.775219 21.404851 ( 0.0000, 0.0000, 0.0000) 41 O 0.013285 6.199219 26.024816 ( 0.0000, 0.0000, 0.0000) 42 O 4.409314 7.708543 24.736302 ( 0.0000, 0.0000, 0.0000) 43 O 1.976384 7.710256 24.711484 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.002139 -0.002690 21.440081 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200801 1.516116 21.440617 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190898 -0.021137 24.906300 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005577 1.528341 24.690162 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000696 3.094670 21.440410 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199170 4.647673 21.380475 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004232 4.739172 24.749989 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001023 6.216285 21.416252 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200147 7.814055 21.402602 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004491 7.695070 24.753488 ( 0.0000, 0.0000, 0.0000) 69 O 3.174967 0.058946 26.610113 ( 0.0000, 0.0000, 0.0000) 70 O 1.981872 1.547101 24.633131 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194418 6.223248 24.441480 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192733 3.125306 24.535185 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:57:24 -1.73 +inf -531.257494 4 1 iter: 2 16:58:22 -0.97 -1.95 -684.000710 30 1 iter: 3 16:59:20 -1.41 -1.05 -530.411880 36 1 iter: 4 17:00:18 -1.90 -1.98 -528.696020 4 1 iter: 5 17:01:17 -2.57 -2.61 -528.656001 3 1 iter: 6 17:02:16 -3.21 -2.64 -528.558557 3 1 iter: 7 17:03:14 -3.59 -2.90 -528.531660 3 1 iter: 8 17:04:12 -3.57 -2.89 -528.513493 3 1 iter: 9 17:05:10 -3.70 -2.82 -528.531722 3 1 iter: 10 17:06:08 -3.64 -2.94 -528.496785 3 1 iter: 11 17:07:05 -3.88 -3.31 -528.504059 2 1 iter: 12 17:07:57 -4.22 -2.92 -528.496341 2 1 iter: 13 17:08:56 -4.29 -3.40 -528.502569 2 1 iter: 14 17:09:54 -4.59 -3.30 -528.492505 3 1 iter: 15 17:10:52 -4.78 -3.39 -528.496950 3 1 iter: 16 17:11:51 -5.12 -3.68 -528.497671 2 1 iter: 17 17:12:50 -5.25 -3.56 -528.494380 2 1 iter: 18 17:13:48 -5.79 -3.74 -528.494474 2 1 iter: 19 17:14:47 -5.98 -3.86 -528.495152 2 1 iter: 20 17:15:45 -6.20 -4.16 -528.494832 2 1 iter: 21 17:16:43 -6.38 -4.22 -528.495547 2 1 iter: 22 17:17:41 -6.31 -4.14 -528.496206 2 1 iter: 23 17:18:40 -6.65 -3.93 -528.494900 2 1 iter: 24 17:19:38 -6.54 -4.34 -528.495369 2 1 iter: 25 17:20:36 -6.72 -4.48 -528.495370 2 1 iter: 26 17:21:34 -7.06 -4.55 -528.495092 2 1 iter: 27 17:22:32 -7.48 -4.91 -528.495124 2 1 Converged after 27 iterations. Dipole moment: (-59.140443, -46.161114, -0.111398) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +420.191626 Potential: -580.275521 External: +0.000000 XC: -391.249308 Entropy (-ST): -1.710242 Local: +23.693200 -------------------------- Free energy: -529.350245 Extrapolated: -528.495124 Dipole-layer corrected work functions: 5.681817, 6.019789 eV Fermi level: -5.85080 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -5.93559 0.46675 0 334 -5.90810 0.42630 0 335 -5.80721 0.26180 0 336 -5.77121 0.20727 1 333 -5.93307 0.46320 1 334 -5.86325 0.35405 1 335 -5.83991 0.31520 1 336 -5.81465 0.27373 Gap: 0.023 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=335, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00018 -0.01405 -0.31931 1 O -0.00008 -0.00958 0.54251 2 O -0.45061 0.00374 -0.66142 3 O 0.45010 0.00367 -0.66166 4 O -0.00270 0.07344 -0.09397 5 O 0.00907 0.03749 0.39962 6 O -0.00385 0.01309 -0.04329 7 O 0.00504 0.01434 -0.03842 8 O -0.00196 0.01361 0.10718 9 O -0.01459 0.05073 0.14954 10 O -0.02274 0.02242 0.01926 11 O 0.01700 0.02604 0.01272 12 O 0.00131 0.05499 -0.00223 13 O 0.01116 0.52352 0.50494 14 O 0.00029 -0.00765 -0.33041 15 O -0.00129 0.01136 0.47664 16 O -0.44921 -0.00101 -0.66457 17 O 0.44879 -0.00086 -0.66486 18 O -0.01263 -0.14260 -0.02708 19 O 0.00894 -0.04653 0.43430 20 O -0.02827 -0.01021 -0.02975 21 O 0.02916 -0.01200 -0.02490 22 O 0.00827 0.18697 0.05290 23 O 0.00584 0.04010 -0.57314 24 O 0.10114 0.01571 -0.08060 25 O -0.10080 0.01164 -0.07789 26 O 0.00934 0.11883 -0.17962 27 O -0.21817 -0.38279 0.72306 28 O 0.22829 -0.36902 0.77400 29 O 0.00025 0.01060 -0.33654 30 O -0.00013 -0.00391 0.43520 31 O -0.45090 -0.00315 -0.66281 32 O 0.45053 -0.00329 -0.66290 33 O -0.00129 0.04200 -0.09798 34 O 0.00916 -0.05902 0.37718 35 O -0.02130 -0.00745 -0.01481 36 O 0.02153 -0.00691 -0.01225 37 O 0.01342 -0.21122 0.03443 38 O 0.02324 -0.03054 -0.04016 39 O 0.07266 -0.02949 -0.01617 40 O -0.06165 -0.02888 -0.02712 41 O 0.01062 -0.06531 -0.20027 42 O 0.05797 -0.08869 0.20933 43 O -0.04231 -0.08624 0.25586 44 O -0.00018 0.00261 1.42288 45 O -0.00021 0.00363 1.42091 46 O -0.00042 -0.00548 1.41665 47 Ru 0.00023 -0.00397 1.63295 48 Ru 0.00111 -0.01259 -2.40458 49 Ru 0.00002 0.06304 0.00857 50 Ru -0.00479 0.01268 -0.28433 51 Ru -0.00397 -0.04216 0.06836 52 Ru -0.00803 -0.17109 -0.19856 53 Ru 0.01559 0.11098 -0.04178 54 Ru 0.00654 0.18347 0.14262 55 Ru 0.00032 0.00201 1.63843 56 Ru 0.00130 0.01171 -2.36081 57 Ru 0.00485 -0.05768 0.22536 58 Ru -0.00368 -0.04498 -0.31827 59 Ru -0.00025 0.05455 0.07525 60 Ru -0.00147 0.09906 -0.41625 61 Ru -0.00900 -0.10474 0.04489 62 Ru 0.00019 0.00218 1.63623 63 Ru 0.00086 0.00374 -2.38488 64 Ru 0.00029 -0.01848 0.18991 65 Ru -0.00274 0.04912 -0.33405 66 Ru -0.00212 0.01012 0.06736 67 Ru -0.00415 0.01779 -0.13431 68 Ru -0.00041 -0.02599 0.10672 69 O 0.02808 -0.15169 -0.27498 70 O -0.02979 0.49661 0.46091 71 Ti 0.00279 -0.14397 -0.33266 72 Ti 0.01665 -0.04600 -0.91167 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198552 0.011833 20.158329 ( 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 -0.003632 -0.009325 23.399358 ( 0.0000, 0.0000, 0.0000) 9 O 3.205448 -0.022669 22.734501 ( 0.0000, 0.0000, 0.0000) 10 O 1.250930 1.544369 21.424779 ( 0.0000, 0.0000, 0.0000) 11 O 5.148268 1.544048 21.422229 ( 0.0000, 0.0000, 0.0000) 12 O -0.002692 -0.036527 25.771041 ( 0.0000, 0.0000, 0.0000) 13 O 4.400433 1.567342 24.663724 ( 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 3.199779 3.092948 20.171544 ( 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 -0.009195 3.073272 23.402272 ( 0.0000, 0.0000, 0.0000) 23 O 3.202113 3.109875 22.728383 ( 0.0000, 0.0000, 0.0000) 24 O 1.246204 4.650652 21.423812 ( 0.0000, 0.0000, 0.0000) 25 O 5.151103 4.651416 21.421282 ( 0.0000, 0.0000, 0.0000) 26 O -0.000735 3.130157 25.784087 ( 0.0000, 0.0000, 0.0000) 27 O 4.396771 4.701876 24.683169 ( 0.0000, 0.0000, 0.0000) 28 O 1.987037 4.698761 24.651501 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198062 6.211592 20.162633 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006851 6.240376 23.375034 ( 0.0000, 0.0000, 0.0000) 38 O 3.201220 6.224109 22.640800 ( 0.0000, 0.0000, 0.0000) 39 O 1.247761 7.774378 21.407037 ( 0.0000, 0.0000, 0.0000) 40 O 5.151885 7.774191 21.404150 ( 0.0000, 0.0000, 0.0000) 41 O 0.013663 6.197358 26.020065 ( 0.0000, 0.0000, 0.0000) 42 O 4.410603 7.703963 24.743612 ( 0.0000, 0.0000, 0.0000) 43 O 1.975467 7.706054 24.720066 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001998 -0.003691 21.442044 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200563 1.508466 21.432258 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191522 -0.019501 24.902451 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005385 1.530554 24.691747 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000698 3.096092 21.441897 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199148 4.651722 21.361304 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004543 4.735751 24.748239 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000929 6.216663 21.417735 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199995 7.816006 21.393473 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004543 7.696990 24.755536 ( 0.0000, 0.0000, 0.0000) 69 O 3.175832 0.054111 26.604293 ( 0.0000, 0.0000, 0.0000) 70 O 1.983516 1.568047 24.648633 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194513 6.221016 24.421491 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193244 3.121599 24.495360 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:24:55 -1.69 +inf -531.701348 4 1 iter: 2 17:25:53 -0.89 -1.93 -700.922277 36 1 iter: 3 17:26:51 -1.36 -1.03 -531.094118 36 1 iter: 4 17:27:49 -1.79 -1.92 -528.959409 4 1 iter: 5 17:28:47 -2.45 -2.42 -528.848336 3 1 iter: 6 17:29:45 -3.04 -2.53 -528.750822 3 1 iter: 7 17:30:41 -3.48 -2.62 -528.657304 2 1 iter: 8 17:31:34 -3.65 -2.89 -528.707979 3 1 iter: 9 17:32:33 -3.80 -2.53 -528.637065 3 1 iter: 10 17:33:30 -3.76 -3.04 -528.633650 3 1 iter: 11 17:34:29 -3.74 -2.98 -528.615386 3 1 iter: 12 17:35:27 -3.98 -3.14 -528.617142 2 1 iter: 13 17:36:25 -4.35 -3.14 -528.619207 3 1 iter: 14 17:37:23 -4.29 -3.19 -528.622873 3 1 iter: 15 17:38:21 -4.62 -3.26 -528.615209 3 1 iter: 16 17:39:19 -4.57 -3.44 -528.622011 2 1 iter: 17 17:40:17 -4.86 -3.37 -528.626933 2 1 iter: 18 17:41:15 -5.16 -3.17 -528.620094 2 1 iter: 19 17:42:13 -5.20 -3.49 -528.615918 3 1 iter: 20 17:43:11 -5.54 -3.85 -528.615977 2 1 iter: 21 17:44:10 -5.83 -3.91 -528.615582 2 1 iter: 22 17:45:08 -6.14 -3.96 -528.614812 2 1 iter: 23 17:46:06 -6.24 -4.14 -528.616607 2 1 iter: 24 17:47:04 -6.50 -3.80 -528.615993 2 1 iter: 25 17:48:02 -6.66 -3.99 -528.614956 2 1 iter: 26 17:49:00 -6.83 -4.26 -528.615395 2 1 iter: 27 17:49:58 -7.05 -4.42 -528.615304 2 1 iter: 28 17:50:57 -7.13 -4.36 -528.614794 2 1 iter: 29 17:51:55 -7.72 -4.51 -528.614954 2 1 Converged after 29 iterations. Dipole moment: (-59.190625, -46.480436, -0.134289) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +423.772107 Potential: -583.368804 External: +0.000000 XC: -391.866255 Entropy (-ST): -1.705416 Local: +23.700707 -------------------------- Free energy: -529.467661 Extrapolated: -528.614954 Dipole-layer corrected work functions: 5.681472, 6.088894 eV Fermi level: -5.88518 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -5.97053 0.46753 0 334 -5.94905 0.43631 0 335 -5.84358 0.26498 0 336 -5.80589 0.20770 1 333 -5.96867 0.46492 1 334 -5.89714 0.35324 1 335 -5.87153 0.31062 1 336 -5.84543 0.26794 Gap: 0.025 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00018 -0.01310 -0.31954 1 O -0.00010 -0.00742 0.54444 2 O -0.44989 0.00367 -0.66212 3 O 0.44940 0.00362 -0.66232 4 O -0.00322 -0.02380 -0.14089 5 O 0.00905 0.03345 0.41635 6 O 0.00006 0.01384 -0.04404 7 O 0.00093 0.01494 -0.03969 8 O -0.00931 0.03077 0.08069 9 O -0.02177 0.02920 0.11799 10 O -0.04619 0.01177 0.01474 11 O 0.04147 0.01341 0.00937 12 O 0.00161 0.08593 0.02057 13 O 0.16170 0.15536 0.39617 14 O 0.00026 -0.00751 -0.32968 15 O -0.00109 0.01000 0.46497 16 O -0.44835 -0.00066 -0.66512 17 O 0.44795 -0.00051 -0.66534 18 O -0.01378 -0.10979 -0.10071 19 O 0.00906 -0.04090 0.44023 20 O -0.02941 -0.01270 -0.02092 21 O 0.03015 -0.01424 -0.01659 22 O 0.02153 0.14962 0.00989 23 O 0.00599 0.03375 -1.25104 24 O 0.03725 0.00807 -0.10191 25 O -0.03699 0.00921 -0.10077 26 O 0.00551 0.08617 -0.14617 27 O 0.07523 -0.19833 0.56199 28 O -0.08590 -0.17175 0.61882 29 O 0.00027 0.01029 -0.33521 30 O -0.00017 -0.00696 0.43216 31 O -0.44924 -0.00338 -0.66342 32 O 0.44885 -0.00351 -0.66350 33 O -0.00123 0.09168 -0.16959 34 O 0.00879 -0.05869 0.38313 35 O -0.01654 -0.00574 -0.00944 36 O 0.01677 -0.00524 -0.00698 37 O 0.01852 -0.17523 0.02773 38 O 0.01591 -0.00888 -0.70494 39 O 0.03642 -0.01760 -0.01392 40 O -0.02673 -0.01508 -0.02312 41 O 0.00380 -0.06869 -0.20029 42 O 0.03654 -0.00214 0.13877 43 O -0.01721 -0.03441 0.19875 44 O -0.00019 0.00347 1.41724 45 O -0.00024 0.00325 1.41664 46 O -0.00042 -0.00613 1.41066 47 Ru 0.00024 -0.00349 1.63109 48 Ru 0.00104 -0.01241 -2.39545 49 Ru 0.00012 0.06998 -0.06076 50 Ru -0.00461 0.01194 -0.27487 51 Ru -0.00168 -0.04780 0.08090 52 Ru -0.00744 -0.03669 -0.11029 53 Ru 0.00120 0.16445 -0.06621 54 Ru 0.00419 0.24036 0.22600 55 Ru 0.00032 0.00172 1.63623 56 Ru 0.00124 0.01247 -2.35086 57 Ru 0.00399 -0.07182 0.18807 58 Ru -0.00340 -0.04501 -0.31593 59 Ru -0.00078 0.05332 0.07929 60 Ru -0.00148 0.00001 -0.09137 61 Ru -0.00367 -0.07786 0.16501 62 Ru 0.00018 0.00189 1.63407 63 Ru 0.00089 0.00382 -2.38228 64 Ru 0.00030 -0.00760 0.12126 65 Ru -0.00271 0.04882 -0.33116 66 Ru 0.00157 0.00548 0.06894 67 Ru 0.00005 -0.00883 0.06010 68 Ru 0.00339 -0.07227 0.12211 69 O 0.02244 -0.12439 -0.23451 70 O -0.12727 0.18591 0.41144 71 Ti -0.00117 -0.20886 0.36110 72 Ti 0.01316 0.04301 -0.01855 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198421 0.013891 20.154781 ( 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 -0.003878 -0.008386 23.403850 ( 0.0000, 0.0000, 0.0000) 9 O 3.204704 -0.020624 22.741163 ( 0.0000, 0.0000, 0.0000) 10 O 1.249710 1.545140 21.425569 ( 0.0000, 0.0000, 0.0000) 11 O 5.149229 1.544961 21.422773 ( 0.0000, 0.0000, 0.0000) 12 O -0.002610 -0.034423 25.771617 ( 0.0000, 0.0000, 0.0000) 13 O 4.401529 1.586568 24.682628 ( 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 3.199231 3.087274 20.169794 ( 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 -0.008655 3.080463 23.404796 ( 0.0000, 0.0000, 0.0000) 23 O 3.202286 3.111428 22.702925 ( 0.0000, 0.0000, 0.0000) 24 O 1.249428 4.651190 21.420655 ( 0.0000, 0.0000, 0.0000) 25 O 5.147921 4.651812 21.418173 ( 0.0000, 0.0000, 0.0000) 26 O -0.000340 3.134926 25.779082 ( 0.0000, 0.0000, 0.0000) 27 O 4.387294 