___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node503.cluster Date: Tue Aug 22 13:12:19 2023 Arch: x86_64 Pid: 4878 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: -2762192.616910 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: 81.68 MiB Calculator: 227.55 MiB Density: 6.15 MiB Arrays: 1.56 MiB Localized functions: 4.01 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: 220.11 MiB Arrays psit_nG: 144.49 MiB Eigensolver: 74.54 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 411 Bands to converge: occupied states only Number of valence electrons: 678 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 411 bands from LCAO basis set O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197615 -0.008556 20.171923 ( 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 -0.007123 0.077586 23.309234 ( 0.0000, 0.0000, 0.0000) 9 O 3.200453 0.008956 22.713861 ( 0.0000, 0.0000, 0.0000) 10 O 1.252834 1.553230 21.375845 ( 0.0000, 0.0000, 0.0000) 11 O 5.142778 1.553090 21.372739 ( 0.0000, 0.0000, 0.0000) 12 O -0.001064 0.019067 25.794257 ( 0.0000, 0.0000, 0.0000) 13 O 4.417305 1.551444 24.663380 ( 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 3.198867 3.113625 20.172343 ( 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 -0.007830 3.026340 23.309310 ( 0.0000, 0.0000, 0.0000) 23 O 3.200870 3.093301 22.710369 ( 0.0000, 0.0000, 0.0000) 24 O 1.240911 4.671861 21.426203 ( 0.0000, 0.0000, 0.0000) 25 O 5.155048 4.672993 21.424672 ( 0.0000, 0.0000, 0.0000) 26 O 0.000161 3.082310 25.795151 ( 0.0000, 0.0000, 0.0000) 27 O 4.419931 4.647379 24.603701 ( 0.0000, 0.0000, 0.0000) 28 O 1.967500 4.647641 24.597955 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197363 6.216258 20.183235 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002929 6.216101 23.418527 ( 0.0000, 0.0000, 0.0000) 38 O 3.198091 6.215468 22.723404 ( 0.0000, 0.0000, 0.0000) 39 O 1.241551 7.760352 21.426522 ( 0.0000, 0.0000, 0.0000) 40 O 5.154773 7.759607 21.425025 ( 0.0000, 0.0000, 0.0000) 41 O -0.002243 6.214141 25.957961 ( 0.0000, 0.0000, 0.0000) 42 O 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 43 O 1.969562 7.780127 24.604935 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 69 O 3.184543 6.194846 26.502006 ( 0.0000, 0.0000, 0.0000) 70 O 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 71 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 72 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002060 4.718394 24.866552 ( 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 13:14:15 +0.47 +inf -735.707568 3 1 iter: 2 13:15:10 +1.91 -1.02 -1928.818745 36 1 iter: 3 13:16:06 +0.24 -0.64 -598.230210 39 1 iter: 4 13:17:02 +1.02 -1.10 -602.995520 36 1 iter: 5 13:17:58 +1.03 -1.16 -616.845554 4 1 iter: 6 13:18:54 +0.59 -1.20 -608.571252 38 1 iter: 7 13:19:51 -0.24 -1.20 -562.917574 4 1 iter: 8 13:20:46 -0.70 -1.31 -632.893322 3 1 iter: 9 13:21:43 -0.39 -1.21 -560.451918 3 1 iter: 10 13:22:39 -1.05 -1.33 -553.525263 36 1 iter: 11 13:23:35 -1.07 -1.39 -550.008461 3 1 iter: 12 13:24:31 -1.10 -1.44 -547.440575 38 1 iter: 13 13:25:27 -1.51 -1.51 -546.204776 37 1 iter: 14 13:26:23 -1.65 -1.52 -543.944706 4 1 iter: 15 13:27:19 -1.58 -1.58 -544.520761 4 1 iter: 16 13:28:14 -1.48 -1.60 -549.797150 4 1 iter: 17 13:29:10 -1.81 -1.51 -543.724748 3 1 iter: 18 13:30:06 -1.97 -1.70 -543.736192 4 1 iter: 19 13:31:02 -1.99 -1.80 -549.605915 3 1 iter: 20 13:31:58 -2.08 -1.67 -543.592092 3 1 iter: 21 13:32:54 -2.34 -1.98 -543.394924 3 1 iter: 22 13:33:50 -2.43 -2.22 -543.339536 3 1 iter: 23 13:34:46 -3.15 -2.16 -543.007022 3 1 iter: 24 13:35:43 -3.25 -2.49 -542.935705 3 1 iter: 25 13:36:39 -3.32 -2.57 -542.946712 3 1 iter: 26 13:37:34 -3.46 -2.52 -542.900598 3 1 iter: 27 13:38:31 -3.49 -2.66 -542.926937 3 1 iter: 28 13:39:26 -3.73 -2.72 -542.896261 3 1 iter: 29 13:40:22 -3.92 -2.80 -542.898358 3 1 iter: 30 13:41:18 -3.93 -2.92 -542.904426 3 1 iter: 31 13:42:14 -4.05 -2.96 -542.896708 3 1 iter: 32 13:43:10 -4.38 -3.09 -542.894621 3 1 iter: 33 13:44:06 -4.97 -3.13 -542.904883 3 1 iter: 34 13:45:01 -5.16 -3.08 -542.898400 3 1 iter: 35 13:45:57 -4.85 -3.16 -542.895972 3 1 iter: 36 13:46:53 -5.08 -3.19 -542.899242 2 1 iter: 37 13:47:49 -5.17 -3.26 -542.898967 2 1 iter: 38 13:48:45 -5.27 -3.37 -542.893165 3 1 iter: 39 13:49:41 -5.35 -3.33 -542.899952 3 1 iter: 40 13:50:36 -5.35 -3.45 -542.898539 3 1 iter: 41 13:51:32 -5.81 -3.83 -542.897722 2 1 iter: 42 13:52:28 -5.93 -3.98 -542.898359 2 1 iter: 43 13:53:24 -6.22 -4.07 -542.898542 2 1 iter: 44 13:54:20 -6.45 -4.09 -542.895992 3 1 iter: 45 13:55:16 -6.61 -4.14 -542.897589 3 1 iter: 46 13:56:12 -6.68 -4.19 -542.898096 2 1 iter: 47 13:57:09 -6.96 -4.13 -542.897674 2 1 iter: 48 13:58:04 -6.68 -4.35 -542.897106 2 1 iter: 49 13:59:00 -7.16 -4.54 -542.897800 2 1 iter: 50 13:59:56 -7.07 -4.40 -542.897348 2 1 iter: 51 14:00:51 -7.38 -4.70 -542.897515 2 1 iter: 52 14:01:47 -7.63 -4.77 -542.897489 2 1 Converged after 52 iterations. Dipole moment: (-57.567469, -54.646204, -0.477553) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.252162 Potential: -599.287575 External: +0.000000 XC: -399.563632 Entropy (-ST): -1.702411 Local: +25.552762 -------------------------- Free energy: -543.748695 Extrapolated: -542.897489 Dipole-layer corrected work functions: 5.690571, 7.139424 eV Fermi level: -6.41500 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.53019 0.50657 0 338 -6.48706 0.44850 0 339 -6.46119 0.40898 0 340 -6.39321 0.29716 1 337 -6.49811 0.46439 1 338 -6.41780 0.33800 1 339 -6.39371 0.29799 1 340 -6.35376 0.23435 No gap Forces in eV/Ang: 0 O 0.00035 -0.01412 -0.36230 1 O 0.00026 0.00192 0.46334 2 O -0.45626 0.00004 -0.66316 3 O 0.45611 0.00001 -0.66322 4 O 0.00086 -0.00614 0.01334 5 O 0.00498 -0.04792 0.19275 6 O -0.04023 -0.00167 -0.03704 7 O 0.04128 -0.00077 -0.03344 8 O -0.01574 -0.57544 -0.55840 9 O -0.00262 -0.03228 -0.00674 10 O -0.01918 0.00025 -0.01480 11 O 0.01641 -0.00099 -0.01753 12 O -0.00178 -0.56874 -0.37444 13 O -0.71104 0.00597 -0.23511 14 O 0.00034 0.01302 -0.36204 15 O -0.00052 -0.00085 0.46239 16 O -0.45586 0.00020 -0.66343 17 O 0.45566 0.00034 -0.66347 18 O -0.00395 0.00878 0.02299 19 O 0.00488 0.04213 0.19255 20 O -0.03830 0.00687 -0.04133 21 O 0.03843 0.00563 -0.03979 22 O -0.01200 0.56349 -0.53572 23 O -0.00325 0.03253 -0.00860 24 O -0.08792 -0.08871 0.01419 25 O 0.08629 -0.08962 0.00972 26 O -0.00101 0.57115 -0.37412 27 O -0.21011 0.06158 -0.07139 28 O 0.21983 0.05543 -0.07196 29 O 0.00042 -0.00007 -0.39141 30 O 0.00048 -0.00029 0.45865 31 O -0.45593 -0.00028 -0.66357 32 O 0.45578 -0.00040 -0.66358 33 O -0.00041 0.00293 -0.01519 34 O 0.00463 -0.00232 0.52221 35 O -0.03759 -0.00900 -0.04243 36 O 0.03739 -0.00863 -0.04219 37 O 0.00158 0.01042 -0.37280 38 O -0.00161 -0.00772 -0.03604 39 O -0.09301 0.08859 0.01179 40 O 0.08622 0.08924 0.00842 41 O -0.00250 -0.00808 0.04647 42 O -0.20247 -0.05302 -0.08994 43 O 0.20953 -0.05234 -0.08270 44 O 0.00002 -0.00397 1.40993 45 O 0.00010 0.00466 1.40878 46 O -0.00013 0.00056 1.40913 47 Ru 0.00028 -0.00249 1.62633 48 Ru 0.00032 0.00068 -2.36422 49 Ru -0.00078 -0.01436 0.39426 50 Ru -0.00462 0.00054 -0.40223 51 Ru 0.00169 -0.15147 0.16335 52 Ru 0.00341 0.00093 0.02221 53 Ru -0.00856 0.29451 0.46986 54 Ti 0.02204 0.00052 1.80098 55 Ru 0.00027 0.00232 1.62591 56 Ru 0.00022 -0.00557 -2.36032 57 Ru 0.00248 0.00403 0.39680 58 Ru -0.00289 0.04765 -0.30472 59 Ru 0.00272 0.15573 0.16471 60 Ru -0.00102 -0.02672 -0.06162 61 Ru -0.01158 -0.27664 0.47750 62 Ru 0.00023 0.00002 1.63572 63 Ru 0.00011 0.00474 -2.36217 64 Ru -0.00159 0.00007 0.47804 65 Ru -0.00251 -0.04704 -0.30494 66 Ru -0.00289 -0.00037 0.12955 67 Ru -0.00229 0.02886 -0.07140 68 Ru -0.00250 0.00887 0.21293 69 O -0.00884 0.01150 -0.14501 70 O 0.00625 0.05606 -0.31046 71 O -0.00415 -0.05946 -0.32320 72 O 0.71034 0.00271 -0.22638 73 Ti 0.00063 1.00028 0.26607 74 Ti -0.00904 -1.01226 0.26620 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197627 -0.008643 20.172114 ( 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 -0.007348 0.069365 23.301257 ( 0.0000, 0.0000, 0.0000) 9 O 3.200416 0.008495 22.713765 ( 0.0000, 0.0000, 0.0000) 10 O 1.252560 1.553233 21.375634 ( 0.0000, 0.0000, 0.0000) 11 O 5.143012 1.553076 21.372488 ( 0.0000, 0.0000, 0.0000) 12 O -0.001089 0.010942 25.788908 ( 0.0000, 0.0000, 0.0000) 13 O 4.407148 1.551530 24.660021 ( 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 3.198810 3.113751 20.172672 ( 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 -0.008001 3.034390 23.301657 ( 0.0000, 0.0000, 0.0000) 23 O 3.200824 3.093766 22.710247 ( 0.0000, 0.0000, 0.0000) 24 O 1.239655 4.670593 21.426406 ( 0.0000, 0.0000, 0.0000) 25 O 5.156281 4.671712 21.424811 ( 0.0000, 0.0000, 0.0000) 26 O 0.000147 3.090469 25.789806 ( 0.0000, 0.0000, 0.0000) 27 O 4.416930 4.648259 24.602681 ( 0.0000, 0.0000, 0.0000) 28 O 1.970640 4.648433 24.596927 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197357 6.216300 20.183018 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002906 6.216250 23.413201 ( 0.0000, 0.0000, 0.0000) 38 O 3.198068 6.215358 22.722889 ( 0.0000, 0.0000, 0.0000) 39 O 1.240222 7.761618 21.426690 ( 0.0000, 0.0000, 0.0000) 40 O 5.156005 7.760882 21.425145 ( 0.0000, 0.0000, 0.0000) 41 O -0.002278 6.214025 25.958625 ( 0.0000, 0.0000, 0.0000) 42 O 4.414362 7.778521 24.608774 ( 0.0000, 0.0000, 0.0000) 43 O 1.972555 7.779380 24.603754 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000041 0.002409 21.418983 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198418 1.551393 21.445623 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193633 -0.002163 24.866841 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.004167 1.550312 24.661756 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000158 3.103955 21.418946 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198605 4.657524 21.455009 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193816 3.104307 24.861224 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000511 6.216461 21.452896 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198693 7.774768 21.456573 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193374 6.213927 24.809744 ( 0.0000, 0.0000, 0.0000) 69 O 3.184417 6.195010 26.499934 ( 0.0000, 0.0000, 0.0000) 70 O 3.192580 3.118872 26.542411 ( 0.0000, 0.0000, 0.0000) 71 O 3.194041 -0.008169 26.547847 ( 0.0000, 0.0000, 0.0000) 72 O 1.980895 1.549099 24.641181 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002933 7.719929 24.870739 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002189 4.703933 24.870354 ( 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 14:03:59 -2.04 +inf -543.534826 3 1 iter: 2 14:04:55 -1.90 -2.28 -575.502785 33 1 iter: 3 14:05:51 -2.15 -1.42 -543.145921 4 1 iter: 4 14:06:47 -2.89 -2.67 -543.114531 3 1 iter: 5 14:07:43 -3.64 -2.65 -543.044323 3 1 iter: 6 14:08:39 -4.12 -2.82 -543.017008 3 1 iter: 7 14:09:35 -4.53 -2.80 -543.016363 3 1 iter: 8 14:10:31 -4.27 -2.87 -543.010959 2 1 iter: 9 14:11:27 -4.17 -3.18 -543.010079 3 1 iter: 10 14:12:23 -4.29 -3.20 -543.010359 2 1 iter: 