___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node501.cluster Date: Fri Jan 14 15:04:13 2022 Arch: x86_64 Pid: 22322 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: -2760149.637727 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: 81.80 MiB Calculator: 225.73 MiB Density: 6.13 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 218.31 MiB Arrays psit_nG: 143.44 MiB Eigensolver: 73.81 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 408 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 408 bands from LCAO basis set ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199052 -0.001203 20.120481 ( 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 0.012355 0.036603 23.419501 ( 0.0000, 0.0000, 0.0000) 9 O 3.223401 0.042521 22.803070 ( 0.0000, 0.0000, 0.0000) 10 O 1.256068 1.536038 21.402560 ( 0.0000, 0.0000, 0.0000) 11 O 5.167572 1.534074 21.407295 ( 0.0000, 0.0000, 0.0000) 12 O 0.040799 0.071512 25.756616 ( 0.0000, 0.0000, 0.0000) 13 O 4.440047 1.665336 24.906335 ( 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 3.203076 3.083366 20.168557 ( 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 0.010638 2.991181 23.372795 ( 0.0000, 0.0000, 0.0000) 23 O 3.206113 3.084367 22.529835 ( 0.0000, 0.0000, 0.0000) 24 O 1.242075 4.678769 21.446804 ( 0.0000, 0.0000, 0.0000) 25 O 5.170077 4.661303 21.436295 ( 0.0000, 0.0000, 0.0000) 26 O 0.082231 3.170518 25.984367 ( 0.0000, 0.0000, 0.0000) 27 O 4.465921 4.831828 24.886336 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.208753 6.233941 20.178309 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.015746 6.332023 23.435375 ( 0.0000, 0.0000, 0.0000) 37 O 3.244912 6.234579 22.646490 ( 0.0000, 0.0000, 0.0000) 38 O 1.261793 7.784438 21.440866 ( 0.0000, 0.0000, 0.0000) 39 O 5.164718 7.787462 21.425360 ( 0.0000, 0.0000, 0.0000) 40 O 0.060441 6.372529 26.082623 ( 0.0000, 0.0000, 0.0000) 41 O 4.454126 7.811713 24.798689 ( 0.0000, 0.0000, 0.0000) 42 O 2.024517 7.793305 24.798544 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.015110 0.001584 21.449047 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.211504 1.502341 21.476891 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.232831 0.090143 25.069196 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.023165 1.648414 24.743831 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.010453 3.093512 21.460668 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206831 4.627025 21.391541 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.010030 6.231482 21.476501 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.215140 7.863286 21.435315 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.048494 7.817403 24.746150 ( 0.0000, 0.0000, 0.0000) 67 O 3.247825 -0.004776 26.743973 ( 0.0000, 0.0000, 0.0000) 68 O 2.010663 1.625047 24.838269 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.272124 6.218058 24.473919 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.180325 3.278728 25.365340 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.040231 4.814332 25.154071 ( 0.0000, 0.0000, 0.0000) 72 O 3.112271 3.288663 26.996689 ( 0.0000, 0.0000, 0.0000) 73 O 1.965732 4.871609 24.796711 ( 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 15:06:05 +0.47 +inf -720.485674 4 1 iter: 2 15:07:00 +1.79 -1.01 -1782.565502 37 1 iter: 3 15:07:54 +0.17 -0.66 -594.058198 37 1 iter: 4 15:08:49 +1.03 -1.12 -623.782003 35 1 iter: 5 15:09:43 +0.87 -1.14 -625.675721 3 1 iter: 6 15:10:37 +0.56 -1.16 -608.644535 36 1 iter: 7 15:11:32 -0.31 -1.22 -553.135360 32 1 iter: 8 15:12:26 -0.91 -1.36 -588.946252 4 1 iter: 9 15:13:21 -0.79 -1.24 -550.704970 4 1 iter: 10 15:14:15 -1.03 -1.38 -548.236093 3 1 iter: 11 15:15:10 -1.11 -1.38 -542.227409 34 1 iter: 12 15:16:04 -1.27 -1.49 -539.714760 5 1 iter: 13 15:16:59 -1.57 -1.54 -542.909025 3 1 iter: 14 15:17:53 -1.41 -1.50 -546.285343 3 1 iter: 15 15:18:48 -1.72 -1.48 -538.848933 4 1 iter: 16 15:19:42 -1.62 -1.62 -538.224805 2 1 iter: 17 15:20:37 -1.75 -1.74 -538.390764 3 1 iter: 18 15:21:31 -2.21 -1.84 -538.136518 3 1 iter: 19 15:22:26 -2.03 -1.95 -541.084370 3 1 iter: 20 15:23:20 -2.10 -1.84 -539.535707 3 1 iter: 21 15:24:14 -2.63 -1.91 -538.068062 3 1 iter: 22 15:25:09 -2.95 -2.22 -537.956085 3 1 iter: 23 15:26:03 -3.36 -2.35 -537.976364 2 1 iter: 24 15:26:58 -3.42 -2.35 -537.871780 2 1 iter: 25 15:27:52 -3.15 -2.55 -537.878882 3 1 iter: 26 15:28:47 -3.52 -2.66 -537.860215 3 1 iter: 27 15:29:41 -3.34 -2.63 -537.849854 3 1 iter: 28 15:30:36 -3.51 -2.81 -537.870725 3 1 iter: 29 15:31:30 -3.64 -2.76 -537.841569 3 1 iter: 30 15:32:25 -3.63 -2.90 -537.845090 3 1 iter: 31 15:33:19 -3.97 -3.08 -537.849027 3 1 iter: 32 15:34:13 -4.30 -3.10 -537.840736 3 1 iter: 33 15:35:08 -4.66 -3.27 -537.842830 2 1 iter: 34 15:36:02 -4.56 -3.27 -537.849162 3 1 iter: 35 15:36:56 -4.66 -3.13 -537.839210 3 1 iter: 36 15:37:51 -4.74 -3.33 -537.840140 3 1 iter: 37 15:38:46 -4.84 -3.48 -537.839752 3 1 iter: 38 15:39:40 -5.01 -3.56 -537.837356 3 1 iter: 39 15:40:34 -5.41 -3.62 -537.837517 2 1 iter: 40 15:41:29 -5.44 -3.72 -537.838907 3 1 iter: 41 15:42:24 -5.77 -3.74 -537.837263 2 1 iter: 42 15:43:18 -6.04 -3.78 -537.837499 3 1 iter: 43 15:44:13 -5.97 -3.86 -537.837272 2 1 iter: 44 15:45:07 -5.95 -4.05 -537.837002 2 1 iter: 45 15:46:01 -6.30 -4.08 -537.837029 2 1 iter: 46 15:46:55 -6.50 -4.12 -537.837474 2 1 iter: 47 15:47:50 -6.62 -4.07 -537.836836 2 1 iter: 48 15:48:44 -6.62 -4.10 -537.836888 2 1 iter: 49 15:49:38 -6.76 -4.15 -537.837100 2 1 iter: 50 15:50:33 -6.67 -4.28 -537.837140 2 1 iter: 51 15:51:28 -6.60 -4.37 -537.837219 2 1 iter: 52 15:52:22 -6.70 -4.41 -537.837497 2 1 iter: 53 15:53:17 -7.11 -4.26 -537.836922 2 1 iter: 54 15:54:11 -7.09 -4.26 -537.837164 2 1 iter: 55 15:55:06 -7.42 -4.60 -537.837346 2 1 Converged after 55 iterations. Dipole moment: (-76.200413, -63.373358, -0.512632) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +413.974961 Potential: -581.005044 External: +0.000000 XC: -395.174156 Entropy (-ST): -1.540435 Local: +25.137111 -------------------------- Free energy: -538.607564 Extrapolated: -537.837346 Dipole-layer corrected work functions: 5.685996, 7.241278 eV Fermi level: -6.46364 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57154 0.49754 0 335 -6.47751 0.35642 0 336 -6.43583 0.28729 0 337 -6.40964 0.24546 1 334 -6.56880 0.49406 1 335 -6.49014 0.37725 1 336 -6.45690 0.32211 1 337 -6.40801 0.24294 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00077 0.00738 -0.30619 1 O 0.00157 -0.02825 0.53726 2 O -0.45093 -0.00607 -0.66040 3 O 0.45119 -0.00583 -0.66056 4 O 0.03553 0.06391 0.04496 5 O 0.03975 -0.08447 0.42672 6 O 0.02133 0.02766 -0.08258 7 O -0.02296 0.02981 -0.07836 8 O 0.05465 0.01397 -0.01351 9 O -0.03337 0.03493 0.04083 10 O -0.00752 -0.00539 0.05985 11 O -0.02239 0.03085 0.03468 12 O -0.03618 -0.03851 -0.10584 13 O 0.04131 -0.14169 -0.13389 14 O -0.00031 -0.02577 -0.35510 15 O -0.00397 0.01059 0.53622 16 O -0.44773 0.00621 -0.65620 17 O 0.44589 0.00628 -0.65731 18 O -0.03486 0.00157 0.01167 19 O 0.03331 0.02714 0.55108 20 O -0.05510 0.01247 -0.01600 21 O 0.05907 0.01569 0.00535 22 O 0.03258 0.04325 0.02594 23 O 0.03826 0.04659 0.02868 24 O 0.01729 -0.07124 -0.00293 25 O 0.03273 0.07138 0.05365 26 O -0.08591 0.06861 -0.00710 27 O 0.14952 -0.12092 0.00023 28 O 0.00197 0.01212 -0.36776 29 O -0.00468 -0.03214 0.44613 30 O -0.45539 0.00075 -0.66929 31 O 0.45461 0.00089 -0.66947 32 O -0.04772 0.00025 -0.04900 33 O 0.02968 0.05670 0.68498 34 O 0.03344 -0.04794 -0.10725 35 O -0.02993 -0.05525 -0.09193 36 O -0.01851 0.07616 0.03852 37 O -0.05723 -0.04395 -0.06590 38 O -0.00485 0.01931 -0.01122 39 O -0.01405 0.04931 0.03326 40 O -0.12450 -0.04023 0.07370 41 O -0.01358 -0.02768 0.00236 42 O 0.04008 0.12160 0.00846 43 O -0.00072 -0.01429 1.47097 44 O -0.00240 0.00078 1.39804 45 O 0.00059 0.00186 1.41195 46 Ru 0.00020 -0.00262 1.62803 47 Ru 0.00224 0.09085 -2.43279 48 Ru -0.00822 0.01532 -0.18665 49 Ru -0.00098 0.05331 -0.25175 50 Ru -0.01141 0.01864 0.00553 51 Ru 0.00069 0.01084 0.03013 52 Ru -0.04314 0.01054 0.03634 53 Ru -0.01096 -0.02811 -0.03910 54 Ru 0.00022 -0.00755 1.63778 55 Ru 0.00560 -0.03686 -2.34242 56 Ru 0.01314 -0.10034 0.12269 57 Ru -0.00916 0.01870 -0.19842 58 Ru 0.01887 -0.00195 0.00016 59 Ru 0.03223 -0.00707 -0.01684 60 Ru 0.00066 0.00800 1.65546 61 Ru 0.00199 -0.03158 -2.39870 62 Ru 0.01475 0.20273 0.36051 63 Ru -0.01185 -0.07273 -0.20785 64 Ru 0.00702 0.03006 -0.01951 65 Ru 0.00332 0.02735 -0.02785 66 Ru -0.04202 -0.01761 -0.00670 67 O -0.07585 -0.05062 0.00811 68 O -0.04798 -0.05929 -0.04278 69 Ti -0.09616 0.14986 -0.07608 70 Ti -0.05175 0.03443 -0.00262 71 Ti -0.03436 -0.03604 0.01510 72 O 0.10685 -0.04687 -0.06060 73 O 0.14645 -0.16145 0.06869 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199560 -0.000290 20.121123 ( 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 0.013135 0.036803 23.419308 ( 0.0000, 0.0000, 0.0000) 9 O 3.222924 0.043020 22.803653 ( 0.0000, 0.0000, 0.0000) 10 O 1.255960 1.535961 21.403415 ( 0.0000, 0.0000, 0.0000) 11 O 5.167252 1.534514 21.407791 ( 0.0000, 0.0000, 0.0000) 12 O 0.040282 0.070962 25.755104 ( 0.0000, 0.0000, 0.0000) 13 O 4.440638 1.663311 24.904422 ( 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 3.202578 3.083388 20.168724 ( 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 0.011103 2.991798 23.373166 ( 0.0000, 0.0000, 0.0000) 23 O 3.206660 3.085033 22.530245 ( 0.0000, 0.0000, 0.0000) 24 O 1.242322 4.677751 21.446762 ( 0.0000, 0.0000, 0.0000) 25 O 5.170544 4.662323 21.437062 ( 0.0000, 0.0000, 0.0000) 26 O 0.081004 3.171499 25.984266 ( 0.0000, 0.0000, 0.0000) 27 O 4.468057 4.830101 24.886339 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.208071 6.233944 20.177609 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.015482 6.333111 23.435925 ( 0.0000, 0.0000, 0.0000) 37 O 3.244094 6.233951 22.645548 ( 0.0000, 0.0000, 0.0000) 38 O 1.261724 7.784714 21.440706 ( 0.0000, 0.0000, 0.0000) 39 O 5.164517 7.788166 21.425835 ( 0.0000, 0.0000, 0.0000) 40 O 0.058662 6.371954 26.083676 ( 0.0000, 0.0000, 0.0000) 41 O 4.453932 7.811318 24.798723 ( 0.0000, 0.0000, 0.0000) 42 O 2.025090 7.795042 24.798665 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.014947 0.001850 21.449126 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.211513 1.502496 21.477321 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.232215 0.090293 25.069715 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.023008 1.648013 24.743272 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.010723 3.093484 21.460670 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.207292 4.626924 21.391300 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.010131 6.231911 21.476222 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.215188 7.863677 21.434918 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.047893 7.817152 24.746055 ( 0.0000, 0.0000, 0.0000) 67 O 3.246742 -0.005499 26.744089 ( 0.0000, 0.0000, 0.0000) 68 O 2.009978 1.624200 24.837658 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.270751 6.220199 24.472832 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.179586 3.279220 25.365302 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.039740 4.813817 25.154287 ( 0.0000, 0.0000, 0.0000) 72 O 3.113797 3.287994 26.995823 ( 0.0000, 0.0000, 0.0000) 73 O 1.967824 4.869302 24.797692 ( 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 15:57:15 -3.53 +inf -538.101341 3 1 iter: 2 15:58:10 -2.07 -2.36 -560.164504 3 1 iter: 3 15:59:09 -2.35 -1.46 -538.105751 4 1 iter: 4 16:00:05 -3.04 -2.44 -537.881878 4 1 iter: 5 16:00:59 -3.55 -2.93 -537.852272 3 1 iter: 6 16:01:54 -4.03 -3.28 -537.846692 3 1 iter: 7 16:02:48 -4.37 -3.57 -537.843296 2 1 iter: 8 16:03:43 -4.98 -3.86 -537.845961 3 1 iter: 9 16:04:37 -5.15 -3.51 -537.842606 2 1 iter: 10 16:05:31 -5.56 -4.03 -537.842598 2 1 iter: 11 16:06:26 -5.80 -4.05 -537.842657 2 1 iter: 12 16:07:20 -5.96 -4.02 -537.842118 2 1 iter: 13 16:08:15 -6.13 -4.29 -537.841428 3 1 iter: 14 16:09:09 -6.51 -4.13 -537.841911 2 1 iter: 15 16:10:04 -6.70 -4.46 -537.841803 2 1 iter: 16 16:10:59 -6.87 -4.66 -537.841637 2 1 iter: 17 16:11:56 -7.18 -4.50 -537.841783 1 1 iter: 18 16:12:53 -7.47 -4.78 -537.841784 2 1 Converged after 18 iterations. Dipole moment: (-76.089834, -63.427774, -0.512832) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +414.256176 Potential: -581.210823 External: +0.000000 XC: -395.211046 Entropy (-ST): -1.540611 Local: +25.094214 -------------------------- Free energy: -538.612090 Extrapolated: -537.841784 Dipole-layer corrected work functions: 5.685751, 7.241640 eV Fermi level: -6.46370 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57100 0.49679 0 335 -6.47726 0.35591 0 336 -6.43680 0.28878 0 337 -6.40966 0.24541 1 334 -6.56842 0.49350 1 335 -6.48975 0.37651 1 336 -6.45653 0.32139 1 337 -6.40802 0.24287 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00076 0.00720 -0.30708 1 O 0.00117 -0.02823 0.53629 2 O -0.45166 -0.00608 -0.65643 3 O 0.45182 -0.00582 -0.65663 4 O 0.03082 0.05154 0.02950 5 O 0.03891 -0.08259 0.42790 6 O 0.02101 0.02820 -0.08302 7 O -0.02238 0.02946 -0.07835 8 O 0.04554 0.01019 -0.01618 9 O -0.02927 0.02503 0.02942 10 O -0.00650 -0.00064 0.05366 11 O -0.01635 0.02984 0.03096 12 O -0.03131 -0.02787 -0.08246 13 O 0.01248 -0.11757 -0.12132 14 O -0.00033 -0.02524 -0.35619 15 O -0.00348 0.01018 0.53428 16 O -0.44831 0.00610 -0.65236 17 O 0.44658 0.00617 -0.65343 18 O -0.02585 -0.00211 0.00878 19 O 0.03210 0.02607 0.55139 20 O -0.05568 0.01192 -0.01556 21 O 0.05936 0.01515 0.00368 22 O 0.03034 0.04514 0.01988 23 O 0.03758 0.04046 0.01711 24 O 0.01171 -0.05085 -0.00592 25 O 0.02774 0.06506 0.04074 26 O -0.07866 0.03473 -0.00043 27 O 0.09320 -0.07005 -0.02368 28 O 0.00189 0.01194 -0.36861 29 O -0.00418 -0.03227 0.44365 30 O -0.45596 0.00090 -0.66539 31 O 0.45518 0.00099 -0.66558 32 O -0.03837 0.00299 -0.03822 33 O 0.02946 0.05765 0.68486 34 O 0.03235 -0.04715 -0.10631 35 O -0.02880 -0.05315 -0.09141 36 O -0.00888 0.06656 0.02317 37 O -0.05966 -0.03049 -0.05415 38 O -0.00262 0.02073 -0.01408 39 O -0.01058 0.03868 0.02911 40 O -0.10973 -0.02762 0.05423 41 O -0.01691 -0.02251 0.00031 42 O 0.01561 0.08834 -0.00109 43 O -0.00068 -0.01385 1.46717 44 O -0.00230 0.00005 1.39426 45 O 0.00057 0.00181 1.40842 46 Ru 0.00022 -0.00254 1.63537 47 Ru 0.00228 0.09115 -2.43496 48 Ru -0.00724 0.01805 -0.18319 49 Ru -0.00132 0.05329 -0.25424 50 Ru -0.00882 0.01884 0.00309 51 Ru -0.00364 0.02377 0.03049 52 Ru -0.02273 0.01421 0.01789 53 Ru -0.01071 -0.01750 -0.04021 54 Ru 0.00023 -0.00766 1.64537 55 Ru 0.00524 -0.03673 -2.34424 56 Ru 0.01174 -0.10046 0.12116 57 Ru -0.00918 0.01770 -0.20114 58 Ru 0.01165 0.00437 0.00614 59 Ru 0.02599 -0.00512 -0.02093 60 Ru 0.00068 0.00801 1.66283 61 Ru 0.00193 -0.03185 -2.40069 62 Ru 0.01333 0.20286 0.35297 63 Ru -0.01154 -0.07209 -0.21109 64 Ru 0.01297 0.02342 -0.00880 65 Ru -0.00289 0.01888 -0.01828 66 Ru -0.03518 -0.03594 0.00577 67 O -0.07701 -0.04618 0.02327 68 O -0.03306 -0.05031 -0.02852 69 Ti -0.06388 0.07902 -0.04762 70 Ti -0.02588 0.02610 -0.04734 71 Ti -0.02892 -0.02145 0.00695 72 O 0.10397 -0.05013 -0.01335 73 O 0.12366 -0.11315 0.06491 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201722 0.003368 20.123292 ( 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 0.016350 0.037538 23.418219 ( 0.0000, 0.0000, 0.0000) 9 O 3.220874 0.044831 22.805780 ( 0.0000, 0.0000, 0.0000) 10 O 1.255504 1.535874 21.407162 ( 0.0000, 0.0000, 0.0000) 11 O 5.166073 1.536576 21.409954 ( 0.0000, 0.0000, 0.0000) 12 O 0.038084 0.068949 25.749220 ( 0.0000, 0.0000, 0.0000) 13 O 4.441757 1.655005 24.895963 ( 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 3.200718 3.083277 20.169354 ( 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 0.013210 2.994887 23.374588 ( 0.0000, 0.0000, 0.0000) 23 O 3.209251 3.087872 22.531527 ( 0.0000, 0.0000, 0.0000) 24 O 1.243178 4.674068 21.446382 ( 0.0000, 0.0000, 0.0000) 25 O 5.172498 4.666855 21.439981 ( 0.0000, 0.0000, 0.0000) 26 O 0.075527 3.174195 25.984176 ( 0.0000, 0.0000, 0.0000) 27 O 4.474979 4.824821 24.884927 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.205347 6.234125 20.174883 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.014784 6.337777 23.437658 ( 0.0000, 0.0000, 0.0000) 37 O 3.240013 6.231731 22.641717 ( 0.0000, 0.0000, 0.0000) 38 O 1.261524 7.786127 21.439764 ( 0.0000, 0.0000, 0.0000) 39 O 5.163758 7.790924 21.427875 ( 0.0000, 0.0000, 0.0000) 40 O 0.050980 6.369940 26.087583 ( 0.0000, 0.0000, 0.0000) 41 O 4.452799 7.809723 24.798763 ( 0.0000, 0.0000, 0.0000) 42 O 2.026385 7.801421 24.798676 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.014317 0.003145 21.449361 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.211302 1.504014 21.479415 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.230467 0.091238 25.071113 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.022269 