4.687679 24.711012 ( 0.0000, 0.0000, 0.0000) 28 O 1.996457 4.685625 24.681771 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197996 6.214030 20.158476 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.006373 6.231986 23.377042 ( 0.0000, 0.0000, 0.0000) 38 O 3.201945 6.222745 22.639355 ( 0.0000, 0.0000, 0.0000) 39 O 1.250318 7.773301 21.406566 ( 0.0000, 0.0000, 0.0000) 40 O 5.149672 7.773172 21.403308 ( 0.0000, 0.0000, 0.0000) 41 O 0.014000 6.194813 26.013700 ( 0.0000, 0.0000, 0.0000) 42 O 4.411820 7.700135 24.751483 ( 0.0000, 0.0000, 0.0000) 43 O 1.974826 7.701870 24.729954 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001868 -0.005166 21.444928 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200263 1.501727 21.423496 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191997 -0.015929 24.897057 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005190 1.535111 24.696040 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000688 3.097961 21.444022 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199116 4.654646 21.344203 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004829 4.731881 24.749031 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000893 6.217044 21.419773 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199895 7.817857 21.386428 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004519 7.698197 24.758710 ( 0.0000, 0.0000, 0.0000) 69 O 3.176839 0.048400 26.597331 ( 0.0000, 0.0000, 0.0000) 70 O 1.983152 1.587778 24.667696 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194543 6.216381 24.412403 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.193858 3.118930 24.465025 ( 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 17:54:17 -1.75 +inf -530.382859 4 1 iter: 2 17:55:13 -1.26 -2.06 -623.911504 32 1 iter: 3 17:56:06 -1.52 -1.17 -529.211356 36 1 iter: 4 17:57:04 -2.22 -2.24 -529.085287 3 1 iter: 5 17:58:02 -3.00 -2.32 -528.765400 4 1 iter: 6 17:59:00 -3.41 -2.84 -528.747396 3 1 iter: 7 17:59:58 -3.70 -3.01 -528.716953 3 1 iter: 8 18:00:56 -3.63 -3.03 -528.724010 3 1 iter: 9 18:01:54 -4.18 -2.75 -528.711541 3 1 iter: 10 18:02:53 -3.95 -2.93 -528.705226 3 1 iter: 11 18:03:51 -4.17 -3.12 -528.710058 3 1 iter: 12 18:04:49 -4.26 -3.16 -528.704695 3 1 iter: 13 18:05:47 -4.38 -3.29 -528.702987 2 1 iter: 14 18:06:45 -4.32 -3.25 -528.724381 2 1 iter: 15 18:07:43 -4.72 -2.99 -528.716482 3 1 iter: 16 18:08:41 -4.80 -3.08 -528.706339 2 1 iter: 17 18:09:39 -4.93 -3.45 -528.705439 2 1 iter: 18 18:10:37 -5.16 -3.47 -528.701403 2 1 iter: 19 18:11:35 -5.58 -3.97 -528.701488 2 1 iter: 20 18:12:33 -5.99 -3.96 -528.701549 2 1 iter: 21 18:13:32 -6.17 -4.02 -528.701734 2 1 iter: 22 18:14:30 -6.25 -4.09 -528.701046 2 1 iter: 23 18:15:29 -6.53 -4.09 -528.702434 2 1 iter: 24 18:16:27 -6.65 -3.94 -528.700821 2 1 iter: 25 18:17:26 -6.55 -4.02 -528.701523 2 1 iter: 26 18:18:25 -6.60 -4.32 -528.701328 2 1 iter: 27 18:19:23 -6.81 -4.28 -528.701362 2 1 iter: 28 18:20:15 -7.28 -4.31 -528.701382 2 1 iter: 29 18:21:11 -7.32 -4.48 -528.701755 2 1 iter: 30 18:22:10 -7.20 -4.55 -528.700694 2 1 iter: 31 18:23:08 -7.30 -4.14 -528.701310 2 1 iter: 32 18:24:06 -7.52 -4.65 -528.701138 2 1 Converged after 32 iterations. Dipole moment: (-59.273269, -46.863815, -0.149052) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +425.353502 Potential: -584.761538 External: +0.000000 XC: -392.133200 Entropy (-ST): -1.705833 Local: +23.693014 -------------------------- Free energy: -529.554055 Extrapolated: -528.701138 Dipole-layer corrected work functions: 5.681476, 6.133688 eV Fermi level: -5.90758 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -5.99236 0.46673 0 334 -5.97205 0.43721 0 335 -5.86962 0.27081 0 336 -5.82840 0.20785 1 333 -5.99228 0.46662 1 334 -5.91924 0.35274 1 335 -5.89225 0.30783 1 336 -5.86619 0.26531 Gap: 0.027 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 -0.01197 -0.32046 1 O -0.00009 -0.00581 0.53796 2 O -0.45035 0.00332 -0.66195 3 O 0.44989 0.00328 -0.66211 4 O -0.00264 -0.10362 -0.18309 5 O 0.00921 0.02647 0.43635 6 O 0.00451 0.01300 -0.04964 7 O -0.00377 0.01381 -0.04600 8 O -0.01250 0.05373 0.05997 9 O -0.02860 0.01516 0.12262 10 O -0.06311 -0.00287 0.01333 11 O 0.05731 -0.00306 0.01086 12 O 0.00492 0.09316 0.06022 13 O 0.17354 0.00014 0.28241 14 O 0.00023 -0.00672 -0.32959 15 O -0.00077 0.00914 0.45209 16 O -0.44857 -0.00028 -0.66473 17 O 0.44821 -0.00015 -0.66486 18 O -0.01285 -0.08331 -0.16195 19 O 0.00884 -0.03577 0.44751 20 O -0.03012 -0.01492 -0.01462 21 O 0.03072 -0.01609 -0.01098 22 O 0.01588 0.09275 -0.03189 23 O 0.00480 0.02925 -1.27827 24 O -0.02891 0.00635 -0.10659 25 O 0.02961 0.00938 -0.10546 26 O 0.00052 0.03233 -0.03831 27 O 0.18526 -0.02500 0.41167 28 O -0.20801 -0.03654 0.43946 29 O 0.00030 0.00928 -0.33493 30 O -0.00016 -0.00986 0.42373 31 O -0.44887 -0.00334 -0.66318 32 O 0.44847 -0.00346 -0.66323 33 O -0.00157 0.12763 -0.17957 34 O 0.00847 -0.05400 0.39002 35 O -0.01161 -0.00329 -0.01132 36 O 0.01179 -0.00285 -0.00908 37 O 0.00965 -0.16209 0.04429 38 O 0.01137 -0.02753 -0.85189 39 O -0.00011 -0.00345 -0.00151 40 O 0.00299 0.00041 -0.00663 41 O -0.00786 -0.04770 -0.16756 42 O -0.01146 0.00275 0.07113 43 O 0.03584 -0.03317 0.11652 44 O -0.00016 0.00426 1.42226 45 O -0.00024 0.00188 1.42055 46 O -0.00040 -0.00559 1.41352 47 Ru 0.00024 -0.00300 1.63339 48 Ru 0.00090 -0.00886 -2.39421 49 Ru 0.00014 0.07208 -0.12752 50 Ru -0.00435 0.01153 -0.26390 51 Ru -0.00025 -0.03783 0.08716 52 Ru -0.00554 0.05583 -0.04723 53 Ru -0.00090 0.14809 -0.10425 54 Ru 0.00585 0.21000 0.23700 55 Ru 0.00033 0.00137 1.63821 56 Ru 0.00110 0.01269 -2.34901 57 Ru 0.00272 -0.09042 0.14558 58 Ru -0.00306 -0.04589 -0.31210 59 Ru -0.00058 0.03646 0.06133 60 Ru -0.00026 -0.06520 0.12479 61 Ru -0.00014 -0.04270 0.19803 62 Ru 0.00017 0.00167 1.63585 63 Ru 0.00085 0.00079 -2.38738 64 Ru 0.00018 0.01269 0.05206 65 Ru -0.00273 0.04875 -0.32472 66 Ru 0.00475 -0.00178 0.05824 67 Ru 0.00317 -0.02181 0.16803 68 Ru 0.00427 -0.05978 0.09359 69 O 0.00858 -0.08333 -0.16419 70 O -0.15733 -0.00434 0.30077 71 Ti 0.00141 -0.19920 0.65014 72 Ti 0.01097 0.07856 0.44686 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198259 0.014122 20.148648 ( 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 -0.004311 -0.006529 23.409100 ( 0.0000, 0.0000, 0.0000) 9 O 3.203521 -0.018408 22.749770 ( 0.0000, 0.0000, 0.0000) 10 O 1.247546 1.545762 21.426548 ( 0.0000, 0.0000, 0.0000) 11 O 5.151037 1.545713 21.423498 ( 0.0000, 0.0000, 0.0000) 12 O -0.002427 -0.031171 25.773381 ( 0.0000, 0.0000, 0.0000) 13 O 4.404419 1.605821 24.704546 ( 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 3.198519 3.080596 20.165535 ( 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 -0.007989 3.088474 23.406765 ( 0.0000, 0.0000, 0.0000) 23 O 3.202505 3.113353 22.662972 ( 0.0000, 0.0000, 0.0000) 24 O 1.251802 4.651817 21.416144 ( 0.0000, 0.0000, 0.0000) 25 O 5.145607 4.652334 21.413723 ( 0.0000, 0.0000, 0.0000) 26 O 0.000036 3.139767 25.774802 ( 0.0000, 0.0000, 0.0000) 27 O 4.379840 4.674145 24.743473 ( 0.0000, 0.0000, 0.0000) 28 O 2.003488 4.672620 24.716796 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197903 6.218400 20.152126 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005883 6.221407 23.379930 ( 0.0000, 0.0000, 0.0000) 38 O 3.202781 6.220685 22.628304 ( 0.0000, 0.0000, 0.0000) 39 O 1.252637 7.772276 21.406212 ( 0.0000, 0.0000, 0.0000) 40 O 5.147659 7.772266 21.402557 ( 0.0000, 0.0000, 0.0000) 41 O 0.014140 6.191863 26.005690 ( 0.0000, 0.0000, 0.0000) 42 O 4.412333 7.695931 24.759892 ( 0.0000, 0.0000, 0.0000) 43 O 1.975232 7.696881 24.740812 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001742 -0.006988 21.448997 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199908 1.495989 21.414145 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192486 -0.010933 24.889463 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004902 1.541456 24.702974 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000674 3.100109 21.446626 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199097 4.656378 21.329211 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005101 4.727698 24.752046 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000942 6.217348 21.422369 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199857 7.819614 21.381453 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004441 7.699316 24.762609 ( 0.0000, 0.0000, 0.0000) 69 O 3.177834 0.041900 26.589277 ( 0.0000, 0.0000, 0.0000) 70 O 1.980997 1.607053 24.690003 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194623 6.209692 24.412177 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194620 3.117041 24.441912 ( 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 18:26:27 -1.71 +inf -530.287922 4 1 iter: 2 18:27:25 -1.31 -2.09 -613.192514 36 1 iter: 3 18:28:23 -1.55 -1.20 -529.515865 37 1 iter: 4 18:29:21 -2.23 -2.16 -529.213835 3 1 iter: 5 18:30:19 -3.05 -2.29 -528.846044 4 1 iter: 6 18:31:17 -3.47 -2.76 -528.818104 3 1 iter: 7 18:32:15 -3.65 -2.98 -528.790203 3 1 iter: 8 18:33:13 -3.61 -3.03 -528.780712 3 1 iter: 9 18:34:11 -3.86 -2.97 -528.794313 3 1 iter: 10 18:35:09 -4.02 -3.04 -528.781525 3 1 iter: 11 18:36:07 -4.21 -3.30 -528.778135 3 1 iter: 12 18:37:06 -4.20 -3.35 -528.782670 3 1 iter: 13 18:38:04 -4.37 -3.36 -528.778135 2 1 iter: 14 18:39:02 -4.77 -3.60 -528.785935 3 1 iter: 15 18:39:59 -5.10 -3.22 -528.779498 3 1 iter: 16 18:40:57 -5.47 -3.72 -528.778739 2 1 iter: 17 18:41:56 -5.73 -3.77 -528.777822 2 1 iter: 18 18:42:48 -5.99 -3.95 -528.777219 2 1 iter: 19 18:43:45 -6.19 -3.87 -528.777941 2 1 iter: 20 18:44:43 -6.10 -4.12 -528.776179 2 1 iter: 21 18:45:41 -6.52 -3.76 -528.776895 2 1 iter: 22 18:46:39 -6.45 -3.96 -528.776922 2 1 iter: 23 18:47:38 -6.40 -4.19 -528.778232 2 1 iter: 24 18:48:36 -6.83 -4.12 -528.777172 2 1 iter: 25 18:49:34 -7.27 -4.27 -528.777456 1 1 iter: 26 18:50:32 -6.98 -4.67 -528.776873 2 1 iter: 27 18:51:30 -7.47 -4.24 -528.777219 2 1 Converged after 27 iterations. Dipole moment: (-59.359482, -47.290393, -0.159000) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +425.354499 Potential: -584.829631 External: +0.000000 XC: -392.106556 Entropy (-ST): -1.709298 Local: +23.659119 -------------------------- Free energy: -529.631868 Extrapolated: -528.777219 Dipole-layer corrected work functions: 5.681825, 6.164218 eV Fermi level: -5.92302 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.00636 0.46472 0 334 -5.98384 0.43168 0 335 -5.89121 0.28076 0 336 -5.84389 0.20793 1 333 -6.00876 0.46808 1 334 -5.93440 0.35228 1 335 -5.90621 0.30538 1 336 -5.88140 0.26494 Gap: 0.028 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.01097 -0.32175 1 O -0.00003 -0.00440 0.52695 2 O -0.45107 0.00285 -0.66308 3 O 0.45064 0.00284 -0.66318 4 O -0.00110 -0.15803 -0.20483 5 O 0.00962 0.01739 0.46366 6 O 0.01031 0.01058 -0.05977 7 O -0.00989 0.01097 -0.05703 8 O -0.00871 0.07661 0.03565 9 O -0.03579 0.02184 0.18336 10 O -0.06541 -0.01899 0.00707 11 O 0.05607 -0.02159 0.00874 12 O 0.01118 0.07349 0.10536 13 O 0.13240 -0.12372 0.16244 14 O 0.00022 -0.00538 -0.32962 15 O -0.00033 0.00909 0.44168 16 O -0.44901 0.00012 -0.66530 17 O 0.44870 0.00022 -0.66534 18 O -0.00763 -0.03746 -0.19297 19 O 0.00849 -0.03239 0.45772 20 O -0.03034 -0.01643 -0.01048 21 O 0.03078 -0.01710 -0.00765 22 O -0.00206 0.04064 -0.05634 23 O 0.00507 0.00143 -0.79502 24 O -0.08189 0.01018 -0.10275 25 O 0.08227 0.01066 -0.10274 26 O -0.00481 -0.05119 0.12155 27 O 0.27364 0.10544 0.19568 28 O -0.24565 0.06566 0.25017 29 O 0.00032 0.00790 -0.33500 30 O -0.00010 -0.01293 0.41523 31 O -0.44895 -0.00321 -0.66419 32 O 0.44856 -0.00332 -0.66422 33 O -0.00014 0.14091 -0.14071 34 O 0.00840 -0.04453 0.40129 35 O -0.00448 -0.00076 -0.02137 36 O 0.00456 -0.00038 -0.01944 37 O 0.00415 -0.11761 0.06743 38 O -0.00005 -0.06384 -0.57155 39 O -0.03811 0.01284 0.01652 40 O 0.03216 0.01660 0.01516 41 O -0.03203 -0.01395 -0.06354 42 O -0.06139 -0.05010 0.00353 43 O 0.05864 -0.03561 0.00201 44 O -0.00009 0.00484 1.42625 45 O -0.00022 0.00018 1.42038 46 O -0.00035 -0.00433 1.41345 47 Ru 0.00024 -0.00250 1.63373 48 Ru 0.00068 -0.00180 -2.39777 49 Ru 0.00007 0.06701 -0.20331 50 Ru -0.00401 0.01137 -0.25070 51 Ru 0.00019 -0.01591 0.07423 52 Ru -0.00385 0.10318 -0.01301 53 Ru -0.00342 0.09469 -0.10436 54 Ru 0.00664 0.10910 0.20251 55 Ru 0.00034 0.00114 1.63816 56 Ru 0.00090 0.01207 -2.35175 57 Ru 0.00108 -0.11263 0.08920 58 Ru -0.00270 -0.04758 -0.30696 59 Ru -0.00058 0.00888 0.01660 60 Ru 0.00057 -0.07250 0.19815 61 Ru 0.00224 0.00270 0.18086 62 Ru 0.00016 0.00131 1.63568 63 Ru 0.00075 -0.00507 -2.39648 64 Ru -0.00008 0.04247 -0.02398 65 Ru -0.00281 0.04914 -0.31439 66 Ru 0.00600 -0.01173 0.02826 67 Ru 0.00481 -0.02595 0.20569 68 Ru 0.00612 -0.00622 0.04609 69 O 0.02151 -0.04518 -0.10985 70 O -0.10165 -0.14464 0.15278 71 Ti 0.00147 -0.12466 0.56556 72 Ti 0.00120 0.09722 0.44792 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198131 0.011329 20.140593 ( 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 -0.004742 -0.003692 23.413450 ( 0.0000, 0.0000, 0.0000) 9 O 3.201985 -0.016288 22.759854 ( 0.0000, 0.0000, 0.0000) 10 O 1.244853 1.545788 21.427345 ( 0.0000, 0.0000, 0.0000) 11 O 5.153277 1.545775 21.424166 ( 0.0000, 0.0000, 0.0000) 12 O -0.002051 -0.027743 25.776819 ( 0.0000, 0.0000, 0.0000) 13 O 4.408288 