11 14:13:19 -4.57 -3.27 -542.997708 3 1 iter: 12 14:14:14 -4.98 -3.39 -543.000304 3 1 iter: 13 14:15:10 -5.29 -3.53 -543.000225 3 1 iter: 14 14:16:06 -5.07 -3.41 -543.002865 3 1 iter: 15 14:17:02 -5.27 -3.73 -542.999295 3 1 iter: 16 14:17:58 -5.97 -3.93 -543.000504 2 1 iter: 17 14:18:54 -6.21 -4.11 -542.998957 2 1 iter: 18 14:19:50 -6.59 -4.11 -542.999403 2 1 iter: 19 14:20:46 -6.53 -4.16 -543.000085 2 1 iter: 20 14:21:42 -6.85 -4.22 -543.000588 2 1 iter: 21 14:22:38 -6.98 -4.37 -542.999538 2 1 iter: 22 14:23:33 -7.17 -4.47 -543.000103 2 1 iter: 23 14:24:29 -7.42 -4.56 -542.999890 2 1 Converged after 23 iterations. Dipole moment: (-57.550887, -53.628256, -0.443370) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.361323 Potential: -601.872314 External: +0.000000 XC: -400.144035 Entropy (-ST): -1.711948 Local: +25.511109 -------------------------- Free energy: -543.855864 Extrapolated: -542.999890 Dipole-layer corrected work functions: 5.689778, 7.034926 eV Fermi level: -6.36235 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.47493 0.50337 0 338 -6.43420 0.44818 0 339 -6.40995 0.41119 0 340 -6.34076 0.29749 1 337 -6.44524 0.46408 1 338 -6.36506 0.33784 1 339 -6.34054 0.29712 1 340 -6.30001 0.23267 No gap Forces in eV/Ang: 0 O 0.00035 -0.01228 -0.36448 1 O 0.00025 0.00143 0.46240 2 O -0.45695 0.00002 -0.66292 3 O 0.45680 -0.00001 -0.66297 4 O 0.00060 -0.00519 0.00418 5 O 0.00522 -0.05224 0.21261 6 O -0.03844 -0.00158 -0.03811 7 O 0.03948 -0.00072 -0.03453 8 O 0.00677 -0.37264 -0.13029 9 O -0.00329 -0.02913 -0.01179 10 O -0.02194 0.00068 -0.00564 11 O 0.02088 -0.00006 -0.00878 12 O 0.00411 -0.26988 -0.13842 13 O -0.29635 0.00818 -0.21514 14 O 0.00035 0.01125 -0.36429 15 O -0.00048 -0.00038 0.46155 16 O -0.45658 0.00047 -0.66306 17 O 0.45638 0.00062 -0.66310 18 O -0.00372 0.00798 0.01325 19 O 0.00514 0.04639 0.21286 20 O -0.03625 0.00652 -0.04227 21 O 0.03639 0.00527 -0.04077 22 O 0.00474 0.38292 -0.12170 23 O -0.00365 0.03017 -0.01278 24 O -0.04320 -0.06717 0.00430 25 O 0.04188 -0.06666 -0.00136 26 O -0.00048 0.23990 -0.11573 27 O -0.12939 0.00876 -0.02156 28 O 0.12806 0.00433 -0.02425 29 O 0.00043 -0.00014 -0.39209 30 O 0.00049 -0.00028 0.45683 31 O -0.45666 -0.00054 -0.66322 32 O 0.45649 -0.00067 -0.66323 33 O -0.00066 0.00226 -0.01651 34 O 0.00453 -0.00237 0.53076 35 O -0.03545 -0.00868 -0.04352 36 O 0.03527 -0.00827 -0.04324 37 O 0.00167 0.00847 -0.32488 38 O -0.00154 -0.00632 -0.03911 39 O -0.04756 0.06549 0.00203 40 O 0.04245 0.06503 -0.00276 41 O -0.00322 -0.00565 -0.11045 42 O -0.12617 -0.01118 -0.03263 43 O 0.12536 -0.00828 -0.02747 44 O 0.00001 -0.00386 1.41008 45 O 0.00010 0.00455 1.40888 46 O -0.00013 0.00055 1.40871 47 Ru 0.00027 -0.00231 1.63322 48 Ru 0.00032 0.00071 -2.36205 49 Ru -0.00073 -0.01397 0.39461 50 Ru -0.00474 0.00059 -0.40281 51 Ru 0.00036 -0.08744 0.01613 52 Ru 0.00292 0.00015 0.03202 53 Ru -0.00296 0.03782 -0.11307 54 Ti 0.01876 0.01311 1.24014 55 Ru 0.00027 0.00214 1.63285 56 Ru 0.00022 -0.00531 -2.35704 57 Ru 0.00233 0.00360 0.39800 58 Ru -0.00292 0.04569 -0.30675 59 Ru 0.00149 0.09034 0.01724 60 Ru -0.00069 -0.01939 -0.02764 61 Ru -0.00713 -0.02547 -0.10146 62 Ru 0.00024 0.00002 1.64139 63 Ru 0.00012 0.00445 -2.35894 64 Ru -0.00162 0.00023 0.47571 65 Ru -0.00255 -0.04512 -0.30717 66 Ru -0.00299 0.00024 0.17715 67 Ru -0.00181 0.02163 -0.03505 68 Ru 0.00038 0.01164 -0.06945 69 O -0.00434 0.00740 0.08352 70 O 0.00067 0.06676 0.18513 71 O 0.00252 -0.06002 0.20555 72 O 0.33703 0.01013 -0.19724 73 Ti -0.00082 0.42679 0.04806 74 Ti -0.00800 -0.47202 0.05096 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197647 -0.008805 20.172279 ( 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 -0.007236 0.057204 23.295514 ( 0.0000, 0.0000, 0.0000) 9 O 3.200319 0.007597 22.713428 ( 0.0000, 0.0000, 0.0000) 10 O 1.251905 1.553252 21.375424 ( 0.0000, 0.0000, 0.0000) 11 O 5.143627 1.553070 21.372185 ( 0.0000, 0.0000, 0.0000) 12 O -0.000989 0.001501 25.783720 ( 0.0000, 0.0000, 0.0000) 13 O 4.396419 1.551769 24.653406 ( 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 3.198696 3.113996 20.173114 ( 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 -0.007927 3.046770 23.296234 ( 0.0000, 0.0000, 0.0000) 23 O 3.200715 3.094692 22.709876 ( 0.0000, 0.0000, 0.0000) 24 O 1.238157 4.668464 21.426578 ( 0.0000, 0.0000, 0.0000) 25 O 5.157738 4.669593 21.424816 ( 0.0000, 0.0000, 0.0000) 26 O 0.000130 3.099136 25.785214 ( 0.0000, 0.0000, 0.0000) 27 O 4.412665 4.648745 24.601818 ( 0.0000, 0.0000, 0.0000) 28 O 1.974911 4.648778 24.595991 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197338 6.216371 20.182522 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002856 6.216516 23.403137 ( 0.0000, 0.0000, 0.0000) 38 O 3.198021 6.215160 22.721714 ( 0.0000, 0.0000, 0.0000) 39 O 1.238588 7.763703 21.426792 ( 0.0000, 0.0000, 0.0000) 40 O 5.157477 7.762958 21.425108 ( 0.0000, 0.0000, 0.0000) 41 O -0.002373 6.213844 25.955926 ( 0.0000, 0.0000, 0.0000) 42 O 4.410213 7.778007 24.607544 ( 0.0000, 0.0000, 0.0000) 43 O 1.976713 7.778944 24.602689 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000057 -0.000513 21.420087 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198509 1.551401 21.446554 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193520 0.000057 24.865841 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.003583 1.550658 24.701751 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000107 3.106970 21.420085 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198583 4.656905 21.454028 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193581 3.102485 24.860560 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000421 6.216466 21.458076 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198636 7.775455 21.455357 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193374 6.214269 24.808814 ( 0.0000, 0.0000, 0.0000) 69 O 3.184266 6.195252 26.501516 ( 0.0000, 0.0000, 0.0000) 70 O 3.192624 3.120855 26.545963 ( 0.0000, 0.0000, 0.0000) 71 O 3.194090 -0.009989 26.551881 ( 0.0000, 0.0000, 0.0000) 72 O 1.992686 1.549375 24.635071 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002952 7.735281 24.873108 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002436 4.687347 24.872800 ( 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 14:26:40 -1.89 +inf -543.333630 4 1 iter: 2 14:27:36 -1.77 -2.27 -575.164236 4 1 iter: 3 14:28:32 -2.08 -1.36 -543.682294 4 1 iter: 4 14:29:28 -2.70 -2.45 -543.370225 4 1 iter: 5 14:30:24 -2.96 -2.47 -543.158383 3 1 iter: 6 14:31:21 -3.40 -2.73 -543.078099 3 1 iter: 7 14:32:16 -3.68 -3.04 -543.056886 3 1 iter: 8 14:33:13 -4.13 -2.85 -543.107696 3 1 iter: 9 14:34:09 -4.01 -2.99 -543.091393 3 1 iter: 10 14:35:04 -4.26 -2.94 -543.059110 3 1 iter: 11 14:36:01 -4.23 -3.22 -543.048222 3 1 iter: 12 14:36:57 -4.41 -3.47 -543.048904 3 1 iter: 13 14:37:52 -4.64 -3.39 -543.044804 3 1 iter: 14 14:38:48 -4.96 -3.44 -543.047878 3 1 iter: 15 14:39:44 -5.25 -3.50 -543.060232 3 1 iter: 16 14:40:40 -5.39 -3.41 -543.049277 3 1 iter: 17 14:41:36 -5.94 -3.83 -543.051795 2 1 iter: 18 14:42:32 -6.04 -4.13 -543.052160 1 1 iter: 19 14:43:28 -6.19 -3.99 -543.050263 2 1 iter: 20 14:44:23 -6.48 -4.12 -543.051859 2 1 iter: 21 14:45:19 -6.76 -4.28 -543.050947 2 1 iter: 22 14:46:15 -6.91 -4.41 -543.050941 2 1 iter: 23 14:47:11 -7.07 -4.36 -543.050971 2 1 iter: 24 14:48:07 -7.36 -4.60 -543.051214 2 1 iter: 25 14:49:03 -7.61 -4.69 -543.051028 2 1 Converged after 25 iterations. Dipole moment: (-57.575197, -51.922567, -0.423628) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.899171 Potential: -602.258038 External: +0.000000 XC: -400.323486 Entropy (-ST): -1.723096 Local: +25.492873 -------------------------- Free energy: -543.912576 Extrapolated: -543.051028 Dipole-layer corrected work functions: 5.690657, 6.975909 eV Fermi level: -6.33328 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44328 0.50018 0 338 -6.40475 0.44762 0 339 -6.38356 0.41541 0 340 -6.31637 0.30522 1 337 -6.41575 0.46348 1 338 -6.33526 0.33662 1 339 -6.31030 0.29520 1 340 -6.26923 0.23008 No gap Forces in eV/Ang: 0 O 0.00034 -0.00964 -0.36816 1 O 0.00023 0.00062 0.46212 2 O -0.45727 0.00001 -0.66451 3 O 0.45712 -0.00001 -0.66455 4 O 0.00021 0.00075 -0.00356 5 O 0.00531 -0.05564 0.23014 6 O -0.03705 -0.00135 -0.03787 7 O 0.03802 -0.00058 -0.03445 8 O -0.00024 -0.11954 0.19548 9 O -0.00432 -0.02489 -0.00439 10 O -0.02805 0.00153 0.01161 11 O 0.02954 0.00157 0.00919 12 O 0.00507 0.12114 0.24936 13 O 0.15889 0.00413 -0.17487 14 O 0.00034 0.00880 -0.36807 15 O -0.00041 0.00047 0.46131 16 O -0.45715 0.00028 -0.66449 17 O 0.45697 0.00044 -0.66453 18 O -0.00329 0.00230 0.00363 19 O 0.00531 0.04999 0.23115 20 O -0.03481 0.00574 -0.04280 21 O 0.03493 0.00450 -0.04144 22 O 0.01675 0.13793 0.21928 23 O -0.00415 0.02814 -0.00663 24 O 0.02257 -0.03029 -0.01085 25 O -0.02434 -0.02781 -0.01789 26 O 0.00065 -0.10428 0.26459 27 O 0.01241 -0.01044 -0.00131 28 O -0.02356 -0.01399 -0.00070 29 O 0.00040 -0.00028 -0.39244 30 O 0.00050 -0.00030 0.45501 31 O -0.45722 -0.00034 -0.66467 32 O 0.45706 -0.00048 -0.66468 33 O -0.00112 0.00106 -0.00985 34 O 0.00440 -0.00235 0.55475 35 O -0.03379 -0.00801 -0.04436 36 O 0.03362 -0.00753 -0.04409 37 O 0.00031 0.00278 -0.19367 38 O -0.00128 -0.00299 -0.04262 39 O 0.02069 0.02498 -0.01384 40 O -0.02383 0.02370 -0.02003 41 O 0.00091 -0.00622 -0.27145 42 O 0.01140 -0.00268 0.00053 43 O -0.01976 0.00747 0.00545 44 O 0.00001 -0.00330 1.40800 45 O 0.00009 0.00405 1.40674 46 O -0.00012 0.00048 1.40634 47 Ru 0.00026 -0.00192 1.63639 48 Ru 0.00031 0.00079 -2.36518 49 Ru -0.00070 -0.01215 0.39517 50 Ru -0.00462 0.00074 -0.40970 51 Ru -0.00081 0.01490 -0.04020 52 Ru 0.00098 -0.00024 0.01053 53 Ru 0.01008 -0.13320 -0.01834 54 Ti 0.00472 -0.01654 0.45071 55 Ru 0.00027 0.00175 1.63611 56 Ru 0.00019 -0.00529 -2.35810 57 Ru 0.00201 0.00169 0.40036 58 Ru -0.00279 0.05417 -0.31095 59 Ru 0.00019 -0.01353 -0.04806 60 Ru -0.00091 0.00662 -0.01876 61 Ru 0.00596 0.14194 -0.03447 62 Ru 0.00024 0.00000 1.64285 63 Ru 0.00010 0.00433 -2.36008 64 Ru -0.00161 0.00049 0.47329 65 Ru -0.00240 -0.05395 -0.31168 66 Ru -0.00209 -0.00011 0.13309 67 Ru -0.00179 -0.00550 -0.02238 68 Ru 0.00014 0.00838 -0.00773 69 O -0.00849 0.00749 -0.00307 70 O 0.00315 0.05297 0.08508 71 O -0.00293 -0.05206 0.05597 72 O -0.13259 0.02605 -0.16637 73 Ti -0.00097 -0.18394 -0.21948 74 Ti -0.00249 0.18496 -0.23022 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197653 -0.008821 20.172262 ( 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 -0.007254 0.053070 23.297069 ( 0.0000, 0.0000, 0.0000) 9 O 3.200236 0.007055 22.713312 ( 0.0000, 0.0000, 0.0000) 10 O 1.251361 1.553279 21.375561 ( 0.0000, 0.0000, 0.0000) 11 O 5.144187 1.553093 21.372269 ( 0.0000, 0.0000, 0.0000) 12 O -0.000901 0.001469 25.786487 ( 0.0000, 0.0000, 0.0000) 13 O 4.396611 1.551870 24.649551 ( 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 3.198625 3.114073 20.173257 ( 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 -0.007675 3.051198 23.298236 ( 0.0000, 0.0000, 0.0000) 23 O 3.200632 3.095289 