1.646712 24.740516 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.011589 3.093728 21.461039 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209136 4.626554 21.389897 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.010969 6.233582 21.475520 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.215045 7.865053 21.433574 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.045412 7.814845 24.746338 ( 0.0000, 0.0000, 0.0000) 67 O 3.241455 -0.008716 26.745552 ( 0.0000, 0.0000, 0.0000) 68 O 2.007568 1.620657 24.835567 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.266064 6.226277 24.469299 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.177571 3.281090 25.362451 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.037701 4.812209 25.154839 ( 0.0000, 0.0000, 0.0000) 72 O 3.120975 3.284575 26.994477 ( 0.0000, 0.0000, 0.0000) 73 O 1.976537 4.861081 24.802191 ( 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 16:15:02 -2.58 +inf -537.903650 3 1 iter: 2 16:15:56 -2.80 -2.80 -540.591760 3 1 iter: 3 16:16:51 -3.08 -1.85 -537.861749 3 1 iter: 4 16:17:45 -3.80 -3.25 -537.860699 3 1 iter: 5 16:18:40 -4.15 -3.27 -537.860232 3 1 iter: 6 16:19:34 -4.53 -3.29 -537.854687 3 1 iter: 7 16:20:29 -4.64 -3.50 -537.853265 3 1 iter: 8 16:21:24 -4.91 -3.65 -537.853673 2 1 iter: 9 16:22:18 -4.93 -3.65 -537.852624 2 1 iter: 10 16:23:13 -5.12 -3.30 -537.852578 2 1 iter: 11 16:24:07 -5.46 -3.87 -537.853020 3 1 iter: 12 16:25:02 -5.66 -3.93 -537.851833 3 1 iter: 13 16:25:56 -5.97 -3.80 -537.852300 2 1 iter: 14 16:26:51 -6.08 -4.13 -537.852191 2 1 iter: 15 16:27:45 -6.21 -4.04 -537.852397 2 1 iter: 16 16:28:40 -6.45 -4.25 -537.852684 2 1 iter: 17 16:29:34 -6.62 -4.26 -537.852667 2 1 iter: 18 16:30:29 -7.03 -4.45 -537.852318 2 1 iter: 19 16:31:24 -6.95 -4.31 -537.852742 2 1 iter: 20 16:32:18 -7.07 -4.39 -537.852461 2 1 iter: 21 16:33:13 -7.19 -4.66 -537.852591 2 1 iter: 22 16:34:07 -7.39 -4.68 -537.852490 2 1 iter: 23 16:35:01 -7.80 -4.89 -537.852513 2 1 Converged after 23 iterations. Dipole moment: (-75.617612, -63.637394, -0.517237) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +414.174113 Potential: -581.147828 External: +0.000000 XC: -395.198560 Entropy (-ST): -1.539059 Local: +25.089292 -------------------------- Free energy: -538.622042 Extrapolated: -537.852513 Dipole-layer corrected work functions: 5.685916, 7.255170 eV Fermi level: -6.47054 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57813 0.49715 0 335 -6.48427 0.35618 0 336 -6.44379 0.28900 0 337 -6.41641 0.24525 1 334 -6.57475 0.49283 1 335 -6.49662 0.37655 1 336 -6.46354 0.32166 1 337 -6.41459 0.24243 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00057 0.00591 -0.30743 1 O -0.00049 -0.02996 0.54050 2 O -0.45109 -0.00611 -0.65806 3 O 0.45097 -0.00584 -0.65839 4 O 0.01681 0.01671 -0.00585 5 O 0.03466 -0.07575 0.43292 6 O 0.02246 0.02974 -0.08596 7 O -0.02289 0.02947 -0.07928 8 O 0.00874 -0.00539 -0.02446 9 O -0.01127 -0.00184 -0.00946 10 O -0.00460 0.01571 0.03832 11 O 0.00019 0.01509 0.01940 12 O -0.01440 0.00017 0.00927 13 O -0.05738 -0.04828 -0.11271 14 O -0.00010 -0.02297 -0.35686 15 O -0.00160 0.01012 0.53511 16 O -0.44725 0.00615 -0.65434 17 O 0.44591 0.00611 -0.65515 18 O 0.00267 -0.01344 -0.00334 19 O 0.03086 0.02361 0.55513 20 O -0.05534 0.01066 -0.01392 21 O 0.05787 0.01373 0.00115 22 O 0.01185 0.05148 0.00165 23 O 0.03041 0.02682 0.00254 24 O 0.00237 0.00783 -0.01629 25 O 0.00591 0.04361 -0.00250 26 O -0.07334 -0.02591 -0.00603 27 O -0.02303 0.03956 -0.07883 28 O 0.00163 0.01181 -0.36906 29 O -0.00220 -0.03297 0.44059 30 O -0.45515 0.00102 -0.66715 31 O 0.45431 0.00101 -0.66737 32 O -0.00676 0.01109 -0.00125 33 O 0.03164 0.06073 0.68986 34 O 0.03125 -0.04440 -0.10429 35 O -0.02792 -0.04786 -0.08965 36 O 0.00454 0.03014 -0.02937 37 O -0.06676 0.00793 -0.01073 38 O 0.00352 0.02303 -0.02384 39 O 0.00071 -0.00163 0.01400 40 O -0.06077 0.01959 0.00626 41 O -0.02379 -0.01323 -0.00478 42 O -0.03895 -0.00417 -0.03998 43 O -0.00044 -0.01315 1.47124 44 O -0.00196 -0.00136 1.39882 45 O 0.00049 0.00142 1.41248 46 Ru 0.00029 -0.00293 1.63171 47 Ru 0.00240 0.09153 -2.43284 48 Ru -0.00056 0.03055 -0.16875 49 Ru -0.00253 0.05337 -0.25385 50 Ru 0.00036 0.01510 0.01164 51 Ru -0.01304 0.01866 0.03997 52 Ru 0.00824 -0.01648 0.01586 53 Ru -0.01119 -0.02300 -0.05226 54 Ru 0.00023 -0.00723 1.64203 55 Ru 0.00402 -0.03548 -2.34293 56 Ru 0.00363 -0.10290 0.12199 57 Ru -0.00723 0.01403 -0.20000 58 Ru 0.00532 0.02599 0.02571 59 Ru -0.00396 0.01495 -0.01137 60 Ru 0.00065 0.00792 1.65941 61 Ru 0.00188 -0.03274 -2.39901 62 Ru 0.00491 0.20487 0.33985 63 Ru -0.01022 -0.07040 -0.21267 64 Ru 0.01249 0.01584 0.01304 65 Ru -0.01797 0.01720 0.01287 66 Ru -0.02889 -0.02495 0.03553 67 O -0.07081 -0.02622 -0.00417 68 O 0.01087 0.00582 0.00810 69 Ti 0.01478 -0.06333 0.01721 70 Ti 0.05178 0.00409 0.00786 71 Ti -0.04846 -0.03748 0.01218 72 O 0.10666 -0.03972 -0.05378 73 O 0.02680 -0.00221 0.04038 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203189 0.005626 20.124343 ( 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 0.018201 0.037816 23.417171 ( 0.0000, 0.0000, 0.0000) 9 O 3.219583 0.045757 22.806713 ( 0.0000, 0.0000, 0.0000) 10 O 1.255172 1.536135 21.409886 ( 0.0000, 0.0000, 0.0000) 11 O 5.165451 1.537937 21.411470 ( 0.0000, 0.0000, 0.0000) 12 O 0.036649 0.067882 25.746327 ( 0.0000, 0.0000, 0.0000) 13 O 4.441268 1.649682 24.889272 ( 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 3.199790 3.082958 20.169616 ( 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 0.014533 2.997513 23.375371 ( 0.0000, 0.0000, 0.0000) 23 O 3.211198 3.089896 22.532286 ( 0.0000, 0.0000, 0.0000) 24 O 1.243687 4.672271 21.445865 ( 0.0000, 0.0000, 0.0000) 25 O 5.173632 4.670086 21.441467 ( 0.0000, 0.0000, 0.0000) 26 O 0.071192 3.175185 25.983970 ( 0.0000, 0.0000, 0.0000) 27 O 4.478275 4.822726 24.882686 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203784 6.234435 20.173426 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.014478 6.340809 23.437996 ( 0.0000, 0.0000, 0.0000) 37 O 3.236568 6.230709 22.639500 ( 0.0000, 0.0000, 0.0000) 38 O 1.261485 7.787314 21.438804 ( 0.0000, 0.0000, 0.0000) 39 O 5.163372 7.792334 21.429219 ( 0.0000, 0.0000, 0.0000) 40 O 0.045758 6.369270 26.089783 ( 0.0000, 0.0000, 0.0000) 41 O 4.451747 7.808615 24.798694 ( 0.0000, 0.0000, 0.0000) 42 O 2.026348 7.804720 24.797893 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013994 0.004112 21.449736 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210945 1.505103 21.481307 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229653 0.091350 25.072245 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.021660 1.645521 24.738038 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.012175 3.094362 21.461732 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210015 4.626670 21.388973 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.011623 6.234791 21.475384 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.214629 7.866150 21.433116 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.043520 7.813253 24.747162 ( 0.0000, 0.0000, 0.0000) 67 O 3.237312 -0.010910 26.746125 ( 0.0000, 0.0000, 0.0000) 68 O 2.006505 1.618947 24.834609 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.263845 6.228378 24.467732 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.177507 3.282162 25.361408 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.035630 4.810538 25.155414 ( 0.0000, 0.0000, 0.0000) 72 O 3.126843 3.282036 26.992429 ( 0.0000, 0.0000, 0.0000) 73 O 1.981608 4.856642 24.805325 ( 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 16:37:10 -3.00 +inf -537.857703 2 1 iter: 2 16:38:05 -3.75 -3.39 -537.936084 3 1 iter: 3 16:38:59 -4.19 -2.69 -537.856383 3 1 iter: 4 16:39:54 -4.72 -3.53 -537.856936 3 1 iter: 5 16:40:48 -4.83 -3.71 -537.855363 3 1 iter: 6 16:41:43 -5.07 -3.63 -537.856140 3 1 iter: 7 16:42:37 -5.35 -3.83 -537.855735 2 1 iter: 8 16:43:31 -5.44 -3.95 -537.857055 2 1 iter: 9 16:44:26 -5.67 -3.73 -537.855099 2 1 iter: 10 16:45:20 -5.57 -3.55 -537.856112 2 1 iter: 11 16:46:15 -5.82 -4.19 -537.855526 2 1 iter: 12 16:47:09 -6.24 -4.13 -537.855947 2 1 iter: 13 16:48:04 -6.61 -4.41 -537.855800 2 1 iter: 14 16:48:59 -6.72 -4.46 -537.855926 2 1 iter: 15 16:49:54 -6.98 -4.48 -537.855728 2 1 iter: 16 16:50:48 -6.97 -4.32 -537.856042 2 1 iter: 17 16:51:42 -7.35 -4.44 -537.855760 2 1 iter: 18 16:52:37 -7.31 -4.56 -537.855963 2 1 iter: 19 16:53:31 -7.35 -4.64 -537.855882 2 1 iter: 20 16:54:25 -7.26 -4.86 -537.855870 1 1 iter: 21 16:55:20 -7.58 -5.06 -537.855862 2 1 Converged after 21 iterations. Dipole moment: (-75.213032, -63.715697, -0.517466) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +414.375619 Potential: -581.307565 External: +0.000000 XC: -395.236463 Entropy (-ST): -1.538147 Local: +25.081620 -------------------------- Free energy: -538.624935 Extrapolated: -537.855862 Dipole-layer corrected work functions: 5.686107, 7.256055 eV Fermi level: -6.47108 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57847 0.49688 0 335 -6.48471 0.35602 0 336 -6.44468 0.28958 0 337 -6.41702 0.24537 1 334 -6.57487 0.49229 1 335 -6.49695 0.37621 1 336 -6.46389 0.32136 1 337 -6.41495 0.24217 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00040 0.00547 -0.30773 1 O -0.00167 -0.03115 0.54220 2 O -0.45140 -0.00617 -0.65780 3 O 0.45110 -0.00590 -0.65824 4 O 0.00706 -0.00351 -0.02103 5 O 0.03267 -0.06972 0.43796 6 O 0.02381 0.03126 -0.08806 7 O -0.02344 0.02929 -0.07969 8 O -0.01807 -0.01774 -0.01839 9 O 0.00280 -0.01977 -0.02923 10 O -0.00811 0.02345 0.02483 11 O 0.01253 0.00623 0.01226 12 O -0.01061 0.00981 0.05893 13 O -0.06562 -0.01078 -0.09664 14 O 0.00000 -0.02168 -0.35727 15 O -0.00064 0.00983 0.53507 16 O -0.44727 0.00612 -0.65429 17 O 0.44617 0.00601 -0.65496 18 O 0.02043 -0.01445 -0.00618 19 O 0.02902 0.02159 0.55936 20 O -0.05553 0.00979 -0.01217 21 O 0.05737 0.01284 -0.00073 22 O -0.00496 0.05156 -0.00565 23 O 0.02139 0.01655 -0.01200 24 O -0.00004 0.04150 -0.01810 25 O -0.00868 0.01675 -0.02304 26 O -0.07148 -0.04959 -0.00812 27 O -0.08018 0.09495 -0.10237 28 O 0.00141 0.01172 -0.36899 29 O -0.00120 -0.03329 0.43909 30 O -0.45531 0.00121 -0.66702 31 O 0.45444 0.00113 -0.66728 32 O 0.01124 0.01627 0.02041 33 O 0.03271 0.06334 0.69234 34 O 0.03057 -0.04313 -0.10278 35 O -0.02724 -0.04410 -0.08834 36 O 0.01389 0.00163 -0.04485 37 O -0.05868 0.02600 0.02244 38 O 0.00363 0.02031 -0.02584 39 O 0.00386 -0.02083 0.00305 40 O -0.02365 0.03007 -0.02848 41 O -0.02926 -0.00772 -0.00446 42 O -0.06420 -0.05805 -0.05113 43 O -0.00034 -0.01277 1.47007 44 O -0.00163 -0.00239 1.39794 45 O 0.00033 0.00133 1.41143 46 Ru 0.00035 -0.00310 1.63139 47 Ru 0.00242 0.09192 -2.43421 48 Ru 0.00364 0.03838 -0.15899 49 Ru -0.00388 0.05353 -0.25265 50 Ru 0.00113 0.01085 0.00708 51 Ru -0.01274 0.01627 0.02857 52 Ru 0.00486 -0.02717 -0.00696 53 Ru -0.00496 -0.02317 -0.04617 54 Ru 0.00023 -0.00719 1.64190 55 Ru 0.00325 -0.03493 -2.34401 56 Ru 0.00027 -0.10538 0.12269 57 Ru -0.00688 0.01158 -0.19974 58 Ru -0.00657 0.03585 0.02480 59 Ru -0.01457 0.02659 -0.00881 60 Ru 0.00063 0.00804 1.65909 61 Ru 0.00200 -0.03303 -2.40034 62 Ru 0.00136 0.20691 0.33109 63 Ru -0.00977 -0.06984 -0.21391 64 Ru 0.01133 0.01300 0.01766 65 Ru -0.01997 0.00971 0.02088 66 Ru -0.01255 -0.02031 0.03998 67 O -0.03950 -0.00639 0.00046 68 O 0.03115 0.04407 0.03146 69 Ti 0.02490 -0.11704 0.03050 70 Ti 0.09066 -0.03434 -0.04125 71 Ti -0.02724 -0.03169 0.00720 72 O 0.10091 -0.02427 -0.01203 73 O -0.03756 0.05790 0.01899 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204123 0.006837 20.124618 ( 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 0.018908 0.037661 23.416310 ( 0.0000, 0.0000, 0.0000) 9 O 3.218926 0.045947 22.806752 ( 0.0000, 0.0000, 0.0000) 10 O 1.254837 1.536668 21.411816 ( 0.0000, 0.0000, 0.0000) 11 O 5.165314 1.538780 21.412521 ( 0.0000, 0.0000, 0.0000) 12 O 0.035658 0.067422 25.745709 ( 0.0000, 0.0000, 0.0000) 13 O 4.440027 1.646509 24.883904 ( 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 3.199613 3.082555 20.169666 ( 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 0.015154 2.999827 23.375725 ( 0.0000, 0.0000, 0.0000) 23 O 3.212620 3.091306 22.532532 ( 0.0000, 0.0000, 0.0000) 24 O 1.243994 4.671944 21.445285 ( 0.0000, 0.0000, 0.0000) 25 O 5.174107 4.672130 21.441924 ( 0.0000, 0.0000, 0.0000) 26 O 0.067549 3.175025 25.983678 ( 0.0000, 0.0000, 0.0000) 27 O 4.478919 4.823023 24.879792 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203100 6.234878 20.172956 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.014512 6.342502 23.437473 ( 0.0000, 0.0000, 0.0000) 37 O 3.233703 6.230551 22.638664 ( 0.0000, 0.0000, 0.0000) 38 O 1.261513 7.788301 21.437847 ( 0.0000, 0.0000, 0.0000) 39 O 5.163212 7.792777 21.430011 ( 0.0000, 0.0000, 0.0000) 40 O 0.042473 6.369362 26.090546 ( 0.0000, 0.0000, 0.0000) 41 O 4.450675 7.807855 24.798592 ( 0.0000, 0.0000, 0.0000) 42 O 2.025317 7.805622 24.796623 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013821 0.004820 21.450065 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210556 1.505907 21.482807 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.229165 0.090909 25.072799 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.021253 1.644412 24.735906 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.012399 3.095308 21.462500 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210265 4.627200 21.388340 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.012141 6.235709 21.475559 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.214090 7.866949 21.433182 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.042262 7.812138 24.748235 ( 0.0000, 0.0000, 0.0000) 67 O 3.234431 -0.012210 26.746380 ( 0.0000, 0.0000, 0.0000) 68 O 2.006408 1.618785 24.834587 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.262883 6.227825 24.467254 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.178953 3.282130 25.360255 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.034045 4.809014 25.155887 ( 0.0000, 0.0000, 0.0000) 72 O 3.131799 3.280274 26.990938 ( 0.0000, 0.0000, 0.0000) 73 O 1.983757 4.855039 24.807352 ( 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 16:57:26 -3.34 +inf -537.864375 3 1 iter: 2 16:58:21 -3.97 -3.27 -537.929550 3 1 iter: 3 16:59:15 -4.17 -2.63 -537.881276 3 1 iter: 4 17:00:10 -4.78 -3.01 -537.859381 3 1 iter: 5 17:01:04 -5.39 -3.91 -537.859073 2 1 iter: 6 17:01:59 -5.46 -3.99 -537.858511 2 1 iter: 7 17:02:54 -5.68 -4.07 -537.858596 2 1 iter: 8 17:03:48 -5.97 -4.09 -537.858975 2 1 iter: 9 17:04:43 -6.17 -4.12 -537.858821 2 1 iter: 10 17:05:37 -6.21 -4.19 -537.858169 3 1 iter: 11 17:06:31 -6.29 -3.85 -537.859049 2 1 iter: 12 17:07:26 -6.67 -4.38 -537.858872 2 1 iter: 13 17:08:20 -7.09 -4.64 -537.858849 2 1 iter: 14 17:09:15 -7.27 -4.71 -537.858904 2 1 iter: 15 17:10:09 -7.29 -4.63 -537.858925 2 1 iter: 16 17:11:04 -7.57 -4.67 -537.858693 2 1 Converged after 16 iterations. Dipole moment: (-74.875171, -63.698694, -0.516130) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +414.497308 Potential: -581.401438 External: +0.000000 XC: -395.260083 Entropy (-ST): -1.537958 Local: +25.074499 -------------------------- Free energy: -538.627672 Extrapolated: -537.858693 Dipole-layer corrected work functions: 5.686564, 7.252456 eV Fermi level: -6.46951 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57647 0.49635 0 335 -6.48302 0.35582 0 336 -6.44382 0.29076 0 337 -6.41535 0.24521 1 334 -6.57310 0.49204 1 335 -6.49508 0.37572 1 336 -6.46199 0.32081 1 337 -6.41324 0.24196 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00015 0.00538 -0.30809 1 O -0.00248 -0.03220 0.54362 2 O -0.45187 -0.00613 -0.65799 3 O 0.45150 -0.00587 -0.65852 4 O 0.00130 -0.01048 -0.01803 5 O 0.03203 -0.06417 0.44268 6 O 0.02503 0.03262 -0.09100 7 O -0.02414 0.02894 -0.08047 8 O -0.02936 -0.02364 -0.00459 9 O 0.00773 -0.02478 -0.02947 10 O -0.01345 0.02664 0.01398 11 O 0.01718 0.00453 0.00609 12 O -0.01245 0.01063 0.06192 13 O -0.04433 0.01659 -0.06799 14 O 0.00013 -0.02081 -0.35795 15 O -0.00040 0.00981 0.53549 16 O -0.44759 0.00625 -0.65455 17 O 0.44666 0.00613 -0.65516 18 O 0.02604 -0.00676 -0.00341 19 O 0.02714 0.02032 0.56407 20 O -0.05628 0.00949 -0.01128 21 O 0.05788 0.01244 -0.00246 22 O -0.01378 0.04870 -0.00336 23 O 0.01212 0.01287 -0.01954 24 O 0.00007 0.05327 -0.01833 25 O -0.01695 0.00178 -0.03213 26 O -0.06126 -0.04853 -0.00695 27 O -0.07585 0.09237 -0.10134 28 O 0.00128 0.01180 -0.36914 29 O -0.00091 -0.03347 0.43884 30 O -0.45570 0.00113 -0.66727 31 O 0.45481 0.00102 -0.66756 32 O 0.01820 0.02011 0.02326 33 O 0.03324 0.06614 0.69449 34 O 0.03019 -0.04333 -0.10283 35 O -0.02674 -0.04198 -0.08848 36 O 0.02121 -0.01542 -0.03169 37 O -0.03813 0.03044 0.03435 38 O -0.00161 0.01742 -0.02745 39 O 0.00071 -0.02033 -0.00574 40 O -0.00201 0.01023 -0.04419 41 O -0.03444 -0.00936 -0.00302 42 O -0.05835 -0.08078 -0.04486 43 O -0.00033 -0.01294 1.46881 44 O -0.00125 -0.00247 1.39648 45 O 0.00010 0.00116 1.40989 46 Ru 0.00038 -0.00336 1.63232 47 Ru 0.00238 0.09250 -2.43617 48 Ru 0.00570 0.04245 -0.15421 49 Ru -0.00471 0.05403 -0.25064 50 Ru -0.00336 0.00428 -0.00800 51 Ru -0.00697 0.01353 -0.00105 52 Ru -0.01110 -0.03877 -0.02259 53 Ru 0.00220 -0.01852 -0.02565 54 Ru 0.00024 -0.00684 1.64296 55 Ru 0.00280 -0.03453 -2.34610 56 Ru -0.00035 -0.10674 0.12343 57 Ru -0.00737 0.01033 -0.19995 58 Ru -0.01610 0.03681 0.00762 59 Ru -0.01463 0.02810 -0.01348 60 Ru 0.00061 0.00794 1.66002 61 Ru 0.00224 -0.03354 -2.40233 62 Ru 0.00100 0.20869 0.32690 63 Ru -0.00978 -0.07066 -0.21478 64 Ru 0.00749 0.00911 0.00634 65 Ru -0.01049 -0.00072 0.01171 66 Ru -0.00441 -0.01158 0.02431 67 O -0.01215 0.00259 0.00271 68 O 0.02352 0.05227 0.03794 69 Ti 0.00585 -0.09668 0.02253 70 Ti 0.09385 -0.05748 -0.05957 71 Ti 0.00782 -0.01795 -0.00047 72 O 0.08762 -0.01870 -0.00651 73 O -0.07999 0.06574 0.02315 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.205743 0.008592 20.124616 ( 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 0.019206 0.036674 23.414756 ( 0.0000, 0.0000, 0.0000) 9 O 3.218043 0.045548 22.805960 ( 0.0000, 0.0000, 0.0000) 10 O 1.253842 1.538390 21.415503 ( 0.0000, 0.0000, 0.0000) 11 O 5.165590 1.540337 21.414469 ( 0.0000, 0.0000, 0.0000) 12 O 0.033591 0.066946 25.746481 ( 0.0000, 0.0000, 0.0000) 13 O 4.436707 1.641695 24.872769 ( 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 3.200092 3.081706 20.169657 ( 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 0.015764 3.005229 23.376253 ( 0.0000, 0.0000, 0.0000) 23 O 3.215366 3.094113 22.532411 ( 0.0000, 0.0000, 0.0000) 24 O 1.244535 4.672985 21.443733 ( 0.0000, 0.0000, 0.0000) 25 O 5.174372 4.675658 21.441699 ( 0.0000, 0.0000, 0.0000) 26 O 0.059525 3.173428 25.982919 ( 0.0000, 0.0000, 0.0000) 27 O 4.478006 4.826072 24.871892 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202494 6.236251 20.172833 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.015196 6.344874 23.435704 ( 0.0000, 0.0000, 0.0000) 37 O 3.227763 6.231191 22.638277 ( 0.0000, 0.0000, 0.0000) 38 O 1.261483 7.790498 21.435372 ( 0.0000, 0.0000, 0.0000) 39 O 5.162942 7.792939 21.431153 ( 0.0000, 0.0000, 0.0000) 40 O 0.036863 6.369729 26.090533 ( 0.0000, 0.0000, 0.0000) 41 O 4.447801 7.806240 24.798331 ( 0.0000, 0.0000, 0.0000) 42 O 2.021937 7.804719 24.793125 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.013408 0.006116 21.450354 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209717 1.507560 21.485219 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.227876 0.088817 25.073196 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.020641 1.641898 24.731575 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.012317 3.098023 21.463956 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210233 4.628967 21.386878 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.013184 6.237555 21.475954 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.212919 7.868311 21.433594 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.039936 7.810105 24.750690 ( 0.0000, 0.0000, 0.0000) 67 O 3.229223 -0.014339 26.746671 ( 0.0000, 0.0000, 0.0000) 68 O 2.006859 1.620102 24.835659 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.261307 6.224344 24.467041 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.184184 3.280349 25.357155 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.031601 4.805772 25.156729 ( 0.0000, 0.0000, 0.0000) 72 O 3.142851 3.276735 26.987530 ( 0.0000, 0.0000, 0.0000) 73 O 1.984824 4.854122 24.811569 ( 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 17:13:10 -2.67 +inf -538.172215 3 1 iter: 2 17:14:04 -2.08 -2.38 -561.030532 4 1 iter: 3 17:14:59 -2.34 -1.47 -537.957173 4 1 iter: 4 17:15:54 -3.06 -2.62 -537.873734 3 1 iter: 5 17:16:48 -3.46 -3.12 -537.870190 3 1 iter: 6 17:17:43 -4.08 -3.46 -537.867809 3 1 iter: 7 17:18:37 -4.55 -3.56 -537.865751 2 1 iter: 8 17:19:31 -4.75 -3.59 -537.865259 3 1 iter: 9 17:20:26 -5.04 -3.77 -537.865026 2 1 iter: 10 17:21:20 -5.28 -3.87 -537.864487 2 1 iter: 11 17:22:15 -5.41 -3.93 -537.865621 2 1 iter: 12 17:23:09 -5.75 -3.87 -537.864493 2 1 iter: 13 17:24:04 -6.03 -4.16 -537.865065 2 1 iter: 14 17:24:59 -6.42 -4.18 -537.864594 2 1 iter: 15 17:25:53 -6.52 -4.33 -537.864790 2 1 iter: 16 17:26:48 -6.75 -4.47 -537.864730 2 1 iter: 17 17:27:42 -7.04 -4.59 -537.864656 2 1 iter: 18 17:28:37 -7.21 -4.52 -537.864817 2 1 iter: 19 17:29:31 -7.45 -4.60 -537.864721 2 1 Converged after 19 iterations. Dipole moment: (-74.143894, -63.510171, -0.514188) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +414.637142 Potential: -581.500577 External: +0.000000 XC: -395.290149 Entropy (-ST): -1.537326 Local: +25.057527 -------------------------- Free energy: -538.633384 Extrapolated: -537.864721 Dipole-layer corrected work functions: 5.686196, 7.246199 eV Fermi level: -6.46620 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57316 0.49636 0 335 -6.47987 0.35608 0 336 -6.44027 0.29037 0 337 -6.41212 0.24534 1 334 -6.56999 0.49230 1 335 -6.49181 0.37579 1 336 -6.45864 0.32074 1 337 -6.40982 0.24179 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00008 0.00586 -0.30861 1 O -0.00383 -0.03350 0.54348 2 O -0.45191 -0.00607 -0.65803 3 O 0.45148 -0.00578 -0.65871 4 O -0.00212 -0.00650 0.00103 5 O 0.02995 -0.05435 0.44446 6 O 0.02670 0.03412 -0.09491 7 O -0.02473 0.02973 -0.08182 8 O -0.03156 -0.01812 0.02398 9 O 0.00390 -0.01912 -0.01725 10 O -0.02609 0.02098 0.01112 11 O 0.01595 -0.00003 0.00672 12 O -0.01213 -0.00733 0.02403 13 O -0.01085 0.04753 -0.03699 14 O 0.00049 -0.02008 -0.35813 15 O -0.00034 0.00937 0.53451 16 O -0.44753 0.00604 -0.65466 17 O 0.44684 0.00584 -0.65528 18 O 0.02280 0.01126 0.00076 19 O 0.02639 0.02062 0.56471 20 O -0.05709 0.00977 -0.00983 21 O 0.05839 0.01259 -0.00125 22 O -0.03090 0.03871 -0.00259 23 O -0.00432 0.01239 -0.01110 24 O 0.00521 0.05074 -0.02007 25 O -0.02043 -0.00847 -0.03200 26 O -0.05451 -0.01326 0.00595 27 O -0.02810 0.04125 -0.08775 28 O 0.00105 0.01278 -0.36864 29 O -0.00088 -0.03391 0.43660 30 O -0.45577 0.00142 -0.66748 31 O 0.45485 0.00131 -0.66783 32 O 0.01707 0.02098 0.01444 33 O 0.03528 0.07162 0.69408 34 O 0.03069 -0.04292 -0.10351 35 O -0.02720 -0.04076 -0.08773 36 O 0.01933 -0.00739 -0.01269 37 O -0.00030 0.02170 0.01803 38 O -0.01025 0.01441 -0.02363 39 O -0.00438 -0.00945 -0.00996 40 O 0.00420 -0.01087 -0.03849 41 O -0.03546 -0.01197 0.00177 42 O -0.03469 -0.06089 -0.02458 43 O -0.00038 -0.01267 1.47102 44 O -0.00080 -0.00309 1.39824 45 O -0.00030 0.00079 1.41168 46 Ru 0.00040 -0.00295 1.63221 47 Ru 0.00224 0.09343 -2.43487 48 Ru 0.01180 0.05000 -0.14659 49 Ru -0.00678 0.05654 -0.24573 50 Ru -0.00823 -0.00653 -0.01347 51 Ru 0.01050 -0.00838 -0.03812 52 Ru -0.04544 -0.03417 -0.04100 53 Ru 0.01012 -0.00556 0.00792 54 Ru 0.00026 -0.00704 1.64296 55 Ru 0.00236 -0.03466 -2.34396 56 Ru -0.00036 -0.11179 0.12751 57 Ru -0.00717 0.00673 -0.19737 58 Ru -0.01723 0.02633 -0.01095 59 Ru -0.01223 0.02370 0.00593 60 Ru 0.00051 0.00778 1.65976 61 Ru 0.00290 -0.03348 -2.39983 62 Ru 0.00011 0.21258 0.32724 63 Ru -0.00962 -0.07262 -0.21378 64 Ru -0.01420 0.00689 -0.00773 65 Ru 0.00400 -0.00564 -0.00451 66 Ru -0.00746 0.01087 -0.01377 67 O 0.01067 0.00956 -0.00406 68 O -0.01676 0.02746 0.02493 69 Ti -0.03201 -0.02953 -0.00236 70 Ti 0.07740 -0.06159 -0.07105 71 Ti 0.02275 -0.03130 -0.01263 72 O 0.07191 -0.02246 0.00481 73 O -0.11324 0.03422 0.03445 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208312 0.011437 20.124933 ( 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 0.019180 0.034894 23.413044 ( 0.0000, 0.0000, 0.0000) 9 O 3.216580 0.044700 22.804583 ( 0.0000, 0.0000, 0.0000) 10 O 1.251598 1.541431 21.421700 ( 0.0000, 0.0000, 0.0000) 11 O 5.166261 1.542791 21.417796 ( 0.0000, 0.0000, 0.0000) 12 O 0.030055 0.065741 25.747486 ( 0.0000, 0.0000, 0.0000) 13 O 4.431535 1.635078 24.854409 ( 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 3.201172 3.080779 20.169703 ( 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 0.015985 3.014508 23.377058 ( 0.0000, 0.0000, 0.0000) 23 O 3.219524 3.098897 22.532223 ( 0.0000, 0.0000, 0.0000) 24 O 1.245589 4.675436 21.440836 ( 0.0000, 0.0000, 0.0000) 25 O 5.174442 4.681164 21.440834 ( 0.0000, 0.0000, 0.0000) 26 O 0.045621 3.171196 25.982005 ( 0.0000, 0.0000, 0.0000) 27 O 4.476814 4.830881 24.857776 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201747 6.238831 20.172716 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.016558 6.348848 23.432837 ( 0.0000, 0.0000, 0.0000) 37 O 3.218634 6.232430 22.637598 ( 0.0000, 0.0000, 0.0000) 38 O 1.261146 7.794282 21.431021 ( 0.0000, 0.0000, 0.0000) 39 O 5.162365 7.793214 21.432819 ( 0.0000, 0.0000, 0.0000) 40 O 0.027799 6.369923 26.090050 ( 0.0000, 0.0000, 0.0000) 41 O 4.442542 7.803378 24.798009 ( 0.0000, 0.0000, 0.0000) 42 O 2.016213 7.802687 24.787321 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012545 0.007960 21.450605 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208797 1.509734 21.488040 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.224533 0.084978 25.072933 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019907 1.637916 24.725120 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.011936 3.102699 21.465932 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.210001 4.632158 21.384980 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.014280 6.240652 21.476302 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.211269 7.870412 21.433978 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.035917 7.807329 24.753892 ( 0.0000, 0.0000, 0.0000) 67 O 3.221151 -0.017570 26.746919 ( 0.0000, 0.0000, 0.0000) 68 O 2.006664 1.622231 24.837564 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.257709 6.219175 24.466307 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.193716 3.276498 25.350902 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.028026 4.799634 25.157724 ( 0.0000, 0.0000, 0.0000) 72 O 3.161842 3.270498 26.982181 ( 0.0000, 0.0000, 0.0000) 73 O 1.984296 4.852645 24.819176 ( 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 17:31:35 -2.25 +inf -537.905394 3 1 iter: 2 17:32:30 -2.83 -2.84 -539.292609 3 1 iter: 3 17:33:24 -3.20 -2.00 -537.887582 3 1 iter: 4 17:34:19 -3.97 -3.09 -537.871676 3 1 iter: 5 17:35:13 -4.35 -3.33 -537.872225 3 1 iter: 6 17:36:08 -4.54 -3.40 -537.868892 3 1 iter: 7 17:37:02 -4.78 -3.54 -537.868507 2 1 iter: 8 17:37:57 -4.98 -3.47 -537.870728 3 1 iter: 9 17:38:51 -5.16 -3.47 -537.868660 3 1 iter: 10 17:39:46 -5.23 -3.73 -537.868483 3 1 iter: 11 17:40:40 -5.29 -3.80 -537.871855 3 1 iter: 12 17:41:35 -5.54 -3.55 -537.868625 3 1 iter: 13 17:42:29 -5.96 -4.05 -537.868907 2 1 iter: 14 17:43:24 -6.25 -4.17 -537.869221 2 1 iter: 15 17:44:19 -6.40 -4.04 -537.868987 2 1 iter: 16 17:45:13 -6.43 -4.22 -537.868760 2 1 iter: 17 17:46:07 -6.58 -4.32 -537.869197 2 1 iter: 18 17:47:02 -6.76 -4.18 -537.868652 2 1 iter: 19 17:47:56 -6.87 -4.31 -537.868841 2 1 iter: 20 17:48:51 -6.86 -4.49 -537.868824 2 1 iter: 21 17:49:46 -6.91 -4.47 -537.868832 2 1 iter: 22 17:50:40 -7.05 -4.66 -537.868686 2 1 iter: 23 17:51:35 -7.28 -4.55 -537.868926 2 1 iter: 24 17:52:29 -7.53 -4.64 -537.868730 2 1 Converged after 24 iterations. Dipole moment: (-72.754913, -63.130338, -0.511725) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +414.706022 Potential: -581.539478 External: +0.000000 XC: -395.302315 Entropy (-ST): -1.537424 Local: +25.035753 -------------------------- Free energy: -538.637442 Extrapolated: -537.868730 Dipole-layer corrected work functions: 5.686425, 7.238954 eV Fermi level: -6.46269 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56915 0.49571 0 335 -6.47634 0.35606 0 336 -6.43728 0.29121 0 337 -6.40845 0.24509 1 334 -6.56686 0.49278 1 335 -6.48805 0.37537 1 336 -6.45475 0.32011 1 337 -6.40625 0.24168 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00044 0.00665 -0.30994 1 O -0.00575 -0.03551 0.54421 2 O -0.45193 -0.00610 -0.65800 3 O 0.45142 -0.00577 -0.65893 4 O -0.01354 -0.00079 0.01690 5 O 0.02680 -0.04031 0.44847 6 O 0.02905 0.03632 -0.10122 7 O -0.02526 0.03048 -0.08415 8 O -0.03096 -0.03026 0.06353 9 O 0.00355 -0.00729 0.00999 10 O -0.01495 0.00211 -0.03466 11 O 0.01213 -0.00833 0.00099 12 O -0.00368 -0.02265 -0.03099 13 O 0.09128 0.01985 0.02374 14 O 0.00103 -0.01893 -0.35910 15 O -0.00059 0.00901 0.53418 16 O -0.44731 0.00611 -0.65470 17 O 0.44696 0.00581 -0.65538 18 O 0.01507 0.04216 0.00612 19 O 0.02481 0.02096 0.57119 20 O -0.05863 0.01084 -0.00821 21 O 0.05961 0.01330 -0.00029 22 O -0.04404 -0.04868 0.01332 23 O -0.03531 -0.00507 0.00814 24 O 0.00530 0.04080 -0.01680 25 O -0.02122 -0.04949 -0.02897 26 O -0.03918 -0.00215 0.00918 27 O 0.02018 -0.06267 -0.00901 28 O 0.00088 0.01438 -0.36862 29 O -0.00089 -0.03439 0.43474 30 O -0.45569 0.00156 -0.66759 31 O 0.45473 0.00142 -0.66807 32 O 0.01731 0.01990 0.00035 33 O 0.03640 0.08031 0.69217 34 O 0.03101 -0.04206 -0.10502 35 O -0.02743 -0.03794 -0.08724 36 O 0.01682 -0.02272 0.02079 37 O 0.05312 0.01987 -0.01192 38 O -0.01649 0.00506 -0.01275 39 O -0.01911 0.01039 -0.02468 40 O 0.04443 -0.05593 -0.03491 41 O -0.02134 -0.01125 0.00111 42 O 0.01524 -0.02912 0.02325 43 O -0.00048 -0.01297 1.47000 44 O -0.00005 -0.00362 1.39670 45 O -0.00097 0.00042 1.41014 46 Ru 0.00040 -0.00286 1.63286 47 Ru 0.00205 0.09453 -2.43656 48 Ru 0.01964 0.06022 -0.13831 49 Ru -0.00992 0.05976 -0.24235 50 Ru -0.01594 -0.01414 -0.02066 51 Ru 0.02448 -0.00551 -0.07696 52 Ru -0.07716 -0.02172 -0.05275 53 Ru 0.00049 0.01946 0.04263 54 Ru 0.00026 -0.00698 1.64372 55 Ru 0.00183 -0.03425 -2.34474 56 Ru 0.00099 -0.11792 0.13134 57 Ru -0.00701 0.00082 -0.19807 58 Ru -0.02211 0.01678 -0.02959 59 Ru -0.00542 0.01458 0.01316 60 Ru 0.00031 0.00770 1.66012 61 Ru 0.00387 -0.03379 -2.40043 62 Ru -0.00026 0.21900 0.32301 63 Ru -0.00890 -0.07760 -0.21672 64 Ru -0.02885 0.00630 -0.02675 65 Ru 0.01565 -0.01620 -0.02703 66 Ru -0.02238 0.00444 -0.04940 67 O 0.02808 0.02379 -0.02577 68 O -0.07007 -0.01380 0.00252 69 Ti -0.10387 0.05562 -0.03275 70 Ti 0.04188 -0.05615 -0.03765 71 Ti 0.04946 -0.01990 -0.03793 72 O 0.03905 -0.02110 -0.04471 73 O -0.14759 -0.00655 0.02014 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207877 0.011017 20.124920 ( 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 0.018516 0.034514 23.413972 ( 0.0000, 0.0000, 0.0000) 9 O 3.216842 0.044470 22.804547 ( 0.0000, 0.0000, 0.0000) 10 O 1.251523 1.541370 21.420763 ( 0.0000, 0.0000, 0.0000) 11 O 5.166497 1.542427 21.417530 ( 0.0000, 0.0000, 0.0000) 12 O 0.030324 0.065671 25.747598 ( 0.0000, 0.0000, 0.0000) 13 O 4.432653 1.636253 24.855969 ( 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 3.201495 3.081333 20.169712 ( 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 0.015240 3.013348 23.377056 ( 0.0000, 0.0000, 0.0000) 23 O 3.218736 3.098436 22.532223 ( 0.0000, 0.0000, 0.0000) 24 O 1.245542 4.676209 21.440739 ( 0.0000, 0.0000, 0.0000) 25 O 5.174010 4.679993 21.440238 ( 0.0000, 0.0000, 0.0000) 26 O 0.046013 3.170959 25.982176 ( 0.0000, 0.0000, 0.0000) 27 O 4.476404 4.830485 24.858169 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202227 6.238984 20.172974 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.016786 6.348066 23.432976 ( 0.0000, 0.0000, 0.0000) 37 O 3.219904 6.232846 22.637786 ( 0.0000, 0.0000, 0.0000) 38 O 1.260978 7.794115 21.431078 ( 0.0000, 0.0000, 0.0000) 39 O 5.162220 7.793077 21.432292 ( 0.0000, 0.0000, 0.0000) 40 O 0.029283 6.369460 26.089289 ( 0.0000, 0.0000, 0.0000) 41 O 4.442539 7.803477 24.798025 ( 0.0000, 0.0000, 0.0000) 42 O 2.016412 7.801832 24.787765 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.012440 0.007623 21.450353 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209142 1.509478 21.486859 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.223868 0.084783 25.072142 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019987 1.638411 24.726059 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.011604 3.102751 21.465515 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209766 4.632277 21.385353 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.013813 6.240489 21.476060 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.211500 7.870034 21.433778 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.035965 7.807631 24.753187 ( 0.0000, 0.0000, 0.0000) 67 O 3.222157 -0.016896 26.746478 ( 0.0000, 0.0000, 0.0000) 68 O 2.006020 1.622287 24.837724 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.257005 6.219347 24.466283 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.194170 3.275781 25.350802 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.028858 4.799683 25.157163 ( 0.0000, 0.0000, 0.0000) 72 O 3.161153 3.270699 26.982003 ( 0.0000, 0.0000, 0.0000) 73 O 1.981728 4.853384 24.818786 ( 