1.617456 24.722744 ( 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 3.197906 3.075346 20.158989 ( 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 -0.007680 3.094764 23.407203 ( 0.0000, 0.0000, 0.0000) 23 O 3.202756 3.114569 22.624734 ( 0.0000, 0.0000, 0.0000) 24 O 1.251846 4.652492 21.411130 ( 0.0000, 0.0000, 0.0000) 25 O 5.145612 4.652910 21.408743 ( 0.0000, 0.0000, 0.0000) 26 O 0.000201 3.141881 25.775006 ( 0.0000, 0.0000, 0.0000) 27 O 4.379218 4.666639 24.769271 ( 0.0000, 0.0000, 0.0000) 28 O 2.004766 4.664653 24.745740 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197845 6.224066 20.145454 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005485 6.211930 23.383423 ( 0.0000, 0.0000, 0.0000) 38 O 3.203304 6.217742 22.613833 ( 0.0000, 0.0000, 0.0000) 39 O 1.253455 7.771847 21.406376 ( 0.0000, 0.0000, 0.0000) 40 O 5.146897 7.771984 21.402430 ( 0.0000, 0.0000, 0.0000) 41 O 0.013511 6.189708 25.999655 ( 0.0000, 0.0000, 0.0000) 42 O 4.411263 7.691393 24.765735 ( 0.0000, 0.0000, 0.0000) 43 O 1.976671 7.692462 24.748056 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001652 -0.008413 21.453135 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199593 1.493588 21.407031 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192778 -0.006174 24.881940 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004576 1.546939 24.711045 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000653 3.101621 21.448412 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199098 4.656531 21.321329 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005254 4.724967 24.756949 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001084 6.217303 21.424479 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199919 7.820578 21.381071 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004266 7.700679 24.765832 ( 0.0000, 0.0000, 0.0000) 69 O 3.179078 0.036574 26.582008 ( 0.0000, 0.0000, 0.0000) 70 O 1.978372 1.618260 24.708061 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194700 6.203413 24.419911 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.195134 3.117211 24.431049 ( 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 18:53:42 -1.90 +inf -529.493232 4 1 iter: 2 18:54:40 -1.66 -2.25 -575.618599 37 1 iter: 3 18:55:38 -1.85 -1.34 -529.364661 36 1 iter: 4 18:56:37 -2.55 -2.25 -528.968990 3 1 iter: 5 18:57:35 -3.47 -2.57 -528.846694 3 1 iter: 6 18:58:33 -3.86 -2.86 -528.833701 3 1 iter: 7 18:59:30 -4.06 -3.08 -528.823234 3 1 iter: 8 19:00:29 -3.92 -2.96 -528.827598 3 1 iter: 9 19:01:27 -4.28 -3.16 -528.824645 2 1 iter: 10 19:02:25 -4.47 -3.19 -528.828125 2 1 iter: 11 19:03:23 -4.30 -2.90 -528.838182 3 1 iter: 12 19:04:21 -4.51 -2.98 -528.824208 3 1 iter: 13 19:05:19 -4.42 -3.24 -528.822349 2 1 iter: 14 19:06:12 -4.80 -3.33 -528.814727 3 1 iter: 15 19:07:07 -5.50 -3.69 -528.819213 3 1 iter: 16 19:08:05 -5.71 -3.58 -528.818756 2 1 iter: 17 19:09:03 -5.72 -3.59 -528.816143 2 1 iter: 18 19:10:02 -6.21 -3.85 -528.817108 2 1 iter: 19 19:10:59 -6.36 -3.87 -528.816743 2 1 iter: 20 19:11:57 -5.82 -3.99 -528.815229 2 1 iter: 21 19:12:55 -6.45 -4.17 -528.815973 2 1 iter: 22 19:13:53 -6.37 -4.15 -528.815680 2 1 iter: 23 19:14:51 -6.65 -4.42 -528.815884 2 1 iter: 24 19:15:49 -7.08 -4.58 -528.815645 2 1 iter: 25 19:16:47 -7.32 -4.39 -528.815999 2 1 iter: 26 19:17:45 -7.50 -4.62 -528.815909 2 1 Converged after 26 iterations. Dipole moment: (-59.394316, -47.631335, -0.163117) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +424.052193 Potential: -583.779428 External: +0.000000 XC: -391.850299 Entropy (-ST): -1.713471 Local: +23.618362 -------------------------- Free energy: -529.672644 Extrapolated: -528.815909 Dipole-layer corrected work functions: 5.681158, 6.176042 eV Fermi level: -5.92860 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.01090 0.46325 0 334 -5.98375 0.42298 0 335 -5.90372 0.29207 0 336 -5.84933 0.20772 1 333 -6.01531 0.46942 1 334 -5.94037 0.35293 1 335 -5.91112 0.30427 1 336 -5.88771 0.26612 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 -0.01068 -0.32140 1 O 0.00005 -0.00324 0.51464 2 O -0.45031 0.00204 -0.66345 3 O 0.44991 0.00206 -0.66353 4 O -0.00013 -0.15896 -0.13294 5 O 0.00999 0.00910 0.48632 6 O 0.01656 0.00721 -0.07054 7 O -0.01640 0.00717 -0.06855 8 O 0.00068 0.07241 0.02342 9 O -0.02248 0.04655 0.22156 10 O -0.03994 -0.02657 0.00245 11 O 0.02898 -0.03226 0.00576 12 O 0.01378 0.03197 0.12530 13 O -0.00707 -0.12583 0.05802 14 O 0.00023 -0.00434 -0.32770 15 O 0.00007 0.00966 0.43584 16 O -0.44812 0.00050 -0.66501 17 O 0.44781 0.00057 -0.66499 18 O -0.00079 0.01522 -0.15756 19 O 0.00824 -0.03424 0.46265 20 O -0.02902 -0.01597 -0.00864 21 O 0.02936 -0.01618 -0.00640 22 O -0.00372 0.02017 -0.01924 23 O -0.00293 -0.02041 -0.08339 24 O -0.08070 0.00684 -0.08718 25 O 0.08650 0.00483 -0.09251 26 O -0.00590 -0.08768 0.22972 27 O 0.22398 0.12365 0.06157 28 O -0.18176 0.13048 0.12727 29 O 0.00033 0.00715 -0.33378 30 O -0.00002 -0.01485 0.41032 31 O -0.44814 -0.00275 -0.66462 32 O 0.44777 -0.00284 -0.66463 33 O 0.00198 0.12265 -0.07719 34 O 0.00858 -0.03120 0.40949 35 O 0.00365 0.00019 -0.03720 36 O -0.00366 0.00052 -0.03559 37 O 0.01511 -0.03695 0.05151 38 O -0.00936 -0.07853 -0.05683 39 O -0.05564 0.02180 0.04232 40 O 0.04769 0.02497 0.04400 41 O -0.04918 0.02315 0.04920 42 O -0.07928 -0.10741 -0.05384 43 O 0.05852 -0.05921 -0.05342 44 O -0.00001 0.00461 1.43353 45 O -0.00019 -0.00158 1.42193 46 O -0.00027 -0.00172 1.41599 47 Ru 0.00025 -0.00235 1.63418 48 Ru 0.00048 0.00591 -2.39951 49 Ru -0.00007 0.05282 -0.26784 50 Ru -0.00371 0.01003 -0.23823 51 Ru -0.00116 0.00899 0.04581 52 Ru -0.00371 0.03120 -0.04622 53 Ru -0.00246 0.01386 -0.07473 54 Ru 0.00813 -0.00186 0.15466 55 Ru 0.00033 0.00047 1.63789 56 Ru 0.00073 0.01039 -2.35232 57 Ru -0.00038 -0.13296 0.03004 58 Ru -0.00247 -0.04938 -0.30030 59 Ru -0.00219 -0.02025 -0.02779 60 Ru 0.00064 -0.01023 0.09237 61 Ru 0.00672 0.01430 0.15328 62 Ru 0.00015 0.00179 1.63547 63 Ru 0.00059 -0.01111 -2.40142 64 Ru -0.00037 0.07465 -0.07868 65 Ru -0.00294 0.05133 -0.30009 66 Ru 0.00363 -0.01213 -0.00002 67 Ru 0.00218 0.00318 0.14893 68 Ru 0.00408 0.04685 0.01136 69 O 0.02685 -0.02892 -0.07183 70 O 0.04339 -0.12041 0.05858 71 Ti 0.00084 -0.00956 0.24364 72 Ti -0.00049 0.04511 0.17277 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.198095 0.007797 20.136208 ( 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 -0.004834 -0.001679 23.415018 ( 0.0000, 0.0000, 0.0000) 9 O 3.201201 -0.014870 22.766463 ( 0.0000, 0.0000, 0.0000) 10 O 1.243464 1.545326 21.427596 ( 0.0000, 0.0000, 0.0000) 11 O 5.154351 1.545219 21.424441 ( 0.0000, 0.0000, 0.0000) 12 O -0.001708 -0.026298 25.779944 ( 0.0000, 0.0000, 0.0000) 13 O 4.409085 1.618306 24.728565 ( 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 3.197734 3.074268 20.154521 ( 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 -0.007646 3.096814 23.407047 ( 0.0000, 0.0000, 0.0000) 23 O 3.202762 3.114517 22.613450 ( 0.0000, 0.0000, 0.0000) 24 O 1.250469 4.652783 21.408261 ( 0.0000, 0.0000, 0.0000) 25 O 5.147111 4.653139 21.405781 ( 0.0000, 0.0000, 0.0000) 26 O 0.000142 3.140903 25.779136 ( 0.0000, 0.0000, 0.0000) 27 O 4.382999 4.666778 24.777174 ( 0.0000, 0.0000, 0.0000) 28 O 2.001903 4.664894 24.755667 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197867 6.227717 20.142343 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005083 6.208853 23.385213 ( 0.0000, 0.0000, 0.0000) 38 O 3.203271 6.215585 22.609255 ( 0.0000, 0.0000, 0.0000) 39 O 1.252689 7.772120 21.407189 ( 0.0000, 0.0000, 0.0000) 40 O 5.147544 7.772352 21.403196 ( 0.0000, 0.0000, 0.0000) 41 O 0.012466 6.189562 25.998994 ( 0.0000, 0.0000, 0.0000) 42 O 4.409595 7.688276 24.766297 ( 0.0000, 0.0000, 0.0000) 43 O 1.978058 7.690233 24.749046 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001606 -0.008620 21.455018 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199441 1.493384 21.404258 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192810 -0.004702 24.878686 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004346 1.548329 24.715933 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000607 3.101651 21.448375 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199108 4.656473 21.320716 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005171 4.724473 24.760992 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001182 6.217082 21.425028 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199969 7.820928 21.383549 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004149 7.701876 24.766901 ( 0.0000, 0.0000, 0.0000) 69 O 3.179890 0.034632 26.578778 ( 0.0000, 0.0000, 0.0000) 70 O 1.978576 1.619168 24.713891 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194731 6.201649 24.426079 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.195268 3.117988 24.431021 ( 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 19:19:57 -2.73 +inf -528.862672 2 1 iter: 2 19:20:55 -2.72 -2.73 -532.886417 2 1 iter: 3 19:21:53 -3.02 -1.83 -528.870214 3 1 iter: 4 19:22:51 -3.68 -2.85 -528.840081 3 1 iter: 5 19:23:48 -4.05 -3.02 -528.832684 3 1 iter: 6 19:24:47 -4.58 -3.33 -528.827803 3 1 iter: 7 19:25:45 -5.04 -3.53 -528.828929 2 1 iter: 8 19:26:43 -4.81 -3.51 -528.824091 3 1 iter: 9 19:27:37 -5.10 -3.51 -528.824627 2 1 iter: 10 19:28:32 -5.20 -3.61 -528.830349 2 1 iter: 11 19:29:29 -5.37 -3.44 -528.826033 2 1 iter: 12 19:30:27 -5.70 -3.73 -528.824789 3 1 iter: 13 19:31:25 -6.01 -3.90 -528.826054 2 1 iter: 14 19:32:23 -6.30 -4.24 -528.826871 2 1 iter: 15 19:33:21 -6.38 -3.94 -528.825745 2 1 iter: 16 19:34:19 -6.58 -4.30 -528.825883 2 1 iter: 17 19:35:16 -6.75 -4.48 -528.825955 2 1 iter: 18 19:36:14 -6.91 -4.51 -528.825681 2 1 iter: 19 19:37:12 -7.25 -4.45 -528.825743 2 1 iter: 20 19:38:10 -7.36 -4.52 -528.826094 2 1 iter: 21 19:39:08 -7.39 -4.53 -528.825718 2 1 iter: 22 19:40:06 -7.48 -4.73 -528.825751 2 1 Converged after 22 iterations. Dipole moment: (-59.394875, -47.705601, -0.162572) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +422.926700 Potential: -582.853136 External: +0.000000 XC: -391.648694 Entropy (-ST): -1.715290 Local: +23.607024 -------------------------- Free energy: -529.683396 Extrapolated: -528.825751 Dipole-layer corrected work functions: 5.680989, 6.174220 eV Fermi level: -5.92760 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.00951 0.46269 0 334 -5.98081 0.41998 0 335 -5.90619 0.29778 0 336 -5.84793 0.20715 1 333 -6.01446 0.46963 1 334 -5.93927 0.35276 1 335 -5.90995 0.30399 1 336 -5.88713 0.26678 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 -0.01079 -0.32189 1 O 0.00007 -0.00239 0.50977 2 O -0.45061 0.00162 -0.66330 3 O 0.45021 0.00164 -0.66338 4 O -0.00010 -0.13184 -0.05578 5 O 0.01002 0.00609 0.49390 6 O 0.01976 0.00501 -0.07559 7 O -0.01965 0.00480 -0.07384 8 O 0.00468 0.05848 0.03657 9 O -0.00586 0.03947 0.18799 10 O -0.00954 -0.02653 0.00031 11 O 0.00068 -0.03264 0.00337 12 O 0.01084 0.00780 0.11653 13 O -0.05842 -0.06657 0.01870 14 O 0.00024 -0.00420 -0.32724 15 O 0.00018 0.01037 0.43378 16 O -0.44851 0.00064 -0.66461 17 O 0.44819 0.00069 -0.66459 18 O 0.00117 0.03040 -0.09241 19 O 0.00807 -0.03929 0.45967 20 O -0.02810 -0.01444 -0.00921 21 O 0.02844 -0.01445 -0.00714 22 O 0.00020 0.00881 0.01849 23 O -0.00419 -0.01605 0.20897 24 O -0.05290 0.00126 -0.07129 25 O 0.06096 0.00123 -0.08040 26 O -0.00472 -0.06614 0.21933 27 O 0.09945 0.09296 -0.01480 28 O -0.05426 0.09445 0.05153 29 O 0.00031 0.00712 -0.33385 30 O 0.00002 -0.01496 0.41021 31 O -0.44865 -0.00250 -0.66456 32 O 0.44830 -0.00258 -0.66457 33 O 0.00256 0.09141 -0.00140 34 O 0.00862 -0.02264 0.41021 35 O 0.00844 -0.00033 -0.04869 36 O -0.00848 -0.00004 -0.04719 37 O 0.01781 -0.01442 0.04423 38 O -0.00931 -0.07580 0.14899 39 O -0.04834 0.02273 0.06062 40 O 0.04130 0.02459 0.06343 41 O -0.04576 0.04064 0.07595 42 O -0.03794 -0.10353 -0.06305 43 O 0.03215 -0.05725 -0.05445 44 O 0.00002 0.00396 1.43770 45 O -0.00017 -0.00205 1.42308 46 O -0.00022 0.00003 1.41815 47 Ru 0.00025 -0.00242 1.63624 48 Ru 0.00041 0.00965 -2.40341 49 Ru -0.00009 0.03889 -0.29708 50 Ru -0.00357 0.00870 -0.23771 51 Ru -0.00249 0.01601 0.03420 52 Ru -0.00397 -0.03363 -0.05701 53 Ru 0.00038 -0.03011 -0.07363 54 Ru 0.00963 -0.02647 0.12179 55 Ru 0.00032 0.00012 1.63952 56 Ru 0.00065 0.00869 -2.35606 57 Ru -0.00074 -0.13834 -0.00262 58 Ru -0.00244 -0.04949 -0.29980 59 Ru -0.00262 -0.02363 -0.02689 60 Ru 0.00088 0.02908 0.00267 61 Ru 0.00894 0.00443 0.12818 62 Ru 0.00015 0.00221 1.63712 63 Ru 0.00050 -0.01382 -2.40607 64 Ru -0.00044 0.08905 -0.09488 65 Ru -0.00298 0.05263 -0.29468 66 Ru 0.00217 -0.00862 -0.00089 67 Ru -0.00086 0.02027 0.09110 68 Ru 0.00182 0.04594 -0.00070 69 O 0.02529 -0.03207 -0.04506 70 O 0.06580 -0.06347 0.01541 71 Ti 0.00089 0.02311 0.07351 72 Ti 0.00286 0.02194 0.04132 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.198085 0.002823 20.132989 ( 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 -0.004759 0.000555 23.416209 ( 0.0000, 0.0000, 0.0000) 9 O 3.200743 -0.013488 22.773311 ( 0.0000, 0.0000, 0.0000) 10 O 1.242645 1.544433 21.427654 ( 0.0000, 0.0000, 0.0000) 11 O 5.154841 1.544128 21.424598 ( 0.0000, 0.0000, 0.0000) 12 O -0.001305 -0.025514 25.784046 ( 0.0000, 0.0000, 0.0000) 13 O 4.408351 1.615138 24.730261 ( 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 