22.709718 ( 0.0000, 0.0000, 0.0000) 24 O 1.238208 4.667612 21.426448 ( 0.0000, 0.0000, 0.0000) 25 O 5.157651 4.668779 21.424550 ( 0.0000, 0.0000, 0.0000) 26 O 0.000137 3.099355 25.788285 ( 0.0000, 0.0000, 0.0000) 27 O 4.412059 4.648734 24.601588 ( 0.0000, 0.0000, 0.0000) 28 O 1.975357 4.648685 24.595762 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197318 6.216400 20.182289 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002843 6.216605 23.398390 ( 0.0000, 0.0000, 0.0000) 38 O 3.197993 6.215079 22.720856 ( 0.0000, 0.0000, 0.0000) 39 O 1.238587 7.764466 21.426604 ( 0.0000, 0.0000, 0.0000) 40 O 5.157399 7.763701 21.424802 ( 0.0000, 0.0000, 0.0000) 41 O -0.002373 6.213713 25.951428 ( 0.0000, 0.0000, 0.0000) 42 O 4.409616 7.777823 24.607273 ( 0.0000, 0.0000, 0.0000) 43 O 1.977190 7.778930 24.602526 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000049 -0.000840 21.419839 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198540 1.551399 21.446856 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193653 -0.001325 24.866216 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.003410 1.550434 24.716106 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000095 3.107335 21.419719 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198564 4.656899 21.453526 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193631 3.104076 24.860729 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000373 6.216464 21.460945 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198597 7.775489 21.454756 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193372 6.214452 24.808942 ( 0.0000, 0.0000, 0.0000) 69 O 3.184101 6.195415 26.501399 ( 0.0000, 0.0000, 0.0000) 70 O 3.192689 3.121995 26.547177 ( 0.0000, 0.0000, 0.0000) 71 O 3.194042 -0.011103 26.552666 ( 0.0000, 0.0000, 0.0000) 72 O 1.993021 1.549821 24.631418 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002968 7.735663 24.870333 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002517 4.686829 24.869864 ( 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 14:51:13 -2.89 +inf -543.052067 3 1 iter: 2 14:52:09 -3.57 -3.17 -543.120031 3 1 iter: 3 14:53:06 -4.05 -3.04 -543.064722 3 1 iter: 4 14:54:02 -4.51 -2.94 -543.073913 3 1 iter: 5 14:54:58 -4.83 -3.19 -543.065302 3 1 iter: 6 14:55:53 -4.90 -3.74 -543.060409 3 1 iter: 7 14:56:49 -5.12 -3.57 -543.064477 3 1 iter: 8 14:57:45 -5.44 -3.92 -543.065154 2 1 iter: 9 14:58:41 -5.56 -3.83 -543.062726 2 1 iter: 10 14:59:37 -5.50 -3.86 -543.063339 2 1 iter: 11 15:00:32 -5.97 -4.18 -543.063437 2 1 iter: 12 15:01:28 -6.39 -4.32 -543.064255 2 1 iter: 13 15:02:24 -6.67 -4.48 -543.063751 2 1 iter: 14 15:03:21 -6.92 -4.47 -543.063395 2 1 iter: 15 15:04:16 -7.01 -4.37 -543.064125 2 1 iter: 16 15:05:12 -7.28 -4.52 -543.063649 2 1 iter: 17 15:06:08 -7.56 -4.70 -543.063418 2 1 Converged after 17 iterations. Dipole moment: (-57.595791, -51.432797, -0.419664) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +434.505422 Potential: -601.928234 External: +0.000000 XC: -400.269475 Entropy (-ST): -1.726657 Local: +25.492198 -------------------------- Free energy: -543.926746 Extrapolated: -543.063418 Dipole-layer corrected work functions: 5.690614, 6.963839 eV Fermi level: -6.32723 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43635 0.49908 0 338 -6.39848 0.44731 0 339 -6.37874 0.41734 0 340 -6.31085 0.30610 1 337 -6.40949 0.46319 1 338 -6.32896 0.33622 1 339 -6.30375 0.29438 1 340 -6.26327 0.23023 No gap Forces in eV/Ang: 0 O 0.00032 -0.00940 -0.36955 1 O 0.00023 0.00019 0.46203 2 O -0.45775 0.00001 -0.66351 3 O 0.45760 -0.00002 -0.66354 4 O 0.00010 0.00331 -0.00419 5 O 0.00538 -0.05538 0.23160 6 O -0.03676 -0.00119 -0.03724 7 O 0.03770 -0.00049 -0.03393 8 O -0.01106 -0.11939 0.17198 9 O -0.00435 -0.02547 -0.01083 10 O -0.02849 0.00142 0.02139 11 O 0.02955 0.00212 0.01977 12 O 0.00550 0.06933 0.25134 13 O 0.14131 -0.00258 -0.13261 14 O 0.00034 0.00858 -0.36948 15 O -0.00036 0.00090 0.46124 16 O -0.45787 0.00013 -0.66346 17 O 0.45769 0.00028 -0.66350 18 O -0.00306 -0.00064 0.00178 19 O 0.00523 0.04979 0.23208 20 O -0.03485 0.00556 -0.04337 21 O 0.03495 0.00436 -0.04211 22 O 0.00184 0.11818 0.18386 23 O -0.00366 0.02972 -0.01334 24 O 0.02587 -0.02234 -0.01700 25 O -0.02781 -0.01974 -0.02374 26 O 0.00033 -0.06049 0.27083 27 O 0.03494 0.00673 0.00412 28 O -0.04333 0.00286 0.00607 29 O 0.00038 -0.00031 -0.39242 30 O 0.00050 -0.00028 0.45329 31 O -0.45792 -0.00019 -0.66365 32 O 0.45777 -0.00033 -0.66365 33 O -0.00134 0.00065 -0.01252 34 O 0.00444 -0.00253 0.55921 35 O -0.03375 -0.00792 -0.04514 36 O 0.03359 -0.00740 -0.04487 37 O 0.00373 0.00304 -0.13815 38 O -0.00126 -0.00186 -0.03337 39 O 0.02543 0.01641 -0.01997 40 O -0.02834 0.01502 -0.02608 41 O 0.00759 -0.00161 -0.24052 42 O 0.03603 -0.01537 0.00801 43 O -0.04259 -0.00509 0.01269 44 O 0.00003 -0.00356 1.40759 45 O 0.00010 0.00432 1.40630 46 O -0.00010 0.00045 1.40599 47 Ru 0.00026 -0.00227 1.63921 48 Ru 0.00029 0.00077 -2.36454 49 Ru -0.00068 -0.01094 0.39430 50 Ru -0.00451 0.00044 -0.41204 51 Ru -0.00107 0.03011 0.02305 52 Ru -0.00005 -0.00087 0.00911 53 Ru 0.00838 -0.04927 -0.05062 54 Ti 0.00469 -0.01221 0.31364 55 Ru 0.00026 0.00207 1.63894 56 Ru 0.00016 -0.00503 -2.35755 57 Ru 0.00182 0.00053 0.40044 58 Ru -0.00268 0.06224 -0.31078 59 Ru -0.00017 -0.02992 0.02414 60 Ru -0.00139 0.00830 -0.01797 61 Ru 0.00731 0.06219 -0.03619 62 Ru 0.00023 0.00003 1.64572 63 Ru 0.00007 0.00407 -2.35963 64 Ru -0.00160 0.00058 0.47101 65 Ru -0.00234 -0.06175 -0.31144 66 Ru -0.00126 -0.00043 0.01231 67 Ru -0.00203 -0.00625 -0.01990 68 Ru -0.00273 0.00155 -0.04295 69 O -0.00836 0.00663 0.02123 70 O 0.00305 0.04767 0.05221 71 O -0.00293 -0.04949 0.04805 72 O -0.12103 0.02189 -0.13653 73 Ti -0.00040 -0.14333 -0.22622 74 Ti -0.00112 0.13588 -0.23205 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197670 -0.008741 20.172145 ( 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 -0.007794 0.039924 23.302760 ( 0.0000, 0.0000, 0.0000) 9 O 3.199947 0.005193 22.712644 ( 0.0000, 0.0000, 0.0000) 10 O 1.249460 1.553368 21.376524 ( 0.0000, 0.0000, 0.0000) 11 O 5.146128 1.553200 21.373089 ( 0.0000, 0.0000, 0.0000) 12 O -0.000573 0.000544 25.797444 ( 0.0000, 0.0000, 0.0000) 13 O 4.398290 1.551905 24.638399 ( 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 3.198396 3.114188 20.173622 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007421 3.064525 23.304957 ( 0.0000, 0.0000, 0.0000) 23 O 3.200370 3.097390 22.708892 ( 0.0000, 0.0000, 0.0000) 24 O 1.238776 4.665189 21.425676 ( 0.0000, 0.0000, 0.0000) 25 O 5.156955 4.666501 21.423320 ( 0.0000, 0.0000, 0.0000) 26 O 0.000150 3.100671 25.800474 ( 0.0000, 0.0000, 0.0000) 27 O 4.411503 4.649345 24.601155 ( 0.0000, 0.0000, 0.0000) 28 O 1.975450 4.649009 24.595399 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197237 6.216477 20.181391 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002651 6.216903 23.385084 ( 0.0000, 0.0000, 0.0000) 38 O 3.197899 6.214864 22.718323 ( 0.0000, 0.0000, 0.0000) 39 O 1.239048 7.766546 21.425630 ( 0.0000, 0.0000, 0.0000) 40 O 5.156690 7.765703 21.423422 ( 0.0000, 0.0000, 0.0000) 41 O -0.002064 6.213471 25.936784 ( 0.0000, 0.0000, 0.0000) 42 O 4.409167 7.776696 24.606839 ( 0.0000, 0.0000, 0.0000) 43 O 1.977280 7.778414 24.602445 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000004 -0.000903 21.421483 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198593 1.551365 21.447772 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194077 -0.003094 24.865751 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002866 1.549787 24.756097 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000072 3.107472 21.421330 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198480 4.657041 21.451906 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193906 3.106732 24.860839 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000251 6.216443 21.465290 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198457 7.775483 21.452889 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193239 6.214768 24.807711 ( 0.0000, 0.0000, 0.0000) 69 O 3.183537 6.195930 26.502051 ( 0.0000, 0.0000, 0.0000) 70 O 3.192907 3.125626 26.550067 ( 0.0000, 0.0000, 0.0000) 71 O 3.193869 -0.014774 26.555084 ( 0.0000, 0.0000, 0.0000) 72 O 1.992878 1.551213 24.620388 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003000 7.736338 24.859519 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002713 4.685419 24.858679 ( 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 15:08:20 -1.99 +inf -543.125507 3 1 iter: 2 15:09:15 -2.36 -2.55 -546.876880 34 1 iter: 3 15:10:11 -2.54 -1.83 -544.099276 3 1 iter: 4 15:11:07 -3.06 -2.12 -543.220180 4 1 iter: 5 15:12:03 -3.57 -2.66 -543.143611 2 1 iter: 6 15:12:59 -3.87 -3.00 -543.091533 3 1 iter: 7 15:13:54 -4.34 -3.11 -543.097164 3 1 iter: 8 15:14:50 -4.27 -3.30 -543.093630 2 1 iter: 9 15:15:46 -4.46 -3.38 -543.091663 3 1 iter: 10 15:16:42 -4.63 -3.30 -543.095865 3 1 iter: 11 15:17:38 -4.84 -3.33 -543.096140 3 1 iter: 12 15:18:34 -4.93 -3.46 -543.081423 3 1 iter: 13 15:19:30 -5.03 -3.45 -543.089584 3 1 iter: 14 15:20:25 -5.01 -3.71 -543.090042 2 1 iter: 15 15:21:21 -5.37 -3.86 -543.088415 2 1 iter: 16 15:22:17 -5.99 -3.82 -543.089257 2 1 iter: 17 15:23:13 -6.22 -4.03 -543.090117 2 1 iter: 18 15:24:09 -6.28 -4.11 -543.088778 2 1 iter: 19 15:25:04 -6.21 -4.16 -543.089531 2 1 iter: 20 15:26:00 -6.40 -3.95 -543.090075 2 1 iter: 21 15:26:56 -6.71 -4.34 -543.089483 2 1 iter: 22 15:27:52 -6.73 -4.25 -543.089425 2 1 iter: 23 15:28:47 -6.68 -4.27 -543.090652 2 1 iter: 24 15:29:43 -6.95 -4.49 -543.089883 2 1 iter: 25 15:30:39 -7.28 -4.76 -543.089846 2 1 iter: 26 15:31:35 -7.50 -4.51 -543.090203 2 1 Converged after 26 iterations. Dipole moment: (-57.632475, -49.959049, -0.415525) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +432.938921 Potential: -600.633614 External: +0.000000 XC: -400.020750 Entropy (-ST): -1.732916 Local: +25.491698 -------------------------- Free energy: -543.956661 Extrapolated: -543.090203 Dipole-layer corrected work functions: 5.690175, 6.950841 eV Fermi level: -6.32051 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42724 0.49605 0 338 -6.39205 0.44773 0 339 -6.37468 0.42148 0 340 -6.30464 0.30695 1 337 -6.40315 0.46373 1 338 -6.32241 0.33651 1 339 -6.29591 0.29254 1 340 -6.25672 0.23048 No gap Forces in eV/Ang: 0 O 0.00028 -0.00935 -0.37198 1 O 0.00023 -0.00017 0.46141 2 O -0.45665 -0.00002 -0.66365 3 O 0.45651 -0.00003 -0.66368 4 O -0.00025 0.01439 -0.00606 5 O 0.00571 -0.05405 0.25574 6 O -0.03468 -0.00077 -0.03564 7 O 0.03554 -0.00024 -0.03263 8 O -0.00535 -0.10759 0.17278 9 O -0.00416 -0.01804 -0.00709 10 O -0.00922 -0.00001 0.04196 11 O 0.00864 0.00203 0.04156 12 O 0.00085 -0.01775 0.31093 13 O 0.11366 -0.00058 -0.08910 14 O 0.00036 0.00866 -0.37208 15 O -0.00020 0.00139 0.46066 16 O -0.45749 -0.00029 -0.66355 17 O 0.45732 -0.00014 -0.66358 18 O -0.00218 -0.01306 -0.00385 19 O 0.00526 0.04841 0.25613 20 O -0.03411 0.00526 -0.04344 21 O 0.03416 0.00410 -0.04242 22 O -0.01192 0.09858 0.15601 23 O -0.00263 0.02464 -0.01179 24 O 0.02553 0.00413 -0.01655 25 O -0.02701 0.00635 -0.02214 26 O 0.00075 0.00700 0.30379 27 O 0.05864 0.01810 0.00438 28 O -0.05972 0.01161 0.00814 29 O 0.00035 -0.00051 -0.38922 30 O 0.00050 -0.00038 0.44921 31 O -0.45751 0.00024 -0.66376 32 O 0.45738 0.00009 -0.66378 33 O -0.00192 -0.00091 -0.01554 34 O 0.00449 -0.00297 0.56796 35 O -0.03274 -0.00785 -0.04556 36 O 0.03260 -0.00720 -0.04533 37 O 0.00651 0.00428 0.11104 38 O -0.00120 0.00231 0.00226 39 O 0.02945 -0.01008 -0.02027 40 O -0.03044 -0.01196 -0.02546 41 O -0.00399 -0.00748 -0.25920 42 O 0.05877 -0.01346 0.01042 43 O -0.06160 -0.00686 0.01195 44 O 0.00007 -0.00358 1.40920 45 O 0.00013 0.00443 1.40779 46 O -0.00008 0.00032 1.40770 47 Ru 0.00025 -0.00263 1.63987 48 Ru 0.00019 0.00081 -2.36062 49 Ru -0.00059 -0.00937 0.39537 50 Ru -0.00441 0.00026 -0.40618 51 Ru -0.00216 0.02482 0.13182 52 Ru -0.00254 0.00129 -0.00282 53 Ru 0.00345 0.06222 -0.02294 54 Ti -0.00641 -0.01219 0.00696 55 Ru 0.00025 0.00241 1.63974 56 Ru 0.00008 -0.00424 -2.35298 57 Ru 0.00116 -0.00107 0.40426 58 Ru -0.00248 0.07265 -0.30586 59 Ru -0.00071 -0.02807 0.14316 60 Ru -0.00236 0.00100 -0.00777 61 Ru 0.00748 -0.05147 -0.00571 62 Ru 0.00023 0.00003 1.64599 63 Ru -0.00001 0.00319 -2.35533 64 Ru -0.00156 0.00109 0.46524 65 Ru -0.00230 -0.07199 -0.30667 66 Ru 0.00002 -0.00066 -0.23090 67 Ru -0.00231 -0.00036 -0.00754 68 Ru -0.00855 -0.00511 0.01005 69 O -0.00901 0.00503 -0.04135 70 O 0.00378 0.03684 -0.06065 71 O -0.00180 -0.03798 -0.07070 72 O -0.10500 0.01025 -0.03293 73 Ti 0.00387 -0.05698 -0.21483 74 Ti 0.00425 0.03070 -0.19742 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197682 -0.008365 20.171913 ( 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 -0.008314 0.024786 23.311760 ( 0.0000, 0.0000, 0.0000) 9 O 3.199583 0.003037 22.711918 ( 0.0000, 0.0000, 0.0000) 10 O 1.247486 1.553451 21.378275 ( 0.0000, 0.0000, 0.0000) 11 O 5.148128 1.553340 21.374689 ( 0.0000, 0.0000, 0.0000) 12 O -0.000256 -0.000776 25.814334 ( 0.0000, 0.0000, 0.0000) 13 O 4.401976 1.551996 24.625443 ( 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 3.198128 3.114028 20.173908 ( 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 -0.007331 3.079802 23.314639 ( 0.0000, 0.0000, 0.0000) 23 O 3.200060 3.099909 22.707912 ( 0.0000, 0.0000, 0.0000) 24 O 1.239772 4.662893 21.424655 ( 0.0000, 0.0000, 0.0000) 25 O 5.155807 4.664388 21.421741 ( 0.0000, 0.0000, 0.0000) 26 O 0.000181 3.102152 25.818298 ( 0.0000, 0.0000, 0.0000) 27 O 4.411924 4.650208 24.600751 ( 0.0000, 0.0000, 0.0000) 28 O 1.974561 4.649454 24.595132 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197119 6.216534 20.180212 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002354 6.217285 23.374527 ( 0.0000, 0.0000, 0.0000) 38 O 3.197784 6.214702 22.715924 ( 0.0000, 0.0000, 0.0000) 39 O 1.240017 7.768394 21.424336 ( 0.0000, 0.0000, 0.0000) 40 O 5.155460 7.767438 21.421630 ( 0.0000, 0.0000, 0.0000) 41 O -0.001941 6.213024 25.917038 ( 0.0000, 0.0000, 0.0000) 42 O 4.409676 7.775433 24.606536 ( 0.0000, 0.0000, 0.0000) 43 O 1.976364 7.777863 24.602510 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000083 -0.000684 21.425569 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198596 1.551369 21.448592 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194552 -0.003842 24.865295 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002490 1.548882 24.796085 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000061 3.107260 21.425567 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198351 4.657146 21.450180 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194306 3.108520 24.861036 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000128 6.216411 21.465230 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198275 7.775510 21.450916 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192946 6.215016 24.807228 ( 0.0000, 0.0000, 0.0000) 69 O 3.182802 6.196538 26.501431 ( 0.0000, 0.0000, 0.0000) 70 O 3.193199 3.129933 26.551555 ( 0.0000, 0.0000, 0.0000) 71 O 3.193668 -0.019114 26.555680 ( 0.0000, 0.0000, 0.0000) 72 O 1.990880 1.552771 24.608984 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002945 7.736178 24.844908 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002818 4.684335 24.844091 ( 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 15:33:41 -1.90 +inf -543.845146 3 1 iter: 2 15:34:38 -1.40 -2.08 -622.907559 36 1 iter: 3 15:35:33 -1.81 -1.18 -547.229693 36 1 iter: 4 15:36:29 -1.96 -1.85 -544.047046 3 1 iter: 5 15:37:25 -2.58 -2.18 -543.562965 4 1 iter: 6 15:38:21 -2.89 -2.46 -543.335744 3 1 iter: 7 15:39:17 -2.66 -2.61 -543.442301 4 1 iter: 8 15:40:13 -3.18 -2.23 -543.197345 4 1 iter: 9 15:41:09 -3.70 -2.90 -543.113435 3 1 iter: 10 15:42:05 -4.01 -3.34 -543.112891 3 1 iter: 11 15:43:01 -4.17 -3.23 -543.113481 3 1 iter: 12 15:43:57 -4.35 -3.16 -543.125189 3 1 iter: 13 15:44:52 -4.60 -3.13 -543.119747 2 1 iter: 14 15:45:48 -4.82 -3.29 -543.109201 3 1 iter: 15 15:46:44 -4.84 -3.44 -543.110763 3 1 iter: 16 15:47:40 -4.69 -3.71 -543.105142 3 1 iter: 17 15:48:36 -5.30 -3.38 -543.108177 2 1 iter: 18 15:49:32 -5.50 -3.64 -543.117198 3 1 iter: 19 15:50:28 -5.41 -3.49 -543.106693 3 1 iter: 20 15:51:24 -5.77 -3.66 -543.109544 2 1 iter: 21 15:52:20 -5.95 -4.02 -543.108327 2 1 iter: 22 15:53:15 -6.21 -4.02 -543.109443 2 1 iter: 23 15:54:11 -6.29 -4.32 -543.109440 2 1 iter: 24 15:55:07 -6.56 -4.33 -543.109882 2 1 iter: 25 15:56:03 -6.98 -4.27 -543.109633 2 1 iter: 26 15:56:59 -7.04 -4.27 -543.109215 2 1 iter: 27 15:57:54 -7.49 -4.57 -543.109319 2 1 Converged after 27 iterations. Dipole moment: (-57.654776, -48.243769, -0.414361) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.469699 Potential: -599.459160 External: +0.000000 XC: -399.745588 Entropy (-ST): -1.737711 Local: +25.494586 -------------------------- Free energy: -543.978174 Extrapolated: -543.109319 Dipole-layer corrected work functions: 5.690425, 6.947562 eV Fermi level: -6.31899 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42353 0.49326 0 338 -6.39024 0.44730 0 339 -6.37534 0.42484 0 340 -6.30292 0.30661 1 337 -6.40132 0.46329 1 338 -6.32059 0.33599 1 339 -6.29313 0.29047 1 340 -6.25614 0.23189 No gap Forces in eV/Ang: 0 O 0.00024 -0.00966 -0.37518 1 O 0.00022 -0.00009 0.46025 2 O -0.45693 -0.00006 -0.66403 3 O 0.45680 -0.00007 -0.66406 4 O -0.00076 0.02512 -0.00823 5 O 0.00599 -0.05259 0.28652 6 O -0.03367 -0.00030 -0.03567 7 O 0.03443 0.00002 -0.03307 8 O -0.01008 -0.04154 0.12200 9 O -0.00436 -0.01129 -0.00785 10 O -0.01059 -0.00252 0.09234 11 O 0.00787 0.00083 0.09366 12 O 0.00079 -0.10403 0.26327 13 O 0.04272 0.00540 -0.01628 14 O 0.00035 0.00901 -0.37540 15 O -0.00002 0.00142 0.45963 16 O -0.45837 -0.00064 -0.66390 17 O 0.45823 -0.00049 -0.66390 18 O -0.00152 -0.02506 -0.00973 19 O 0.00540 0.04679 0.28721 20 O -0.03360 0.00516 -0.04467 21 O 0.03355 0.00409 -0.04397 22 O -0.01089 0.04982 0.09206 23 O -0.00116 0.02129 -0.01407 24 O 0.01292 0.02149 -0.02785 25 O -0.01344 0.02236 -0.03184 26 O -0.00056 0.11336 0.22765 27 O 0.03601 0.02057 0.01257 28 O -0.03009 0.00977 0.01671 29 O 0.00036 -0.00067 -0.38772 30 O 0.00051 -0.00047 0.44474 31 O -0.45835 0.00063 -0.66414 32 O 0.45825 0.00046 -0.66416 33 O -0.00312 -0.00238 -0.01572 34 O 0.00475 -0.00369 0.55484 35 O -0.03198 -0.00803 -0.04733 36 O 0.03180 -0.00723 -0.04714 37 O -0.01451 0.00291 0.25851 38 O -0.00181 0.00497 0.02416 39 O 0.01852 -0.02670 -0.03143 40 O -0.01790 -0.02862 -0.03491 41 O -0.00687 0.01989 -0.21396 42 O 0.03372 -0.00451 0.01750 43 O -0.03390 -0.00046 0.01503 44 O 0.00012 -0.00310 1.40855 45 O 0.00016 0.00404 1.40704 46 O -0.00005 0.00020 1.40704 47 Ru 0.00024 -0.00257 1.63926 48 Ru 0.00008 0.00081 -2.36304 49 Ru -0.00047 -0.00749 0.39257 50 Ru -0.00428 0.00049 -0.38934 51 Ru -0.00274 0.01265 0.20077 52 Ru -0.00446 0.00232 -0.01993 53 Ru -0.00184 0.14481 -0.06716 54 Ti 0.00141 0.01461 -0.18835 55 Ru 0.00024 0.00229 1.63923 56 Ru -0.00002 -0.00337 -2.35420 57 Ru 0.00051 -0.00285 0.40431 58 Ru -0.00226 0.06719 -0.29994 59 Ru -0.00213 -0.01895 0.21504 60 Ru -0.00265 -0.00104 0.00055 61 Ru 0.00637 -0.13977 -0.03362 62 Ru 0.00022 0.00007 1.64567 63 Ru -0.00010 0.00226 -2.35688 64 Ru -0.00158 0.00158 0.45394 65 Ru -0.00215 -0.06669 -0.30117 66 Ru 0.00125 -0.00071 -0.39953 67 Ru -0.00230 0.00174 0.00369 68 Ru -0.00862 -0.00831 -0.00546 69 O -0.00764 0.00206 -0.02747 70 O 0.00640 0.02597 -0.12406 71 O 0.00338 -0.02364 -0.11473 72 O -0.05349 -0.01265 0.06057 73 Ti 0.01097 0.09342 -0.11878 74 Ti 0.00641 -0.12480 -0.09706 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197676 -0.007683 20.171608 ( 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 -0.008800 0.014311 23.320254 ( 0.0000, 0.0000, 0.0000) 9 O 3.199259 0.001392 22.711325 ( 0.0000, 0.0000, 0.0000) 10 O 1.245879 1.553458 21.381161 ( 0.0000, 0.0000, 0.0000) 11 O 5.149706 1.553440 21.377493 ( 0.0000, 0.0000, 0.0000) 12 O -0.000010 -0.002788 25.830184 ( 0.0000, 0.0000, 0.0000) 13 O 4.405547 1.552224 24.616263 ( 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 3.197919 3.113495 20.173932 ( 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 -0.007268 3.090796 23.323225 ( 0.0000, 0.0000, 0.0000) 23 O 3.199828 3.101975 22.707043 ( 0.0000, 0.0000, 0.0000) 24 O 1.240642 4.661657 21.423459 ( 0.0000, 0.0000, 0.0000) 25 O 5.154829 4.663287 21.420098 ( 0.0000, 0.0000, 0.0000) 26 O 0.000188 3.104694 25.834101 ( 0.0000, 0.0000, 0.0000) 27 O 4.412570 4.650952 24.600720 ( 0.0000, 0.0000, 0.0000) 28 O 1.973672 4.649721 24.595251 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196983 6.216532 20.179178 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002544 6.217576 23.371242 ( 0.0000, 0.0000, 0.0000) 38 O 3.197671 6.214668 22.714606 ( 0.0000, 0.0000, 0.0000) 39 O 1.240947 7.769242 21.422896 ( 0.0000, 0.0000, 0.0000) 40 O 5.154364 7.768177 21.419795 ( 0.0000, 0.0000, 0.0000) 41 O -0.001995 6.213186 25.899848 ( 0.0000, 0.0000, 0.0000) 42 O 4.410314 7.774653 24.606640 ( 0.0000, 0.0000, 0.0000) 43 O 1.975424 7.777643 24.602814 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000187 -0.000386 21.431139 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198528 1.551414 21.448768 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194861 -0.002733 24.863636 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002139 1.548602 24.820572 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000094 3.106865 21.431384 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198224 4.657226 21.449031 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194681 3.108148 24.860212 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000062 6.216381 21.459350 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198114 7.775531 21.449648 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192643 6.215104 24.806751 ( 0.0000, 0.0000, 0.0000) 69 O 3.182178 6.196982 26.500674 ( 0.0000, 0.0000, 0.0000) 70 O 3.193518 3.133327 26.550897 ( 0.0000, 0.0000, 0.0000) 71 O 3.193610 -0.022455 26.554480 ( 0.0000, 0.0000, 0.0000) 72 O 1.988270 1.553589 24.602143 