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 17:54:34 -3.81 +inf -537.995166 3 1 iter: 2 17:55:29 -2.54 -2.59 -547.411396 3 1 iter: 3 17:56:23 -2.76 -1.61 -537.907664 3 1 iter: 4 17:57:18 -3.44 -2.81 -537.874069 3 1 iter: 5 17:58:12 -3.89 -3.47 -537.874327 3 1 iter: 6 17:59:07 -4.50 -3.69 -537.872885 3 1 iter: 7 18:00:01 -4.98 -3.84 -537.871527 2 1 iter: 8 18:00:55 -5.30 -4.04 -537.870191 2 1 iter: 9 18:01:50 -5.50 -4.13 -537.870665 2 1 iter: 10 18:02:44 -5.97 -4.13 -537.870100 2 1 iter: 11 18:03:38 -6.18 -4.33 -537.870258 2 1 iter: 12 18:04:33 -6.49 -4.40 -537.870107 2 1 iter: 13 18:05:28 -6.61 -4.52 -537.870165 2 1 iter: 14 18:06:22 -6.77 -4.65 -537.869838 2 1 iter: 15 18:07:17 -7.10 -4.49 -537.870007 2 1 iter: 16 18:08:11 -7.43 -4.88 -537.869926 2 1 Converged after 16 iterations. Dipole moment: (-72.792531, -63.081141, -0.512258) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +414.709517 Potential: -581.547323 External: +0.000000 XC: -395.299089 Entropy (-ST): -1.537907 Local: +25.035922 -------------------------- Free energy: -538.638880 Extrapolated: -537.869926 Dipole-layer corrected work functions: 5.686172, 7.240319 eV Fermi level: -6.46325 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.56984 0.49588 0 335 -6.47696 0.35615 0 336 -6.43765 0.29091 0 337 -6.40892 0.24496 1 334 -6.56764 0.49308 1 335 -6.48870 0.37553 1 336 -6.45540 0.32026 1 337 -6.40688 0.24181 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=336, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00037 0.00686 -0.30932 1 O -0.00531 -0.03530 0.54312 2 O -0.45301 -0.00622 -0.65749 3 O 0.45255 -0.00593 -0.65839 4 O -0.00849 -0.00129 0.01074 5 O 0.02617 -0.04069 0.44588 6 O 0.02828 0.03563 -0.09956 7 O -0.02487 0.03038 -0.08249 8 O -0.02282 -0.01252 0.04568 9 O -0.00434 -0.00773 0.00372 10 O -0.01587 0.00406 -0.02108 11 O 0.01105 -0.00670 0.00172 12 O -0.00635 -0.02039 -0.02488 13 O 0.04890 0.00442 0.00450 14 O 0.00097 -0.01903 -0.35832 15 O -0.00085 0.00932 0.53375 16 O -0.44842 0.00640 -0.65419 17 O 0.44802 0.00617 -0.65493 18 O 0.00951 0.03314 0.00564 19 O 0.02542 0.02295 0.56705 20 O -0.05825 0.01150 -0.00829 21 O 0.05969 0.01353 0.00087 22 O -0.03142 -0.02142 0.00553 23 O -0.03307 -0.00445 0.00121 24 O 0.00257 0.02742 -0.01800 25 O -0.01631 -0.02844 -0.02408 26 O -0.04998 -0.00026 0.01657 27 O 0.00308 -0.04271 -0.02884 28 O 0.00084 0.01479 -0.36827 29 O -0.00117 -0.03405 0.43467 30 O -0.45670 0.00135 -0.66701 31 O 0.45575 0.00124 -0.66751 32 O 0.01362 0.01653 -0.00240 33 O 0.03413 0.08114 0.68934 34 O 0.03104 -0.04190 -0.10466 35 O -0.02727 -0.03832 -0.08717 36 O 0.00849 -0.00583 0.00336 37 O 0.03659 0.01312 -0.01491 38 O -0.01629 0.00740 -0.01749 39 O -0.01624 0.01048 -0.02015 40 O 0.02244 -0.03693 -0.03238 41 O -0.02641 -0.01609 0.00080 42 O 0.00023 -0.01242 0.01883 43 O -0.00050 -0.01363 1.47187 44 O -0.00021 -0.00324 1.39877 45 O -0.00088 0.00076 1.41194 46 Ru 0.00035 -0.00331 1.63433 47 Ru 0.00210 0.09374 -2.43605 48 Ru 0.01851 0.05766 -0.14099 49 Ru -0.00908 0.05935 -0.24230 50 Ru -0.00900 -0.00928 -0.00871 51 Ru 0.01610 0.00126 -0.05480 52 Ru -0.04672 -0.00827 -0.04250 53 Ru 0.00047 0.00517 0.03501 54 Ru 0.00026 -0.00682 1.64525 55 Ru 0.00212 -0.03382 -2.34488 56 Ru 0.00163 -0.11602 0.13080 57 Ru -0.00697 0.00191 -0.19849 58 Ru -0.00717 0.00387 -0.02198 59 Ru -0.00563 0.00443 0.01000 60 Ru 0.00030 0.00802 1.66163 61 Ru 0.00384 -0.03385 -2.40105 62 Ru 0.00079 0.21828 0.32445 63 Ru -0.00888 -0.07751 -0.21680 64 Ru -0.02601 0.00150 -0.02157 65 Ru 0.00856 -0.01001 -0.02093 66 Ru -0.02397 -0.00449 -0.03405 67 O 0.02177 0.02190 -0.03896 68 O -0.06356 -0.01164 0.00440 69 Ti -0.09215 0.03549 -0.02039 70 Ti 0.02928 -0.03993 -0.03881 71 Ti 0.02427 -0.01718 -0.02717 72 O 0.05947 -0.02748 -0.04330 73 O -0.09509 -0.01774 0.02564 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207895 0.011638 20.125487 ( 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 0.015381 0.031328 23.417741 ( 0.0000, 0.0000, 0.0000) 9 O 3.216500 0.042817 22.803661 ( 0.0000, 0.0000, 0.0000) 10 O 1.249168 1.543435 21.421019 ( 0.0000, 0.0000, 0.0000) 11 O 5.168199 1.542687 21.419112 ( 0.0000, 0.0000, 0.0000) 12 O 0.028491 0.063752 25.747590 ( 0.0000, 0.0000, 0.0000) 13 O 4.434939 1.635197 24.848174 ( 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 3.203724 3.083923 20.169989 ( 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 0.011644 3.014793 23.377929 ( 0.0000, 0.0000, 0.0000) 23 O 3.217711 3.100077 22.532245 ( 0.0000, 0.0000, 0.0000) 24 O 1.246218 4.681671 21.437599 ( 0.0000, 0.0000, 0.0000) 25 O 5.171988 4.678732 21.436655 ( 0.0000, 0.0000, 0.0000) 26 O 0.035247 3.168303 25.982718 ( 0.0000, 0.0000, 0.0000) 27 O 4.474153 4.830677 24.848438 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203849 6.242019 20.173641 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.018878 6.348007 23.431497 ( 0.0000, 0.0000, 0.0000) 37 O 3.219063 6.235739 22.637176 ( 0.0000, 0.0000, 0.0000) 38 O 1.259559 7.796580 21.427461 ( 0.0000, 0.0000, 0.0000) 39 O 5.160622 7.793266 21.430879 ( 0.0000, 0.0000, 0.0000) 40 O 0.028769 6.366520 26.085098 ( 0.0000, 0.0000, 0.0000) 41 O 4.437767 7.801140 24.797837 ( 0.0000, 0.0000, 0.0000) 42 O 2.013032 7.797089 24.785937 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.011099 0.007492 21.449395 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210253 1.510411 21.482814 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.217397 0.081129 25.067604 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.019599 1.637525 24.725871 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.009907 3.106510 21.464762 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.208585 4.635159 21.385619 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.012034 6.242273 21.474687 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.211351 7.869874 21.432563 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.032130 7.806199 24.751845 ( 0.0000, 0.0000, 0.0000) 67 O 3.220377 -0.016078 26.743559 ( 0.0000, 0.0000, 0.0000) 68 O 2.001095 1.623379 24.839748 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.248258 6.217454 24.464908 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.203764 3.269106 25.344581 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.029953 4.794767 25.154803 ( 0.0000, 0.0000, 0.0000) 72 O 3.174945 3.265724 26.975541 ( 0.0000, 0.0000, 0.0000) 73 O 1.968903 4.854125 24.823838 ( 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 18:10:15 -2.37 +inf -538.178184 4 1 iter: 2 18:11:10 -2.02 -2.38 -561.717064 4 1 iter: 3 18:12:04 -2.30 -1.48 -537.996992 3 1 iter: 4 18:12:59 -2.88 -2.55 -537.880807 3 1 iter: 5 18:13:54 -3.43 -3.10 -537.877114 3 1 iter: 6 18:14:48 -3.89 -3.37 -537.877330 3 1 iter: 7 18:15:42 -4.53 -3.46 -537.874860 3 1 iter: 8 18:16:37 -4.62 -3.54 -537.873997 3 1 iter: 9 18:17:31 -4.77 -3.70 -537.873607 2 1 iter: 10 18:18:25 -5.07 -3.81 -537.873198 2 1 iter: 11 18:19:20 -5.26 -3.89 -537.874736 2 1 iter: 12 18:20:14 -5.56 -3.67 -537.873285 2 1 iter: 13 18:21:08 -5.86 -4.09 -537.873554 2 1 iter: 14 18:22:03 -6.22 -4.23 -537.872974 2 1 iter: 15 18:22:57 -6.48 -4.00 -537.873494 2 1 iter: 16 18:23:52 -6.65 -4.32 -537.873328 2 1 iter: 17 18:24:46 -6.63 -4.38 -537.873370 2 1 iter: 18 18:25:41 -6.81 -4.44 -537.873318 2 1 iter: 19 18:26:35 -7.06 -4.49 -537.873402 2 1 iter: 20 18:27:30 -7.27 -4.70 -537.873169 2 1 iter: 21 18:28:24 -7.28 -4.41 -537.873501 2 1 iter: 22 18:29:19 -7.51 -4.65 -537.873395 2 1 Converged after 22 iterations. Dipole moment: (-71.635101, -62.573594, -0.513001) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +414.839299 Potential: -581.643143 External: +0.000000 XC: -395.325207 Entropy (-ST): -1.539694 Local: +25.025503 -------------------------- Free energy: -538.643242 Extrapolated: -537.873395 Dipole-layer corrected work functions: 5.685857, 7.242259 eV Fermi level: -6.46406 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57141 0.49685 0 335 -6.47836 0.35714 0 336 -6.43753 0.28938 0 337 -6.40906 0.24392 1 334 -6.56987 0.49489 1 335 -6.49027 0.37677 1 336 -6.45695 0.32149 1 337 -6.40791 0.24213 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00053 0.00946 -0.30959 1 O -0.00493 -0.03326 0.54039 2 O -0.45155 -0.00615 -0.65769 3 O 0.45122 -0.00594 -0.65866 4 O -0.00346 0.00417 -0.01839 5 O 0.02258 -0.03527 0.43931 6 O 0.02621 0.03544 -0.09655 7 O -0.02231 0.03016 -0.07888 8 O 0.02095 0.01646 -0.03971 9 O -0.02572 0.01446 -0.00809 10 O 0.00688 -0.00609 -0.02879 11 O -0.00610 0.00684 -0.01121 12 O -0.00993 -0.01579 -0.01616 13 O -0.04810 -0.06488 0.03757 14 O 0.00100 -0.01936 -0.35880 15 O -0.00229 0.00925 0.53352 16 O -0.44698 0.00628 -0.65446 17 O 0.44651 0.00622 -0.65547 18 O -0.01534 0.01767 -0.00105 19 O 0.02336 0.02995 0.56251 20 O -0.05734 0.01403 -0.00789 21 O 0.06029 0.01545 0.00460 22 O 0.01545 -0.01493 -0.00194 23 O -0.03265 -0.01589 -0.02054 24 O -0.02040 -0.04274 -0.00614 25 O 0.00234 0.02328 0.01729 26 O -0.01483 -0.01086 0.01700 27 O -0.04107 -0.02200 -0.03126 28 O 0.00109 0.01689 -0.36809 29 O -0.00239 -0.03415 0.43513 30 O -0.45528 0.00137 -0.66711 31 O 0.45438 0.00125 -0.66787 32 O -0.00540 -0.00272 -0.02816 33 O 0.02556 0.08934 0.67748 34 O 0.03068 -0.03964 -0.10401 35 O -0.02658 -0.03624 -0.08553 36 O -0.02328 0.00915 -0.03193 37 O 0.01629 -0.01402 -0.02113 38 O -0.00408 -0.00622 -0.00678 39 O -0.02092 0.02623 -0.01492 40 O -0.00670 0.01227 -0.00224 41 O -0.02704 -0.04536 -0.01070 42 O -0.02726 0.04353 0.02999 43 O -0.00069 -0.01370 1.47204 44 O -0.00025 -0.00384 1.39977 45 O -0.00104 0.00053 1.41277 46 Ru 0.00020 -0.00256 1.63276 47 Ru 0.00222 0.09226 -2.43254 48 Ru 0.01590 0.05457 -0.14460 49 Ru -0.00873 0.05859 -0.24084 50 Ru 0.00553 0.00952 0.01777 51 Ru -0.00952 0.03371 0.02031 52 Ru 0.06310 0.03752 -0.01416 53 Ru -0.03859 -0.01331 0.02596 54 Ru 0.00020 -0.00732 1.64366 55 Ru 0.00291 -0.03415 -2.34120 56 Ru 0.00723 -0.11082 0.13009 57 Ru -0.00750 -0.00102 -0.20000 58 Ru 0.01925 -0.04977 -0.00496 59 Ru 0.00754 -0.03420 -0.00731 60 Ru 0.00012 0.00800 1.65926 61 Ru 0.00425 -0.03309 -2.39733 62 Ru 0.00528 0.22123 0.32271 63 Ru -0.00770 -0.08042 -0.21710 64 Ru -0.00096 -0.01058 -0.01952 65 Ru -0.01238 0.01462 -0.01212 66 Ru -0.04828 -0.04367 0.00840 67 O 0.01095 0.02592 -0.09901 68 O -0.02015 -0.02950 -0.00579 69 Ti -0.11011 0.00040 0.01021 70 Ti -0.04248 0.03839 -0.03235 71 Ti -0.07422 0.00737 -0.01055 72 O 0.05797 -0.03548 -0.02044 73 O 0.11182 -0.09291 0.00709 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208149 0.012281 20.125606 ( 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 0.015640 0.031082 23.417553 ( 0.0000, 0.0000, 0.0000) 9 O 3.215903 0.043018 22.803713 ( 0.0000, 0.0000, 0.0000) 10 O 1.248904 1.543653 21.421184 ( 0.0000, 0.0000, 0.0000) 11 O 5.168192 1.543125 21.419478 ( 0.0000, 0.0000, 0.0000) 12 O 0.027804 0.063066 25.746691 ( 0.0000, 0.0000, 0.0000) 13 O 4.434862 1.633121 24.846415 ( 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 3.203619 3.084451 20.170087 ( 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 0.011644 3.015195 23.378264 ( 0.0000, 0.0000, 0.0000) 23 O 3.217602 3.100522 22.532156 ( 0.0000, 0.0000, 0.0000) 24 O 1.246170 4.681432 21.437063 ( 0.0000, 0.0000, 0.0000) 25 O 5.171998 4.679449 21.436783 ( 0.0000, 0.0000, 0.0000) 26 O 0.032912 3.168076 25.982884 ( 0.0000, 0.0000, 0.0000) 27 O 4.474264 4.829805 24.846539 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203635 6.242437 20.173037 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.018829 6.348634 23.431183 ( 0.0000, 0.0000, 0.0000) 37 O 3.218527 6.235698 22.636409 ( 0.0000, 0.0000, 0.0000) 38 O 1.259321 7.797026 21.426770 ( 0.0000, 0.0000, 0.0000) 39 O 5.160041 7.793968 21.430785 ( 0.0000, 0.0000, 0.0000) 40 O 0.027615 6.365966 26.085032 ( 0.0000, 0.0000, 0.0000) 41 O 4.436637 7.800045 24.797668 ( 0.0000, 0.0000, 0.0000) 42 O 2.012398 7.797683 24.785987 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.010869 0.007785 21.449448 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210242 1.511187 21.482820 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.217010 0.081102 25.067017 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.018932 1.637077 24.725712 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.009941 3.106539 21.464654 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.208780 4.635151 21.385303 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.011974 6.242656 21.474161 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.211158 7.870222 21.432075 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.030687 7.805152 24.751850 ( 0.0000, 0.0000, 0.0000) 67 O 3.219508 -0.016119 26.742241 ( 0.0000, 0.0000, 0.0000) 68 O 1.999996 1.622767 24.839701 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.245101 6.217960 24.464359 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.204383 3.268855 25.342949 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.028974 4.793989 25.154429 ( 0.0000, 0.0000, 0.0000) 72 O 3.178468 3.264185 26.974230 ( 0.0000, 0.0000, 0.0000) 73 O 1.969639 4.852058 24.825198 ( 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 18:31:23 -3.67 +inf -537.876603 3 1 iter: 2 18:32:18 -4.25 -3.46 -537.945819 3 1 iter: 3 18:33:12 -4.46 -2.72 -537.875290 3 1 iter: 4 18:34:07 -5.13 -3.41 -537.877011 3 1 iter: 5 18:35:01 -5.71 -3.74 -537.875381 3 1 iter: 6 18:36:00 -5.95 -4.15 -537.875322 2 1 iter: 7 18:36:54 -6.05 -4.19 -537.875005 2 1 iter: 8 18:37:49 -6.23 -4.23 -537.875251 2 1 iter: 9 18:38:43 -6.42 -4.30 -537.874951 2 1 iter: 10 18:39:37 -6.67 -4.24 -537.875157 2 1 iter: 11 18:40:31 -6.76 -4.66 -537.875103 2 1 iter: 12 18:41:26 -7.03 -4.63 -537.875419 2 1 iter: 13 18:42:20 -7.47 -4.50 -537.875166 2 1 Converged after 13 iterations. Dipole moment: (-71.323118, -62.594509, -0.512847) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +415.015194 Potential: -581.785606 External: +0.000000 XC: -395.355053 Entropy (-ST): -1.539587 Local: +25.020092 -------------------------- Free energy: -538.644960 Extrapolated: -537.875166 Dipole-layer corrected work functions: 5.686104, 7.242039 eV Fermi level: -6.46407 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57132 0.49671 0 335 -6.47848 0.35730 0 336 -6.43775 0.28971 0 337 -6.40894 0.24371 1 334 -6.56983 0.49481 1 335 -6.49027 0.37675 1 336 -6.45691 0.32140 1 337 -6.40790 0.24210 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00042 0.00908 -0.30956 1 O -0.00505 -0.03399 0.54070 2 O -0.45187 -0.00617 -0.65754 3 O 0.45149 -0.00596 -0.65851 4 O -0.00510 0.00756 -0.01887 5 O 0.02105 -0.03229 0.43973 6 O 0.02648 0.03589 -0.09634 7 O -0.02231 0.03063 -0.07794 8 O 0.01141 0.01056 -0.03627 9 O -0.02354 0.00834 -0.01178 10 O 0.01048 -0.00451 -0.02882 11 O -0.00882 0.00309 -0.01019 12 O -0.01898 -0.01901 -0.00015 13 O -0.05399 -0.03543 0.03577 14 O 0.00099 -0.01848 -0.35883 15 O -0.00212 0.00977 0.53379 16 O -0.44717 0.00662 -0.65434 17 O 0.44674 0.00658 -0.65529 18 O -0.01170 0.00772 -0.00639 19 O 0.02298 0.03026 0.56236 20 O -0.05738 0.01441 -0.00855 21 O 0.06024 0.01551 0.00363 22 O 0.01523 -0.01028 -0.00326 23 O -0.03726 -0.01274 -0.01158 24 O -0.01823 -0.03168 -0.00667 25 O 0.00479 0.00837 0.01204 26 O -0.00999 -0.01543 0.01747 27 O -0.05527 0.00577 -0.05069 28 O 0.00102 0.01693 -0.36817 29 O -0.00218 -0.03417 0.43487 30 O -0.45546 0.00102 -0.66691 31 O 0.45456 0.00088 -0.66771 32 O -0.00278 -0.00280 -0.01659 33 O 0.02408 0.09081 0.67549 34 O 0.03085 -0.03896 -0.10522 35 O -0.02646 -0.03511 -0.08682 36 O -0.02032 0.00279 -0.03717 37 O 0.01301 -0.00905 -0.01074 38 O -0.00429 -0.00393 -0.00814 39 O -0.01536 0.01776 -0.01765 40 O -0.00594 0.00725 -0.00927 41 O -0.02473 -0.04831 -0.00966 42 O -0.03745 0.02530 0.02725 43 O -0.00066 -0.01409 1.47012 44 O -0.00026 -0.00348 1.39798 45 O -0.00103 0.00029 1.41093 46 Ru 0.00024 -0.00313 1.63274 47 Ru 0.00227 0.09220 -2.43322 48 Ru 0.01629 0.05620 -0.14467 49 Ru -0.00901 0.05818 -0.24151 50 Ru 0.00727 0.00564 0.01547 51 Ru -0.01388 0.01898 0.01594 52 Ru 0.05639 0.02579 -0.04691 53 Ru -0.02449 -0.01967 0.01812 54 Ru 0.00020 -0.00674 1.64374 55 Ru 0.00281 -0.03342 -2.34229 56 Ru 0.00669 -0.11012 0.12845 57 Ru -0.00737 -0.00120 -0.20184 58 Ru 0.01540 -0.04040 0.00054 59 Ru 0.00102 -0.01738 -0.00829 60 Ru 0.00012 0.00801 1.65947 61 Ru 0.00418 -0.03375 -2.39839 62 Ru 0.00510 0.22151 0.31555 63 Ru -0.00766 -0.07998 -0.21970 64 Ru 0.00046 -0.01131 -0.01396 65 Ru -0.01610 0.00970 -0.00578 66 Ru -0.03924 -0.02730 0.00782 67 O 0.01105 0.02490 -0.06436 68 O -0.01360 -0.01403 -0.00431 69 Ti -0.10946 -0.02568 0.01345 70 Ti -0.04112 0.03129 -0.01171 71 Ti -0.07080 0.00748 -0.00761 72 O 0.06183 -0.03048 -0.02485 73 O 0.07316 -0.08300 0.01015 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.210032 0.017587 20.126287 ( 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 0.015584 0.027286 23.417336 ( 0.0000, 0.0000, 0.0000) 9 O 3.211217 0.043343 22.802995 ( 0.0000, 