3.197719 3.074921 20.150306 ( 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 -0.007650 3.097418 23.407098 ( 0.0000, 0.0000, 0.0000) 23 O 3.202662 3.114001 22.613417 ( 0.0000, 0.0000, 0.0000) 24 O 1.248299 4.652903 21.405447 ( 0.0000, 0.0000, 0.0000) 25 O 5.149518 4.653247 21.402712 ( 0.0000, 0.0000, 0.0000) 26 O -0.000031 3.138517 25.786382 ( 0.0000, 0.0000, 0.0000) 27 O 4.388421 4.670282 24.778322 ( 0.0000, 0.0000, 0.0000) 28 O 1.997950 4.668402 24.759121 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197942 6.231417 20.140997 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004506 6.207733 23.386876 ( 0.0000, 0.0000, 0.0000) 38 O 3.202987 6.212989 22.609186 ( 0.0000, 0.0000, 0.0000) 39 O 1.250987 7.772863 21.408982 ( 0.0000, 0.0000, 0.0000) 40 O 5.149008 7.773180 21.405056 ( 0.0000, 0.0000, 0.0000) 41 O 0.010892 6.190588 26.000762 ( 0.0000, 0.0000, 0.0000) 42 O 4.407886 7.684905 24.764452 ( 0.0000, 0.0000, 0.0000) 43 O 1.979466 7.688329 24.747469 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001539 -0.008275 21.456501 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199300 1.493285 21.402511 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192776 -0.004770 24.876074 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004032 1.548362 24.720992 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000524 3.101011 21.447658 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199134 4.656762 21.322417 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004901 4.724655 24.766096 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001285 6.216746 21.425169 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199985 7.821282 21.387827 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004048 7.703159 24.767272 ( 0.0000, 0.0000, 0.0000) 69 O 3.180783 0.033416 26.576497 ( 0.0000, 0.0000, 0.0000) 70 O 1.979943 1.616102 24.715514 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194759 6.201461 24.432484 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.195347 3.119293 24.435546 ( 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 19:42:18 -2.79 +inf -528.869679 3 1 iter: 2 19:43:15 -2.70 -2.73 -533.223873 3 1 iter: 3 19:44:13 -2.89 -1.81 -528.855363 3 1 iter: 4 19:45:11 -3.58 -2.99 -528.839889 3 1 iter: 5 19:46:09 -4.37 -3.17 -528.835518 3 1 iter: 6 19:47:07 -4.77 -3.57 -528.834735 2 1 iter: 7 19:48:05 -5.04 -3.56 -528.838950 3 1 iter: 8 19:49:03 -5.27 -3.53 -528.837599 2 1 iter: 9 19:50:01 -5.50 -3.59 -528.834815 2 1 iter: 10 19:50:59 -5.58 -3.85 -528.836818 2 1 iter: 11 19:51:57 -5.51 -3.62 -528.835309 3 1 iter: 12 19:52:55 -5.73 -3.89 -528.834297 2 1 iter: 13 19:53:53 -6.19 -4.24 -528.833464 2 1 iter: 14 19:54:48 -6.66 -3.94 -528.834463 2 1 iter: 15 19:55:41 -6.75 -4.31 -528.834576 2 1 iter: 16 19:56:40 -6.79 -4.28 -528.834353 2 1 iter: 17 19:57:37 -7.24 -4.51 -528.834437 2 1 iter: 18 19:58:35 -7.36 -4.52 -528.834459 2 1 iter: 19 19:59:33 -7.37 -4.49 -528.834406 2 1 iter: 20 20:00:31 -7.38 -4.80 -528.834330 2 1 iter: 21 20:01:30 -7.77 -4.72 -528.834636 2 1 Converged after 21 iterations. Dipole moment: (-59.388804, -47.605726, -0.161195) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +421.718261 Potential: -581.865578 External: +0.000000 XC: -391.435886 Entropy (-ST): -1.715472 Local: +23.606302 -------------------------- Free energy: -529.692372 Extrapolated: -528.834636 Dipole-layer corrected work functions: 5.680745, 6.169796 eV Fermi level: -5.92527 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.00749 0.46313 0 334 -5.97763 0.41866 0 335 -5.90667 0.30242 0 336 -5.84530 0.20673 1 333 -6.01238 0.46998 1 334 -5.93717 0.35314 1 335 -5.90757 0.30391 1 336 -5.88433 0.26604 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=335, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 -0.01095 -0.32179 1 O 0.00006 -0.00114 0.50796 2 O -0.44968 0.00166 -0.66348 3 O 0.44930 0.00168 -0.66356 4 O -0.00119 -0.05493 0.03036 5 O 0.00983 0.00474 0.50055 6 O 0.02199 0.00256 -0.07663 7 O -0.02186 0.00230 -0.07489 8 O 0.00525 0.04110 0.05729 9 O 0.00188 0.03057 0.13731 10 O 0.02402 -0.01874 -0.00386 11 O -0.02907 -0.02244 -0.00132 12 O 0.00567 -0.02004 0.08695 13 O -0.05145 0.02754 -0.00036 14 O 0.00025 -0.00436 -0.32660 15 O 0.00018 0.01172 0.43290 16 O -0.44772 0.00056 -0.66461 17 O 0.44739 0.00059 -0.66461 18 O 0.00152 0.02748 0.00794 19 O 0.00792 -0.04743 0.45392 20 O -0.02705 -0.01166 -0.00971 21 O 0.02742 -0.01157 -0.00763 22 O 0.00334 -0.00172 0.06040 23 O -0.00594 -0.01536 0.29268 24 O -0.00871 -0.00384 -0.05094 25 O 0.01427 0.00170 -0.05898 26 O -0.00177 -0.02165 0.16874 27 O -0.04631 0.02675 -0.00665 28 O 0.06946 0.02429 0.02391 29 O 0.00029 0.00724 -0.33370 30 O 0.00000 -0.01494 0.41272 31 O -0.44820 -0.00251 -0.66478 32 O 0.44788 -0.00258 -0.66480 33 O 0.00248 0.05402 0.08143 34 O 0.00862 -0.01352 0.40978 35 O 0.01329 -0.00183 -0.05869 36 O -0.01334 -0.00158 -0.05724 37 O 0.01665 -0.00694 0.04209 38 O -0.00590 -0.05313 0.23201 39 O -0.02537 0.01719 0.07367 40 O 0.02215 0.01623 0.07839 41 O -0.03104 0.04508 0.06600 42 O 0.02969 -0.06204 -0.04621 43 O -0.02441 -0.02889 -0.03899 44 O 0.00001 0.00309 1.44205 45 O -0.00016 -0.00143 1.42476 46 O -0.00016 0.00111 1.42128 47 Ru 0.00025 -0.00236 1.63538 48 Ru 0.00042 0.01242 -2.40547 49 Ru -0.00006 0.02109 -0.31367 50 Ru -0.00337 0.00759 -0.23860 51 Ru -0.00364 0.01786 0.03007 52 Ru -0.00381 -0.07033 -0.04313 53 Ru 0.00294 -0.05773 -0.05591 54 Ru 0.00704 -0.01898 0.10025 55 Ru 0.00030 0.00028 1.63828 56 Ru 0.00060 0.00644 -2.35837 57 Ru -0.00074 -0.13852 -0.02715 58 Ru -0.00246 -0.04927 -0.29898 59 Ru -0.00219 -0.01941 -0.00631 60 Ru 0.00150 0.04041 -0.05819 61 Ru 0.01118 -0.00877 0.10931 62 Ru 0.00015 0.00200 1.63590 63 Ru 0.00044 -0.01552 -2.40756 64 Ru -0.00030 0.09953 -0.09172 65 Ru -0.00295 0.05364 -0.28851 66 Ru 0.00099 -0.00368 0.00981 67 Ru -0.00360 0.01946 0.03568 68 Ru 0.00211 0.02526 0.00761 69 O 0.02252 -0.04715 -0.03797 70 O 0.04828 0.01465 0.00608 71 Ti 0.00042 0.02233 -0.05174 72 Ti 0.00772 0.00554 -0.04229 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.198050 -0.002076 20.131049 ( 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 -0.004607 0.003142 23.418310 ( 0.0000, 0.0000, 0.0000) 9 O 3.200384 -0.011807 22.781377 ( 0.0000, 0.0000, 0.0000) 10 O 1.242493 1.543371 21.427607 ( 0.0000, 0.0000, 0.0000) 11 O 5.154640 1.542844 21.424682 ( 0.0000, 0.0000, 0.0000) 12 O -0.000882 -0.025291 25.788964 ( 0.0000, 0.0000, 0.0000) 13 O 4.407062 1.613072 24.731579 ( 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 3.197732 3.075952 20.147240 ( 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 -0.007588 3.097822 23.408323 ( 0.0000, 0.0000, 0.0000) 23 O 3.202462 3.113263 22.618136 ( 0.0000, 0.0000, 0.0000) 24 O 1.246439 4.652918 21.402194 ( 0.0000, 0.0000, 0.0000) 25 O 5.151657 4.653384 21.399115 ( 0.0000, 0.0000, 0.0000) 26 O -0.000201 3.136246 25.795334 ( 0.0000, 0.0000, 0.0000) 27 O 4.391935 4.673588 24.779295 ( 0.0000, 0.0000, 0.0000) 28 O 1.995951 4.671654 24.762365 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198049 6.235425 20.141580 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003727 6.206677 23.389041 ( 0.0000, 0.0000, 0.0000) 38 O 3.202656 6.209971 22.612842 ( 0.0000, 0.0000, 0.0000) 39 O 1.249167 7.773782 21.411871 ( 0.0000, 0.0000, 0.0000) 40 O 5.150585 7.774141 21.408098 ( 0.0000, 0.0000, 0.0000) 41 O 0.009060 6.192264 26.003295 ( 0.0000, 0.0000, 0.0000) 42 O 4.407269 7.681214 24.762111 ( 0.0000, 0.0000, 0.0000) 43 O 1.979948 7.686416 24.745443 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001415 -0.007669 21.458317 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199113 1.492024 21.400484 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192800 -0.005867 24.873089 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003657 1.548270 24.727178 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000418 3.100147 21.447077 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199185 4.657645 21.323033 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004456 4.724630 24.772500 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001390 6.216407 21.425549 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199928 7.821803 21.392185 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003914 7.704483 24.767843 ( 0.0000, 0.0000, 0.0000) 69 O 3.181935 0.031472 26.573723 ( 0.0000, 0.0000, 0.0000) 70 O 1.981734 1.613799 24.716965 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194789 6.201547 24.437065 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.195567 3.120579 24.438991 ( 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 20:03:41 -2.70 +inf -529.271331 3 1 iter: 2 20:04:40 -1.73 -2.24 -574.810275 3 1 iter: 3 20:05:37 -1.98 -1.33 -529.783878 3 1 iter: 4 20:06:37 -2.53 -2.21 -528.945076 3 1 iter: 5 20:07:35 -3.06 -2.67 -528.861326 3 1 iter: 6 20:08:33 -3.56 -3.17 -528.847468 3 1 iter: 7 20:09:31 -3.96 -3.34 -528.841858 2 1 iter: 8 20:10:29 -4.66 -3.35 -528.856484 3 1 iter: 9 20:11:27 -4.79 -3.14 -528.844367 2 1 iter: 10 20:12:24 -5.04 -3.63 -528.847833 2 1 iter: 11 20:13:22 -5.30 -3.44 -528.847672 3 1 iter: 12 20:14:20 -5.34 -3.38 -528.843328 2 1 iter: 13 20:15:18 -5.49 -3.88 -528.840783 3 1 iter: 14 20:16:16 -6.07 -3.98 -528.841820 2 1 iter: 15 20:17:14 -6.22 -4.24 -528.841855 2 1 iter: 16 20:18:11 -6.44 -4.31 -528.841369 2 1 iter: 17 20:19:09 -6.84 -4.29 -528.842028 2 1 iter: 18 20:20:06 -7.06 -4.39 -528.842045 2 1 iter: 19 20:20:58 -7.19 -4.53 -528.841536 2 1 iter: 20 20:21:56 -7.31 -4.55 -528.841694 2 1 iter: 21 20:22:54 -7.63 -4.69 -528.841866 2 1 Converged after 21 iterations. Dipole moment: (-59.396721, -47.411543, -0.160802) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +420.577688 Potential: -580.938370 External: +0.000000 XC: -391.237279 Entropy (-ST): -1.715865 Local: +23.614028 -------------------------- Free energy: -529.699798 Extrapolated: -528.841866 Dipole-layer corrected work functions: 5.680836, 6.168695 eV Fermi level: -5.92477 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.00732 0.46360 0 334 -5.97765 0.41948 0 335 -5.90928 0.30757 0 336 -5.84434 0.20607 1 333 -6.01199 0.47014 1 334 -5.93658 0.35300 1 335 -5.90703 0.30385 1 336 -5.88315 0.26496 Gap: 0.027 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 -0.01097 -0.32074 1 O 0.00003 0.00048 0.50805 2 O -0.44934 0.00159 -0.66442 3 O 0.44898 0.00161 -0.66450 4 O -0.00159 0.02811 0.09284 5 O 0.00944 0.00333 0.51086 6 O 0.02237 0.00000 -0.07540 7 O -0.02220 -0.00023 -0.07363 8 O 0.00216 0.02159 0.06825 9 O -0.00311 0.02284 0.05936 10 O 0.04385 -0.00804 -0.00970 11 O -0.04610 -0.00773 -0.00740 12 O -0.00042 -0.04032 0.05946 13 O -0.00914 0.08711 -0.00025 14 O 0.00028 -0.00451 -0.32456 15 O 0.00017 0.01251 0.43277 16 O -0.44760 0.00044 -0.66547 17 O 0.44728 0.00045 -0.66548 18 O 0.00150 0.01372 0.08108 19 O 0.00768 -0.05788 0.44916 20 O -0.02749 -0.00801 -0.00908 21 O 0.02787 -0.00783 -0.00696 22 O 0.00458 -0.00768 0.08992 23 O -0.00776 -0.01317 0.20245 24 O 0.03240 -0.00561 -0.02956 25 O -0.03082 0.00022 -0.03359 26 O 0.00124 0.01066 0.11186 27 O -0.11851 -0.02631 0.00366 28 O 0.12160 -0.02509 0.03108 29 O 0.00025 0.00729 -0.33214 30 O -0.00005 -0.01425 0.41699 31 O -0.44829 -0.00240 -0.66563 32 O 0.44801 -0.00246 -0.66565 33 O 0.00170 0.02140 0.11948 34 O 0.00862 -0.00199 0.41186 35 O 0.01764 -0.00366 -0.06741 36 O -0.01769 -0.00351 -0.06598 37 O 0.01284 -0.01104 0.03931 38 O -0.00001 -0.01857 0.17590 39 O -0.00178 0.00930 0.07354 40 O -0.00328 0.00448 0.08375 41 O -0.01141 0.03857 0.04699 42 O 0.07384 -0.00020 -0.01756 43 O -0.06978 0.00645 -0.01856 44 O -0.00003 0.00198 1.44127 45 O -0.00014 -0.00101 1.42198 46 O -0.00011 0.00240 1.41986 47 Ru 0.00025 -0.00218 1.63574 48 Ru 0.00043 0.01438 -2.40879 49 Ru -0.00002 0.00430 -0.32955 50 Ru -0.00309 0.00644 -0.23869 51 Ru -0.00381 0.01844 0.02938 52 Ru -0.00299 -0.06173 0.00134 53 Ru 0.00491 -0.05659 -0.04410 54 Ru 0.00401 0.00051 0.07973 55 Ru 0.00027 0.00012 1.63817 56 Ru 0.00054 0.00392 -2.36085 57 Ru -0.00068 -0.13801 -0.04713 58 Ru -0.00246 -0.04887 -0.29858 59 Ru -0.00127 -0.01293 0.02156 60 Ru 0.00152 0.01797 -0.05928 61 Ru 0.01239 -0.01786 0.08221 62 Ru 0.00015 0.00202 1.63583 63 Ru 0.00040 -0.01635 -2.41035 64 Ru -0.00004 0.10913 -0.08080 65 Ru -0.00283 0.05443 -0.28195 66 Ru 0.00061 -0.00017 0.02463 67 Ru -0.00471 0.01586 0.00599 68 Ru 0.00403 0.00665 0.01751 69 O 0.02070 -0.06081 -0.02658 70 O 0.00245 0.06943 0.01449 71 Ti -0.00084 0.00698 -0.08474 72 Ti 0.01085 -0.00389 -0.04283 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197979 -0.005839 20.130475 ( 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 -0.004482 0.006018 23.421847 ( 0.0000, 0.0000, 0.0000) 9 O 3.199826 -0.009671 22.790301 ( 0.0000, 0.0000, 0.0000) 10 O 1.242962 1.542328 21.427438 ( 0.0000, 0.0000, 0.0000) 11 O 5.153777 1.541628 21.424659 ( 0.0000, 0.0000, 0.0000) 12 O -0.000499 -0.025596 25.794665 ( 0.0000, 0.0000, 0.0000) 13 O 4.406157 1.614199 24.734506 ( 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 3.197720 3.076574 20.145595 ( 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 -0.007423 3.098653 23.411219 ( 0.0000, 0.0000, 0.0000) 23 O 3.202149 3.112476 22.622515 ( 0.0000, 0.0000, 0.0000) 24 O 1.245554 4.652898 21.398375 ( 0.0000, 0.0000, 0.0000) 25 O 5.152814 