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002705 7.737174 24.833180 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002796 4.682089 24.832636 ( 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 16:00:01 -2.15 +inf -543.268661 3 1 iter: 2 16:00:57 -2.06 -2.40 -560.530818 3 1 iter: 3 16:01:53 -2.35 -1.49 -543.478895 4 1 iter: 4 16:02:49 -2.99 -2.53 -543.264956 4 1 iter: 5 16:03:45 -3.17 -2.66 -543.134628 3 1 iter: 6 16:04:40 -3.79 -3.19 -543.127340 3 1 iter: 7 16:05:36 -4.25 -3.21 -543.136606 3 1 iter: 8 16:06:32 -4.22 -3.29 -543.123390 3 1 iter: 9 16:07:28 -4.29 -3.42 -543.121071 2 1 iter: 10 16:08:24 -4.58 -3.58 -543.129924 2 1 iter: 11 16:09:20 -4.82 -3.29 -543.121278 2 1 iter: 12 16:10:16 -5.05 -3.72 -543.118780 3 1 iter: 13 16:11:12 -5.29 -3.69 -543.122550 3 1 iter: 14 16:12:08 -5.38 -3.62 -543.119887 3 1 iter: 15 16:13:04 -5.39 -4.00 -543.118752 2 1 iter: 16 16:14:00 -6.01 -3.70 -543.122162 2 1 iter: 17 16:14:56 -6.14 -4.04 -543.120367 2 1 iter: 18 16:15:51 -6.12 -4.15 -543.119324 2 1 iter: 19 16:16:47 -6.33 -3.99 -543.121005 2 1 iter: 20 16:17:43 -6.41 -3.93 -543.120770 2 1 iter: 21 16:18:39 -6.74 -4.41 -543.120561 1 1 iter: 22 16:19:35 -6.45 -4.34 -543.121221 2 1 iter: 23 16:20:31 -6.71 -4.59 -543.121478 2 1 iter: 24 16:21:27 -6.89 -4.37 -543.121016 2 1 iter: 25 16:22:23 -7.34 -4.75 -543.121346 2 1 iter: 26 16:23:18 -7.82 -4.78 -543.121333 2 1 Converged after 26 iterations. Dipole moment: (-57.644471, -47.007654, -0.418690) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.221706 Potential: -598.467231 External: +0.000000 XC: -399.511737 Entropy (-ST): -1.736929 Local: +25.504393 -------------------------- Free energy: -543.989798 Extrapolated: -543.121333 Dipole-layer corrected work functions: 5.689883, 6.960152 eV Fermi level: -6.32502 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42898 0.49252 0 338 -6.39648 0.44762 0 339 -6.38177 0.42546 0 340 -6.30814 0.30527 1 337 -6.40763 0.46369 1 338 -6.32677 0.33625 1 339 -6.29868 0.28969 1 340 -6.26276 0.23280 No gap Forces in eV/Ang: 0 O 0.00023 -0.00929 -0.37526 1 O 0.00021 0.00046 0.45969 2 O -0.45650 -0.00010 -0.66330 3 O 0.45638 -0.00011 -0.66333 4 O -0.00124 0.03132 -0.00827 5 O 0.00613 -0.04905 0.32442 6 O -0.03282 0.00000 -0.03647 7 O 0.03352 0.00017 -0.03417 8 O -0.00104 -0.01050 0.07463 9 O -0.00302 -0.00125 -0.00854 10 O -0.00367 -0.00420 0.11799 11 O -0.00291 -0.00144 0.12079 12 O -0.00069 -0.10201 0.11346 13 O -0.03052 0.00456 0.05677 14 O 0.00036 0.00869 -0.37555 15 O 0.00009 0.00098 0.45910 16 O -0.45802 -0.00055 -0.66329 17 O 0.45789 -0.00040 -0.66327 18 O -0.00103 -0.03234 -0.01268 19 O 0.00548 0.04291 0.32565 20 O -0.03343 0.00520 -0.04439 21 O 0.03330 0.00418 -0.04397 22 O -0.01456 0.00451 0.05697 23 O -0.00057 0.01317 -0.01603 24 O -0.00750 0.03349 -0.03055 25 O 0.00893 0.03234 -0.02888 26 O -0.00162 0.09227 0.09779 27 O -0.00906 0.01180 0.01106 28 O 0.02042 -0.00029 0.01392 29 O 0.00038 -0.00086 -0.38590 30 O 0.00055 -0.00058 0.44295 31 O -0.45796 0.00056 -0.66356 32 O 0.45788 0.00039 -0.66357 33 O -0.00387 -0.00308 -0.01018 34 O 0.00518 -0.00417 0.52641 35 O -0.03164 -0.00825 -0.04729 36 O 0.03143 -0.00733 -0.04716 37 O -0.01879 0.00117 0.17595 38 O -0.00220 0.00612 0.03358 39 O -0.00277 -0.03536 -0.03273 40 O 0.00519 -0.03607 -0.03092 41 O -0.00868 0.00339 -0.11566 42 O -0.01395 0.00956 0.01311 43 O 0.01775 0.01121 0.00639 44 O 0.00015 -0.00265 1.41019 45 O 0.00018 0.00365 1.40862 46 O -0.00003 0.00011 1.40801 47 Ru 0.00024 -0.00240 1.63958 48 Ru 0.00001 0.00085 -2.35998 49 Ru -0.00036 -0.00710 0.39089 50 Ru -0.00414 0.00096 -0.36528 51 Ru -0.00303 -0.00985 0.19766 52 Ru -0.00491 0.00286 -0.03311 53 Ru -0.00251 0.12577 -0.07308 54 Ti 0.00748 0.02693 -0.19523 55 Ru 0.00024 0.00210 1.63965 56 Ru -0.00010 -0.00242 -2.35081 57 Ru 0.00005 -0.00319 0.40418 58 Ru -0.00219 0.04724 -0.29585 59 Ru -0.00259 0.00306 0.20367 60 Ru -0.00255 -0.00307 0.00728 61 Ru 0.00440 -0.12706 -0.04846 62 Ru 0.00023 0.00006 1.64609 63 Ru -0.00017 0.00125 -2.35371 64 Ru -0.00167 0.00201 0.44646 65 Ru -0.00217 -0.04721 -0.29749 66 Ru 0.00083 -0.00102 -0.33508 67 Ru -0.00164 0.00401 0.01088 68 Ru -0.00415 -0.00422 0.00397 69 O -0.00559 -0.00016 -0.02827 70 O 0.00606 0.01074 -0.15412 71 O 0.00797 -0.00872 -0.14623 72 O 0.00228 -0.01912 0.11076 73 Ti 0.00578 0.16278 -0.02653 74 Ti 0.00409 -0.17383 -0.01238 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197648 -0.006714 20.171279 ( 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 -0.008970 0.009162 23.326750 ( 0.0000, 0.0000, 0.0000) 9 O 3.199035 0.000556 22.710890 ( 0.0000, 0.0000, 0.0000) 10 O 1.244992 1.553378 21.384978 ( 0.0000, 0.0000, 0.0000) 11 O 5.150445 1.553456 21.381322 ( 0.0000, 0.0000, 0.0000) 12 O 0.000102 -0.004836 25.840681 ( 0.0000, 0.0000, 0.0000) 13 O 4.407469 1.552459 24.612634 ( 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 3.197791 3.112583 20.173684 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007421 3.096177 23.329550 ( 0.0000, 0.0000, 0.0000) 23 O 3.199695 3.103263 22.706317 ( 0.0000, 0.0000, 0.0000) 24 O 1.240967 4.661706 21.422254 ( 0.0000, 0.0000, 0.0000) 25 O 5.154483 4.663380 21.418708 ( 0.0000, 0.0000, 0.0000) 26 O 0.000160 3.106829 25.844336 ( 0.0000, 0.0000, 0.0000) 27 O 4.412666 4.651380 24.600936 ( 0.0000, 0.0000, 0.0000) 28 O 1.973652 4.649669 24.595590 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196836 6.216470 20.178485 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003034 6.217736 23.372446 ( 0.0000, 0.0000, 0.0000) 38 O 3.197569 6.214769 22.714535 ( 0.0000, 0.0000, 0.0000) 39 O 1.241386 7.768965 21.421526 ( 0.0000, 0.0000, 0.0000) 40 O 5.153893 7.767833 21.418269 ( 0.0000, 0.0000, 0.0000) 41 O -0.002229 6.213243 25.888548 ( 0.0000, 0.0000, 0.0000) 42 O 4.410283 7.774588 24.606963 ( 0.0000, 0.0000, 0.0000) 43 O 1.975360 7.777901 24.603098 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000301 -0.000425 21.437289 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198401 1.551496 21.448172 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195000 -0.000667 24.861230 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001811 1.548961 24.829108 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000163 3.106725 21.437689 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198112 4.657225 21.448623 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194963 3.106388 24.858478 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000037 6.216346 21.450786 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198004 7.775596 21.449246 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192440 6.215120 24.806682 ( 0.0000, 0.0000, 0.0000) 69 O 3.181750 6.197206 26.499659 ( 0.0000, 0.0000, 0.0000) 70 O 3.193799 3.135272 26.547931 ( 0.0000, 0.0000, 0.0000) 71 O 3.193747 -0.024320 26.551201 ( 0.0000, 0.0000, 0.0000) 72 O 1.986297 1.553677 24.600749 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002494 7.739724 24.826452 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002716 4.678824 24.826254 ( 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 16:25:25 -2.53 +inf -543.368817 3 1 iter: 2 16:26:21 -2.01 -2.35 -564.579682 4 1 iter: 3 16:27:17 -2.33 -1.46 -543.618921 4 1 iter: 4 16:28:13 -2.96 -2.32 -543.246623 3 1 iter: 5 16:29:09 -3.38 -2.70 -543.172621 3 1 iter: 6 16:30:05 -3.67 -2.88 -543.135836 3 1 iter: 7 16:31:01 -4.39 -3.51 -543.149366 3 1 iter: 8 16:31:57 -4.33 -3.21 -543.132321 3 1 iter: 9 16:32:53 -4.65 -3.56 -543.130604 2 1 iter: 10 16:33:48 -4.93 -3.55 -543.136638 3 1 iter: 11 16:34:44 -5.25 -3.55 -543.131641 3 1 iter: 12 16:35:40 -5.42 -3.70 -543.133395 3 1 iter: 13 16:36:36 -5.43 -3.88 -543.131626 2 1 iter: 14 16:37:32 -5.68 -3.87 -543.132513 2 1 iter: 15 16:38:28 -5.89 -4.11 -543.131310 2 1 iter: 16 16:39:24 -6.27 -3.91 -543.132959 2 1 iter: 17 16:40:20 -6.51 -4.17 -543.131655 2 1 iter: 18 16:41:15 -6.68 -4.32 -543.132758 2 1 iter: 19 16:42:11 -6.95 -4.39 -543.132321 2 1 iter: 20 16:43:07 -7.00 -4.39 -543.133061 2 1 iter: 21 16:44:03 -7.40 -4.44 -543.132831 1 1 iter: 22 16:44:59 -7.11 -4.64 -543.132905 2 1 iter: 23 16:45:54 -7.04 -4.81 -543.133116 2 1 iter: 24 16:46:51 -7.24 -4.30 -543.133057 2 1 iter: 25 16:47:46 -7.67 -4.74 -543.132800 2 1 Converged after 25 iterations. Dipole moment: (-57.603545, -46.404727, -0.423163) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.770555 Potential: -598.123985 External: +0.000000 XC: -399.421568 Entropy (-ST): -1.733590 Local: +25.508994 -------------------------- Free energy: -543.999594 Extrapolated: -543.132800 Dipole-layer corrected work functions: 5.690113, 6.973954 eV Fermi level: -6.33203 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43705 0.49388 0 338 -6.40337 0.44743 0 339 -6.38871 0.42535 0 340 -6.31514 0.30525 1 337 -6.41450 0.46348 1 338 -6.33360 0.33594 1 339 -6.30531 0.28905 1 340 -6.27015 0.23337 No gap Forces in eV/Ang: 0 O 0.00025 -0.00899 -0.37473 1 O 0.00020 0.00109 0.45886 2 O -0.45692 -0.00013 -0.66361 3 O 0.45680 -0.00014 -0.66363 4 O -0.00155 0.03024 -0.00814 5 O 0.00598 -0.04486 0.35859 6 O -0.03248 0.00007 -0.03911 7 O 0.03312 0.00017 -0.03698 8 O 0.01591 0.01376 0.05335 9 O -0.00223 0.00448 -0.00552 10 O -0.00569 -0.00488 0.12812 11 O -0.00414 -0.00316 0.13159 12 O -0.00221 -0.04021 0.04618 13 O -0.05540 0.00152 0.06818 14 O 0.00036 0.00842 -0.37507 15 O 0.00014 0.00035 0.45828 16 O -0.45809 -0.00008 -0.66375 17 O 0.45799 0.00004 -0.66371 18 O -0.00109 -0.03121 -0.01300 19 O 0.00551 0.03819 0.36019 20 O -0.03349 0.00525 -0.04442 21 O 0.03329 0.00425 -0.04422 22 O -0.00058 -0.01395 0.03331 23 O -0.00119 0.00669 -0.01312 24 O -0.01887 0.03230 -0.03007 25 O 0.02070 0.03015 -0.02239 26 O -0.00347 0.02763 0.05334 27 O -0.04052 -0.00248 0.00711 28 O 0.05182 -0.01198 0.00822 29 O 0.00040 -0.00102 -0.38673 30 O 0.00062 -0.00067 0.44291 31 O -0.45802 0.00012 -0.66403 32 O 0.45796 -0.00003 -0.66403 33 O -0.00417 -0.00258 -0.00264 34 O 0.00564 -0.00445 0.48736 35 O -0.03163 -0.00837 -0.04739 36 O 0.03136 -0.00738 -0.04737 37 O -0.01592 -0.00021 0.00518 38 O -0.00240 0.00507 0.02550 39 O -0.01648 -0.03171 -0.03032 40 O 0.01859 -0.03062 -0.02217 41 O 0.00416 -0.00083 -0.10597 42 O -0.04539 0.01991 0.00676 43 O 0.05037 0.02076 -0.00209 44 O 0.00017 -0.00223 1.41022 45 O 0.00019 0.00324 1.40862 46 O -0.00002 0.00007 1.40718 47 Ru 0.00024 -0.00213 1.63772 48 Ru -0.00001 0.00092 -2.36139 49 Ru -0.00033 -0.00735 0.38764 50 Ru -0.00400 0.00133 -0.34099 51 Ru -0.00246 -0.01769 0.12420 52 Ru -0.00432 0.00223 -0.03955 53 Ru -0.00259 0.04274 -0.08873 54 Ti 0.00326 0.01174 -0.07967 55 Ru 0.00024 0.00183 1.63785 56 Ru -0.00017 -0.00160 -2.35235 57 Ru -0.00017 -0.00286 0.40100 58 Ru -0.00223 0.01904 -0.29439 59 Ru -0.00279 0.01183 0.11960 60 Ru -0.00173 0.00199 0.00410 61 Ru 0.00153 -0.04824 -0.07980 62 Ru 0.00023 0.00004 1.64439 63 Ru -0.00022 0.00038 -2.35536 64 Ru -0.00193 0.00223 0.44149 65 Ru -0.00220 -0.01929 -0.29632 66 Ru 0.00007 -0.00144 -0.14281 67 Ru -0.00091 0.00009 0.00721 68 Ru 0.00208 0.00189 -0.00394 69 O -0.00353 -0.00109 -0.00517 70 O 0.00462 -0.00082 -0.11603 71 O 