0.0000, 0.0000) 10 O 1.245983 1.546610 21.422613 ( 0.0000, 0.0000, 0.0000) 11 O 5.168867 1.546509 21.423051 ( 0.0000, 0.0000, 0.0000) 12 O 0.021072 0.056855 25.741550 ( 0.0000, 0.0000, 0.0000) 13 O 4.433629 1.618049 24.828632 ( 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 3.204208 3.089028 20.170545 ( 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 0.010039 3.019725 23.381033 ( 0.0000, 0.0000, 0.0000) 23 O 3.216114 3.104917 22.531625 ( 0.0000, 0.0000, 0.0000) 24 O 1.246041 4.682923 21.431279 ( 0.0000, 0.0000, 0.0000) 25 O 5.171152 4.683950 21.435680 ( 0.0000, 0.0000, 0.0000) 26 O 0.009709 3.164171 25.984330 ( 0.0000, 0.0000, 0.0000) 27 O 4.471965 4.825925 24.825050 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203013 6.247172 20.169443 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.019559 6.352989 23.426987 ( 0.0000, 0.0000, 0.0000) 37 O 3.213296 6.237215 22.631139 ( 0.0000, 0.0000, 0.0000) 38 O 1.256908 7.801828 21.419456 ( 0.0000, 0.0000, 0.0000) 39 O 5.155097 7.798818 21.429188 ( 0.0000, 0.0000, 0.0000) 40 O 0.018403 6.360727 26.081895 ( 0.0000, 0.0000, 0.0000) 41 O 4.425423 7.790017 24.796189 ( 0.0000, 0.0000, 0.0000) 42 O 2.004428 7.798472 24.784872 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.008658 0.009944 21.449499 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.210188 1.517067 21.481348 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211350 0.078376 25.058645 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.014028 1.632499 24.723605 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.009244 3.109059 21.464056 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209217 4.637428 21.382833 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.010936 6.246431 21.469895 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.209077 7.872823 21.428364 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.017915 7.797025 24.751836 ( 0.0000, 0.0000, 0.0000) 67 O 3.211744 -0.015970 26.731841 ( 0.0000, 0.0000, 0.0000) 68 O 1.990202 1.619897 24.840734 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.216731 6.218016 24.460276 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.214422 3.263414 25.328462 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.021166 4.785389 25.150740 ( 0.0000, 0.0000, 0.0000) 72 O 3.213281 3.249996 26.960565 ( 0.0000, 0.0000, 0.0000) 73 O 1.967636 4.837284 24.838221 ( 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 18:44:24 -1.77 +inf -538.535640 4 1 iter: 2 18:45:19 -1.61 -2.21 -584.474734 37 1 iter: 3 18:46:13 -1.90 -1.36 -538.049850 35 1 iter: 4 18:47:08 -2.49 -2.54 -537.904788 4 1 iter: 5 18:48:02 -3.24 -2.94 -537.896252 3 1 iter: 6 18:48:57 -3.58 -3.07 -537.894034 3 1 iter: 7 18:49:51 -4.10 -3.13 -537.884855 3 1 iter: 8 18:50:45 -4.28 -3.23 -537.882126 3 1 iter: 9 18:51:40 -4.40 -3.28 -537.882966 3 1 iter: 10 18:52:34 -4.58 -3.40 -537.881160 2 1 iter: 11 18:53:29 -4.70 -3.51 -537.881386 3 1 iter: 12 18:54:23 -4.79 -3.59 -537.885633 3 1 iter: 13 18:55:18 -5.04 -3.38 -537.880907 3 1 iter: 14 18:56:12 -5.31 -3.50 -537.881229 3 1 iter: 15 18:57:07 -5.75 -3.85 -537.881271 3 1 iter: 16 18:58:01 -6.07 -4.10 -537.881437 2 1 iter: 17 18:58:55 -6.25 -4.06 -537.881018 2 1 iter: 18 18:59:50 -6.20 -4.13 -537.881537 2 1 iter: 19 19:00:44 -6.42 -4.15 -537.881032 2 1 iter: 20 19:01:38 -6.57 -4.17 -537.881070 2 1 iter: 21 19:02:33 -6.62 -4.29 -537.881180 2 1 iter: 22 19:03:27 -6.64 -4.46 -537.881302 2 1 iter: 23 19:04:22 -6.73 -4.50 -537.881028 2 1 iter: 24 19:05:16 -7.09 -4.43 -537.881177 2 1 iter: 25 19:06:11 -7.45 -4.76 -537.881111 2 1 Converged after 25 iterations. Dipole moment: (-68.195792, -62.401289, -0.512897) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.142453 Potential: -582.688565 External: +0.000000 XC: -395.551029 Entropy (-ST): -1.539570 Local: +24.985815 -------------------------- Free energy: -538.650896 Extrapolated: -537.881111 Dipole-layer corrected work functions: 5.686417, 7.242503 eV Fermi level: -6.46446 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57202 0.49711 0 335 -6.48005 0.35926 0 336 -6.43754 0.28874 0 337 -6.40871 0.24275 1 334 -6.57072 0.49546 1 335 -6.49131 0.37782 1 336 -6.45762 0.32193 1 337 -6.40825 0.24204 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00099 0.01044 -0.30935 1 O -0.00624 -0.03447 0.53764 2 O -0.45186 -0.00626 -0.65788 3 O 0.45126 -0.00621 -0.65906 4 O -0.01233 0.00943 -0.03567 5 O 0.01217 -0.01486 0.43431 6 O 0.02727 0.03841 -0.09792 7 O -0.02145 0.03309 -0.07660 8 O -0.00976 0.01556 -0.06835 9 O -0.00102 -0.00247 -0.05391 10 O 0.04132 -0.00676 -0.04407 11 O -0.02820 -0.00133 -0.01356 12 O -0.04841 -0.02563 0.06394 13 O -0.08486 0.05010 0.05503 14 O 0.00144 -0.01593 -0.35966 15 O -0.00197 0.00862 0.53267 16 O -0.44678 0.00648 -0.65522 17 O 0.44659 0.00655 -0.65611 18 O -0.00534 -0.03208 -0.03424 19 O 0.01932 0.03270 0.55885 20 O -0.05601 0.01714 -0.00803 21 O 0.05892 0.01705 0.00439 22 O 0.01414 -0.01649 -0.01470 23 O -0.03707 -0.01049 0.01010 24 O -0.02233 -0.02996 0.00622 25 O 0.02381 -0.04078 0.01244 26 O 0.06497 -0.03099 -0.00411 27 O -0.10218 0.11354 -0.05092 28 O 0.00108 0.01804 -0.36823 29 O -0.00169 -0.03424 0.42871 30 O -0.45521 0.00133 -0.66739 31 O 0.45434 0.00108 -0.66863 32 O 0.00434 -0.04393 0.01824 33 O 0.01626 0.10187 0.65633 34 O 0.03031 -0.03287 -0.10492 35 O -0.02571 -0.02743 -0.08511 36 O -0.01479 -0.03509 -0.05757 37 O 0.00265 0.00512 0.07533 38 O 0.03828 -0.02555 0.03696 39 O 0.01660 -0.01781 -0.02523 40 O 0.00983 0.00077 -0.02254 41 O 0.02406 -0.00991 0.02357 42 O -0.04774 -0.04364 0.01386 43 O -0.00055 -0.01352 1.46880 44 O -0.00017 -0.00607 1.39770 45 O -0.00118 -0.00071 1.41041 46 Ru 0.00029 -0.00308 1.63102 47 Ru 0.00276 0.09112 -2.43625 48 Ru 0.02058 0.06642 -0.14395 49 Ru -0.01081 0.05276 -0.24174 50 Ru 0.01669 -0.00384 0.02257 51 Ru -0.03815 -0.02605 0.02926 52 Ru 0.03607 -0.00597 -0.13956 53 Ru 0.00594 -0.07580 -0.02796 54 Ru 0.00018 -0.00699 1.64269 55 Ru 0.00267 -0.03238 -2.34473 56 Ru 0.00449 -0.10379 0.11643 57 Ru -0.00606 -0.01037 -0.20663 58 Ru 0.01918 -0.01358 0.02994 59 Ru -0.02154 0.04137 -0.00839 60 Ru -0.00007 0.00844 1.65727 61 Ru 0.00419 -0.03356 -2.40112 62 Ru 0.00308 0.22924 0.29298 63 Ru -0.00628 -0.07451 -0.22564 64 Ru -0.00792 -0.01037 -0.00445 65 Ru -0.04038 0.00918 0.02033 66 Ru -0.02371 0.03414 0.00952 67 O 0.02423 0.01281 0.05781 68 O 0.09017 0.05514 -0.01272 69 Ti -0.02698 -0.11622 0.03372 70 Ti -0.02358 0.03824 0.03261 71 Ti -0.16122 -0.05161 0.01966 72 O -0.02407 -0.00396 -0.03525 73 O 0.01450 0.02292 -0.08991 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209334 0.016401 20.125465 ( 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 0.015806 0.028616 23.416065 ( 0.0000, 0.0000, 0.0000) 9 O 3.212038 0.043474 22.802515 ( 0.0000, 0.0000, 0.0000) 10 O 1.247315 1.545660 21.421256 ( 0.0000, 0.0000, 0.0000) 11 O 5.168272 1.545718 21.421781 ( 0.0000, 0.0000, 0.0000) 12 O 0.022126 0.057929 25.743323 ( 0.0000, 0.0000, 0.0000) 13 O 4.432412 1.621612 24.834594 ( 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 3.203763 3.087774 20.170034 ( 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 0.010845 3.018050 23.380162 ( 0.0000, 0.0000, 0.0000) 23 O 3.215563 3.103416 22.531586 ( 0.0000, 0.0000, 0.0000) 24 O 1.245521 4.681560 21.432777 ( 0.0000, 0.0000, 0.0000) 25 O 5.171660 4.682625 21.436384 ( 0.0000, 0.0000, 0.0000) 26 O 0.016326 3.164703 25.984143 ( 0.0000, 0.0000, 0.0000) 27 O 4.470904 4.827754 24.829647 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203133 6.245441 20.170140 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.018858 6.351537 23.427038 ( 0.0000, 0.0000, 0.0000) 37 O 3.215015 6.236653 22.633005 ( 0.0000, 0.0000, 0.0000) 38 O 1.257863 7.800193 21.421661 ( 0.0000, 0.0000, 0.0000) 39 O 5.156220 7.797786 21.429076 ( 0.0000, 0.0000, 0.0000) 40 O 0.020874 6.362203 26.082449 ( 0.0000, 0.0000, 0.0000) 41 O 4.428186 7.791757 24.796636 ( 0.0000, 0.0000, 0.0000) 42 O 2.005603 7.798425 24.785822 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009476 0.009466 21.449939 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.209660 1.515719 21.482281 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.214125 0.079536 25.059003 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.014781 1.632719 24.724305 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.009862 3.107496 21.464414 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.209001 4.636788 21.383256 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.011132 6.245177 21.470625 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.209024 7.872446 21.429332 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.020261 7.798910 24.752011 ( 0.0000, 0.0000, 0.0000) 67 O 3.214250 -0.015451 26.733708 ( 0.0000, 0.0000, 0.0000) 68 O 1.993387 1.620778 24.840220 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.221947 6.216866 24.461798 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.210821 3.265805 25.332196 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.020435 4.787255 25.151719 ( 0.0000, 0.0000, 0.0000) 72 O 3.204783 3.253147 26.963418 ( 0.0000, 0.0000, 0.0000) 73 O 1.969900 4.839824 24.834015 ( 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 19:08:15 -2.96 +inf -537.936695 3 1 iter: 2 19:09:10 -2.94 -2.77 -540.550636 2 1 iter: 3 19:10:04 -3.11 -1.87 -537.915403 3 1 iter: 4 19:10:59 -3.90 -2.97 -537.887032 3 1 iter: 5 19:11:54 -4.41 -3.26 -537.884800 3 1 iter: 6 19:12:48 -4.84 -3.73 -537.884110 3 1 iter: 7 19:13:42 -5.21 -3.80 -537.883326 2 1 iter: 8 19:14:37 -5.22 -3.80 -537.883627 2 1 iter: 9 19:15:31 -5.45 -3.89 -537.883386 2 1 iter: 10 19:16:25 -5.76 -4.09 -537.882906 2 1 iter: 11 19:17:20 -5.86 -4.05 -537.883706 2 1 iter: 12 19:18:14 -6.25 -4.10 -537.883073 2 1 iter: 13 19:19:08 -6.57 -4.24 -537.883258 2 1 iter: 14 19:20:03 -6.64 -4.52 -537.883226 2 1 iter: 15 19:20:57 -6.96 -4.57 -537.883218 2 1 iter: 16 19:21:52 -7.16 -4.55 -537.883190 2 1 iter: 17 19:22:47 -7.42 -4.75 -537.883324 2 1 Converged after 17 iterations. Dipole moment: (-68.906199, -62.556377, -0.513387) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +415.975412 Potential: -582.553187 External: +0.000000 XC: -395.526372 Entropy (-ST): -1.538672 Local: +24.990159 -------------------------- Free energy: -538.652660 Extrapolated: -537.883324 Dipole-layer corrected work functions: 5.685517, 7.243091 eV Fermi level: -6.46430 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57216 0.49748 0 335 -6.47981 0.35912 0 336 -6.43698 0.28807 0 337 -6.40876 0.24307 1 334 -6.57054 0.49542 1 335 -6.49127 0.37800 1 336 -6.45765 0.32224 1 337 -6.40800 0.24190 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00089 0.00960 -0.30765 1 O -0.00589 -0.03502 0.53948 2 O -0.45197 -0.00613 -0.65690 3 O 0.45142 -0.00605 -0.65795 4 O -0.00888 0.00854 -0.01568 5 O 0.01528 -0.01925 0.43710 6 O 0.02762 0.03820 -0.09810 7 O -0.02251 0.03304 -0.07785 8 O -0.01513 0.01303 -0.02942 9 O -0.00502 -0.00817 -0.02243 10 O 0.01887 -0.00578 -0.02851 11 O -0.02001 -0.00540 -0.00834 12 O -0.04767 -0.02571 0.03009 13 O -0.03590 0.04047 0.02446 14 O 0.00126 -0.01647 -0.35771 15 O -0.00186 0.00915 0.53435 16 O -0.44703 0.00660 -0.65397 17 O 0.44675 0.00663 -0.65479 18 O -0.00538 -0.01955 -0.01499 19 O 0.02029 0.03028 0.56000 20 O -0.05636 0.01625 -0.00860 21 O 0.05909 0.01658 0.00337 22 O 0.00601 -0.01093 0.00060 23 O -0.03448 -0.00498 0.00709 24 O -0.01286 -0.01735 -0.00171 25 O 0.01208 -0.02939 0.00751 26 O 0.01369 -0.01459 -0.00158 27 O -0.03062 0.05600 -0.05850 28 O 0.00096 0.01739 -0.36658 29 O -0.00177 -0.03454 0.43087 30 O -0.45539 0.00106 -0.66633 31 O 0.45450 0.00083 -0.66738 32 O -0.00070 -0.02147 0.01486 33 O 0.01870 0.09834 0.66397 34 O 0.03081 -0.03537 -0.10538 35 O -0.02632 -0.03030 -0.08559 36 O -0.01247 -0.00845 -0.03043 37 O -0.00519 0.00407 0.02798 38 O 0.01010 -0.01636 0.01514 39 O 0.00455 -0.00949 -0.02127 40 O -0.00776 -0.01063 -0.02041 41 O 0.01357 -0.02055 0.01205 42 O -0.02805 -0.03403 0.01003 43 O -0.00056 -0.01385 1.47180 44 O -0.00030 -0.00485 1.40022 45 O -0.00106 -0.00078 1.41293 46 Ru 0.00030 -0.00334 1.63290 47 Ru 0.00267 0.09163 -2.42958 48 Ru 0.02012 0.06506 -0.14753 49 Ru -0.01060 0.05413 -0.24008 50 Ru 0.00844 -0.00747 -0.00027 51 Ru -0.01723 -0.02169 -0.00197 52 Ru -0.00128 -0.02304 -0.04012 53 Ru 0.01230 -0.04199 -0.01484 54 Ru 0.00019 -0.00650 1.64452 55 Ru 0.00270 -0.03236 -2.33886 56 Ru 0.00505 -0.10515 0.11897 57 Ru -0.00654 -0.00826 -0.20394 58 Ru 0.00501 -0.00943 0.01176 59 Ru -0.01357 0.02331 0.00117 60 Ru 0.00002 0.00811 1.65950 61 Ru 0.00407 -0.03380 -2.39482 62 Ru 0.00362 0.22707 0.30157 63 Ru -0.00690 -0.07415 -0.22283 64 Ru -0.00805 -0.00949 -0.00878 65 Ru -0.01371 -0.00261 0.00612 66 Ru -0.01569 0.00862 -0.00866 67 O 0.01471 0.00977 -0.02788 68 O 0.03049 0.03075 -0.01618 69 Ti -0.09376 -0.03758 0.01649 70 Ti -0.02409 0.01669 -0.00012 71 Ti -0.10121 -0.03706 0.00929 72 O 0.03534 0.00082 0.00326 73 O -0.04462 -0.01473 -0.04674 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.209117 0.017178 20.124567 ( 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 0.015497 0.028539 23.414459 ( 0.0000, 0.0000, 0.0000) 9 O 3.211082 0.043473 22.801223 ( 0.0000, 0.0000, 0.0000) 10 O 1.247684 1.545865 21.419797 ( 0.0000, 0.0000, 0.0000) 11 O 5.167807 1.546095 21.421720 ( 0.0000, 0.0000, 0.0000) 12 O 0.019947 0.056239 25.743768 ( 0.0000, 0.0000, 0.0000) 13 O 4.430301 1.620129 24.834126 ( 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 3.203665 3.088234 20.169483 ( 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 0.010768 3.017786 23.380345 ( 0.0000, 0.0000, 0.0000) 23 O 3.213776 3.103438 22.531293 ( 0.0000, 0.0000, 0.0000) 24 O 1.244714 4.680899 21.431876 ( 0.0000, 0.0000, 0.0000) 25 O 5.171787 4.682381 21.436469 ( 0.0000, 0.0000, 0.0000) 26 O 0.013914 3.163245 25.984477 ( 0.0000, 0.0000, 0.0000) 27 O 4.468122 4.829019 24.824835 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203230 6.245311 20.169767 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.018386 6.351400 23.424870 ( 0.0000, 0.0000, 0.0000) 37 O 3.214851 6.236995 22.633445 ( 0.0000, 0.0000, 0.0000) 38 O 1.258048 7.800156 21.421216 ( 0.0000, 0.0000, 0.0000) 39 O 5.155427 7.798394 21.427850 ( 0.0000, 0.0000, 0.0000) 40 O 0.020091 6.361485 26.081089 ( 0.0000, 0.0000, 0.0000) 41 O 4.426664 7.789386 24.796735 ( 0.0000, 0.0000, 0.0000) 42 O 2.003142 7.797648 24.786392 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009510 0.009660 21.450363 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208962 1.516399 21.482321 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.214421 0.079117 25.055495 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.013698 1.630552 24.724144 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.010191 3.106900 21.464622 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.208624 4.637447 21.382872 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.010598 6.245267 21.469461 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.207978 7.873016 21.428913 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.017238 7.797717 24.751941 ( 0.0000, 0.0000, 0.0000) 67 O 3.214195 -0.014506 26.730578 ( 0.0000, 0.0000, 0.0000) 68 O 1.993179 1.621179 24.840054 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.214656 6.214956 24.462089 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.211460 3.265947 25.329879 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.015108 4.784884 25.151243 ( 0.0000, 0.0000, 0.0000) 72 O 3.210473 3.250700 26.960793 ( 0.0000, 0.0000, 0.0000) 73 O 1.969849 4.837008 24.833940 ( 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 19:24:51 -3.00 +inf -537.940741 2 1 iter: 2 19:25:46 -2.67 -2.69 -542.927455 3 1 iter: 3 19:26:41 -2.88 -1.76 -537.918632 3 1 iter: 4 19:27:36 -3.69 -2.87 -537.895240 3 1 iter: 5 19:28:30 -4.24 -3.33 -537.888894 3 1 iter: 6 19:29:25 -4.58 -3.60 -537.886851 2 1 iter: 7 19:30:19 -5.03 -3.86 -537.886488 2 1 iter: 8 19:31:14 -5.43 -3.93 -537.886750 2 1 iter: 9 19:32:08 -5.46 -3.88 -537.885471 2 1 iter: 10 19:33:03 -5.82 -3.82 -537.886460 2 1 iter: 11 19:33:58 -6.04 -4.05 -537.885737 3 1 iter: 12 19:34:52 -6.16 -4.14 -537.886018 2 1 iter: 13 19:35:47 -6.35 -4.41 -537.886090 2 1 iter: 14 19:36:41 -6.72 -4.34 -537.886078 2 1 iter: 15 19:37:36 -7.05 -4.40 -537.885741 2 1 iter: 16 19:38:30 -7.17 -4.36 -537.886097 2 1 iter: 17 19:39:25 -7.16 -4.41 -537.885703 2 1 iter: 18 19:40:19 -7.27 -4.46 -537.885962 2 1 iter: 19 19:41:14 -7.49 -4.71 -537.885956 2 1 Converged after 19 iterations. Dipole moment: (-68.235484, -62.587199, -0.513064) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.265221 Potential: -582.781758 External: +0.000000 XC: -395.581263 Entropy (-ST): -1.538175 Local: +24.980932 -------------------------- Free energy: -538.655043 Extrapolated: -537.885956 Dipole-layer corrected work functions: 5.685583, 7.242175 