4.653548 21.394936 ( 0.0000, 0.0000, 0.0000) 26 O -0.000302 3.134678 25.805205 ( 0.0000, 0.0000, 0.0000) 27 O 4.392661 4.675087 24.782738 ( 0.0000, 0.0000, 0.0000) 28 O 1.996633 4.673200 24.768725 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198167 6.239786 20.143704 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002769 6.204645 23.391977 ( 0.0000, 0.0000, 0.0000) 38 O 3.202433 6.206816 22.618092 ( 0.0000, 0.0000, 0.0000) 39 O 1.247681 7.774695 21.415779 ( 0.0000, 0.0000, 0.0000) 40 O 5.151747 7.775001 21.412331 ( 0.0000, 0.0000, 0.0000) 41 O 0.007229 6.194231 26.005820 ( 0.0000, 0.0000, 0.0000) 42 O 4.408049 7.677670 24.760385 ( 0.0000, 0.0000, 0.0000) 43 O 1.979097 7.684504 24.744078 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001225 -0.006908 21.460838 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198866 1.489574 21.398196 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192951 -0.007412 24.869042 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003226 1.548734 24.734792 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000301 3.099291 21.447206 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199257 4.658718 21.321680 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003845 4.723993 24.780000 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001504 6.216111 21.426584 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199792 7.822650 21.396000 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003697 7.705896 24.768999 ( 0.0000, 0.0000, 0.0000) 69 O 3.183460 0.028072 26.570062 ( 0.0000, 0.0000, 0.0000) 70 O 1.983084 1.614407 24.720309 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194803 6.201181 24.439826 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196013 3.121575 24.439727 ( 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 20:25:05 -2.65 +inf -529.005075 2 1 iter: 2 20:26:03 -2.14 -2.44 -547.180282 4 1 iter: 3 20:27:01 -2.30 -1.50 -528.907416 4 1 iter: 4 20:27:59 -3.14 -2.76 -528.868753 3 1 iter: 5 20:28:57 -3.57 -3.10 -528.852316 3 1 iter: 6 20:29:55 -4.05 -3.22 -528.849460 3 1 iter: 7 20:30:53 -4.55 -3.55 -528.848532 2 1 iter: 8 20:31:51 -4.94 -3.58 -528.858316 3 1 iter: 9 20:32:49 -5.05 -3.26 -528.851471 2 1 iter: 10 20:33:47 -5.29 -3.59 -528.848053 2 1 iter: 11 20:34:45 -5.67 -3.90 -528.850386 2 1 iter: 12 20:35:43 -5.71 -3.72 -528.848711 2 1 iter: 13 20:36:41 -5.82 -4.12 -528.847638 2 1 iter: 14 20:37:39 -6.38 -4.11 -528.847856 2 1 iter: 15 20:38:37 -6.68 -4.23 -528.848597 2 1 iter: 16 20:39:35 -6.83 -4.18 -528.848090 1 1 iter: 17 20:40:32 -7.00 -4.49 -528.847951 2 1 iter: 18 20:41:30 -7.30 -4.45 -528.848176 2 1 iter: 19 20:42:28 -7.41 -4.63 -528.848142 2 1 Converged after 19 iterations. Dipole moment: (-59.430490, -47.194852, -0.162839) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +419.536844 Potential: -580.108079 External: +0.000000 XC: -391.047807 Entropy (-ST): -1.715725 Local: +23.628762 -------------------------- Free energy: -529.706004 Extrapolated: -528.848142 Dipole-layer corrected work functions: 5.680553, 6.174592 eV Fermi level: -5.92757 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.01055 0.46421 0 334 -5.98130 0.42078 0 335 -5.91566 0.31351 0 336 -5.84681 0.20560 1 333 -6.01515 0.47063 1 334 -5.93941 0.35303 1 335 -5.90979 0.30377 1 336 -5.88464 0.26286 Gap: 0.024 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00015 -0.01068 -0.32289 1 O 0.00002 0.00217 0.50842 2 O -0.44933 0.00169 -0.66272 3 O 0.44900 0.00170 -0.66279 4 O -0.00106 0.07417 0.11344 5 O 0.00875 0.00040 0.52609 6 O 0.02172 -0.00228 -0.07336 7 O -0.02153 -0.00248 -0.07168 8 O -0.00279 0.00679 0.06636 9 O -0.00481 0.00981 -0.01715 10 O 0.04318 -0.00021 -0.01169 11 O -0.04410 0.00384 -0.00905 12 O -0.00503 -0.03965 0.04344 13 O 0.02515 0.08133 -0.00570 14 O 0.00029 -0.00443 -0.32543 15 O 0.00016 0.01321 0.43209 16 O -0.44779 0.00041 -0.66374 17 O 0.44747 0.00039 -0.66376 18 O 0.00182 -0.00464 0.11033 19 O 0.00734 -0.06942 0.44988 20 O -0.02953 -0.00415 -0.00669 21 O 0.02987 -0.00383 -0.00454 22 O 0.00559 -0.00773 0.09262 23 O -0.00825 -0.00258 0.06677 24 O 0.04946 -0.00779 -0.00815 25 O -0.05882 -0.00120 -0.00534 26 O 0.00258 0.03117 0.03693 27 O -0.10272 -0.05157 -0.01000 28 O 0.09944 -0.04382 0.03386 29 O 0.00021 0.00705 -0.33372 30 O -0.00013 -0.01362 0.42170 31 O -0.44859 -0.00257 -0.66378 32 O 0.44833 -0.00261 -0.66380 33 O 0.00078 -0.00567 0.10778 34 O 0.00857 0.01257 0.41915 35 O 0.02062 -0.00504 -0.07354 36 O -0.02066 -0.00505 -0.07217 37 O 0.00602 -0.02326 0.04075 38 O 0.00485 0.01215 0.05869 39 O 0.01450 0.00318 0.05767 40 O -0.02783 -0.00536 0.07401 41 O 0.00233 0.03056 0.03480 42 O 0.07316 0.05345 0.00278 43 O -0.07901 0.03081 -0.01156 44 O -0.00007 0.00064 1.44199 45 O -0.00012 -0.00047 1.42092 46 O -0.00007 0.00335 1.41989 47 Ru 0.00024 -0.00199 1.63779 48 Ru 0.00043 0.01637 -2.40756 49 Ru -0.00001 -0.01000 -0.34134 50 Ru -0.00275 0.00583 -0.23579 51 Ru -0.00377 0.01744 0.02900 52 Ru -0.00180 -0.01256 0.05937 53 Ru 0.00368 -0.02509 -0.01110 54 Ru 0.00152 0.01046 0.05323 55 Ru 0.00024 0.00026 1.63965 56 Ru 0.00047 0.00167 -2.35874 57 Ru -0.00064 -0.13834 -0.06063 58 Ru -0.00241 -0.04871 -0.29674 59 Ru -0.00030 -0.00248 0.04609 60 Ru 0.00097 -0.01566 -0.01332 61 Ru 0.01086 -0.01292 0.04698 62 Ru 0.00014 0.00173 1.63743 63 Ru 0.00038 -0.01746 -2.40901 64 Ru 0.00025 0.11993 -0.06390 65 Ru -0.00263 0.05464 -0.27333 66 Ru -0.00016 -0.00344 0.03766 67 Ru -0.00480 0.01002 -0.00517 68 Ru 0.00408 -0.00396 0.02859 69 O 0.02251 -0.06508 -0.01993 70 O -0.03343 0.06729 0.01773 71 Ti -0.00136 0.00042 -0.04876 72 Ti 0.01036 -0.01186 0.01013 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197919 -0.006787 20.132008 ( 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 -0.004475 0.007918 23.425275 ( 0.0000, 0.0000, 0.0000) 9 O 3.199380 -0.008167 22.795491 ( 0.0000, 0.0000, 0.0000) 10 O 1.243938 1.541704 21.427147 ( 0.0000, 0.0000, 0.0000) 11 O 5.152531 1.540981 21.424504 ( 0.0000, 0.0000, 0.0000) 12 O -0.000355 -0.026401 25.798989 ( 0.0000, 0.0000, 0.0000) 13 O 4.406073 1.616620 24.736580 ( 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 3.197736 3.076699 20.146452 ( 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 -0.007213 3.099194 23.414657 ( 0.0000, 0.0000, 0.0000) 23 O 3.201811 3.112022 22.625702 ( 0.0000, 0.0000, 0.0000) 24 O 1.245929 4.652754 21.395858 ( 0.0000, 0.0000, 0.0000) 25 O 5.152397 4.653631 21.392271 ( 0.0000, 0.0000, 0.0000) 26 O -0.000312 3.134364 25.811689 ( 0.0000, 0.0000, 0.0000) 27 O 4.391304 4.674808 24.785163 ( 0.0000, 0.0000, 0.0000) 28 O 1.998830 4.673135 24.773900 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198251 6.242384 20.146700 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002086 6.202741 23.394586 ( 0.0000, 0.0000, 0.0000) 38 O 3.202405 6.205102 22.622138 ( 0.0000, 0.0000, 0.0000) 39 O 1.247089 7.775286 21.419138 ( 0.0000, 0.0000, 0.0000) 40 O 5.151865 7.775398 21.416195 ( 0.0000, 0.0000, 0.0000) 41 O 0.006159 6.195925 26.007893 ( 0.0000, 0.0000, 0.0000) 42 O 4.409713 7.676420 24.759559 ( 0.0000, 0.0000, 0.0000) 43 O 1.977243 7.683784 24.743206 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.001039 -0.006155 21.462972 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198678 1.487903 21.397817 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193112 -0.008611 24.866329 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002930 1.549244 24.740425 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000226 3.098782 21.448187 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199315 4.659063 21.320429 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003290 4.723341 24.785344 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001567 6.215847 21.427956 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199623 7.823390 21.398100 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003496 7.706766 24.770294 ( 0.0000, 0.0000, 0.0000) 69 O 3.184841 0.024707 26.567337 ( 0.0000, 0.0000, 0.0000) 70 O 1.983300 1.616295 24.723078 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194790 6.200915 24.440587 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196474 3.121882 24.439820 ( 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 20:44:37 -2.93 +inf -528.929742 3 1 iter: 2 20:45:30 -2.47 -2.60 -537.191347 4 1 iter: 3 20:46:28 -2.66 -1.66 -528.874861 3 1 iter: 4 20:47:26 -3.49 -2.92 -528.873561 3 1 iter: 5 20:48:24 -4.02 -3.13 -528.854927 3 1 iter: 6 20:49:22 -4.38 -3.48 -528.851859 2 1 iter: 7 20:50:19 -4.94 -3.60 -528.852567 2 1 iter: 8 20:51:17 -5.31 -3.73 -528.855681 2 1 iter: 9 20:52:15 -5.36 -3.57 -528.854985 2 1 iter: 10 20:53:13 -5.70 -3.70 -528.851440 3 1 iter: 11 20:54:11 -5.76 -3.94 -528.853585 2 1 iter: 12 20:55:08 -6.04 -3.97 -528.853234 2 1 iter: 13 20:56:06 -6.24 -3.95 -528.852184 2 1 iter: 14 20:57:04 -6.72 -4.34 -528.852091 2 1 iter: 15 20:58:02 -6.91 -4.41 -528.852307 2 1 iter: 16 20:59:00 -6.97 -4.58 -528.852079 2 1 iter: 17 20:59:58 -7.37 -4.57 -528.852378 2 1 iter: 18 21:00:56 -7.44 -4.60 -528.852236 2 1 Converged after 18 iterations. Dipole moment: (-59.467439, -47.049742, -0.164491) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +418.951619 Potential: -579.656991 External: +0.000000 XC: -390.932788 Entropy (-ST): -1.715517 Local: +23.643682 -------------------------- Free energy: -529.709994 Extrapolated: -528.852236 Dipole-layer corrected work functions: 5.680682, 6.179733 eV Fermi level: -5.93021 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.01345 0.46457 0 334 -5.98455 0.42175 0 335 -5.92023 0.31673 0 336 -5.84938 0.20550 1 333 -6.01800 0.47093 1 334 -5.94199 0.35294 1 335 -5.91234 0.30363 1 336 -5.88624 0.26121 Gap: 0.022 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00016 -0.01020 -0.32495 1 O 0.00002 0.00310 0.51091 2 O -0.44963 0.00161 -0.66233 3 O 0.44933 0.00161 -0.66241 4 O -0.00089 0.06912 0.08282 5 O 0.00784 -0.00289 0.53984 6 O 0.02042 -0.00318 -0.07110 7 O -0.02019 -0.00332 -0.06949 8 O -0.00799 0.00828 0.05697 9 O -0.00028 -0.01325 -0.02878 10 O 0.02183 0.00376 -0.00257 11 O -0.02227 0.00951 0.00073 12 O -0.00708 -0.02426 0.02893 13 O 0.03518 0.03569 -0.00867 14 O 0.00029 -0.00415 -0.32640 15 O 0.00015 0.01313 0.43355 16 O -0.44824 0.00036 -0.66343 17 O 0.44794 0.00034 -0.66346 18 O 0.00162 -0.01919 0.08403 19 O 0.00696 -0.07589 0.45708 20 O -0.03192 -0.00205 -0.00334 21 O 0.03224 -0.00164 -0.00119 22 O 0.00856 -0.00061 0.06823 23 O -0.00793 0.00816 -0.02954 24 O 0.04059 -0.00654 0.01060 25 O -0.04957 -0.00079 0.01486 26 O 0.00186 0.02900 0.02114 27 O -0.04040 -0.04648 -0.01187 28 O 0.04945 -0.04171 0.04088 29 O 0.00017 0.00658 -0.33515 30 O -0.00019 -0.01302 0.42623 31 O -0.44902 -0.00251 -0.66326 32 O 0.44877 -0.00253 -0.66328 33 O -0.00093 -0.02013 0.05957 34 O 0.00834 0.02273 0.43039 35 O 0.02058 -0.00511 -0.07354 36 O -0.02058 -0.00525 -0.07224 37 O -0.00085 -0.04121 0.04280 38 O 0.00605 0.01506 -0.01924 39 O 0.01441 0.00168 0.04156 40 O -0.02914 -0.00587 0.05327 41 O 0.00786 0.02286 0.03038 42 O 0.03622 0.06374 0.00991 43 O -0.05338 0.03532 -0.01632 44 O -0.00010 -0.00023 1.44108 45 O -0.00009 -0.00051 1.41944 46 O -0.00005 0.00386 1.41868 47 Ru 0.00022 -0.00183 1.63869 48 Ru 0.00042 0.01705 -2.40641 49 Ru -0.00002 -0.01524 -0.33389 50 Ru -0.00255 0.00562 -0.23076 51 Ru -0.00473 0.01080 0.02854 52 Ru -0.00100 0.03971 0.08768 53 Ru -0.00131 0.01474 -0.00232 54 Ru 0.00012 0.00644 0.03631 55 Ru 0.00022 0.00017 1.64024 56 Ru 0.00041 0.00055 -2.35644 57 Ru -0.00058 -0.13858 -0.05429 58 Ru -0.00236 -0.04863 -0.29228 59 Ru -0.00067 0.00763 0.04916 60 Ru -0.00143 -0.02749 0.04221 61 Ru 0.00677 0.00675 0.02596 62 Ru 0.00012 0.00171 1.63816 63 Ru 0.00039 -0.01768 -2.40776 64 Ru 0.00045 0.12645 -0.04391 65 Ru -0.00242 0.05444 -0.26530 66 Ru -0.00217 -0.01050 0.03967 67 Ru -0.00486 -0.00314 -0.00134 68 Ru 0.00043 -0.00610 0.03666 69 O 0.02503 -0.06098 -0.00075 70 O -0.04151 0.03785 0.02851 71 Ti 0.00054 0.00580 0.00412 72 Ti 0.00675 -0.01984 0.05887 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO 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 3.197835 -0.006850 20.134714 ( 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 -0.004655 0.010283 23.430090 ( 0.0000, 0.0000, 0.0000) 9 O 3.198923 -0.006901 22.801027 ( 0.0000, 0.0000, 0.0000) 10 O 1.245153 1.541093 21.426897 ( 0.0000, 0.0000, 0.0000) 11 O 5.151002 1.540454 21.424467 ( 0.0000, 0.0000, 0.0000) 12 O -0.000324 -0.027524 25.804284 ( 0.0000, 0.0000, 0.0000) 13 O 4.406579 1.619705 24.738984 ( 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 3.197773 3.076319 20.148449 ( 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 -0.006792 3.099968 23.419466 ( 0.0000, 0.0000, 0.0000) 23 O 3.201301 3.111774 22.627870 ( 0.0000, 0.0000, 0.0000) 24 O 1.246932 4.652505 21.393316 ( 0.0000, 0.0000, 0.0000) 25 O 5.151221 4.653723 21.389636 ( 0.0000, 0.0000, 0.0000) 26 O -0.000299 3.134485 25.819354 ( 0.0000, 0.0000, 0.0000) 27 O 4.389619 4.673652 24.788017 ( 0.0000, 0.0000, 0.0000) 28 O 2.001799 4.672258 24.780893 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198311 6.244912 20.150534 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001386 6.199590 23.398335 ( 0.0000, 0.0000, 0.0000) 38 O 3.202487 6.203341 22.625892 ( 0.0000, 0.0000, 0.0000) 39 O 1.246650 7.775971 21.423504 ( 0.0000, 