0.00722 -0.00299 -0.11818 72 O 0.02565 -0.01593 0.10725 73 Ti -0.00030 0.12995 0.03228 74 Ti 0.00225 -0.12800 0.04414 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197577 -0.004783 20.170650 ( 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 -0.008734 0.000931 23.337320 ( 0.0000, 0.0000, 0.0000) 9 O 3.198654 -0.000678 22.710153 ( 0.0000, 0.0000, 0.0000) 10 O 1.243410 1.553175 21.392990 ( 0.0000, 0.0000, 0.0000) 11 O 5.151599 1.553412 21.389408 ( 0.0000, 0.0000, 0.0000) 12 O 0.000230 -0.007903 25.856971 ( 0.0000, 0.0000, 0.0000) 13 O 4.409015 1.552797 24.607574 ( 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 3.197563 3.110737 20.173128 ( 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 -0.007427 3.104873 23.339524 ( 0.0000, 0.0000, 0.0000) 23 O 3.199447 3.105359 22.705006 ( 0.0000, 0.0000, 0.0000) 24 O 1.241001 4.662097 21.419924 ( 0.0000, 0.0000, 0.0000) 25 O 5.154441 4.663798 21.416283 ( 0.0000, 0.0000, 0.0000) 26 O 0.000035 3.109793 25.860755 ( 0.0000, 0.0000, 0.0000) 27 O 4.411616 4.651828 24.601265 ( 0.0000, 0.0000, 0.0000) 28 O 1.974969 4.649263 24.596101 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196538 6.216350 20.177445 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003955 6.217977 23.370883 ( 0.0000, 0.0000, 0.0000) 38 O 3.197367 6.214972 22.714548 ( 0.0000, 0.0000, 0.0000) 39 O 1.241588 7.768253 21.418959 ( 0.0000, 0.0000, 0.0000) 40 O 5.153653 7.767061 21.415668 ( 0.0000, 0.0000, 0.0000) 41 O -0.002293 6.213244 25.868880 ( 0.0000, 0.0000, 0.0000) 42 O 4.408977 7.774876 24.607409 ( 0.0000, 0.0000, 0.0000) 43 O 1.976599 7.778717 24.603337 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000507 -0.000929 21.447594 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198152 1.551644 21.446615 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195186 0.001867 24.855951 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001310 1.549387 24.845550 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000312 3.106886 21.448000 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197922 4.657332 21.447901 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195382 3.104229 24.854159 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000018 6.216263 21.438770 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197823 7.775646 21.448555 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192248 6.215287 24.806345 ( 0.0000, 0.0000, 0.0000) 69 O 3.181042 6.197549 26.498424 ( 0.0000, 0.0000, 0.0000) 70 O 3.194287 3.138270 26.542362 ( 0.0000, 0.0000, 0.0000) 71 O 3.194039 -0.027355 26.544939 ( 0.0000, 0.0000, 0.0000) 72 O 1.984297 1.553695 24.599545 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002273 7.745470 24.817065 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002597 4.672129 24.817556 ( 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 16:49:54 -2.12 +inf -543.260275 3 1 iter: 2 16:50:49 -2.61 -2.62 -546.230124 4 1 iter: 3 16:51:45 -2.88 -1.87 -543.175455 3 1 iter: 4 16:52:41 -3.58 -2.57 -543.238481 4 1 iter: 5 16:53:37 -4.10 -2.78 -543.193446 3 1 iter: 6 16:54:33 -4.21 -2.90 -543.143792 3 1 iter: 7 16:55:29 -4.00 -3.39 -543.128480 3 1 iter: 8 16:56:24 -4.23 -3.19 -543.138464 3 1 iter: 9 16:57:20 -4.63 -3.32 -543.159319 3 1 iter: 10 16:58:16 -4.80 -3.09 -543.141273 3 1 iter: 11 16:59:12 -5.13 -3.67 -543.135934 3 1 iter: 12 17:00:08 -5.08 -3.60 -543.139740 3 1 iter: 13 17:01:04 -5.26 -3.77 -543.138949 3 1 iter: 14 17:02:00 -5.77 -3.86 -543.140383 2 1 iter: 15 17:02:56 -6.15 -4.15 -543.139279 2 1 iter: 16 17:03:51 -6.38 -3.91 -543.140411 2 1 iter: 17 17:04:47 -6.69 -4.22 -543.140274 2 1 iter: 18 17:05:43 -6.76 -4.27 -543.141072 2 1 iter: 19 17:06:39 -7.05 -4.40 -543.140491 2 1 iter: 20 17:07:35 -6.97 -4.52 -543.141205 2 1 iter: 21 17:08:31 -7.30 -4.38 -543.140568 2 1 iter: 22 17:09:27 -7.13 -4.52 -543.140641 2 1 iter: 23 17:10:23 -7.09 -4.74 -543.141093 2 1 iter: 24 17:11:18 -7.44 -4.34 -543.140847 2 1 Converged after 24 iterations. Dipole moment: (-57.574806, -45.390818, -0.428745) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +429.477196 Potential: -597.896746 External: +0.000000 XC: -399.366954 Entropy (-ST): -1.727382 Local: +25.509348 -------------------------- Free energy: -544.004538 Extrapolated: -543.140847 Dipole-layer corrected work functions: 5.690167, 6.990941 eV Fermi level: -6.34055 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44782 0.49673 0 338 -6.41160 0.44700 0 339 -6.39721 0.42532 0 340 -6.32453 0.30668 1 337 -6.42289 0.46330 1 338 -6.34190 0.33557 1 339 -6.31327 0.28814 1 340 -6.27912 0.23404 No gap Forces in eV/Ang: 0 O 0.00028 -0.00679 -0.37481 1 O 0.00019 0.00200 0.45692 2 O -0.45735 -0.00017 -0.66291 3 O 0.45721 -0.00018 -0.66290 4 O -0.00196 0.02201 -0.00681 5 O 0.00527 -0.03583 0.42010 6 O -0.03161 0.00015 -0.04366 7 O 0.03215 0.00015 -0.04187 8 O 0.03159 0.07364 0.00058 9 O -0.00090 0.01155 -0.00512 10 O -0.01779 -0.00690 0.13573 11 O 0.00071 -0.00663 0.12694 12 O -0.00455 0.06249 -0.11152 13 O -0.03739 -0.00006 0.08252 14 O 0.00036 0.00613 -0.37530 15 O 0.00022 -0.00053 0.45632 16 O -0.45792 0.00067 -0.66326 17 O 0.45786 0.00076 -0.66319 18 O -0.00142 -0.02154 -0.01191 19 O 0.00523 0.02809 0.42136 20 O -0.03348 0.00541 -0.04385 21 O 0.03317 0.00443 -0.04411 22 O 0.02476 -0.07625 0.00819 23 O -0.00317 -0.00661 -0.00983 24 O -0.02493 0.02532 -0.01807 25 O 0.02611 0.02136 -0.00118 26 O -0.00370 -0.05189 -0.12348 27 O -0.04600 -0.01242 -0.00711 28 O 0.05486 -0.01584 -0.00732 29 O 0.00038 -0.00120 -0.38701 30 O 0.00080 -0.00084 0.44310 31 O -0.45786 -0.00061 -0.66357 32 O 0.45783 -0.00073 -0.66355 33 O -0.00405 -0.00094 0.00606 34 O 0.00617 -0.00479 0.41249 35 O -0.03156 -0.00863 -0.04682 36 O 0.03120 -0.00753 -0.04714 37 O -0.01274 -0.00255 -0.21274 38 O -0.00206 0.00263 0.01055 39 O -0.02662 -0.01902 -0.01217 40 O 0.02759 -0.01591 0.00266 41 O -0.01371 0.00089 0.04523 42 O -0.04613 0.02095 -0.00839 43 O 0.05303 0.02110 -0.01728 44 O 0.00019 -0.00167 1.41004 45 O 0.00020 0.00269 1.40837 46 O 0.00000 0.00004 1.40567 47 Ru 0.00022 -0.00162 1.63759 48 Ru -0.00004 0.00103 -2.36255 49 Ru -0.00034 -0.00770 0.38048 50 Ru -0.00355 0.00147 -0.30189 51 Ru -0.00107 -0.01717 -0.00188 52 Ru -0.00416 0.00097 -0.03581 53 Ru -0.00399 -0.05523 -0.07896 54 Ti -0.00360 -0.00033 0.05171 55 Ru 0.00023 0.00131 1.63778 56 Ru -0.00029 -0.00044 -2.35416 57 Ru -0.00054 -0.00232 0.39379 58 Ru -0.00219 -0.02022 -0.29181 59 Ru -0.00245 0.01242 -0.01929 60 Ru -0.00072 0.01262 -0.00450 61 Ru -0.00373 0.04765 -0.08425 62 Ru 0.00024 0.00000 1.64377 63 Ru -0.00032 -0.00086 -2.35735 64 Ru -0.00256 0.00259 0.43284 65 Ru -0.00213 0.02003 -0.29377 66 Ru -0.00060 -0.00173 0.10852 67 Ru -0.00029 -0.00830 -0.00199 68 Ru 0.00847 0.00641 0.01046 69 O -0.00077 -0.00160 0.01217 70 O 0.00325 -0.02994 -0.07037 71 O 0.00503 0.01978 -0.08100 72 O 0.01453 -0.00869 0.09540 73 Ti -0.00695 0.06871 0.09292 74 Ti 0.00062 -0.04576 0.10678 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197557 -0.004759 20.170670 ( 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 -0.008271 0.005517 23.334646 ( 0.0000, 0.0000, 0.0000) 9 O 3.198751 0.000007 22.710307 ( 0.0000, 0.0000, 0.0000) 10 O 1.243783 1.553097 21.393501 ( 0.0000, 0.0000, 0.0000) 11 O 5.151061 1.553313 21.389854 ( 0.0000, 0.0000, 0.0000) 12 O 0.000094 -0.006727 25.851060 ( 0.0000, 0.0000, 0.0000) 13 O 4.407698 1.552728 24.611654 ( 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 3.197622 3.110665 20.172974 ( 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 -0.007204 3.100135 23.336768 ( 0.0000, 0.0000, 0.0000) 23 O 3.199496 3.104587 22.705202 ( 0.0000, 0.0000, 0.0000) 24 O 1.240521 4.662863 21.420120 ( 0.0000, 0.0000, 0.0000) 25 O 5.154966 4.664480 21.416798 ( 0.0000, 0.0000, 0.0000) 26 O -0.000004 3.108623 25.854555 ( 0.0000, 0.0000, 0.0000) 27 O 4.411164 4.651498 24.601244 ( 0.0000, 0.0000, 0.0000) 28 O 1.975604 4.649053 24.596037 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196541 6.216336 20.177841 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004042 6.217853 23.370946 ( 0.0000, 0.0000, 0.0000) 38 O 3.197385 6.215023 22.715202 ( 0.0000, 0.0000, 0.0000) 39 O 1.241087 7.767676 21.419296 ( 0.0000, 0.0000, 0.0000) 40 O 5.154223 7.766548 21.416285 ( 0.0000, 0.0000, 0.0000) 41 O -0.002437 6.213303 25.874955 ( 0.0000, 0.0000, 0.0000) 42 O 4.408529 7.775336 24.607348 ( 0.0000, 0.0000, 0.0000) 43 O 1.977221 7.778986 24.603113 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000485 -0.001100 21.446022 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198123 1.551643 21.446157 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195024 0.001314 24.855583 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001504 1.549485 24.836118 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000329 3.107027 21.446217 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197955 4.657442 21.448273 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195226 3.104456 24.853536 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000006 6.216255 21.440787 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197872 7.775545 21.449006 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192412 6.215284 24.806607 ( 0.0000, 0.0000, 0.0000) 69 O 3.181242 6.197375 26.498748 ( 0.0000, 0.0000, 0.0000) 70 O 3.194219 3.136781 26.541613 ( 0.0000, 0.0000, 0.0000) 71 O 3.194108 -0.025985 26.544306 ( 0.0000, 0.0000, 0.0000) 72 O 1.985036 1.553280 24.603178 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002388 7.745761 24.821831 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002571 4.672399 24.822456 ( 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 17:13:26 -2.96 +inf -543.159364 3 1 iter: 2 17:14:21 -3.64 -3.22 -543.241558 3 1 iter: 3 17:15:17 -4.04 -2.47 -543.151364 3 1 iter: 4 17:16:13 -4.54 -3.28 -543.149126 3 1 iter: 5 17:17:09 -4.91 -3.21 -543.140649 3 1 iter: 6 17:18:05 -4.92 -3.66 -543.138307 2 1 iter: 7 17:19:01 -4.80 -3.43 -543.140415 2 1 iter: 8 17:19:57 -5.14 -3.79 -543.144127 2 1 iter: 9 17:20:53 -5.50 -4.04 -543.143811 2 1 iter: 10 17:21:49 -5.80 -4.10 -543.142306 2 1 iter: 11 17:22:45 -5.90 -4.04 -543.142454 2 1 iter: 12 17:23:40 -6.09 -3.80 -543.143610 2 1 iter: 13 17:24:36 -6.39 -4.33 -543.143266 2 1 iter: 14 17:25:32 -6.39 -4.30 -543.144960 2 1 iter: 15 17:26:28 -6.83 -4.21 -543.144761 2 1 iter: 16 17:27:24 -7.18 -4.22 -543.144144 2 1 iter: 17 17:28:20 -7.31 -4.50 -543.144391 2 1 iter: 18 17:29:16 -7.58 -4.64 -543.144160 2 1 Converged after 18 iterations. Dipole moment: (-57.582447, -45.994782, -0.426907) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.094724 Potential: -598.397590 External: +0.000000 XC: -399.483989 Entropy (-ST): -1.727404 Local: +25.506397 -------------------------- Free energy: -544.007862 Extrapolated: -543.144160 Dipole-layer corrected work functions: 5.690021, 6.985220 eV Fermi level: -6.33762 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44555 0.49758 0 338 -6.40875 0.44712 0 339 -6.39420 0.42520 0 340 -6.32232 0.30789 1 337 -6.42014 0.46355 1 338 -6.33903 0.33569 1 339 -6.31046 