eV Fermi level: -6.46388 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57160 0.49731 0 335 -6.47948 0.35928 0 336 -6.43641 0.28784 0 337 -6.40832 0.24305 1 334 -6.56991 0.49516 1 335 -6.49082 0.37797 1 336 -6.45711 0.32206 1 337 -6.40748 0.24174 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00095 0.00997 -0.30836 1 O -0.00593 -0.03505 0.53720 2 O -0.45217 -0.00621 -0.65668 3 O 0.45163 -0.00616 -0.65768 4 O -0.00780 0.00527 -0.00115 5 O 0.01540 -0.01767 0.43665 6 O 0.02837 0.03894 -0.09905 7 O -0.02315 0.03410 -0.07913 8 O -0.02314 0.00162 0.00546 9 O -0.00174 -0.00863 -0.01032 10 O 0.00667 -0.00878 -0.01248 11 O -0.01829 -0.00929 -0.00712 12 O -0.03937 -0.02074 0.01311 13 O 0.00796 0.04211 0.00077 14 O 0.00112 -0.01700 -0.35854 15 O -0.00192 0.00848 0.53249 16 O -0.44724 0.00647 -0.65384 17 O 0.44693 0.00652 -0.65460 18 O -0.00494 -0.01747 -0.00695 19 O 0.01984 0.02822 0.55789 20 O -0.05615 0.01668 -0.00918 21 O 0.05889 0.01684 0.00247 22 O 0.00281 -0.01890 0.00545 23 O -0.02891 0.00636 0.00256 24 O -0.00311 -0.00150 0.00610 25 O 0.00575 -0.03005 0.00550 26 O 0.01982 0.00110 -0.00963 27 O -0.00254 0.03717 -0.02552 28 O 0.00099 0.01714 -0.36674 29 O -0.00189 -0.03427 0.42923 30 O -0.45557 0.00129 -0.66615 31 O 0.45467 0.00101 -0.66722 32 O -0.00428 -0.01606 0.01996 33 O 0.01703 0.09862 0.65439 34 O 0.03117 -0.03527 -0.10566 35 O -0.02650 -0.03007 -0.08563 36 O -0.01207 -0.00653 -0.01073 37 O -0.01707 0.00619 0.00500 38 O -0.00190 -0.01543 0.01571 39 O 0.00760 -0.01321 -0.01291 40 O -0.01486 -0.04272 -0.01604 41 O 0.01167 -0.00602 0.01116 42 O -0.00908 -0.02622 0.00114 43 O -0.00056 -0.01375 1.47051 44 O -0.00041 -0.00525 1.39914 45 O -0.00098 -0.00070 1.41189 46 Ru 0.00036 -0.00306 1.63326 47 Ru 0.00270 0.09154 -2.43159 48 Ru 0.02016 0.06680 -0.15356 49 Ru -0.01112 0.05330 -0.24048 50 Ru -0.00101 -0.01116 -0.02395 51 Ru -0.00642 -0.02483 -0.02522 52 Ru -0.03883 -0.03513 -0.00638 53 Ru 0.02745 -0.01340 -0.01429 54 Ru 0.00021 -0.00696 1.64496 55 Ru 0.00277 -0.03260 -2.33994 56 Ru 0.00514 -0.10504 0.11710 57 Ru -0.00686 -0.00966 -0.20664 58 Ru -0.00997 0.00457 0.00839 59 Ru -0.01265 0.01863 0.00649 60 Ru 0.00006 0.00828 1.65967 61 Ru 0.00392 -0.03324 -2.39633 62 Ru 0.00438 0.22575 0.29674 63 Ru -0.00742 -0.07153 -0.22639 64 Ru -0.00680 -0.01055 -0.00207 65 Ru 0.00032 -0.01510 -0.00050 66 Ru -0.00133 -0.00305 -0.02786 67 O 0.01729 0.00306 -0.01666 68 O 0.01186 0.02206 -0.02717 69 Ti -0.06092 0.01517 0.00731 70 Ti -0.03810 -0.00401 -0.01519 71 Ti -0.03944 -0.03101 0.00836 72 O 0.00383 0.00662 0.02205 73 O -0.11632 -0.01514 -0.03498 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208467 0.017417 20.123717 ( 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 0.014345 0.028401 23.413887 ( 0.0000, 0.0000, 0.0000) 9 O 3.210471 0.043134 22.799842 ( 0.0000, 0.0000, 0.0000) 10 O 1.247995 1.545818 21.417745 ( 0.0000, 0.0000, 0.0000) 11 O 5.167319 1.545934 21.421276 ( 0.0000, 0.0000, 0.0000) 12 O 0.017806 0.054557 25.744517 ( 0.0000, 0.0000, 0.0000) 13 O 4.429317 1.620434 24.834915 ( 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 3.203716 3.088709 20.168943 ( 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 0.010225 3.016428 23.380477 ( 0.0000, 0.0000, 0.0000) 23 O 3.211209 3.103161 22.530895 ( 0.0000, 0.0000, 0.0000) 24 O 1.243922 4.680854 21.431226 ( 0.0000, 0.0000, 0.0000) 25 O 5.171624 4.680920 21.436183 ( 0.0000, 0.0000, 0.0000) 26 O 0.012713 3.161923 25.984723 ( 0.0000, 0.0000, 0.0000) 27 O 4.465283 4.830544 24.820950 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203614 6.244953 20.170011 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.017871 6.350636 23.422878 ( 0.0000, 0.0000, 0.0000) 37 O 3.215304 6.237685 22.634025 ( 0.0000, 0.0000, 0.0000) 38 O 1.258065 7.799653 21.421244 ( 0.0000, 0.0000, 0.0000) 39 O 5.154856 7.798494 21.426254 ( 0.0000, 0.0000, 0.0000) 40 O 0.020303 6.359923 26.079082 ( 0.0000, 0.0000, 0.0000) 41 O 4.425632 7.787586 24.797069 ( 0.0000, 0.0000, 0.0000) 42 O 2.001103 7.796019 24.787141 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009479 0.009387 21.450145 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208522 1.516437 21.481123 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.213689 0.078153 25.052314 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.013336 1.628919 24.724501 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.010147 3.106395 21.464665 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.207889 4.638194 21.383012 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.009643 6.244934 21.468343 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.207293 7.872947 21.428446 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.014795 7.796729 24.750912 ( 0.0000, 0.0000, 0.0000) 67 O 3.215349 -0.013120 26.727058 ( 0.0000, 0.0000, 0.0000) 68 O 1.992856 1.621954 24.839556 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.207627 6.213789 24.462632 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.211553 3.265542 25.327428 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.010561 4.782401 25.150666 ( 0.0000, 0.0000, 0.0000) 72 O 3.214351 3.248982 26.959045 ( 0.0000, 0.0000, 0.0000) 73 O 1.966050 4.835203 24.832733 ( 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 19:43:18 -3.08 +inf -537.909963 3 1 iter: 2 19:44:12 -3.02 -2.86 -539.970369 3 1 iter: 3 19:45:07 -3.22 -1.96 -537.898435 2 1 iter: 4 19:46:01 -4.10 -3.14 -537.892715 3 1 iter: 5 19:46:55 -4.64 -3.50 -537.889274 3 1 iter: 6 19:47:50 -4.99 -3.73 -537.888044 2 1 iter: 7 19:48:44 -5.44 -3.98 -537.887942 2 1 iter: 8 19:49:38 -5.70 -4.03 -537.887651 2 1 iter: 9 19:50:33 -5.72 -4.15 -537.887338 2 1 iter: 10 19:51:27 -5.98 -4.04 -537.887271 2 1 iter: 11 19:52:21 -6.05 -4.15 -537.890873 3 1 iter: 12 19:53:16 -5.93 -3.52 -537.887542 2 1 iter: 13 19:54:10 -6.53 -4.53 -537.887542 2 1 iter: 14 19:55:05 -6.92 -4.61 -537.887559 2 1 iter: 15 19:55:59 -7.31 -4.67 -537.887634 2 1 iter: 16 19:56:53 -7.51 -4.62 -537.887537 2 1 Converged after 16 iterations. Dipole moment: (-67.650316, -62.533613, -0.512853) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.478781 Potential: -582.954174 External: +0.000000 XC: -395.618433 Entropy (-ST): -1.538166 Local: +24.975373 -------------------------- Free energy: -538.656620 Extrapolated: -537.887537 Dipole-layer corrected work functions: 5.685736, 7.241688 eV Fermi level: -6.46371 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57136 0.49722 0 335 -6.47942 0.35946 0 336 -6.43615 0.28769 0 337 -6.40798 0.24278 1 334 -6.56968 0.49509 1 335 -6.49066 0.37797 1 336 -6.45687 0.32194 1 337 -6.40722 0.24160 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00091 0.01033 -0.30874 1 O -0.00557 -0.03489 0.53569 2 O -0.45240 -0.00621 -0.65672 3 O 0.45192 -0.00616 -0.65761 4 O -0.00165 -0.00501 0.00534 5 O 0.01562 -0.01913 0.43003 6 O 0.02842 0.03885 -0.10064 7 O -0.02335 0.03480 -0.08243 8 O -0.01277 0.00313 0.01115 9 O -0.00644 -0.00840 0.00488 10 O -0.00823 -0.01095 0.00960 11 O -0.01350 -0.00900 -0.00830 12 O -0.02121 -0.01440 -0.00841 13 O 0.01862 0.02000 -0.02567 14 O 0.00088 -0.01748 -0.35929 15 O -0.00209 0.00858 0.53193 16 O -0.44752 0.00661 -0.65377 17 O 0.44712 0.00670 -0.65452 18 O -0.00784 -0.01130 0.00137 19 O 0.01954 0.02711 0.55371 20 O -0.05558 0.01743 -0.01156 21 O 0.05865 0.01761 0.00077 22 O 0.00436 -0.01009 0.00126 23 O -0.01843 0.01106 -0.00733 24 O 0.00028 -0.00318 0.01127 25 O -0.00452 -0.00759 0.01055 26 O 0.01509 0.00401 -0.00646 27 O -0.01166 0.01445 -0.00113 28 O 0.00103 0.01676 -0.36727 29 O -0.00215 -0.03431 0.42890 30 O -0.45576 0.00111 -0.66610 31 O 0.45487 0.00082 -0.66718 32 O -0.01109 -0.01000 0.00946 33 O 0.01471 0.09801 0.64572 34 O 0.03100 -0.03557 -0.10619 35 O -0.02637 -0.03137 -0.08596 36 O -0.01879 0.00966 -0.00318 37 O -0.03290 0.00017 -0.00897 38 O -0.01288 -0.01339 0.00980 39 O 0.00648 -0.01381 -0.00073 40 O -0.03647 -0.04322 -0.00487 41 O 0.00221 -0.00121 0.00157 42 O 0.00265 0.00020 -0.00966 43 O -0.00059 -0.01417 1.46985 44 O -0.00072 -0.00474 1.39856 45 O -0.00079 -0.00075 1.41112 46 Ru 0.00036 -0.00306 1.63405 47 Ru 0.00273 0.09116 -2.43261 48 Ru 0.01945 0.06549 -0.16450 49 Ru -0.01110 0.05360 -0.24330 50 Ru -0.00569 -0.00752 -0.02760 51 Ru 0.00079 -0.00872 -0.02433 52 Ru -0.03182 -0.01404 -0.01718 53 Ru 0.02056 -0.00403 -0.01491 54 Ru 0.00024 -0.00690 1.64589 55 Ru 0.00301 -0.03244 -2.34126 56 Ru 0.00611 -0.10311 0.11224 57 Ru -0.00696 -0.01050 -0.21023 58 Ru -0.01428 0.00116 0.00538 59 Ru -0.00515 -0.00360 0.00294 60 Ru 0.00011 0.00819 1.66039 61 Ru 0.00367 -0.03313 -2.39769 62 Ru 0.00521 0.22428 0.29685 63 Ru -0.00755 -0.07025 -0.23052 64 Ru -0.00033 -0.01303 0.00417 65 Ru 0.01002 -0.01928 -0.00500 66 Ru 0.00057 -0.01843 -0.02084 67 O 0.00047 -0.00807 0.03306 68 O -0.00427 -0.00428 -0.03595 69 Ti 0.00310 0.04047 -0.00426 70 Ti -0.04914 0.00714 0.01136 71 Ti -0.00999 -0.02208 0.00604 72 O -0.01427 0.01277 -0.00889 73 O -0.08551 -0.02483 -0.01936 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.208181 0.017371 20.123475 ( 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 0.013747 0.028499 23.413812 ( 0.0000, 0.0000, 0.0000) 9 O 3.210143 0.042879 22.799429 ( 0.0000, 0.0000, 0.0000) 10 O 1.248002 1.545566 21.417094 ( 0.0000, 0.0000, 0.0000) 11 O 5.166891 1.545701 21.420926 ( 0.0000, 0.0000, 0.0000) 12 O 0.016697 0.053703 25.744610 ( 0.0000, 0.0000, 0.0000) 13 O 4.429270 1.620916 24.834980 ( 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 3.203564 3.088691 20.168767 ( 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 0.010117 3.015675 23.380518 ( 0.0000, 0.0000, 0.0000) 23 O 3.209917 3.103174 22.530614 ( 0.0000, 0.0000, 0.0000) 24 O 1.243606 4.680675 21.431221 ( 0.0000, 0.0000, 0.0000) 25 O 5.171500 4.680234 21.436306 ( 0.0000, 0.0000, 0.0000) 26 O 0.012705 3.161527 25.984730 ( 0.0000, 0.0000, 0.0000) 27 O 4.464028 4.831293 24.819699 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203557 6.244579 20.170234 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.017321 6.350520 23.422109 ( 0.0000, 0.0000, 0.0000) 37 O 3.214995 6.237900 22.634129 ( 0.0000, 0.0000, 0.0000) 38 O 1.257884 7.799171 21.421504 ( 0.0000, 0.0000, 0.0000) 39 O 5.154772 7.798295 21.425646 ( 0.0000, 0.0000, 0.0000) 40 O 0.019815 6.358663 26.078290 ( 0.0000, 0.0000, 0.0000) 41 O 4.425388 7.786964 24.797241 ( 0.0000, 0.0000, 0.0000) 42 O 2.000485 7.795498 24.787323 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.009398 0.009148 21.449634 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.208370 1.516311 21.480291 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.212989 0.077678 25.050828 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.013536 1.628231 24.724431 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.009935 3.106129 21.464760 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.207547 4.638330 21.383126 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.009267 6.244543 21.467994 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.207222 7.872584 21.428190 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.013935 7.796065 24.750179 ( 0.0000, 0.0000, 0.0000) 67 O 3.215849 -0.012735 26.726378 ( 0.0000, 0.0000, 0.0000) 68 O 1.992718 1.622112 24.838712 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.205229 6.214089 24.462770 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.210613 3.265656 25.326804 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.008611 4.781147 25.150563 ( 0.0000, 0.0000, 0.0000) 72 O 3.215277 3.248655 26.958293 ( 0.0000, 0.0000, 0.0000) 73 O 1.963437 4.834158 24.831784 ( 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 19:58:58 -3.80 +inf -537.893127 3 1 iter: 2 19:59:53 -3.99 -3.40 -538.002334 3 1 iter: 3 20:00:47 -4.33 -2.53 -537.889280 3 1 iter: 4 20:01:42 -4.76 -3.51 -537.888140 3 1 iter: 5 20:02:37 -5.46 -4.10 -537.888347 2 1 iter: 6 20:03:31 -5.96 -4.21 -537.888252 2 1 iter: 7 20:04:25 -6.13 -4.37 -537.888146 2 1 iter: 8 20:05:20 -6.49 -4.43 -537.888312 2 1 iter: 9 20:06:14 -6.75 -4.45 -537.888090 2 1 iter: 10 20:07:09 -6.81 -4.58 -537.888282 2 1 iter: 11 20:08:03 -7.17 -4.61 -537.888210 2 1 iter: 12 20:08:58 -7.53 -4.78 -537.888146 2 1 Converged after 12 iterations. Dipole moment: (-67.383139, -62.467961, -0.513491) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.519960 Potential: -582.989640 External: +0.000000 XC: -395.624256 Entropy (-ST): -1.538200 Local: +24.974889 -------------------------- Free energy: -538.657246 Extrapolated: -537.888146 Dipole-layer corrected work functions: 5.686027, 7.243913 eV Fermi level: -6.46497 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57260 0.49720 0 335 -6.48071 0.35951 0 336 -6.43717 0.28730 0 337 -6.40920 0.24273 1 334 -6.57097 0.49513 1 335 -6.49192 0.37798 1 336 -6.45811 0.32190 1 337 -6.40843 0.24153 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00080 0.01016 -0.30812 1 O -0.00539 -0.03479 0.53500 2 O -0.45207 -0.00627 -0.65732 3 O 0.45158 -0.00620 -0.65816 4 O -0.00293 -0.00643 0.00320 5 O 0.01586 -0.02053 0.42975 6 O 0.02873 0.03867 -0.09969 7 O -0.02371 0.03446 -0.08197 8 O -0.01207 0.00303 0.00546 9 O -0.00791 -0.01278 0.00675 10 O -0.00668 -0.00999 0.00827 11 O -0.01230 -0.00796 -0.01064 12 O -0.01930 -0.01659 -0.00612 13 O 0.00918 0.01844 -0.02529 14 O 0.00077 -0.01771 -0.35879 15 O -0.00210 0.00870 0.53189 16 O -0.44718 0.00671 -0.65437 17 O 0.44676 0.00679 -0.65508 18 O -0.00815 -0.01131 0.00068 19 O 0.01896 0.02673 0.55572 20 O -0.05538 0.01739 -0.01044 21 O 0.05836 0.01758 0.00130 22 O 0.00061 -0.00556 -0.00061 23 O -0.02069 0.00959 -0.00577 24 O -0.00433 -0.00332 0.01012 25 O -0.00858 -0.00521 0.01048 26 O 0.00774 -0.01034 -0.00008 27 O -0.03108 0.00987 -0.00849 28 O 0.00109 0.01656 -0.36726 29 O -0.00211 -0.03423 0.42976 30 O -0.45537 0.00106 -0.66670 31 O 0.45451 0.00076 -0.66776 32 O -0.00931 -0.00991 0.00806 33 O 0.01352 0.09602 0.64831 34 O 0.03106 -0.03569 -0.10471 35 O -0.02655 -0.03138 -0.08523 36 O -0.01977 0.01362 -0.01279 37 O -0.03136 -0.00173 -0.00743 38 O -0.01216 -0.01106 0.00601 39 O 0.00179 -0.01490 -0.00184 40 O -0.03927 -0.03181 -0.01087 41 O 0.00263 0.00148 0.00060 42 O -0.00303 -0.01137 -0.00938 43 O -0.00055 -0.01440 1.46974 44 O -0.00074 -0.00452 1.39870 45 O -0.00074 -0.00058 1.41105 46 Ru 0.00034 -0.00322 1.63280 47 Ru 0.00276 0.09080 -2.43361 48 Ru 0.01829 0.06511 -0.16579 49 Ru -0.01053 0.05447 -0.24193 50 Ru -0.00764 -0.00422 -0.02000 51 Ru -0.00362 0.00045 -0.01248 52 Ru -0.00182 0.00778 0.03834 53 Ru 0.00275 0.00784 -0.00909 54 Ru 0.00023 -0.00686 1.64471 55 Ru 0.00301 -0.03222 -2.34223 56 Ru 0.00631 -0.10250 0.11297 57 Ru -0.00689 -0.01160 -0.20850 58 Ru -0.01347 0.00186 0.00261 59 Ru -0.00201 -0.01016 0.00051 60 Ru 0.00014 0.00829 1.65916 61 Ru 0.00346 -0.03311 -2.39910 62 Ru 0.00579 0.22268 0.29710 63 Ru -0.00763 -0.06961 -0.23015 64 Ru 0.00471 -0.01380 0.00977 65 Ru 0.00801 -0.01564 0.00024 66 Ru -0.00294 -0.02243 0.00391 67 O -0.00064 -0.00332 -0.00848 68 O -0.01116 -0.00878 -0.03421 69 Ti 0.01488 0.01928 -0.00566 70 Ti -0.04062 -0.00108 -0.00113 71 Ti 0.00336 -0.01204 -0.00227 72 O -0.00298 0.00355 -0.00304 73 O -0.06624 -0.01609 -0.03442 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.206682 0.017084 20.122123 ( 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 0.010443 0.028849 23.413166 ( 0.0000, 0.0000, 0.0000) 9 O 3.208257 0.041165 22.797296 ( 0.0000, 0.0000, 0.0000) 10 O 1.247939 1.544343 21.413928 ( 0.0000, 0.0000, 0.0000) 11 O 5.164624 1.544535 21.419004 ( 0.0000, 0.0000, 0.0000) 12 O 0.010645 0.048939 25.745327 ( 0.0000, 0.0000, 0.0000) 13 O 4.428483 1.623398 24.834327 ( 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 3.202783 3.088456 20.167796 ( 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 0.009350 3.012214 23.380671 ( 0.0000, 0.0000, 0.0000) 23 O 3.202998 3.103485 22.529119 ( 0.0000, 0.0000, 0.0000) 24 O 1.241749 4.679936 21.431121 ( 0.0000, 0.0000, 0.0000) 25 O 5.170534 4.676849 21.436945 ( 0.0000, 0.0000, 0.0000) 26 O 0.011879 3.158548 25.984948 ( 0.0000, 0.0000, 0.0000) 27 O 4.456054 4.835472 24.812069 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203257 6.242670 20.171475 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.014281 6.350263 23.417363 ( 0.0000, 0.0000, 0.0000) 37 O 3.212742 6.239054 22.634723 ( 0.0000, 0.0000, 0.0000) 38 O 1.256829 7.796795 21.422562 ( 0.0000, 0.0000, 0.0000) 39 O 5.154128 7.797002 21.422436 ( 0.0000, 0.0000, 0.0000) 40 O 0.016462 6.352223 26.073680 ( 0.0000, 0.0000, 0.0000) 41 O 4.423873 7.783689 24.798060 ( 0.0000, 0.0000, 0.0000) 42 O 1.996643 7.791896 24.787881 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.008755 0.008061 21.447054 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.207312 1.516112 21.476392 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.210392 0.075932 25.045584 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.013804 1.625043 