0.0000, 0.0000) 40 O 5.151515 7.775755 21.421262 ( 0.0000, 0.0000, 0.0000) 41 O 0.005108 6.198146 26.010703 ( 0.0000, 0.0000, 0.0000) 42 O 4.411774 7.676007 24.758912 ( 0.0000, 0.0000, 0.0000) 43 O 1.974572 7.683486 24.741975 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000733 -0.005203 21.465910 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198452 1.487078 21.398948 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193223 -0.009304 24.863134 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002599 1.549860 24.747314 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000122 3.098448 21.450128 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199330 4.658972 21.320004 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002593 4.722893 24.791657 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001580 6.215294 21.430197 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199346 7.824086 21.400393 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003304 7.707706 24.772475 ( 0.0000, 0.0000, 0.0000) 69 O 3.186875 0.019844 26.564408 ( 0.0000, 0.0000, 0.0000) 70 O 1.982859 1.618995 24.727039 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194809 6.200776 24.441883 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197079 3.121757 24.440937 ( 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 21:03:09 -2.77 +inf -528.882706 3 1 iter: 2 21:04:07 -2.84 -2.82 -531.937232 3 1 iter: 3 21:05:05 -3.07 -1.89 -528.859563 3 1 iter: 4 21:06:03 -3.87 -3.06 -528.861262 3 1 iter: 5 21:07:00 -4.51 -3.42 -528.855500 3 1 iter: 6 21:07:57 -4.85 -3.64 -528.854299 2 1 iter: 7 21:08:49 -5.45 -3.46 -528.857285 2 1 iter: 8 21:09:47 -5.41 -3.67 -528.861615 2 1 iter: 9 21:10:45 -5.82 -3.42 -528.859347 2 1 iter: 10 21:11:43 -5.99 -3.59 -528.856883 3 1 iter: 11 21:12:41 -5.82 -3.65 -528.856458 3 1 iter: 12 21:13:39 -5.89 -3.97 -528.858402 2 1 iter: 13 21:14:37 -6.12 -3.72 -528.856683 2 1 iter: 14 21:15:35 -6.37 -4.04 -528.855437 2 1 iter: 15 21:16:33 -7.04 -4.22 -528.855960 2 1 iter: 16 21:17:30 -7.06 -4.46 -528.855831 2 1 iter: 17 21:18:28 -7.04 -4.58 -528.855583 2 1 iter: 18 21:19:26 -7.45 -4.52 -528.855692 2 1 Converged after 18 iterations. Dipole moment: (-59.501632, -46.887828, -0.165736) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +418.130655 Potential: -579.021484 External: +0.000000 XC: -390.771609 Entropy (-ST): -1.715500 Local: +23.664497 -------------------------- Free energy: -529.713442 Extrapolated: -528.855692 Dipole-layer corrected work functions: 5.681909, 6.184737 eV Fermi level: -5.93332 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.01653 0.46453 0 334 -5.98796 0.42219 0 335 -5.92530 0.31996 0 336 -5.85249 0.20550 1 333 -6.02102 0.47079 1 334 -5.94467 0.35222 1 335 -5.91518 0.30317 1 336 -5.88856 0.25994 Gap: 0.019 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 -0.00953 -0.32863 1 O 0.00001 0.00370 0.51446 2 O -0.44998 0.00159 -0.66347 3 O 0.44972 0.00158 -0.66356 4 O -0.00094 0.05084 0.03623 5 O 0.00649 -0.00757 0.55869 6 O 0.01902 -0.00399 -0.07028 7 O -0.01873 -0.00406 -0.06877 8 O -0.01230 0.02192 0.03551 9 O 0.00623 -0.01892 -0.01318 10 O -0.00769 0.00896 0.01610 11 O 0.00705 0.01574 0.01926 12 O -0.00824 -0.00418 0.00659 13 O 0.03483 -0.01269 -0.01025 14 O 0.00026 -0.00391 -0.32906 15 O 0.00012 0.01290 0.43707 16 O -0.44871 0.00033 -0.66461 17 O 0.44843 0.00029 -0.66465 18 O 0.00090 -0.02512 0.04438 19 O 0.00634 -0.08097 0.46961 20 O -0.03463 -0.00039 -0.00005 21 O 0.03493 0.00007 0.00203 22 O 0.01374 0.00703 0.04908 23 O -0.00729 0.01688 -0.07087 24 O 0.02164 -0.00085 0.03397 25 O -0.02597 0.00141 0.04160 26 O 0.00062 0.02773 0.03492 27 O 0.02588 -0.02825 -0.00773 28 O -0.01607 -0.04163 0.01988 29 O 0.00012 0.00601 -0.33838 30 O -0.00024 -0.01250 0.43160 31 O -0.44946 -0.00251 -0.66430 32 O 0.44923 -0.00251 -0.66432 33 O -0.00284 -0.03868 0.00792 34 O 0.00791 0.03338 0.44827 35 O 0.01944 -0.00461 -0.07326 36 O -0.01938 -0.00487 -0.07205 37 O -0.00565 -0.05857 0.04006 38 O 0.00796 0.00868 -0.06014 39 O 0.00654 -0.00054 0.02730 40 O -0.01457 -0.00412 0.03145 41 O 0.01197 0.02009 0.03183 42 O -0.01102 0.05295 0.01011 43 O -0.01112 0.03170 -0.02033 44 O -0.00016 -0.00102 1.43748 45 O -0.00006 -0.00073 1.41526 46 O -0.00005 0.00429 1.41445 47 Ru 0.00020 -0.00164 1.63693 48 Ru 0.00042 0.01817 -2.41202 49 Ru -0.00005 -0.01724 -0.31819 50 Ru -0.00229 0.00553 -0.22405 51 Ru -0.00551 0.00143 0.02213 52 Ru -0.00006 0.07059 0.08506 53 Ru -0.00752 0.04644 0.02284 54 Ru -0.00150 0.00736 0.01184 55 Ru 0.00020 0.00014 1.63811 56 Ru 0.00033 -0.00035 -2.36102 57 Ru -0.00041 -0.14000 -0.04361 58 Ru -0.00223 -0.04852 -0.28620 59 Ru -0.00074 0.01524 0.03758 60 Ru -0.00348 -0.02593 0.07959 61 Ru 0.00462 0.01572 0.00811 62 Ru 0.00010 0.00159 1.63619 63 Ru 0.00044 -0.01830 -2.41298 64 Ru 0.00066 0.13274 -0.02132 65 Ru -0.00209 0.05403 -0.25594 66 Ru -0.00497 -0.01344 0.03490 67 Ru -0.00456 -0.01419 0.00473 68 Ru -0.00703 -0.00297 0.03879 69 O 0.02103 -0.06447 0.01487 70 O -0.03486 0.00697 0.04130 71 Ti 0.00330 0.01363 0.04418 72 Ti 0.00221 -0.02385 0.08401 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru 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 3.197734 -0.006309 20.137884 ( 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 -0.005051 0.013179 23.435356 ( 0.0000, 0.0000, 0.0000) 9 O 3.198631 -0.005917 22.806595 ( 0.0000, 0.0000, 0.0000) 10 O 1.246122 1.540621 21.427027 ( 0.0000, 0.0000, 0.0000) 11 O 5.149701 1.540176 21.424872 ( 0.0000, 0.0000, 0.0000) 12 O -0.000430 -0.028680 25.809674 ( 0.0000, 0.0000, 0.0000) 13 O 4.407545 1.621937 24.740818 ( 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 3.197834 3.075678 20.151012 ( 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 -0.006104 3.100754 23.425089 ( 0.0000, 0.0000, 0.0000) 23 O 3.200657 3.111790 22.629773 ( 0.0000, 0.0000, 0.0000) 24 O 1.248097 4.652267 21.391477 ( 0.0000, 0.0000, 0.0000) 25 O 5.149858 4.653850 21.387843 ( 0.0000, 0.0000, 0.0000) 26 O -0.000294 3.134943 25.828181 ( 0.0000, 0.0000, 0.0000) 27 O 4.388864 4.672489 24.790177 ( 0.0000, 0.0000, 0.0000) 28 O 2.004014 4.670983 24.787427 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198317 6.246703 20.154445 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000778 6.195529 23.402758 ( 0.0000, 0.0000, 0.0000) 38 O 3.202692 6.201607 22.628927 ( 0.0000, 0.0000, 0.0000) 39 O 1.246161 7.776683 21.428401 ( 0.0000, 0.0000, 0.0000) 40 O 5.151131 7.776107 21.426897 ( 0.0000, 0.0000, 0.0000) 41 O 0.004222 6.200838 26.014338 ( 0.0000, 0.0000, 0.0000) 42 O 4.413390 7.676358 24.758173 ( 0.0000, 0.0000, 0.0000) 43 O 1.971953 7.683731 24.740111 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000326 -0.004223 21.469157 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198230 1.487556 21.401515 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193164 -0.009239 24.860503 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002297 1.550489 24.754323 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000002 3.098332 21.452541 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199278 4.658500 21.321309 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001797 4.722785 24.798190 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001493 6.214498 21.432955 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198991 7.824497 21.402997 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003281 7.708653 24.775254 ( 0.0000, 0.0000, 0.0000) 69 O 3.189243 0.013876 26.561920 ( 0.0000, 0.0000, 0.0000) 70 O 1.981996 1.621258 24.731393 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.194899 6.201054 24.444229 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197695 3.121279 24.444128 ( 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 21:21:38 -2.69 +inf -529.317599 3 1 iter: 2 21:22:36 -1.86 -2.29 -568.634533 4 1 iter: 3 21:23:34 -2.04 -1.38 -528.920656 4 1 iter: 4 21:24:32 -2.86 -2.73 -528.874646 3 1 iter: 5 21:25:29 -3.46 -3.01 -528.864957 3 1 iter: 6 21:26:27 -3.92 -2.97 -528.861541 3 1 iter: 7 21:27:25 -3.94 -3.10 -528.856726 3 1 iter: 8 21:28:22 -4.33 -3.55 -528.863675 3 1 iter: 9 21:29:20 -4.97 -3.41 -528.857362 2 1 iter: 10 21:30:18 -4.99 -3.61 -528.861764 2 1 iter: 11 21:31:16 -5.31 -3.58 -528.859400 2 1 iter: 12 21:32:08 -5.46 -3.69 -528.857314 2 1 iter: 13 21:33:05 -5.71 -3.81 -528.857661 2 1 iter: 14 21:34:03 -5.95 -4.17 -528.858800 2 1 iter: 15 21:35:00 -6.30 -4.17 -528.857925 2 1 iter: 16 21:35:58 -6.50 -4.33 -528.858268 2 1 iter: 17 21:36:56 -6.75 -4.51 -528.858307 2 1 iter: 18 21:37:54 -7.12 -4.43 -528.857966 2 1 iter: 19 21:38:52 -7.26 -4.37 -528.857955 2 1 iter: 20 21:39:50 -7.55 -4.51 -528.858188 2 1 Converged after 20 iterations. Dipole moment: (-59.521091, -46.737922, -0.167179) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +417.018100 Potential: -578.142602 External: +0.000000 XC: -390.564121 Entropy (-ST): -1.715212 Local: +23.688041 -------------------------- Free energy: -529.715794 Extrapolated: -528.858188 Dipole-layer corrected work functions: 5.681146, 6.188352 eV Fermi level: -5.93475 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.01878 0.46568 0 334 -5.98848 0.42079 0 335 -5.92805 0.32218 0 336 -5.85406 0.20571 1 333 -6.02311 0.47171 1 334 -5.94663 0.35311 1 335 -5.91681 0.30352 1 336 -5.88894 0.25829 Gap: 0.019 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00017 -0.00886 -0.32963 1 O -0.00000 0.00390 0.51818 2 O -0.44962 0.00156 -0.66283 3 O 0.44940 0.00153 -0.66293 4 O -0.00067 0.03185 -0.00910 5 O 0.00481 -0.01283 0.58292 6 O 0.01725 -0.00460 -0.06786 7 O -0.01688 -0.00456 -0.06654 8 O -0.00769 0.03317 0.00475 9 O 0.00646 -0.00972 -0.01447 10 O -0.03577 0.01657 0.03751 11 O 0.03394 0.02309 0.03907 12 O -0.00963 0.01504 -0.00810 13 O 0.02401 -0.04202 -0.00486 14 O 0.00022 -0.00382 -0.32874 15 O 0.00005 0.01283 0.44243 16 O -0.44844 0.00031 -0.66399 17 O 0.44820 0.00027 -0.66403 18 O -0.00041 -0.02272 0.00741 19 O 0.00538 -0.08493 0.48779 20 O -0.03768 0.00075 0.00548 21 O 0.03797 0.00120 0.00736 22 O 0.01370 0.00218 0.01833 23 O -0.00530 0.02319 -0.06217 24 O -0.00270 0.00494 0.06199 25 O 0.00292 0.00142 0.07200 26 O -0.00061 0.02710 0.01723 27 O 0.06275 -0.00861 0.00201 28 O -0.07199 -0.02233 -0.00973 29 O 0.00007 0.00546 -0.33886 30 O -0.00028 -0.01230 0.43739 31 O -0.44913 -0.00247 -0.66359 32 O 0.44891 -0.00246 -0.66361 33 O -0.00482 -0.05550 -0.04075 34 O 0.00720 0.04365 0.47360 35 O 0.01745 -0.00391 -0.06959 36 O -0.01731 -0.00425 -0.06857 37 O -0.00728 -0.04758 0.00568 38 O 0.00573 0.00653 -0.07321 39 O -0.01125 -0.00399 0.01170 40 O 0.01303 -0.00484 0.01378 41 O 0.01305 0.02094 0.03760 42 O -0.04946 0.02857 0.00546 43 O 0.03568 0.02084 -0.01696 44 O -0.00025 -0.00150 1.44123 45 O -0.00003 -0.00087 1.41836 46 O -0.00004 0.00448 1.41730 47 Ru 0.00018 -0.00151 1.63786 48 Ru 0.00044 0.01893 -2.40500 49 Ru -0.00005 -0.01682 -0.28734 50 Ru -0.00201 0.00568 -0.21070 51 Ru -0.00506 -0.00558 0.01566 52 Ru 0.00084 0.05788 0.05900 53 Ru -0.01119 0.05846 0.04190 54 Ru -0.00302 0.01334 -0.00176 55 Ru 0.00018 0.00015 1.63870 56 Ru 0.00024 -0.00072 -2.35365 57 Ru -0.00009 -0.14250 -0.02093 58 Ru -0.00200 -0.04826 -0.27371 59 Ru 0.00013 0.01755 0.02549 60 Ru -0.00441 -0.01524 0.08706 61 Ru 0.00270 0.01516 0.01116 62 Ru 0.00007 0.00149 1.63693 63 Ru 0.00050 -0.01883 -2.40537 64 Ru 0.00077 0.13728 0.01129 65 Ru -0.00172 0.05334 -0.24043 66 Ru -0.00583 -0.00878 0.02821 67 Ru -0.00334 -0.00528 0.00908 68 Ru -0.01378 -0.00191 0.04331 69 O 0.00393 -0.06403 0.03027 70 O -0.01364 -0.01817 0.03219 71 Ti 0.00436 0.01944 0.05454 72 Ti -0.00188 -0.02214 0.07082 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru 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 3.197688 -0.004905 20.139823 ( 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 -0.005338 0.014626 23.437314 ( 0.0000, 0.0000, 0.0000) 9 O 3.198714 -0.005926 22.807387 ( 0.0000, 0.0000, 0.0000) 10 O 1.246131 1.540791 21.427675 ( 0.0000, 0.0000, 0.0000) 11 O 5.149575 1.540561 21.425663 ( 0.0000, 0.0000, 0.0000) 12 O -0.000705 -0.029166 25.811293 ( 0.0000, 0.0000, 0.0000) 13 O 4.408388 1.621610 24.740289 ( 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 3.197887 3.075246 20.152990 ( 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 -0.005598 3.100660 23.427739 ( 0.0000, 0.0000, 0.0000) 23 O 3.200289 3.112180 22.631060 ( 0.0000, 0.0000, 0.0000) 24 O 1.248714 4.652199 21.392320 ( 0.0000, 0.0000, 0.0000) 25 O 5.149118 4.653883 21.388910 ( 0.0000, 0.0000, 0.0000) 26 O -0.000297 3.135701 25.831504 ( 0.0000, 0.0000, 0.0000) 27 O 4.389326 4.672066 24.789438 ( 0.0000, 0.0000, 0.0000) 28 O 2.003818 4.670288 24.787989 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198231 6.245860 20.155880 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000730 6.193623 23.404384 ( 0.0000, 0.0000, 0.0000) 38 O 3.202875 6.201425 22.629186 ( 0.0000, 0.0000, 0.0000) 39 O 1.245852 7.776874 21.430513 ( 0.0000, 0.0000, 0.0000) 40 O 5.151103 7.776105 21.429392 ( 0.0000, 0.0000, 0.0000) 41 O 0.004261 6.202373 26.016715 ( 0.0000, 0.0000, 0.0000) 42 O 4.413440 7.677687 24.757774 ( 0.0000, 0.0000, 0.0000) 43 O 1.971244 7.684687 24.738716 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000080 -0.003850 21.470467 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198183 1.489033 21.404327 