0.28834 1 340 -6.27582 0.23349 No gap Forces in eV/Ang: 0 O 0.00028 -0.00718 -0.37481 1 O 0.00019 0.00211 0.45687 2 O -0.45741 -0.00016 -0.66270 3 O 0.45726 -0.00017 -0.66270 4 O -0.00182 0.01844 -0.00499 5 O 0.00493 -0.03348 0.40678 6 O -0.03105 -0.00000 -0.04300 7 O 0.03161 0.00005 -0.04118 8 O 0.02159 0.02635 0.03373 9 O -0.00166 0.00681 -0.00143 10 O -0.01882 -0.00639 0.11595 11 O 0.00502 -0.00619 0.10774 12 O -0.00525 0.05731 -0.02570 13 O -0.01475 0.00046 0.04379 14 O 0.00035 0.00642 -0.37519 15 O 0.00017 -0.00068 0.45630 16 O -0.45788 0.00051 -0.66315 17 O 0.45782 0.00061 -0.66310 18 O -0.00170 -0.01783 -0.00828 19 O 0.00491 0.02566 0.40748 20 O -0.03356 0.00524 -0.04363 21 O 0.03329 0.00423 -0.04403 22 O 0.01478 -0.03005 0.03508 23 O -0.00362 -0.00127 -0.00606 24 O -0.01024 0.01533 -0.01920 25 O 0.00993 0.01167 -0.00735 26 O -0.00396 -0.04587 -0.03034 27 O -0.01577 -0.00668 -0.01036 28 O 0.02186 -0.00785 -0.01000 29 O 0.00034 -0.00108 -0.38652 30 O 0.00081 -0.00081 0.44438 31 O -0.45783 -0.00047 -0.66345 32 O 0.45780 -0.00058 -0.66343 33 O -0.00313 -0.00021 0.00342 34 O 0.00576 -0.00456 0.43054 35 O -0.03176 -0.00836 -0.04645 36 O 0.03143 -0.00729 -0.04697 37 O -0.01226 -0.00001 -0.15954 38 O -0.00206 0.00192 0.00316 39 O -0.01125 -0.01052 -0.01383 40 O 0.01083 -0.00703 -0.00342 41 O -0.00553 0.00644 0.00203 42 O -0.01394 0.01154 -0.01078 43 O 0.01861 0.01134 -0.01650 44 O 0.00017 -0.00157 1.41055 45 O 0.00019 0.00255 1.40891 46 O 0.00001 0.00010 1.40653 47 Ru 0.00022 -0.00132 1.63859 48 Ru -0.00000 0.00101 -2.36116 49 Ru -0.00034 -0.00789 0.38113 50 Ru -0.00347 0.00110 -0.30868 51 Ru -0.00140 -0.00663 -0.00117 52 Ru -0.00429 0.00083 -0.02225 53 Ru -0.00321 -0.04850 -0.07475 54 Ti -0.00414 -0.00720 0.03636 55 Ru 0.00023 0.00100 1.63870 56 Ru -0.00028 -0.00110 -2.35283 57 Ru -0.00036 -0.00210 0.39326 58 Ru -0.00220 -0.01353 -0.29344 59 Ru -0.00218 0.00353 -0.01062 60 Ru -0.00093 0.00873 -0.00745 61 Ru -0.00400 0.04477 -0.07640 62 Ru 0.00023 0.00002 1.64413 63 Ru -0.00031 -0.00017 -2.35597 64 Ru -0.00259 0.00243 0.43719 65 Ru -0.00212 0.01368 -0.29500 66 Ru -0.00072 -0.00098 0.08259 67 Ru -0.00059 -0.00571 -0.00623 68 Ru 0.00629 0.00438 0.00833 69 O -0.00187 -0.00019 0.01425 70 O 0.00162 -0.01305 -0.05570 71 O 0.00339 0.00394 -0.06115 72 O -0.00457 -0.00622 0.06961 73 Ti -0.00429 0.03936 0.04856 74 Ti 0.00104 -0.01718 0.05453 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197488 -0.003914 20.170440 ( 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 -0.007452 0.007749 23.335652 ( 0.0000, 0.0000, 0.0000) 9 O 3.198704 0.000399 22.710227 ( 0.0000, 0.0000, 0.0000) 10 O 1.243319 1.552854 21.398152 ( 0.0000, 0.0000, 0.0000) 11 O 5.151011 1.553097 21.394286 ( 0.0000, 0.0000, 0.0000) 12 O -0.000097 -0.005488 25.849768 ( 0.0000, 0.0000, 0.0000) 13 O 4.406758 1.552763 24.614640 ( 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 3.197581 3.109815 20.172554 ( 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 -0.006767 3.097774 23.337587 ( 0.0000, 0.0000, 0.0000) 23 O 3.199402 3.104438 22.704929 ( 0.0000, 0.0000, 0.0000) 24 O 1.239986 4.663884 21.419341 ( 0.0000, 0.0000, 0.0000) 25 O 5.155524 4.665364 21.416485 ( 0.0000, 0.0000, 0.0000) 26 O -0.000144 3.107635 25.852878 ( 0.0000, 0.0000, 0.0000) 27 O 4.410405 4.651266 24.601077 ( 0.0000, 0.0000, 0.0000) 28 O 1.976698 4.648699 24.595893 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196411 6.216293 20.177969 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004581 6.217816 23.367836 ( 0.0000, 0.0000, 0.0000) 38 O 3.197310 6.215154 22.715815 ( 0.0000, 0.0000, 0.0000) 39 O 1.240559 7.766829 21.418687 ( 0.0000, 0.0000, 0.0000) 40 O 5.154786 7.765810 21.416093 ( 0.0000, 0.0000, 0.0000) 41 O -0.002716 6.213524 25.875394 ( 0.0000, 0.0000, 0.0000) 42 O 4.407765 7.775950 24.607179 ( 0.0000, 0.0000, 0.0000) 43 O 1.978205 7.779562 24.602656 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000546 -0.001436 21.447310 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197947 1.551693 21.445004 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194864 0.000747 24.852582 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001636 1.549524 24.832631 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000423 3.107193 21.447188 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197915 4.657726 21.448243 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195115 3.104791 24.850589 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 6.216211 21.440792 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197856 7.775364 21.449074 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192611 6.215383 24.806949 ( 0.0000, 0.0000, 0.0000) 69 O 3.181195 6.197315 26.498967 ( 0.0000, 0.0000, 0.0000) 70 O 3.194311 3.136026 26.538410 ( 0.0000, 0.0000, 0.0000) 71 O 3.194297 -0.025520 26.540975 ( 0.0000, 0.0000, 0.0000) 72 O 1.985008 1.552812 24.607301 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002500 7.748242 24.824342 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002492 4.670579 24.825371 ( 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 17:31:23 -3.20 +inf -543.184780 3 1 iter: 2 17:32:19 -3.68 -3.04 -543.216819 4 1 iter: 3 17:33:15 -3.82 -2.63 -543.268781 3 1 iter: 4 17:34:11 -4.11 -2.43 -543.155716 3 1 iter: 5 17:35:07 -5.01 -3.62 -543.148018 3 1 iter: 6 17:36:02 -5.29 -3.80 -543.144097 3 1 iter: 7 17:36:58 -5.29 -3.71 -543.145670 2 1 iter: 8 17:37:54 -5.45 -3.91 -543.148958 2 1 iter: 9 17:38:50 -5.92 -3.99 -543.148041 2 1 iter: 10 17:39:46 -6.12 -3.99 -543.148690 2 1 iter: 11 17:40:43 -6.16 -4.02 -543.146635 2 1 iter: 12 17:41:39 -6.21 -4.05 -543.148054 2 1 iter: 13 17:42:35 -6.59 -4.54 -543.147762 2 1 iter: 14 17:43:31 -6.94 -4.58 -543.148643 2 1 iter: 15 17:44:27 -7.32 -4.34 -543.148255 2 1 iter: 16 17:45:23 -7.42 -4.66 -543.148389 2 1 Converged after 16 iterations. Dipole moment: (-57.577975, -46.355823, -0.426537) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.702969 Potential: -598.883910 External: +0.000000 XC: -399.609812 Entropy (-ST): -1.725376 Local: +25.505052 -------------------------- Free energy: -544.011077 Extrapolated: -543.148389 Dipole-layer corrected work functions: 5.689390, 6.983465 eV Fermi level: -6.33643 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44613 0.49980 0 338 -6.40782 0.44751 0 339 -6.39288 0.42500 0 340 -6.32237 0.30994 1 337 -6.41952 0.46437 1 338 -6.33815 0.33620 1 339 -6.30938 0.28852 1 340 -6.27421 0.23285 No gap Forces in eV/Ang: 0 O 0.00029 -0.00598 -0.37463 1 O 0.00019 0.00194 0.45619 2 O -0.45704 -0.00016 -0.66222 3 O 0.45686 -0.00017 -0.66220 4 O -0.00214 0.01090 -0.00166 5 O 0.00423 -0.02744 0.42102 6 O -0.03012 -0.00013 -0.04346 7 O 0.03064 -0.00005 -0.04170 8 O 0.01492 0.01123 0.04949 9 O -0.00219 0.00245 -0.00051 10 O -0.02313 -0.00586 0.09338 11 O 0.01539 -0.00714 0.08445 12 O -0.00615 0.02877 0.00725 13 O 0.00906 0.00176 0.00842 14 O 0.00033 0.00503 -0.37489 15 O 0.00014 -0.00056 0.45561 16 O -0.45732 0.00083 -0.66263 17 O 0.45729 0.00091 -0.66257 18 O -0.00234 -0.00989 -0.00304 19 O 0.00435 0.01891 0.42124 20 O -0.03349 0.00520 -0.04212 21 O 0.03323 0.00417 -0.04295 22 O 0.01316 -0.02124 0.04833 23 O -0.00493 -0.00017 -0.00320 24 O 0.00308 0.00091 -0.01455 25 O -0.00591 -0.00323 -0.00678 26 O -0.00438 -0.02176 0.01078 27 O 0.01670 0.00761 -0.02004 28 O -0.01420 0.01052 -0.01965 29 O 0.00025 -0.00097 -0.38519 30 O 0.00093 -0.00083 0.44607 31 O -0.45732 -0.00078 -0.66293 32 O 0.45730 -0.00088 -0.66290 33 O -0.00167 0.00132 0.00147 34 O 0.00529 -0.00422 0.42295 35 O -0.03180 -0.00823 -0.04478 36 O 0.03147 -0.00716 -0.04572 37 O -0.00628 0.00072 -0.13307 38 O -0.00171 0.00058 -0.00769 39 O 0.00194 0.00466 -0.00832 40 O -0.00463 0.00816 -0.00191 41 O -0.00316 0.00773 -0.01201 42 O 0.02306 -0.00823 -0.01990 43 O -0.01842 -0.00937 -0.02134 44 O 0.00016 -0.00193 1.41254 45 O 0.00018 0.00280 1.41091 46 O 0.00003 0.00020 1.40849 47 Ru 0.00021 -0.00143 1.63966 48 Ru 0.00004 0.00101 -2.35610 49 Ru -0.00038 -0.00868 0.38005 50 Ru -0.00310 0.00055 -0.30177 51 Ru -0.00173 0.00511 -0.02205 52 Ru -0.00439 0.00015 0.00149 53 Ru -0.00244 -0.02758 -0.04246 54 Ti -0.00627 -0.00724 0.01892 55 Ru 0.00022 0.00105 1.63965 56 Ru -0.00033 -0.00104 -2.34898 57 Ru -0.00026 -0.00117 0.39111 58 Ru -0.00212 -0.01292 -0.29234 59 Ru -0.00210 -0.00650 -0.02163 60 Ru -0.00070 0.00913 -0.01523 61 Ru -0.00441 0.02911 -0.04537 62 Ru 0.00021 0.00007 1.64426 63 Ru -0.00036 -0.00019 -2.35218 64 Ru -0.00292 0.00243 0.43908 65 Ru -0.00201 0.01365 -0.29339 66 Ru -0.00110 -0.00016 0.09028 67 Ru -0.00073 -0.00616 -0.01478 68 Ru 0.00429 0.00141 0.01039 69 O -0.00252 0.00122 0.01817 70 O -0.00033 -0.00892 -0.03537 71 O 0.00104 0.00045 -0.04077 72 O -0.01615 -0.00260 0.03199 73 Ti -0.00308 0.01891 0.03019 74 Ti 0.00036 0.00624 0.02709 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197328 -0.002266 20.170012 ( 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 -0.005982 0.009555 23.339788 ( 0.0000, 0.0000, 0.0000) 9 O 3.198521 0.000736 22.709951 ( 0.0000, 0.0000, 0.0000) 10 O 1.241786 1.552352 21.407874 ( 0.0000, 0.0000, 0.0000) 11 O 5.151624 1.552612 21.403466 ( 0.0000, 0.0000, 0.0000) 12 O -0.000485 -0.003919 25.850626 ( 0.0000, 0.0000, 0.0000) 13 O 4.406062 1.552909 24.617736 ( 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 3.197424 3.108208 20.171865 ( 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 -0.005810 3.095530 23.341425 ( 0.0000, 0.0000, 0.0000) 23 O 3.199098 3.104582 22.704257 ( 0.0000, 0.0000, 0.0000) 24 O 1.239405 4.665200 21.417624 ( 0.0000, 0.0000, 0.0000) 25 O 5.156045 4.666396 21.415558 ( 0.0000, 0.0000, 0.0000) 26 O -0.000457 3.106562 25.853293 ( 0.0000, 0.0000, 0.0000) 27 O 4.409809 4.651364 24.600311 ( 0.0000, 0.0000, 0.0000) 28 O 1.977819 4.648594 24.595196 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196156 6.216263 20.177988 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005538 6.217822 23.359769 ( 0.0000, 0.0000, 0.0000) 38 O 3.197139 6.215360 22.716337 ( 0.0000, 0.0000, 0.0000) 39 O 1.239978 7.765845 21.417330 ( 0.0000, 0.0000, 0.0000) 40 O 5.155323 7.765045 21.415427 ( 0.0000, 0.0000, 0.0000) 41 O -0.003253 6.214001 25.872715 ( 0.0000, 0.0000, 0.0000) 42 O 4.407324 7.776423 24.606434 ( 0.0000, 0.0000, 0.0000) 43 O 1.979053 7.780046 24.601491 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000702 -0.001776 21.449973 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197564 1.551781 21.443428 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194623 -0.000042 24.847028 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001901 1.549493 24.831863 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000623 3.107225 21.449489 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197816 4.658387 21.447609 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194924 3.105424 24.845213 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000047 6.216137 21.441376 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197783 7.774953 21.448583 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192938 