24.723934 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.008634 3.105051 21.465260 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205814 4.638867 21.383546 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.007617 6.242463 21.466526 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.206759 7.870757 21.427109 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.009060 7.792123 24.747569 ( 0.0000, 0.0000, 0.0000) 67 O 3.218099 -0.010648 26.721091 ( 0.0000, 0.0000, 0.0000) 68 O 1.991642 1.622844 24.834148 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.193236 6.214582 24.463381 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.206179 3.265636 25.322868 ( 0.0000, 0.0000, 0.0000) 71 Ti -0.001109 4.774574 25.149673 ( 0.0000, 0.0000, 0.0000) 72 O 3.221355 3.246337 26.954162 ( 0.0000, 0.0000, 0.0000) 73 O 1.949586 4.828940 24.826149 ( 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 20:11:02 -2.41 +inf -538.010976 3 1 iter: 2 20:11:57 -2.39 -2.57 -547.414821 3 1 iter: 3 20:12:51 -2.66 -1.61 -537.915197 4 1 iter: 4 20:13:46 -3.34 -2.88 -537.896269 3 1 iter: 5 20:14:40 -3.77 -3.25 -537.898608 3 1 iter: 6 20:15:35 -4.49 -3.24 -537.892640 3 1 iter: 7 20:16:29 -4.90 -3.45 -537.889567 3 1 iter: 8 20:17:24 -5.13 -3.61 -537.888864 2 1 iter: 9 20:18:18 -5.25 -3.72 -537.888695 2 1 iter: 10 20:19:12 -5.22 -3.78 -537.888481 2 1 iter: 11 20:20:07 -5.50 -3.85 -537.888051 3 1 iter: 12 20:21:01 -5.78 -4.03 -537.888647 2 1 iter: 13 20:21:55 -5.92 -3.98 -537.887477 2 1 iter: 14 20:22:50 -6.25 -3.62 -537.887663 2 1 iter: 15 20:23:44 -6.58 -4.10 -537.887926 2 1 iter: 16 20:24:38 -6.84 -4.35 -537.887863 2 1 iter: 17 20:25:33 -6.94 -4.39 -537.887913 2 1 iter: 18 20:26:27 -7.02 -4.51 -537.888062 2 1 iter: 19 20:27:22 -7.12 -4.49 -537.887731 2 1 iter: 20 20:28:16 -7.13 -4.25 -537.887881 2 1 iter: 21 20:29:11 -7.02 -4.59 -537.888154 2 1 iter: 22 20:30:05 -7.06 -4.45 -537.887973 2 1 iter: 23 20:31:00 -7.32 -4.97 -537.887971 2 1 iter: 24 20:31:54 -7.82 -5.02 -537.887977 2 1 Converged after 24 iterations. Dipole moment: (-65.810696, -62.113851, -0.513457) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.922450 Potential: -583.309132 External: +0.000000 XC: -395.699066 Entropy (-ST): -1.538207 Local: +24.966875 -------------------------- Free energy: -538.657080 Extrapolated: -537.887977 Dipole-layer corrected work functions: 5.685776, 7.243561 eV Fermi level: -6.46467 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57279 0.49781 0 335 -6.48079 0.36015 0 336 -6.43606 0.28598 0 337 -6.40863 0.24230 1 334 -6.57107 0.49564 1 335 -6.49198 0.37857 1 336 -6.45813 0.32244 1 337 -6.40780 0.24103 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00077 0.01022 -0.30768 1 O -0.00441 -0.03341 0.53105 2 O -0.45206 -0.00618 -0.65776 3 O 0.45150 -0.00606 -0.65841 4 O 0.00581 -0.02138 0.01505 5 O 0.01701 -0.02556 0.41476 6 O 0.02769 0.03781 -0.09748 7 O -0.02347 0.03385 -0.08144 8 O 0.00888 -0.01363 -0.00811 9 O -0.00887 -0.00714 0.00839 10 O -0.02210 -0.00484 0.03066 11 O 0.00192 0.00027 -0.01641 12 O 0.02200 -0.00682 -0.02432 13 O -0.00224 -0.01408 -0.04458 14 O 0.00057 -0.01964 -0.35854 15 O -0.00199 0.00914 0.53030 16 O -0.44712 0.00663 -0.65462 17 O 0.44658 0.00676 -0.65528 18 O -0.00953 0.00363 0.01114 19 O 0.01698 0.02531 0.55481 20 O -0.05454 0.01776 -0.01063 21 O 0.05736 0.01772 0.00099 22 O -0.00332 0.02954 -0.00831 23 O 0.01318 0.00345 -0.00363 24 O -0.00649 -0.00566 0.01853 25 O -0.02666 0.03050 0.01086 26 O -0.01378 -0.03878 0.01368 27 O -0.03624 -0.04114 0.04402 28 O 0.00107 0.01589 -0.36719 29 O -0.00176 -0.03456 0.43021 30 O -0.45515 0.00097 -0.66691 31 O 0.45438 0.00062 -0.66795 32 O -0.00845 0.00650 -0.02607 33 O 0.01094 0.08817 0.63745 34 O 0.03070 -0.03707 -0.10190 35 O -0.02643 -0.03313 -0.08444 36 O -0.01428 0.02124 0.00297 37 O -0.03039 -0.01293 -0.01841 38 O -0.01706 0.00474 -0.01814 39 O -0.00617 -0.01137 0.02011 40 O -0.04931 0.02631 0.01036 41 O -0.04128 0.00243 -0.01586 42 O 0.00307 0.02128 -0.01327 43 O -0.00031 -0.01419 1.47101 44 O -0.00111 -0.00345 1.40013 45 O -0.00029 -0.00103 1.41220 46 Ru 0.00023 -0.00275 1.63253 47 Ru 0.00288 0.08993 -2.43235 48 Ru 0.01375 0.06392 -0.18000 49 Ru -0.00796 0.06125 -0.24386 50 Ru -0.01444 0.00391 0.00620 51 Ru -0.01246 0.01414 0.02838 52 Ru 0.06991 0.06687 0.03076 53 Ru -0.06318 0.00075 -0.00196 54 Ru 0.00028 -0.00706 1.64448 55 Ru 0.00306 -0.03273 -2.34126 56 Ru 0.00544 -0.10313 0.10643 57 Ru -0.00589 -0.01424 -0.21016 58 Ru -0.00652 -0.02265 -0.00639 59 Ru -0.00306 -0.03987 -0.00190 60 Ru 0.00024 0.00786 1.65848 61 Ru 0.00255 -0.03239 -2.39755 62 Ru 0.00529 0.21746 0.29802 63 Ru -0.00784 -0.06954 -0.23657 64 Ru 0.01356 -0.00213 0.01876 65 Ru -0.00289 0.00619 0.00588 66 Ru -0.01957 -0.00672 0.02751 67 O -0.02693 -0.01986 0.02522 68 O -0.03357 -0.04402 -0.00753 69 Ti 0.07820 -0.01384 -0.02795 70 Ti -0.01690 -0.00590 -0.04493 71 Ti 0.07599 -0.00464 -0.03485 72 O -0.02941 0.00489 0.01573 73 O 0.05281 0.00410 -0.05439 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207483 0.016975 20.123040 ( 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 0.012046 0.028727 23.413554 ( 0.0000, 0.0000, 0.0000) 9 O 3.209146 0.041823 22.798618 ( 0.0000, 0.0000, 0.0000) 10 O 1.247767 1.544712 21.416053 ( 0.0000, 0.0000, 0.0000) 11 O 5.165529 1.544965 21.419719 ( 0.0000, 0.0000, 0.0000) 12 O 0.013632 0.051215 25.744747 ( 0.0000, 0.0000, 0.0000) 13 O 4.429139 1.622615 24.834007 ( 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 3.202943 3.088202 20.168385 ( 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 0.009878 3.014131 23.380525 ( 0.0000, 0.0000, 0.0000) 23 O 3.206505 3.103537 22.529838 ( 0.0000, 0.0000, 0.0000) 24 O 1.242679 4.680143 21.431615 ( 0.0000, 0.0000, 0.0000) 25 O 5.170835 4.678693 21.436960 ( 0.0000, 0.0000, 0.0000) 26 O 0.012817 3.159923 25.984780 ( 0.0000, 0.0000, 0.0000) 27 O 4.459861 4.833358 24.816629 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.203120 6.243416 20.170899 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.015420 6.350759 23.419853 ( 0.0000, 0.0000, 0.0000) 37 O 3.213054 6.238287 22.634236 ( 0.0000, 0.0000, 0.0000) 38 O 1.257116 7.797780 21.422183 ( 0.0000, 0.0000, 0.0000) 39 O 5.154635 7.797241 21.424327 ( 0.0000, 0.0000, 0.0000) 40 O 0.017182 6.355186 26.076178 ( 0.0000, 0.0000, 0.0000) 41 O 4.424721 7.785643 24.797602 ( 0.0000, 0.0000, 0.0000) 42 O 1.998852 7.793821 24.787277 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.008919 0.008526 21.447998 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.207725 1.516071 21.478408 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.211947 0.077204 25.049090 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.013613 1.626788 24.723834 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.009037 3.105523 21.465094 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206646 4.638224 21.383362 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008684 6.243266 21.467665 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.207180 7.871407 21.427776 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.011759 7.793961 24.749009 ( 0.0000, 0.0000, 0.0000) 67 O 3.216744 -0.012105 26.724530 ( 0.0000, 0.0000, 0.0000) 68 O 1.992123 1.622153 24.835793 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200771 6.214805 24.462829 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.207364 3.265788 25.325008 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.004529 4.777793 25.150094 ( 0.0000, 0.0000, 0.0000) 72 O 3.217249 3.248026 26.956705 ( 0.0000, 0.0000, 0.0000) 73 O 1.955907 4.831596 24.828014 ( 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 20:33:59 -2.93 +inf -537.932139 3 1 iter: 2 20:34:53 -2.71 -2.72 -542.226567 3 1 iter: 3 20:35:48 -2.90 -1.79 -537.902977 3 1 iter: 4 20:36:42 -3.80 -3.11 -537.893398 3 1 iter: 5 20:37:37 -4.35 -3.54 -537.890950 3 1 iter: 6 20:38:31 -4.80 -3.67 -537.889972 3 1 iter: 7 20:39:25 -5.19 -3.74 -537.889891 2 1 iter: 8 20:40:20 -5.37 -3.91 -537.889453 2 1 iter: 9 20:41:14 -5.66 -4.01 -537.888886 2 1 iter: 10 20:42:08 -5.88 -3.88 -537.890152 2 1 iter: 11 20:43:03 -5.92 -3.88 -537.889132 3 1 iter: 12 20:43:57 -6.14 -4.20 -537.889152 2 1 iter: 13 20:44:52 -6.52 -4.38 -537.889182 2 1 iter: 14 20:45:46 -6.88 -4.52 -537.889119 2 1 iter: 15 20:46:41 -7.07 -4.51 -537.889120 2 1 iter: 16 20:47:35 -6.99 -4.56 -537.889908 2 1 iter: 17 20:48:30 -6.94 -4.05 -537.889124 2 1 iter: 18 20:49:24 -7.47 -4.61 -537.889225 2 1 Converged after 18 iterations. Dipole moment: (-66.590281, -62.239316, -0.513516) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.635089 Potential: -583.079809 External: +0.000000 XC: -395.646689 Entropy (-ST): -1.538314 Local: +24.971341 -------------------------- Free energy: -538.658382 Extrapolated: -537.889225 Dipole-layer corrected work functions: 5.685926, 7.243889 eV Fermi level: -6.46491 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57268 0.49738 0 335 -6.48078 0.35974 0 336 -6.43680 0.28680 0 337 -6.40906 0.24260 1 334 -6.57107 0.49533 1 335 -6.49195 0.37814 1 336 -6.45814 0.32206 1 337 -6.40821 0.24128 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00077 0.00975 -0.30836 1 O -0.00495 -0.03401 0.53258 2 O -0.45264 -0.00631 -0.65710 3 O 0.45208 -0.00619 -0.65786 4 O -0.00184 -0.00872 0.00181 5 O 0.01622 -0.02352 0.42488 6 O 0.02790 0.03804 -0.09859 7 O -0.02332 0.03344 -0.08123 8 O -0.00733 -0.00016 -0.00281 9 O -0.00733 -0.01366 0.00705 10 O -0.00726 -0.00590 0.00837 11 O -0.00838 -0.00298 -0.01526 12 O -0.00717 -0.00938 -0.00844 13 O -0.00745 0.00932 -0.02546 14 O 0.00078 -0.01881 -0.35883 15 O -0.00195 0.00885 0.53058 16 O -0.44772 0.00664 -0.65410 17 O 0.44728 0.00672 -0.65475 18 O -0.00802 -0.00876 0.00176 19 O 0.01759 0.02596 0.55580 20 O -0.05547 0.01709 -0.01062 21 O 0.05808 0.01730 0.00060 22 O -0.00551 0.00982 -0.00175 23 O -0.01214 0.00349 -0.00151 24 O -0.00991 -0.00443 0.00998 25 O -0.01347 0.00364 0.00731 26 O -0.00553 -0.01975 0.00518 27 O -0.03789 -0.01665 0.00408 28 O 0.00110 0.01638 -0.36772 29 O -0.00178 -0.03428 0.43001 30 O -0.45582 0.00113 -0.66638 31 O 0.45503 0.00080 -0.66742 32 O -0.00593 -0.00349 -0.00470 33 O 0.01300 0.09050 0.64767 34 O 0.03067 -0.03630 -0.10372 35 O -0.02637 -0.03178 -0.08594 36 O -0.01453 0.01774 -0.01108 37 O -0.02143 -0.00507 -0.00939 38 O -0.00950 -0.00338 -0.00662 39 O -0.00596 -0.01117 -0.00029 40 O -0.04073 -0.00456 -0.00846 41 O -0.01086 0.00507 -0.00388 42 O 0.00291 -0.00970 -0.00796 43 O -0.00038 -0.01409 1.46784 44 O -0.00076 -0.00406 1.39675 45 O -0.00058 -0.00075 1.40910 46 Ru 0.00029 -0.00301 1.63386 47 Ru 0.00279 0.09041 -2.43403 48 Ru 0.01541 0.06538 -0.16806 49 Ru -0.00878 0.05914 -0.24331 50 Ru -0.01006 -0.00084 -0.00431 51 Ru -0.01267 0.00628 0.00522 52 Ru 0.03481 0.03086 0.03184 53 Ru -0.02845 0.00197 -0.00930 54 Ru 0.00024 -0.00701 1.64572 55 Ru 0.00289 -0.03254 -2.34273 56 Ru 0.00522 -0.10434 0.11091 57 Ru -0.00599 -0.01320 -0.20948 58 Ru -0.00695 -0.00463 -0.00363 59 Ru -0.00597 -0.01563 -0.00349 60 Ru 0.00019 0.00812 1.66000 61 Ru 0.00295 -0.03276 -2.39920 62 Ru 0.00504 0.21946 0.29497 63 Ru -0.00776 -0.07028 -0.23370 64 Ru 0.00678 -0.00435 0.01392 65 Ru -0.00262 -0.00578 0.00591 66 Ru -0.01672 -0.01099 0.01807 67 O -0.00404 -0.00204 -0.00072 68 O -0.01842 -0.01510 -0.01669 69 Ti 0.03056 -0.00147 -0.01686 70 Ti -0.02084 -0.01313 -0.00855 71 Ti 0.03450 -0.00611 -0.01760 72 O -0.00439 -0.00390 -0.01683 73 O -0.01340 -0.00610 -0.06063 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207443 0.016778 20.123137 ( 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 0.011755 0.028759 23.413510 ( 0.0000, 0.0000, 0.0000) 9 O 3.208919 0.041475 22.798711 ( 0.0000, 0.0000, 0.0000) 10 O 1.247556 1.544460 21.416341 ( 0.0000, 0.0000, 0.0000) 11 O 5.165157 1.544812 21.419337 ( 0.0000, 0.0000, 0.0000) 12 O 0.013122 0.050778 25.744551 ( 0.0000, 0.0000, 0.0000) 13 O 4.429141 1.623051 24.833122 ( 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 3.202675 3.087845 20.168406 ( 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 0.009881 3.014236 23.380508 ( 0.0000, 0.0000, 0.0000) 23 O 3.206068 3.103771 22.529738 ( 0.0000, 0.0000, 0.0000) 24 O 1.242486 4.679953 21.431959 ( 0.0000, 0.0000, 0.0000) 25 O 5.170563 4.678674 21.437280 ( 0.0000, 0.0000, 0.0000) 26 O 0.012904 3.159525 25.984765 ( 0.0000, 0.0000, 0.0000) 27 O 4.459008 4.833410 24.816586 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.202844 6.243166 20.170932 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.014888 6.351190 23.419560 ( 0.0000, 0.0000, 0.0000) 37 O 3.212120 6.238193 22.634033 ( 0.0000, 0.0000, 0.0000) 38 O 1.256821 7.797521 21.422226 ( 0.0000, 0.0000, 0.0000) 39 O 5.154643 7.796829 21.424327 ( 0.0000, 0.0000, 0.0000) 40 O 0.015875 6.354577 26.075977 ( 0.0000, 0.0000, 0.0000) 41 O 4.424521 7.785665 24.797584 ( 0.0000, 0.0000, 0.0000) 42 O 1.998836 7.793616 24.786983 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.008674 0.008416 21.447582 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.207442 1.516019 21.478283 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.212187 0.077543 25.049391 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.013323 1.626599 24.723376 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.008744 3.105419 21.465159 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.206439 4.637946 21.383337 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008802 6.243022 21.467953 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.207204 7.871104 21.427841 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.011397 7.793554 24.749065 ( 0.0000, 0.0000, 0.0000) 67 O 3.216610 -0.012310 26.724906 ( 0.0000, 0.0000, 0.0000) 68 O 1.991865 1.621883 24.834995 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.201193 6.215148 24.462497 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.206335 3.265707 25.324794 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.004734 4.777204 25.149873 ( 0.0000, 0.0000, 0.0000) 72 O 3.217067 3.248124 26.956452 ( 0.0000, 0.0000, 0.0000) 73 O 1.954593 4.831179 24.826539 ( 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 20:51:29 -4.32 +inf -537.895754 3 1 iter: 2 20:52:23 -4.04 -3.29 -538.076444 2 1 iter: 3 20:53:18 -4.11 -2.44 -537.897279 3 1 iter: 4 20:54:12 -4.97 -3.34 -537.889691 3 1 iter: 5 20:55:07 -5.60 -4.07 -537.889907 2 1 iter: 6 20:56:01 -6.05 -4.31 -537.889826 2 1 iter: 7 20:56:56 -6.42 -4.36 -537.889678 2 1 iter: 8 20:57:50 -6.66 -4.58 -537.889650 1 1 iter: 9 20:58:44 -6.99 -4.63 -537.889639 2 1 iter: 10 20:59:39 -6.95 -4.77 -537.889392 2 1 iter: 11 21:00:33 -7.41 -4.43 -537.889599 2 1 Converged after 11 iterations. Dipole moment: (-66.419849, -62.173940, -0.513575) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.664337 Potential: -583.106254 External: +0.000000 XC: -395.647301 Entropy (-ST): -1.538330 Local: +24.968784 -------------------------- Free energy: -538.658764 Extrapolated: -537.889599 Dipole-layer corrected work functions: 5.685755, 7.243896 eV Fermi level: -6.46483 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57278 0.49761 0 335 -6.48074 0.35980 0 336 -6.43694 0.28716 0 337 -6.40888 0.24244 1 334 -6.57108 0.49545 1 335 -6.49192 0.37821 1 336 -6.45817 0.32224 1 337 -6.40803 0.24114 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00080 0.00955 -0.30687 1 O -0.00494 -0.03402 0.53471 2 O -0.45226 -0.00629 -0.65685 3 O 0.45167 -0.00616 -0.65764 4 O -0.00077 -0.01354 0.00803 5 O 0.01583 -0.02419 0.42210 6 O 0.02809 0.03786 -0.09746 7 O -0.02352 0.03315 -0.08059 8 O -0.00415 -0.00584 -0.01061 9 O -0.00515 -0.00897 -0.00034 10 O -0.01287 -0.00560 0.01157 11 O -0.00653 -0.00113 -0.01336 12 O 0.00337 -0.00414 -0.00899 13 O -0.01026 0.00382 -0.02694 14 O 0.00079 -0.01897 -0.35790 15 O -0.00179 0.00914 0.53256 16 O -0.44731 0.00669 -0.65381 17 O 0.44690 0.00676 -0.65447 18 O -0.00727 -0.00387 0.00512 19 O 0.01673 0.02581 0.55779 20 O -0.05527 0.01703 -0.00831 21 O 0.05796 0.01721 0.00198 22 O -0.00859 0.01200 -0.00607 23 O -0.00368 -0.00276 -0.00359 24 O -0.01128 -0.00539 0.00962 25 O -0.01625 0.00636 0.00477 26 O -0.00689 -0.02174 0.00639 27 O -0.04654 -0.02255 0.01728 28 O 0.00090 0.01621 -0.36649 29 O -0.00159 -0.03444 0.43106 30 O -0.45543 0.00106 -0.66611 31 O 0.45465 0.00074 -0.66713 32 O -0.00517 -0.00110 -0.01139 33 O 0.01333 0.08808 0.64630 34 O 0.03061 -0.03668 -0.10176 35 O -0.02629 -0.03216 -0.08427 36 O -0.01205 0.01204 -0.00419 37 O -0.01777 -0.00704 -0.01034 38 O -0.00885 -0.00149 -0.00956 39 O -0.00677 -0.00973 0.00224 40 O -0.03537 0.00095 -0.00605 41 O -0.02011 0.00242 -0.00635 42 O -0.00454 0.00218 -0.00445 43 O -0.00031 -0.01412 1.47059 44 O -0.00084 -0.00390 1.39963 45 O -0.00051 -0.00072 1.41183 46 Ru 0.00029 -0.00311 1.63349 47 Ru 0.00273 0.09036 -2.43117 48 Ru 0.01577 0.06386 -0.16841 49 Ru -0.00877 0.05960 -0.24311 50 Ru -0.00752 -0.00092 0.00853 51 Ru -0.00996 -0.00199 