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192929 -0.008421 24.860716 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002272 1.550725 24.756402 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000035 3.098564 21.454020 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199179 4.657865 21.323927 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001425 4.723156 24.800479 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001343 6.214039 21.434510 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198781 7.824500 21.404013 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003521 7.708802 24.776991 ( 0.0000, 0.0000, 0.0000) 69 O 3.190159 0.010643 26.562082 ( 0.0000, 0.0000, 0.0000) 70 O 1.981264 1.621336 24.732560 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195001 6.201811 24.445668 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.197889 3.120631 24.447591 ( 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 21:42:01 -3.33 +inf -528.865952 3 1 iter: 2 21:43:02 -3.69 -3.06 -529.068413 3 1 iter: 3 21:44:03 -3.82 -2.40 -528.970907 3 1 iter: 4 21:45:01 -4.24 -2.68 -528.859262 3 1 iter: 5 21:45:58 -5.18 -3.22 -528.858578 3 1 iter: 6 21:46:56 -5.44 -3.74 -528.859076 2 1 iter: 7 21:47:54 -5.76 -3.97 -528.861019 2 1 iter: 8 21:48:52 -6.30 -3.89 -528.860649 2 1 iter: 9 21:49:50 -6.38 -4.00 -528.860592 2 1 iter: 10 21:50:48 -6.26 -3.86 -528.858618 2 1 iter: 11 21:51:46 -6.13 -3.75 -528.860190 2 1 iter: 12 21:52:44 -6.41 -4.34 -528.859615 2 1 iter: 13 21:53:42 -6.95 -4.52 -528.859862 2 1 iter: 14 21:54:40 -7.19 -4.70 -528.859862 2 1 iter: 15 21:55:38 -7.67 -4.77 -528.859817 2 1 Converged after 15 iterations. Dipole moment: (-59.511945, -46.736477, -0.166511) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +416.608498 Potential: -577.830928 External: +0.000000 XC: -390.478241 Entropy (-ST): -1.715381 Local: +23.698543 -------------------------- Free energy: -529.717508 Extrapolated: -528.859817 Dipole-layer corrected work functions: 5.680526, 6.185707 eV Fermi level: -5.93312 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.01775 0.46653 0 334 -5.98611 0.41965 0 335 -5.92599 0.32146 0 336 -5.85225 0.20546 1 333 -6.02184 0.47222 1 334 -5.94547 0.35389 1 335 -5.91548 0.30401 1 336 -5.88736 0.25837 Gap: 0.019 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 -0.00842 -0.32898 1 O -0.00000 0.00349 0.52163 2 O -0.44924 0.00157 -0.66197 3 O 0.44904 0.00153 -0.66206 4 O -0.00026 0.01602 -0.02487 5 O 0.00373 -0.01472 0.59132 6 O 0.01653 -0.00411 -0.06664 7 O -0.01614 -0.00397 -0.06546 8 O -0.00336 0.02822 -0.00805 9 O 0.00299 -0.00239 -0.00721 10 O -0.03754 0.01707 0.04351 11 O 0.03479 0.02156 0.04346 12 O -0.00989 0.02386 0.00131 13 O 0.00841 -0.03296 0.01184 14 O 0.00016 -0.00384 -0.32804 15 O -0.00001 0.01294 0.44717 16 O -0.44796 0.00029 -0.66310 17 O 0.44775 0.00025 -0.66314 18 O -0.00152 -0.01271 -0.00975 19 O 0.00480 -0.08238 0.49891 20 O -0.03860 -0.00036 0.00794 21 O 0.03889 -0.00006 0.00953 22 O 0.01030 0.00146 0.00378 23 O -0.00366 0.01904 -0.01915 24 O -0.01402 0.00161 0.06328 25 O 0.01634 -0.00472 0.06954 26 O -0.00203 0.01631 -0.00034 27 O 0.05291 -0.00295 0.01470 28 O -0.05728 -0.00966 0.00444 29 O 0.00005 0.00512 -0.33850 30 O -0.00024 -0.01285 0.44101 31 O -0.44865 -0.00242 -0.66278 32 O 0.44843 -0.00242 -0.66278 33 O -0.00460 -0.04212 -0.04861 34 O 0.00645 0.04401 0.48744 35 O 0.01495 -0.00317 -0.06453 36 O -0.01474 -0.00346 -0.06376 37 O -0.00743 -0.03392 -0.00392 38 O 0.00425 0.00915 -0.04143 39 O -0.01606 -0.00543 0.00457 40 O 0.02040 -0.00479 0.00257 41 O 0.01070 0.02196 0.04220 42 O -0.04935 0.00367 0.00412 43 O 0.03979 0.01130 -0.00852 44 O -0.00029 -0.00115 1.44195 45 O -0.00003 -0.00103 1.41973 46 O -0.00005 0.00419 1.41812 47 Ru 0.00017 -0.00151 1.63856 48 Ru 0.00047 0.01857 -2.39893 49 Ru -0.00001 -0.01285 -0.26212 50 Ru -0.00189 0.00530 -0.20354 51 Ru -0.00242 -0.00714 0.00975 52 Ru 0.00031 0.02633 0.01566 53 Ru -0.00931 0.04335 0.02395 54 Ru -0.00142 0.01606 0.00138 55 Ru 0.00018 0.00014 1.63940 56 Ru 0.00018 0.00004 -2.34769 57 Ru 0.00020 -0.14362 0.00036 58 Ru -0.00187 -0.04778 -0.26553 59 Ru 0.00149 0.01765 0.00791 60 Ru -0.00318 -0.00056 0.05099 61 Ru -0.00267 0.01796 0.01253 62 Ru 0.00006 0.00149 1.63760 63 Ru 0.00056 -0.01883 -2.39900 64 Ru 0.00074 0.13620 0.02594 65 Ru -0.00155 0.05313 -0.23361 66 Ru -0.00405 -0.00376 0.01498 67 Ru -0.00102 -0.00004 -0.00258 68 Ru -0.01195 -0.00530 0.02979 69 O -0.00535 -0.05756 0.03517 70 O 0.00239 -0.01437 0.03875 71 Ti 0.00436 0.01137 0.03114 72 Ti -0.00137 -0.01308 0.03374 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru 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 3.197625 -0.002955 20.141481 ( 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 -0.005738 0.017000 23.439651 ( 0.0000, 0.0000, 0.0000) 9 O 3.198800 -0.005856 22.808534 ( 0.0000, 0.0000, 0.0000) 10 O 1.245340 1.541362 21.429439 ( 0.0000, 0.0000, 0.0000) 11 O 5.150142 1.541478 21.427584 ( 0.0000, 0.0000, 0.0000) 12 O -0.001251 -0.029135 25.813555 ( 0.0000, 0.0000, 0.0000) 13 O 4.409551 1.621151 24.740611 ( 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 3.197893 3.074380 20.155029 ( 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 -0.004778 3.100768 23.431080 ( 0.0000, 0.0000, 0.0000) 23 O 3.199773 3.113050 22.631729 ( 0.0000, 0.0000, 0.0000) 24 O 1.249165 4.652114 21.394531 ( 0.0000, 0.0000, 0.0000) 25 O 5.148571 4.653770 21.391488 ( 0.0000, 0.0000, 0.0000) 26 O -0.000348 3.136980 25.835398 ( 0.0000, 0.0000, 0.0000) 27 O 4.390654 4.671176 24.789740 ( 0.0000, 0.0000, 0.0000) 28 O 2.002824 4.669009 24.789894 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.198032 6.244234 20.156515 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000810 6.190394 23.406379 ( 0.0000, 0.0000, 0.0000) 38 O 3.203199 6.201365 22.628745 ( 0.0000, 0.0000, 0.0000) 39 O 1.245162 7.776968 21.433198 ( 0.0000, 0.0000, 0.0000) 40 O 5.151471 7.775983 21.432469 ( 0.0000, 0.0000, 0.0000) 41 O 0.004501 6.204693 26.020426 ( 0.0000, 0.0000, 0.0000) 42 O 4.412559 7.679083 24.757561 ( 0.0000, 0.0000, 0.0000) 43 O 1.971149 7.685905 24.737141 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000253 -0.003574 21.472368 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198114 1.490964 21.407510 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192482 -0.006568 24.861035 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002242 1.551525 24.759280 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000036 3.099269 21.455930 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199005 4.657230 21.327478 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001077 4.723923 24.803699 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001097 6.213439 21.436700 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198521 7.824599 21.404974 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004032 7.708880 24.779720 ( 0.0000, 0.0000, 0.0000) 69 O 3.191153 0.005301 26.562838 ( 0.0000, 0.0000, 0.0000) 70 O 1.980475 1.621691 24.735472 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195217 6.202724 24.447852 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198138 3.119608 24.451675 ( 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 21:57:44 -3.03 +inf -529.079872 3 1 iter: 2 21:58:42 -2.00 -2.38 -555.028645 3 1 iter: 3 21:59:40 -2.18 -1.43 -529.030064 4 1 iter: 4 22:00:38 -2.94 -2.54 -528.896930 3 1 iter: 5 22:01:36 -3.43 -2.95 -528.867790 3 1 iter: 6 22:02:33 -3.93 -3.30 -528.865417 3 1 iter: 7 22:03:31 -4.32 -3.63 -528.861755 2 1 iter: 8 22:04:29 -4.96 -3.73 -528.868931 3 1 iter: 9 22:05:26 -5.14 -3.38 -528.864067 2 1 iter: 10 22:06:25 -5.38 -3.72 -528.863092 2 1 iter: 11 22:07:22 -5.72 -3.86 -528.862985 2 1 iter: 12 22:08:20 -5.86 -3.83 -528.862118 2 1 iter: 13 22:09:18 -5.96 -4.11 -528.860614 2 1 iter: 14 22:10:17 -6.40 -3.99 -528.862203 2 1 iter: 15 22:11:15 -6.44 -4.18 -528.861041 2 1 iter: 16 22:12:12 -6.65 -4.18 -528.861112 2 1 iter: 17 22:13:11 -6.88 -4.20 -528.861445 2 1 iter: 18 22:14:09 -7.19 -4.52 -528.861602 2 1 iter: 19 22:15:07 -7.61 -4.58 -528.861557 2 1 Converged after 19 iterations. Dipole moment: (-59.482744, -46.783805, -0.165444) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +415.816267 Potential: -577.192789 External: +0.000000 XC: -390.337429 Entropy (-ST): -1.715300 Local: +23.710043 -------------------------- Free energy: -529.719207 Extrapolated: -528.861557 Dipole-layer corrected work functions: 5.680807, 6.182751 eV Fermi level: -5.93178 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.01651 0.46667 0 334 -5.98437 0.41902 0 335 -5.92468 0.32150 0 336 -5.85041 0.20473 1 333 -6.02035 0.47200 1 334 -5.94399 0.35366 1 335 -5.91422 0.30415 1 336 -5.88639 0.25895 Gap: 0.019 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 -0.00812 -0.32984 1 O -0.00002 0.00263 0.52351 2 O -0.45016 0.00161 -0.66152 3 O 0.45000 0.00157 -0.66159 4 O -0.00000 -0.00244 -0.02769 5 O 0.00268 -0.01589 0.60269 6 O 0.01523 -0.00326 -0.06832 7 O -0.01492 -0.00315 -0.06729 8 O 0.00070 0.01916 -0.01212 9 O -0.00060 0.00338 -0.00276 10 O -0.02725 0.01619 0.04328 11 O 0.02327 0.01763 0.04096 12 O -0.01204 0.02306 0.01073 13 O -0.01614 -0.02104 0.02351 14 O 0.00008 -0.00374 -0.32874 15 O -0.00008 0.01303 0.45070 16 O -0.44871 0.00028 -0.66256 17 O 0.44854 0.00027 -0.66257 18 O -0.00280 0.00723 -0.01741 19 O 0.00424 -0.07835 0.51274 20 O -0.03957 -0.00199 0.00766 21 O 0.03977 -0.00187 0.00882 22 O 0.00826 -0.00015 -0.00941 23 O -0.00224 0.00934 0.05400 24 O -0.01795 -0.00425 0.06022 25 O 0.02064 -0.01337 0.06205 26 O -0.00373 0.00443 -0.01466 27 O 0.01697 0.00702 0.01885 28 O -0.01482 0.00880 0.00662 29 O 0.00006 0.00497 -0.33970 30 O -0.00014 -0.01333 0.44267 31 O -0.44933 -0.00241 -0.66228 32 O 0.44911 -0.00242 -0.66226 33 O -0.00309 -0.02202 -0.03825 34 O 0.00544 0.04300 0.50412 35 O 0.01224 -0.00240 -0.06271 36 O -0.01208 -0.00248 -0.06216 37 O -0.00685 -0.00791 -0.00782 38 O 0.00355 0.01458 0.01669 39 O -0.01413 -0.00533 -0.00113 40 O 0.01828 -0.00360 -0.00707 41 O 0.00617 0.02198 0.04474 42 O -0.03128 -0.02307 0.00040 43 O 0.02727 -0.00136 0.00021 44 O -0.00034 -0.00038 1.43801 45 O -0.00003 -0.00145 1.41640 46 O -0.00005 0.00392 1.41382 47 Ru 0.00016 -0.00157 1.64069 48 Ru 0.00048 0.01858 -2.40157 49 Ru -0.00013 -0.00586 -0.24429 50 Ru -0.00160 0.00468 -0.19842 51 Ru 0.00128 -0.00086 0.00605 52 Ru 0.00001 -0.01174 -0.03280 53 Ru -0.00184 0.00830 0.02836 54 Ru -0.00060 0.00121 -0.01601 55 Ru 0.00017 0.00021 1.64157 56 Ru 0.00009 0.00137 -2.35107 57 Ru 0.00048 -0.14671 0.01626 58 Ru -0.00156 -0.04685 -0.26153 59 Ru 0.00258 0.00720 0.00152 60 Ru -0.00069 0.01468 -0.00069 61 Ru -0.00412 0.02124 0.00126 62 Ru 0.00004 0.00148 1.63973 63 Ru 0.00061 -0.01955 -2.40160 64 Ru 0.00035 0.13236 0.03222 65 Ru -0.00117 0.05255 -0.23096 66 Ru -0.00100 0.00088 0.00691 67 Ru 0.00188 0.00417 -0.00452 68 Ru -0.00723 -0.00143 0.00790 69 O -0.01877 -0.05074 0.02593 70 O 0.02255 -0.01077 0.03387 71 Ti 0.00066 0.00084 -0.01485 72 Ti -0.00224 0.00987 -0.02621 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru 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 3.197606 -0.001682 20.141722 ( 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 -0.005917 0.018063 23.439932 ( 0.0000, 0.0000, 0.0000) 9 O 3.198915 -0.006054 22.807813 ( 0.0000, 0.0000, 0.0000) 10 O 1.244377 1.542072 21.431104 ( 0.0000, 0.0000, 0.0000) 11 O 5.150982 1.542389 21.429254 ( 0.0000, 0.0000, 0.0000) 12 O -0.001780 -0.028634 25.813956 ( 0.0000, 0.0000, 0.0000) 13 O 4.409855 1.620224 24.740702 ( 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 3.197845 3.074101 20.155782 ( 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 -0.004269 3.100663 23.431954 ( 0.0000, 0.0000, 0.0000) 23 O 3.199542 3.113712 22.632651 ( 0.0000, 0.0000, 0.0000) 24 O 1.249097 4.652004 21.397235 ( 0.0000, 0.0000, 0.0000) 25 O 5.148630 4.653441 21.394439 ( 0.0000, 0.0000, 0.0000) 26 O -0.000434 3.137814 25.835614 ( 0.0000, 0.0000, 0.0000) 27 O 4.391565 4.670835 24.789647 ( 0.0000, 0.0000, 0.0000) 28 O 2.001892 4.668492 24.789777 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197867 6.242469 20.155756 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001108 6.189136 23.406685 ( 0.0000, 0.0000, 0.0000) 38 O 3.203438 6.202030 22.628187 ( 0.0000, 0.0000, 0.0000) 39 O 1.244750 7.776790 21.433843 ( 0.0000, 0.0000, 0.0000) 40 O 5.151883 7.775758 21.433119 ( 0.0000, 0.0000, 0.0000) 41 O 0.004970 6.205899 26.022630 ( 0.0000, 0.0000, 0.0000) 42 O 4.411421 7.679714 24.757647 ( 0.0000, 0.0000, 0.0000) 43 O 1.971794 7.686688 24.736571 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000351 -0.003569 21.472970 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198119 1.491951 21.408603 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192223 -0.005395 24.862358 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002303 1.551816 24.759174 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000028 3.099817 21.456770 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198903 4.657100 21.329337 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001076 4.724780 24.804153 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000950 6.213231 21.437655 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198461 7.824586 21.404886 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004438 7.708692 24.780916 ( 0.0000, 0.0000, 0.0000) 69 O 3.191000 0.002424 26.564200 ( 0.0000, 0.0000, 0.0000) 70 O 1.980408 1.621409 24.736858 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195324 6.203223 24.448229 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198133 3.119249 24.453042 ( 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 22:17:19 -3.64 +inf -528.908150 3 1 iter: 2 22:18:17 -2.96 -2.85 -532.669263 3 1 iter: 3 22:19:15 -3.11 -1.79 -528.867268 3 1 iter: 4 22:20:13 -3.86 -3.20 -528.863879 3 1 iter: 5 22:21:06 -4.39 -3.59 -528.862232 3 1 iter: 6 22:22:02 -4.95 -3.75 -528.862244 3 1 iter: 7 22:23:00 -5.23 -3.72 -528.861897 2 1 iter: 8 22:23:57 -5.33 -3.93 -528.866157 2 1 iter: 9 22:24:55 -6.11 -3.62 -528.862951 2 1 iter: 10 22:25:53 -6.27 -4.20 -528.863716 2 1 iter: 11 22:26:51 -6.26 -4.08 -528.863592 2 1 iter: 12 22:27:49 -6.34 -3.99 -528.863314 2 1 iter: 13 22:28:47 -6.55 -4.46 -528.862748 2 1 iter: 14 22:29:45 -7.10 -4.51 -528.863049 2 1 iter: 15 22:30:43 -7.33 -4.70 -528.862881 1 1 iter: 16 22:31:41 -7.63 -4.76 -528.862887 2 1 Converged after 16 iterations. Dipole moment: (-59.449105, -46.833308, -0.165262) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +415.632448 Potential: -577.053116 External: +0.000000 XC: -390.297954 Entropy (-ST): -1.714342 Local: +23.712907 -------------------------- Free energy: -529.720058 Extrapolated: -528.862887 Dipole-layer corrected work functions: 5.681209, 6.182599 eV Fermi level: -5.93190 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.01680 0.46690 0 334 -5.98459 0.41917 0 335 -5.92437 0.32078 0 336 -5.85006 0.20407 1 333 -6.02044 0.47196 1 334 -5.94416 0.35373 1 335 -5.91446 0.30434 1 336 -5.88663 0.25913 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 -0.00801 -0.32984 1 O -0.00001 0.00201 0.52429 2 O -0.44982 0.00160 -0.66262 3 O 0.44966 0.00156 -0.66268 4 O 0.00012 -0.01431 -0.02606 5 O 0.00249 -0.01446 0.60772 6 O 0.01561 -0.00232 -0.06992 7 O -0.01539 -0.00228 -0.06902 8 O 0.00181 0.00529 -0.01359 9 O -0.00220 0.00260 0.00028 10 O -0.01169 0.01194 0.03229 11 O 0.00881 0.01184 0.02881 12 O -0.01292 0.01692 0.01063 13 O -0.02588 -0.01046 0.02673 14 O 0.00003 -0.00370 -0.32909 15 O -0.00008 0.01310 0.45234 16 O -0.44823 0.00032 -0.66358 17 O 0.44807 0.00033 -0.66358 18 O -0.00313 0.01874 -0.01642 19 O 0.00416 -0.07391 0.52095 20 O -0.03850 -0.00352 0.00592 21 O 0.03865 -0.00354 0.00673 22 O 0.00556 0.00096 -0.01196 23 O -0.00061 0.00029 0.07107 24 O -0.01346 -0.00633 0.04538 25 O 0.01546 -0.01749 0.04610 26 O -0.00425 -0.00331 -0.01752 27 O -0.01061 0.01368 0.01665 28 O 0.01516 0.01878 0.00221 29 O 0.00008 0.00497 -0.34008 30 O -0.00003 -0.01367 0.44323 31 O -0.44879 -0.00240 -0.66339 32 O 0.44855 -0.00243 -0.66335 33 O -0.00110 -0.00250 -0.01720 34 O 0.00494 0.03817 0.51357 35 O 0.01136 -0.00202 -0.06175 36 O -0.01122 -0.00192 -0.06133 37 O -0.00615 0.01627 -0.00166 38 O 0.00304 0.01864 0.03660 39 O -0.00645 -0.00360 -0.00673 40 O 0.00769 -0.00154 -0.01352 41 O 0.00568 0.01527 0.03358 42 O -0.00366 -0.03328 -0.00239 43 O 0.00271 -0.00754 0.00234 44 O -0.00034 0.00031 1.43959 45 O -0.00004 -0.00168 1.41854 46 O -0.00005 0.00363 1.41539 47 Ru 0.00015 -0.00170 1.63862 48 Ru 0.00046 0.01780 -2.40249 49 Ru -0.00021 -0.00160 -0.24142 50 Ru -0.00153 0.00383 -0.19569 51 Ru 0.00251 0.00170 0.00701 52 Ru -0.00087 -0.02030 -0.04128 53 Ru 0.00241 -0.01704 0.01745 54 Ru 0.00084 -0.00126 -0.00541 55 Ru 0.00017 0.00026 1.63974 56 Ru 0.00004 0.00262 -2.35277 57 Ru 0.00054 -0.14759 0.02183 58 Ru -0.00143 -0.04598 -0.25861 59 Ru 0.00252 0.00028 0.00269 60 Ru 0.00094 0.01614 -0.02252 61 Ru -0.00288 0.02208 0.01073 62 Ru 0.00003 0.00154 1.63775 63 Ru 0.00061 -0.01959 -2.40296 64 Ru -0.00003 0.12823 0.02757 65 Ru -0.00109 0.05233 -0.23025 66 Ru 0.00093 0.00269 0.00393 67 Ru 0.00233 0.00317 -0.00395 68 Ru -0.00158 -0.00162 0.00431 69 O -0.02550 -0.04093 0.02353 70 O 0.02634 -0.00819 0.02765 71 Ti -0.00326 -0.00808 -0.02423 72 Ti -0.00163 0.02575 -0.03253 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ru O O O Ti Ru O O O O Ti Ru O Ru 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 3.197598 -0.000932 20.141282 ( 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 -0.006029 0.018909 23.439623 ( 0.0000, 0.0000, 0.0000) 9 O 3.198995 -0.006272 22.806880 ( 0.0000, 0.0000, 0.0000) 10 O 1.243315 1.542927 21.433135 ( 0.0000, 0.0000, 0.0000) 11 O 5.151906 1.543409 21.431209 ( 0.0000, 0.0000, 0.0000) 12 O -0.002501 -0.027849 25.814222 ( 0.0000, 0.0000, 0.0000) 13 O 4.409570 1.618886 24.741044 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197743 3.074324 20.156009 ( 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 -0.003752 3.100511 23.432197 ( 0.0000, 0.0000, 0.0000) 23 O 3.199360 3.114258 22.634813 ( 0.0000, 0.0000, 0.0000) 24 O 1.248719 4.651794 21.400553 ( 0.0000, 0.0000, 0.0000) 25 O 5.149044 4.652794 21.397995 ( 0.0000, 0.0000, 0.0000) 26 O -0.000597 3.138395 25.835122 ( 0.0000, 0.0000, 0.0000) 27 O 4.392291 4.671025 24.789530 ( 0.0000, 0.0000, 0.0000) 28 O 2.001174 4.668619 24.789108 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197707 6.240823 20.154657 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001525 6.188685 23.406750 ( 0.0000, 0.0000, 0.0000) 38 O 3.203693 6.203091 22.628163 ( 0.0000, 0.0000, 0.0000) 39 O 1.244301 7.776550 21.434024 ( 0.0000, 0.0000, 0.0000) 40 O 5.152377 7.775534 21.433139 ( 0.0000, 0.0000, 0.0000) 41 O 0.005542 6.207111 26.025035 ( 0.0000, 0.0000, 0.0000) 42 O 4.410357 7.679639 24.757632 ( 0.0000, 0.0000, 0.0000) 43 O 1.972440 7.687251 24.736098 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000369 -0.003564 21.473482 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198116 1.492556 21.408805 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192046 -0.004767 24.864039 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002352 1.552003 24.758700 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru 0.000135 3.100274 21.457474 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198837 4.657259 21.330693 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.001152 4.726022 24.804534 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000846 6.213126 21.438445 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198467 7.824559 21.404741 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.004809 7.708426 24.781943 ( 0.0000, 0.0000, 0.0000) 69 O 3.190234 -0.000556 26.566009 ( 0.0000, 0.0000, 0.0000) 70 O 1.980882 1.620671 24.738237 ( 0.0000, 0.0000, 0.0000) 71 Ti 3.195332 6.203495 24.448179 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198062 3.119548 24.453883 ( 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 22:33:52 -3.63 +inf -528.956288 2 1 iter: 2 22:34:50 -2.62 -2.66 -537.987255 3 1 iter: 3 22:35:48 -2.78 -1.63 -528.886220 3 1 iter: 4 22:36:46 -3.52 -2.91 -528.866223 2 1 iter: 5 22:37:45 -4.07 -3.45 -528.864381 2 1 iter: 6 22:38:43 -4.60 -3.63 -528.864448 2 1 iter: 7 22:39:41 -4.84 -3.58 -528.863244 2 1 iter: 8 22:40:39 -4.95 -3.88 -528.872385 3 1 iter: 9 22:41:37 -5.65 -3.36 -528.864634 3 1 iter: 10 22:42:30 -6.00 -4.16 -528.864761 2 1 iter: 11 22:43:25 -6.05 -4.21 -528.865454 2 1 iter: 12 22:44:23 -6.16 -3.92 -528.864540 2 1 iter: 13 22:45:21 -6.39 -4.48 -528.864120 2 1 iter: 14 22:46:19 -6.92 -4.47 -528.864405 2 1 iter: 15 22:47:17 -7.07 -4.67 -528.864253 2 1 iter: 16 22:48:15 -7.46 -4.67 -528.864224 1 1 Converged after 16 iterations. Dipole moment: (-59.409001, -46.804190, -0.165218) |e|*Ang Energy contributions relative to reference atoms: (reference = -2858130.934382) Kinetic: +415.483731 Potential: -576.935804 External: +0.000000 XC: -390.270764 Entropy (-ST): -1.713266 Local: +23.715246 -------------------------- Free energy: -529.720857 Extrapolated: -528.864224 Dipole-layer corrected work functions: 5.681495, 6.182752 eV Fermi level: -5.93212 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 333 -6.01708 0.46699 0 334 -5.98563 0.42044 0 335 -5.92425 0.32022 0 336 -5.84967 0.20320 1 333 -6.02054 0.47179 1 334 -5.94425 0.35351 1 335 -5.91479 0.30451 1 336 -5.88705 0.25946 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=334, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=335, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00014 -0.00813 -0.32950 1 O -0.00000 0.00164 0.52390 2 O -0.45036 0.00165 -0.66297 3 O 0.45020 0.00160 -0.66302 4 O -0.00009 -0.01695 -0.01380 5 O 0.00262 -0.01133 0.61155 6 O 0.01564 -0.00125 -0.07078 7 O -0.01554 -0.00134 -0.07000 8 O 0.00134 -0.00506 -0.00327 9 O -0.00261 -0.00201 -0.00165 10 O 0.00449 0.00435 0.01720 11 O -0.00536 0.00397 0.01260 12 O -0.01453 0.00712 0.00787 13 O -0.02424 0.00117 0.03201 14 O -0.00000 -0.00360 -0.32934 15 O -0.00007 0.01319 0.45230 16 O -0.44864 0.00031 -0.66392 17 O 0.44850 0.00034 -0.66389 18 O -0.00303 0.02197 -0.00606 19 O 0.00430 -0.07003 0.52801 20 O -0.03736 -0.00466 0.00389 21 O 0.03746 -0.00477 0.00438 22 O 0.00333 0.00257 -0.00223 23 O 0.00036 -0.00654 0.04945 24 O -0.00333 -0.00185 0.02693 25 O 0.00357 -0.01378 0.02758 26 O -0.00429 -0.00515 -0.01701 27 O -0.02930 0.01538 0.01880 28 O 0.03292 0.01996 0.00517 29 O 0.00011 0.00517 -0.34019 30 O 0.00010 -0.01385 0.44247 31 O -0.44916 -0.00242 -0.66374 32 O 0.44892 -0.00247 -0.66370 33 O 0.00106 0.01176 0.00857 34 O 0.00460 0.03192 0.52198 35 O 0.01098 -0.00207 -0.06165 36 O -0.01087 -0.00181 -0.06130 37 O -0.00482 0.03064 0.00991 38 O 0.00171 0.01956 0.03215 39 O 0.00470 -0.00108 -0.00989 40 O -0.00688 0.00105 -0.01600 41 O 0.00437 0.00641 0.01724 42 O 0.02292 -0.03037 0.00001 43 O -0.02161 -0.00969 0.00571 44 O -0.00032 0.00098 1.43906 45 O -0.00005 -0.00178 1.41869 46 O -0.00003 0.00325 1.41516 47 Ru 0.00015 -0.00174 1.63885 48 Ru 0.00042 0.01695 -2.40423 49 Ru -0.00028 0.00156 -0.24508 50 Ru -0.00147 0.00290 -0.19500 51 Ru 0.00228 0.00312 0.00478 52 Ru -0.00131 -0.02178 -0.03252 53 Ru 0.00478 -0.03261 0.01144 54 Ru 0.00085 -0.00134 -0.00178 55 Ru 0.00017 0.00030 1.64027 56 Ru -0.00000 0.00360 -2.35528 57 Ru 0.00048 -0.14745 0.02365 58 Ru -0.00132 -0.04540 -0.25788 59 Ru 0.00169 -0.00722 0.01065 60 Ru 0.00219 0.01040 -0.03111 61 Ru -0.00126 0.01695 0.01064 62 Ru 0.00002 0.00155 1.63805 63 Ru 0.00058 -0.01944 -2.40526 64 Ru -0.00048 0.12359 0.02119 65 Ru -0.00109 0.05248 -0.23092 66 Ru 0.00163 0.00457 0.00284 67 Ru 0.00160 0.00650 -0.00580 68 Ru 0.00304 0.00008 -0.00162 69 O -0.02594 -0.03412 0.01839 70 O 0.02016 -0.00482 0.02586 71 Ti -0.00709 -0.00835 -0.02025 72 Ti -0.00046 0.02972 -0.01917 Writing to Ti-BD24-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.407 2.407 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 279.844 279.844 1.0% | Hamiltonian: 11.588 0.003 0.0% | Atomic: 1.603 0.019 0.0% | XC Correction: 1.585 1.585 0.0% | Calculate atomic Hamiltonians: 0.184 0.184 0.0% | Communicate: 4.713 4.713 0.0% | Hartree integrate/restrict: 0.066 0.066 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.985 1.168 0.0% | Communicate bwd 0: 0.321 0.321 0.0% | Communicate bwd 1: 0.377 0.377 0.0% | Communicate fwd 0: 0.330 0.330 0.0% | Communicate fwd 1: 0.376 0.376 0.0% | fft: 0.200 0.200 0.0% | fft2: 0.213 0.213 0.0% | XC 3D grid: 2.025 2.025 0.0% | vbar: 0.008 0.008 0.0% | LCAO initialization: 46.260 4.682 0.0% | LCAO eigensolver: 23.258 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.813 7.813 0.0% | Orbital Layouts: 15.366 15.366 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.057 0.057 0.0% | LCAO to grid: 15.175 15.175 0.1% | Set positions (LCAO WFS): 3.145 2.479 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: 0.352 0.352 0.0% | mktci: 0.309 0.309 0.0% | Redistribute: 0.025 0.025 0.0% | SCF-cycle: 26617.179 1.168 0.0% | Davidson: 26172.284 4301.674 15.4% |-----| Apply hamiltonian: 570.335 570.335 2.0% || Subspace diag: 4007.414 0.266 0.0% | calc_h_matrix: 1518.599 1041.107 3.7% || Apply hamiltonian: 477.492 477.492 1.7% || diagonalize: 194.626 194.626 0.7% | rotate_psi: 2293.924 2293.924 8.2% |--| calc. matrices: 10590.956 7426.580 26.6% |----------| Apply hamiltonian: 3164.376 3164.376 11.3% |----| diagonalize: 2103.867 2103.867 7.5% |--| rotate_psi: 4598.039 4598.039 16.4% |------| Density: 58.377 0.015 0.0% | Atomic density matrices: 6.447 6.447 0.0% | Mix: 2.026 2.026 0.0% | Multipole moments: 0.583 0.583 0.0% | Pseudo density: 49.306 49.294 0.2% | Symmetrize density: 0.012 0.012 0.0% | Hamiltonian: 263.825 0.079 0.0% | Atomic: 36.681 0.420 0.0% | XC Correction: 36.261 36.261 0.1% | Calculate atomic Hamiltonians: 4.255 4.255 0.0% | Communicate: 109.120 109.120 0.4% | Hartree integrate/restrict: 1.595 1.595 0.0% | Poisson: 66.609 26.337 0.1% | Communicate bwd 0: 7.357 7.357 0.0% | Communicate bwd 1: 8.261 8.261 0.0% | Communicate fwd 0: 6.934 6.934 0.0% | Communicate fwd 1: 8.382 8.382 0.0% | fft: 4.536 4.536 0.0% | fft2: 4.803 4.803 0.0% | XC 3D grid: 45.292 45.292 0.2% | vbar: 0.194 0.194 0.0% | Orthonormalize: 121.526 0.017 0.0% | calc_s_matrix: 20.877 20.877 0.1% | inverse-cholesky: 52.723 52.723 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 47.904 47.904 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1001.219 1001.219 3.6% || ------------------------------------------------------------------- Total: 27958.523 100.0% Memory usage: 494.48 MiB Date: Wed Dec 8 22:48:31 2021