0.01848 52 Ru 0.01605 0.02231 0.01308 53 Ru -0.02551 -0.01111 0.00133 54 Ru 0.00028 -0.00691 1.64539 55 Ru 0.00273 -0.03239 -2.34008 56 Ru 0.00503 -0.10434 0.11032 57 Ru -0.00615 -0.01197 -0.20760 58 Ru -0.00539 -0.01141 -0.00466 59 Ru -0.00437 -0.01144 -0.00460 60 Ru 0.00018 0.00808 1.65961 61 Ru 0.00284 -0.03291 -2.39663 62 Ru 0.00449 0.21998 0.29894 63 Ru -0.00784 -0.07119 -0.23284 64 Ru -0.00429 -0.00281 0.00302 65 Ru -0.00857 0.00770 0.00075 66 Ru -0.00070 -0.00185 0.01021 67 O -0.00893 -0.00283 0.00161 68 O -0.01425 -0.02144 -0.00880 69 Ti 0.01310 -0.01889 -0.00615 70 Ti -0.01848 0.00282 -0.01795 71 Ti 0.01914 -0.01197 -0.01389 72 O -0.01789 0.00566 -0.01122 73 O -0.00105 0.00434 -0.05627 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207249 0.015398 20.123957 ( 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 0.010382 0.028681 23.412528 ( 0.0000, 0.0000, 0.0000) 9 O 3.207667 0.039756 22.798848 ( 0.0000, 0.0000, 0.0000) 10 O 1.246137 1.543011 21.418068 ( 0.0000, 0.0000, 0.0000) 11 O 5.163065 1.544096 21.417134 ( 0.0000, 0.0000, 0.0000) 12 O 0.010825 0.048591 25.743400 ( 0.0000, 0.0000, 0.0000) 13 O 4.428607 1.625136 24.828223 ( 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 3.201087 3.086019 20.168687 ( 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 0.009771 3.015042 23.380139 ( 0.0000, 0.0000, 0.0000) 23 O 3.203981 3.104651 22.529080 ( 0.0000, 0.0000, 0.0000) 24 O 1.241150 4.678591 21.433959 ( 0.0000, 0.0000, 0.0000) 25 O 5.168853 4.678820 21.439071 ( 0.0000, 0.0000, 0.0000) 26 O 0.013399 3.157010 25.984841 ( 0.0000, 0.0000, 0.0000) 27 O 4.453327 4.833134 24.817163 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201287 6.241841 20.170594 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.011901 6.353411 23.418154 ( 0.0000, 0.0000, 0.0000) 37 O 3.207102 6.237412 22.632793 ( 0.0000, 0.0000, 0.0000) 38 O 1.255209 7.796153 21.422241 ( 0.0000, 0.0000, 0.0000) 39 O 5.154533 7.794616 21.424431 ( 0.0000, 0.0000, 0.0000) 40 O 0.008598 6.351686 26.074990 ( 0.0000, 0.0000, 0.0000) 41 O 4.422816 7.785594 24.797282 ( 0.0000, 0.0000, 0.0000) 42 O 1.998318 7.793170 24.785630 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.007418 0.007843 21.446135 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.205790 1.515355 21.478647 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.213229 0.079425 25.050348 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.011437 1.624781 24.721410 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.007264 3.104243 21.465419 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205361 4.636440 21.383028 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008951 6.241720 21.469044 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.206862 7.870247 21.428013 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.010085 7.791781 24.749268 ( 0.0000, 0.0000, 0.0000) 67 O 3.215616 -0.013427 26.726895 ( 0.0000, 0.0000, 0.0000) 68 O 1.990593 1.619869 24.830930 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.202640 6.215837 24.461146 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.200402 3.266195 25.323117 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.005188 4.773756 25.148684 ( 0.0000, 0.0000, 0.0000) 72 O 3.215211 3.249121 26.955201 ( 0.0000, 0.0000, 0.0000) 73 O 1.948657 4.829194 24.817898 ( 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 21:02:38 -2.92 +inf -537.891253 3 1 iter: 2 21:03:32 -3.46 -3.18 -538.248779 3 1 iter: 3 21:04:26 -3.80 -2.35 -537.891287 3 1 iter: 4 21:05:21 -4.66 -3.34 -537.892027 3 1 iter: 5 21:06:16 -5.03 -3.62 -537.891207 3 1 iter: 6 21:07:10 -5.14 -3.69 -537.889855 3 1 iter: 7 21:08:05 -5.41 -3.79 -537.890294 3 1 iter: 8 21:08:59 -5.63 -3.90 -537.890040 2 1 iter: 9 21:09:54 -5.61 -4.03 -537.889466 2 1 iter: 10 21:10:48 -5.80 -3.72 -537.890753 2 1 iter: 11 21:11:43 -6.05 -3.98 -537.889934 2 1 iter: 12 21:12:37 -6.46 -4.18 -537.889971 2 1 iter: 13 21:13:31 -6.61 -4.25 -537.890594 2 1 iter: 14 21:14:26 -6.82 -4.20 -537.890106 2 1 iter: 15 21:15:20 -7.25 -4.48 -537.890100 2 1 iter: 16 21:16:15 -7.26 -4.50 -537.890287 2 1 iter: 17 21:17:09 -7.45 -4.54 -537.890192 2 1 Converged after 17 iterations. Dipole moment: (-65.483543, -61.796457, -0.514095) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.575326 Potential: -583.020272 External: +0.000000 XC: -395.632761 Entropy (-ST): -1.538236 Local: +24.956633 -------------------------- Free energy: -538.659310 Extrapolated: -537.890192 Dipole-layer corrected work functions: 5.686076, 7.245794 eV Fermi level: -6.46593 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57376 0.49744 0 335 -6.48178 0.35968 0 336 -6.43851 0.28791 0 337 -6.41010 0.24261 1 334 -6.57208 0.49531 1 335 -6.49282 0.37787 1 336 -6.45916 0.32205 1 337 -6.40893 0.24081 Gap: 0.023 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00074 0.00797 -0.30822 1 O -0.00503 -0.03318 0.53423 2 O -0.45206 -0.00624 -0.65768 3 O 0.45135 -0.00601 -0.65846 4 O -0.00687 -0.00626 -0.00483 5 O 0.01418 -0.02673 0.41193 6 O 0.02767 0.03687 -0.09782 7 O -0.02315 0.03084 -0.08147 8 O -0.00649 -0.02294 -0.01664 9 O 0.00525 0.00331 -0.00519 10 O -0.00189 0.00735 -0.00755 11 O 0.00099 0.00794 0.00173 12 O 0.01085 0.01051 0.00485 13 O -0.03602 -0.00405 0.00834 14 O 0.00093 -0.01939 -0.36016 15 O -0.00088 0.00885 0.53118 16 O -0.44700 0.00617 -0.65471 17 O 0.44676 0.00616 -0.65525 18 O 0.00371 0.00485 -0.00544 19 O 0.01348 0.02325 0.56050 20 O -0.05558 0.01511 -0.00757 21 O 0.05735 0.01593 -0.00048 22 O -0.02248 -0.00390 0.00479 23 O 0.00512 -0.03411 0.00855 24 O -0.01526 -0.00358 -0.00377 25 O -0.00261 -0.01149 -0.01634 26 O -0.01589 -0.00635 -0.00685 27 O 0.01289 -0.03734 0.01562 28 O 0.00071 0.01528 -0.36744 29 O -0.00061 -0.03483 0.42852 30 O -0.45519 0.00151 -0.66714 31 O 0.45451 0.00122 -0.66802 32 O 0.00754 0.00543 -0.01046 33 O 0.01553 0.07848 0.65205 34 O 0.03027 -0.03727 -0.10152 35 O -0.02616 -0.03229 -0.08635 36 O 0.00118 -0.02029 0.00926 37 O 0.02180 -0.00661 0.00795 38 O 0.01215 0.01403 -0.01358 39 O -0.01605 0.01410 -0.00890 40 O 0.02020 0.01687 -0.01956 41 O -0.00783 0.01368 -0.00696 42 O -0.01052 0.00709 0.01382 43 O -0.00002 -0.01265 1.46920 44 O -0.00071 -0.00451 1.39797 45 O -0.00044 -0.00063 1.41081 46 Ru 0.00026 -0.00235 1.63195 47 Ru 0.00253 0.09099 -2.43478 48 Ru 0.01607 0.06322 -0.16096 49 Ru -0.00836 0.06405 -0.24727 50 Ru -0.01076 -0.00901 0.02757 51 Ru -0.01313 -0.01069 0.01995 52 Ru -0.03745 -0.02573 0.04097 53 Ru -0.00510 -0.01509 0.00794 54 Ru 0.00026 -0.00760 1.64429 55 Ru 0.00193 -0.03327 -2.34277 56 Ru 0.00319 -0.10859 0.10875 57 Ru -0.00514 -0.01041 -0.20839 58 Ru -0.00775 0.00118 -0.00988 59 Ru -0.01283 0.01602 -0.01286 60 Ru 0.00009 0.00782 1.65810 61 Ru 0.00240 -0.03261 -2.39886 62 Ru 0.00187 0.21932 0.29589 63 Ru -0.00793 -0.07256 -0.23574 64 Ru -0.03096 0.00256 -0.01731 65 Ru -0.02470 -0.00287 -0.00059 66 Ru 0.01065 0.00836 0.00186 67 O 0.00714 0.02068 -0.07679 68 O -0.01208 -0.00087 0.02871 69 Ti -0.04673 -0.03249 0.00242 70 Ti 0.01794 0.00069 -0.01678 71 Ti -0.03693 -0.02091 -0.00155 72 O -0.02418 0.00554 -0.03205 73 O 0.05922 0.04528 0.01388 System changes: positions Initializing position-dependent things. Density initialized from wave functions ORu O O OTi O TiTiO O O ORu O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.207239 0.015851 20.123609 ( 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 0.010665 0.028394 23.412666 ( 0.0000, 0.0000, 0.0000) 9 O 3.207963 0.040273 22.798675 ( 0.0000, 0.0000, 0.0000) 10 O 1.246497 1.543585 21.417372 ( 0.0000, 0.0000, 0.0000) 11 O 5.163721 1.544441 21.417827 ( 0.0000, 0.0000, 0.0000) 12 O 0.011418 0.049152 25.743731 ( 0.0000, 0.0000, 0.0000) 13 O 4.428338 1.624197 24.829507 ( 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 3.201632 3.086761 20.168532 ( 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 0.009507 3.014801 23.380340 ( 0.0000, 0.0000, 0.0000) 23 O 3.204468 3.104140 22.529315 ( 0.0000, 0.0000, 0.0000) 24 O 1.241358 4.679045 21.433169 ( 0.0000, 0.0000, 0.0000) 25 O 5.169279 4.678684 21.438312 ( 0.0000, 0.0000, 0.0000) 26 O 0.012562 3.157519 25.984833 ( 0.0000, 0.0000, 0.0000) 27 O 4.454832 4.832838 24.816510 ( 0.0000, 0.0000, 0.0000) 28 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 29 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 30 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 31 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 3.201864 6.242400 20.170517 ( 0.0000, 0.0000, 0.0000) 33 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 34 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 35 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 0.012820 6.352596 23.418448 ( 0.0000, 0.0000, 0.0000) 37 O 3.208796 6.237672 22.633167 ( 0.0000, 0.0000, 0.0000) 38 O 1.255744 7.796781 21.421923 ( 0.0000, 0.0000, 0.0000) 39 O 5.154269 7.795511 21.424189 ( 0.0000, 0.0000, 0.0000) 40 O 0.010838 6.352571 26.074917 ( 0.0000, 0.0000, 0.0000) 41 O 4.422910 7.785441 24.797275 ( 0.0000, 0.0000, 0.0000) 42 O 1.998130 7.793268 24.786180 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.007641 0.007969 21.446822 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.206128 1.515624 21.478603 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.212583 0.078628 25.049854 ( 0.0000, 0.0000, 0.0000) 53 Ru 0.011739 1.625027 24.722068 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.007631 3.104618 21.465215 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.205513 4.637091 21.382957 ( 0.0000, 0.0000, 0.0000) 60 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 63 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.008579 6.242212 21.468448 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.206646 7.870521 21.427873 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.010105 7.792202 24.749198 ( 0.0000, 0.0000, 0.0000) 67 O 3.215916 -0.012799 26.725407 ( 0.0000, 0.0000, 0.0000) 68 O 1.990602 1.620437 24.832461 ( 0.0000, 0.0000, 0.0000) 69 Ti 3.200991 6.215215 24.461471 ( 0.0000, 0.0000, 0.0000) 70 Ti 3.202633 3.265834 25.323097 ( 0.0000, 0.0000, 0.0000) 71 Ti 0.004517 4.774354 25.148842 ( 0.0000, 0.0000, 0.0000) 72 O 3.216435 3.248446 26.954774 ( 0.0000, 0.0000, 0.0000) 73 O 1.950793 4.829823 24.820758 ( 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 21:19:13 -3.79 +inf -537.906485 3 1 iter: 2 21:20:07 -3.53 -3.13 -538.512334 3 1 iter: 3 21:21:02 -3.68 -2.18 -537.895399 3 1 iter: 4 21:21:56 -4.59 -3.47 -537.891939 2 1 iter: 5 21:22:51 -5.21 -3.97 -537.890660 3 1 iter: 6 21:23:45 -5.53 -4.04 -537.890884 3 1 iter: 7 21:24:40 -6.14 -4.16 -537.890530 2 1 iter: 8 21:25:34 -6.20 -4.14 -537.890881 2 1 iter: 9 21:26:29 -6.33 -4.21 -537.890643 2 1 iter: 10 21:27:23 -6.44 -4.44 -537.890705 2 1 iter: 11 21:28:18 -6.81 -4.53 -537.890717 2 1 iter: 12 21:29:12 -6.86 -4.49 -537.890852 2 1 iter: 13 21:30:07 -6.93 -4.43 -537.890224 2 1 iter: 14 21:31:01 -6.90 -4.09 -537.890738 2 1 iter: 15 21:31:55 -7.36 -4.67 -537.890716 2 1 iter: 16 21:32:50 -7.74 -4.75 -537.890697 2 1 Converged after 16 iterations. Dipole moment: (-65.640196, -61.897608, -0.513289) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +416.723846 Potential: -583.141695 External: +0.000000 XC: -395.661634 Entropy (-ST): -1.537996 Local: +24.957784 -------------------------- Free energy: -538.659695 Extrapolated: -537.890697 Dipole-layer corrected work functions: 5.685715, 7.242990 eV Fermi level: -6.46435 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.57240 0.49772 0 335 -6.48038 0.35999 0 336 -6.43654 0.28728 0 337 -6.40846 0.24254 1 334 -6.57063 0.49548 1 335 -6.49146 0.37824 1 336 -6.45775 0.32233 1 337 -6.40745 0.24097 Gap: 0.022 eV Transition (v -> c): (s=0, k=0, n=335, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=336, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00081 0.00852 -0.30747 1 O -0.00497 -0.03410 0.53491 2 O -0.45198 -0.00635 -0.65726 3 O 0.45137 -0.00617 -0.65802 4 O -0.00392 -0.00831 0.00317 5 O 0.01409 -0.02556 0.41821 6 O 0.02769 0.03730 -0.09756 7 O -0.02333 0.03215 -0.08149 8 O -0.00421 -0.00877 -0.00785 9 O -0.00250 -0.00206 -0.00307 10 O -0.00834 0.00045 0.00325 11 O -0.00402 0.00316 -0.00641 12 O 0.00573 0.00132 -0.00026 13 O -0.02049 -0.00705 -0.01117 14 O 0.00087 -0.01952 -0.35826 15 O -0.00127 0.00948 0.53220 16 O -0.44694 0.00676 -0.65428 17 O 0.44667 0.00680 -0.65485 18 O -0.00209 -0.00014 0.00080 19 O 0.01458 0.02366 0.55683 20 O -0.05528 0.01627 -0.00850 21 O 0.05747 0.01677 0.00031 22 O -0.01168 0.00384 0.00266 23 O -0.00068 -0.01089 0.00320 24 O -0.01118 -0.00270 0.00664 25 O -0.00857 -0.00347 -0.00569 26 O -0.00596 -0.00585 -0.00384 27 O -0.00655 -0.02131 0.02100 28 O 0.00071 0.01591 -0.36626 29 O -0.00104 -0.03444 0.42942 30 O -0.45510 0.00102 -0.66663 31 O 0.45440 0.00072 -0.66756 32 O -0.00074 0.00202 -0.00879 33 O 0.01403 0.08269 0.64651 34 O 0.03050 -0.03711 -0.10203 35 O -0.02626 -0.03257 -0.08596 36 O -0.00380 -0.00138 -0.00033 37 O 0.00422 -0.00423 0.00091 38 O -0.00013 0.00221 -0.00673 39 O -0.01079 0.00201 -0.00247 40 O -0.00735 0.00804 -0.01164 41 O -0.00932 0.00417 -0.00618 42 O -0.00629 0.00588 0.00323 43 O -0.00018 -0.01405 1.47095 44 O -0.00077 -0.00365 1.39982 45 O -0.00045 -0.00044 1.41213 46 Ru 0.00027 -0.00338 1.63286 47 Ru 0.00254 0.09044 -2.43073 48 Ru 0.01629 0.06248 -0.16530 49 Ru -0.00852 0.06272 -0.24467 50 Ru -0.00530 -0.00375 0.01230 51 Ru -0.00990 -0.00911 0.01201 52 Ru -0.02074 -0.00754 -0.00349 53 Ru -0.01228 -0.01219 -0.00748 54 Ru 0.00028 -0.00679 1.64503 55 Ru 0.00223 -0.03222 -2.34017 56 Ru 0.00326 -0.10730 0.10822 57 Ru -0.00501 -0.01007 -0.20932 58 Ru -0.00287 -0.00067 -0.00040 59 Ru -0.01227 -0.00077 0.00404 60 Ru 0.00011 0.00814 1.65900 61 Ru 0.00259 -0.03324 -2.39672 62 Ru 0.00218 0.21962 0.29578 63 Ru -0.00752 -0.07304 -0.23441 64 Ru -0.01449 0.00802 0.00242 65 Ru -0.01574 0.00205 0.00262 66 Ru -0.00123 0.00153 0.00333 67 O -0.00143 0.00594 -0.00706 68 O -0.00893 -0.00610 0.00925 69 Ti 0.00206 -0.01276 -0.00650 70 Ti 0.00030 0.00342 -0.03667 71 Ti -0.00425 -0.01715 -0.00702 72 O -0.02535 0.00748 -0.00645 73 O 0.01637 0.01250 -0.01893 Writing to Ti-BCD8-re-re-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.372 2.372 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 299.300 299.300 1.3% || Hamiltonian: 11.771 0.003 0.0% | Atomic: 1.529 0.019 0.0% | XC Correction: 1.510 1.510 0.0% | Calculate atomic Hamiltonians: 0.183 0.183 0.0% | Communicate: 4.947 4.947 0.0% | Hartree integrate/restrict: 0.101 0.101 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.161 1.191 0.0% | Communicate bwd 0: 0.361 0.361 0.0% | Communicate bwd 1: 0.396 0.396 0.0% | Communicate fwd 0: 0.351 0.351 0.0% | Communicate fwd 1: 0.434 0.434 0.0% | fft: 0.199 0.199 0.0% | fft2: 0.229 0.229 0.0% | XC 3D grid: 1.836 1.836 0.0% | vbar: 0.011 0.011 0.0% | LCAO initialization: 47.897 4.426 0.0% | LCAO eigensolver: 23.128 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.396 6.396 0.0% | Orbital Layouts: 16.632 16.632 0.1% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.078 0.078 0.0% | LCAO to grid: 17.269 17.269 0.1% | Set positions (LCAO WFS): 3.074 2.398 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: 0.335 0.335 0.0% | mktci: 0.334 0.334 0.0% | Redistribute: 0.029 0.029 0.0% | SCF-cycle: 22023.111 0.961 0.0% | Davidson: 21634.304 3703.324 15.9% |-----| Apply hamiltonian: 536.603 536.603 2.3% || Subspace diag: 3135.545 0.238 0.0% | calc_h_matrix: 1276.837 830.148 3.6% || Apply hamiltonian: 446.689 446.689 1.9% || diagonalize: 178.104 178.104 0.8% | rotate_psi: 1680.366 1680.366 7.2% |--| calc. matrices: 8849.804 6029.519 25.8% |---------| Apply hamiltonian: 2820.285 2820.285 12.1% |----| diagonalize: 2062.257 2062.257 8.8% |---| rotate_psi: 3346.771 3346.771 14.3% |-----| Density: 48.136 0.013 0.0% | Atomic density matrices: 5.176 5.176 0.0% | Mix: 1.822 1.822 0.0% | Multipole moments: 0.619 0.619 0.0% | Pseudo density: 40.505 40.496 0.2% | Symmetrize density: 0.009 0.009 0.0% | Hamiltonian: 222.804 0.055 0.0% | Atomic: 29.270 0.361 0.0% | XC Correction: 28.909 28.909 0.1% | Calculate atomic Hamiltonians: 3.474 3.474 0.0% | Communicate: 92.795 92.795 0.4% | Hartree integrate/restrict: 1.823 1.823 0.0% | Poisson: 60.217 22.644 0.1% | Communicate bwd 0: 6.939 6.939 0.0% | Communicate bwd 1: 7.628 7.628 0.0% | Communicate fwd 0: 6.699 6.699 0.0% | Communicate fwd 1: 8.080 8.080 0.0% | fft: 3.873 3.873 0.0% | fft2: 4.355 4.355 0.0% | XC 3D grid: 34.962 34.962 0.1% | vbar: 0.209 0.209 0.0% | Orthonormalize: 116.907 0.024 0.0% | calc_s_matrix: 20.182 20.182 0.1% | inverse-cholesky: 53.793 53.793 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 42.904 42.904 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 947.907 947.907 4.1% |-| ------------------------------------------------------------------- Total: 23332.389 100.0% Memory usage: 501.86 MiB Date: Fri Jan 14 21:33:05 2022