6.215557 24.807657 ( 0.0000, 0.0000, 0.0000) 69 O 3.180947 6.197335 26.499534 ( 0.0000, 0.0000, 0.0000) 70 O 3.194500 3.135250 26.532445 ( 0.0000, 0.0000, 0.0000) 71 O 3.194601 -0.025352 26.534588 ( 0.0000, 0.0000, 0.0000) 72 O 1.984295 1.552177 24.612997 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002696 7.753061 24.826838 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002368 4.667125 24.828422 ( 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 17:47:29 -2.76 +inf -543.412817 2 1 iter: 2 17:48:26 -2.07 -2.38 -561.993238 34 1 iter: 3 17:49:21 -2.37 -1.49 -543.451065 4 1 iter: 4 17:50:17 -3.02 -2.40 -543.191326 3 1 iter: 5 17:51:13 -3.41 -2.95 -543.141386 3 1 iter: 6 17:52:09 -4.01 -3.25 -543.157299 3 1 iter: 7 17:53:05 -4.48 -3.56 -543.151960 3 1 iter: 8 17:54:01 -4.74 -3.62 -543.153489 2 1 iter: 9 17:54:57 -4.86 -3.77 -543.151531 2 1 iter: 10 17:55:52 -5.32 -3.78 -543.154982 2 1 iter: 11 17:56:48 -5.61 -3.68 -543.152591 2 1 iter: 12 17:57:44 -5.83 -4.01 -543.153804 2 1 iter: 13 17:58:40 -6.13 -4.12 -543.151845 3 1 iter: 14 17:59:36 -6.34 -4.16 -543.153149 2 1 iter: 15 18:00:32 -6.57 -4.13 -543.152624 2 1 iter: 16 18:01:28 -6.91 -4.35 -543.153029 2 1 iter: 17 18:02:24 -6.87 -4.22 -543.152184 2 1 iter: 18 18:03:19 -6.84 -4.52 -543.152489 2 1 iter: 19 18:04:15 -6.87 -4.63 -543.151782 2 1 iter: 20 18:05:11 -7.42 -4.61 -543.152323 2 1 Converged after 20 iterations. Dipole moment: (-57.565826, -46.723641, -0.424972) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.617177 Potential: -599.628921 External: +0.000000 XC: -399.785980 Entropy (-ST): -1.723687 Local: +25.507244 -------------------------- Free energy: -544.014166 Extrapolated: -543.152323 Dipole-layer corrected work functions: 5.690291, 6.979620 eV Fermi level: -6.33496 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44779 0.50368 0 338 -6.40554 0.44632 0 339 -6.39212 0.42610 0 340 -6.32369 0.31458 1 337 -6.41769 0.46386 1 338 -6.33613 0.33528 1 339 -6.30750 0.28786 1 340 -6.27241 0.23236 No gap Forces in eV/Ang: 0 O 0.00028 -0.00327 -0.37698 1 O 0.00020 0.00271 0.45298 2 O -0.45784 -0.00005 -0.66323 3 O 0.45762 -0.00007 -0.66317 4 O -0.00260 -0.00822 0.00068 5 O 0.00309 -0.01877 0.44322 6 O -0.03000 -0.00026 -0.04733 7 O 0.03039 -0.00018 -0.04580 8 O 0.01152 -0.02093 0.05347 9 O -0.00321 -0.00475 0.00172 10 O -0.00271 -0.00184 0.03380 11 O 0.02137 -0.00568 0.04202 12 O -0.00511 -0.01637 0.05116 13 O 0.03841 0.00061 -0.03426 14 O 0.00030 0.00207 -0.37743 15 O 0.00014 -0.00121 0.45228 16 O -0.45783 0.00057 -0.66365 17 O 0.45786 0.00063 -0.66358 18 O -0.00319 0.00934 0.00386 19 O 0.00336 0.00898 0.44300 20 O -0.03341 0.00484 -0.04227 21 O 0.03304 0.00395 -0.04359 22 O 0.01522 0.01128 0.04235 23 O -0.00618 0.00078 0.00219 24 O 0.01967 -0.02752 0.00053 25 O -0.02563 -0.03040 0.00063 26 O -0.00368 0.01919 0.05148 27 O 0.05510 0.02858 -0.02617 28 O -0.06025 0.03647 -0.02690 29 O 0.00014 -0.00086 -0.38565 30 O 0.00116 -0.00111 0.44678 31 O -0.45788 -0.00063 -0.66398 32 O 0.45791 -0.00070 -0.66392 33 O 0.00032 0.00403 -0.00972 34 O 0.00510 -0.00374 0.41463 35 O -0.03176 -0.00768 -0.04488 36 O 0.03132 -0.00676 -0.04629 37 O 0.02644 0.00138 -0.00044 38 O 0.00003 -0.00184 -0.02512 39 O 0.01891 0.03143 0.00513 40 O -0.02479 0.03298 0.00492 41 O -0.00376 0.00608 -0.01274 42 O 0.06384 -0.03728 -0.02565 43 O -0.06304 -0.04074 -0.02138 44 O 0.00014 -0.00088 1.40870 45 O 0.00016 0.00185 1.40701 46 O 0.00006 0.00008 1.40530 47 Ru 0.00019 -0.00008 1.63963 48 Ru 0.00008 0.00130 -2.36173 49 Ru -0.00053 -0.00752 0.37131 50 Ru -0.00238 0.00004 -0.29823 51 Ru -0.00104 0.00962 -0.03405 52 Ru -0.00445 -0.00035 0.03218 53 Ru -0.00245 -0.00424 -0.03791 54 Ti -0.00547 -0.00054 -0.01500 55 Ru 0.00019 -0.00014 1.63945 56 Ru -0.00044 -0.00245 -2.35470 57 Ru -0.00032 -0.00185 0.38097 58 Ru -0.00168 -0.01422 -0.29437 59 Ru -0.00171 -0.00959 -0.02171 60 Ru -0.00174 0.01416 -0.02315 61 Ru -0.00449 0.01025 -0.03575 62 Ru 0.00016 -0.00011 1.64262 63 Ru -0.00045 0.00098 -2.35768 64 Ru -0.00393 0.00224 0.43347 65 Ru -0.00156 0.01573 -0.29487 66 Ru -0.00204 0.00094 0.06672 67 Ru -0.00222 -0.01241 -0.02236 68 Ru 0.00331 -0.00238 0.00723 69 O -0.00244 0.00310 0.02278 70 O -0.00601 -0.00163 0.02921 71 O -0.00367 -0.00259 0.02734 72 O -0.02240 0.00701 -0.02910 73 Ti -0.00075 0.02043 0.00562 74 Ti -0.00211 0.00837 -0.00425 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197248 -0.001863 20.169861 ( 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 -0.005456 0.008312 23.342510 ( 0.0000, 0.0000, 0.0000) 9 O 3.198387 0.000545 22.709807 ( 0.0000, 0.0000, 0.0000) 10 O 1.241183 1.552201 21.411293 ( 0.0000, 0.0000, 0.0000) 11 O 5.152265 1.552422 21.406883 ( 0.0000, 0.0000, 0.0000) 12 O -0.000617 -0.004035 25.853210 ( 0.0000, 0.0000, 0.0000) 13 O 4.406648 1.552975 24.616952 ( 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 3.197309 3.107851 20.171735 ( 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 -0.005308 3.096582 23.343976 ( 0.0000, 0.0000, 0.0000) 23 O 3.198902 3.104897 22.703978 ( 0.0000, 0.0000, 0.0000) 24 O 1.239562 4.664988 21.417040 ( 0.0000, 0.0000, 0.0000) 25 O 5.155782 4.666089 21.415138 ( 0.0000, 0.0000, 0.0000) 26 O -0.000587 3.106891 25.855761 ( 0.0000, 0.0000, 0.0000) 27 O 4.410312 4.651872 24.599747 ( 0.0000, 0.0000, 0.0000) 28 O 1.977357 4.649084 24.594655 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.196071 6.216311 20.177711 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.005394 6.217875 23.356898 ( 0.0000, 0.0000, 0.0000) 38 O 3.197081 6.215382 22.715944 ( 0.0000, 0.0000, 0.0000) 39 O 1.240127 7.766148 21.416868 ( 0.0000, 0.0000, 0.0000) 40 O 5.155061 7.765409 21.415106 ( 0.0000, 0.0000, 0.0000) 41 O -0.003484 6.214169 25.869779 ( 0.0000, 0.0000, 0.0000) 42 O 4.407973 7.775948 24.605891 ( 0.0000, 0.0000, 0.0000) 43 O 1.978484 7.779602 24.600913 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000769 -0.001795 21.450965 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197395 1.551806 21.443440 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194567 -0.000230 24.844825 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001974 1.549481 24.835349 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000703 3.107146 21.450548 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197747 4.658784 21.446968 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194861 3.105738 24.843188 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000099 6.216124 21.441916 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197710 7.774662 21.447977 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193045 6.215598 24.807919 ( 0.0000, 0.0000, 0.0000) 69 O 3.180768 6.197441 26.499867 ( 0.0000, 0.0000, 0.0000) 70 O 3.194508 3.135443 26.531179 ( 0.0000, 0.0000, 0.0000) 71 O 3.194626 -0.025755 26.533091 ( 0.0000, 0.0000, 0.0000) 72 O 1.983683 1.552230 24.613148 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002744 7.755070 24.826206 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002374 4.665744 24.827845 ( 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 18:07:18 -3.47 +inf -543.173394 3 1 iter: 2 18:08:14 -2.71 -2.71 -547.807977 3 1 iter: 3 18:09:10 -2.95 -1.78 -543.286760 3 1 iter: 4 18:10:06 -3.60 -2.82 -543.189861 3 1 iter: 5 18:11:02 -3.99 -3.07 -543.165023 3 1 iter: 6 18:11:58 -4.35 -3.53 -543.152857 3 1 iter: 7 18:12:54 -5.09 -3.90 -543.157537 3 1 iter: 8 18:13:49 -5.23 -3.84 -543.153150 2 1 iter: 9 18:14:45 -5.56 -4.13 -543.153279 2 1 iter: 10 18:15:41 -5.90 -4.10 -543.154520 2 1 iter: 11 18:16:37 -6.15 -4.00 -543.154014 2 1 iter: 12 18:17:32 -6.29 -4.30 -543.152635 2 1 iter: 13 18:18:31 -6.52 -4.31 -543.153497 2 1 iter: 14 18:19:30 -6.73 -4.65 -543.153255 2 1 iter: 15 18:20:25 -6.98 -4.67 -543.153079 2 1 iter: 16 18:21:21 -7.44 -4.48 -543.153591 2 1 Converged after 16 iterations. Dipole moment: (-57.592926, -46.579961, -0.426477) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.453956 Potential: -599.498114 External: +0.000000 XC: -399.760083 Entropy (-ST): -1.723569 Local: +25.512436 -------------------------- Free energy: -544.015375 Extrapolated: -543.153591 Dipole-layer corrected work functions: 5.689778, 6.983672 eV Fermi level: -6.33673 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45049 0.50483 0 338 -6.40738 0.44643 0 339 -6.39388 0.42609 0 340 -6.32609 0.31562 1 337 -6.41968 0.46418 1 338 -6.33797 0.33541 1 339 -6.30921 0.28776 1 340 -6.27396 0.23204 No gap Forces in eV/Ang: 0 O 0.00025 -0.00301 -0.37728 1 O 0.00019 0.00145 0.45281 2 O -0.45806 -0.00021 -0.66236 3 O 0.45785 -0.00022 -0.66230 4 O -0.00233 -0.00515 0.00361 5 O 0.00261 -0.01330 0.45166 6 O -0.02941 -0.00026 -0.04605 7 O 0.02975 -0.00024 -0.04496 8 O 0.01650 -0.02127 0.04453 9 O -0.00245 -0.00886 0.00701 10 O 0.01448 -0.00016 0.01380 11 O 0.01102 -0.00448 0.03544 12 O -0.00636 -0.02063 0.04151 13 O 0.02844 0.00077 -0.03280 14 O 0.00026 0.00164 -0.37751 15 O 0.00015 -0.00015 0.45218 16 O -0.45805 0.00125 -0.66261 17 O 0.45810 0.00131 -0.66255 18 O -0.00285 0.00565 0.00660 19 O 0.00277 0.00264 0.45260 20 O -0.03354 0.00484 -0.04168 21 O 0.03318 0.00394 -0.04358 22 O 0.01956 0.01543 0.03123 23 O -0.00567 0.00403 0.00626 24 O 0.01402 -0.02844 0.00113 25 O -0.02004 -0.03132 0.00218 26 O -0.00488 0.02750 0.03443 27 O 0.04061 0.03186 -0.02727 28 O -0.04652 0.03868 -0.02797 29 O 0.00006 -0.00076 -0.38507 30 O 0.00121 -0.00090 0.44739 31 O -0.45812 -0.00115 -0.66291 32 O 0.45817 -0.00122 -0.66285 33 O 0.00071 0.00396 -0.01425 34 O 0.00421 -0.00335 0.41552 35 O -0.03186 -0.00759 -0.04434 36 O 0.03144 -0.00663 -0.04624 37 O 0.03393 0.00021 0.02312 38 O 0.00050 -0.00130 -0.02688 39 O 0.01393 0.03178 0.00442 40 O -0.01975 0.03335 0.00522 41 O -0.00840 0.00403 -0.01703 42 O 0.04538 -0.03726 -0.02686 43 O -0.04549 -0.04289 -0.02145 44 O 0.00014 -0.00218 1.41001 45 O 0.00015 0.00285 1.40841 46 O 0.00007 0.00035 1.40644 47 Ru 0.00018 -0.00119 1.64216 48 Ru 0.00007 0.00103 -2.35802 49 Ru -0.00049 -0.00773 0.37091 50 Ru -0.00205 -0.00001 -0.29112 51 Ru 0.00027 0.00715 -0.02129 52 Ru -0.00033 -0.00044 0.02977 53 Ru -0.00032 -0.00085 -0.00002 54 Ti -0.00450 0.00517 -0.02680 55 Ru 0.00018 0.00072 1.64187 56 Ru -0.00050 -0.00136 -2.35243 57 Ru -0.00033 -0.00176 0.38112 58 Ru -0.00147 -0.01347 -0.29200 59 Ru -0.00035 -0.00711 -0.01115 60 Ru -0.00221 0.01008 -0.02105 61 Ru -0.00173 0.00568 0.00373 62 Ru 0.00015 0.00016 1.64482 63 Ru -0.00051 0.00016 -2.35584 64 Ru -0.00397 0.00253 0.42902 65 Ru -0.00136 0.01512 -0.29260 66 Ru -0.00231 0.00108 0.04878 67 Ru -0.00249 -0.00945 -0.02011 68 Ru 0.00094 -0.00266 0.01542 69 O -0.00262 0.00325 0.01028 70 O -0.00574 -0.00355 0.00234 71 O -0.00346 -0.00007 0.00212 72 O -0.01600 0.00621 -0.03165 73 Ti 0.00037 0.02585 0.02072 74 Ti -0.00207 0.00113 0.01249 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O OTi O RuO O O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197023 -0.000926 20.169639 ( 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 -0.003771 0.004778 23.349733 ( 0.0000, 0.0000, 0.0000) 9 O 3.198038 -0.000207 22.709721 ( 0.0000, 0.0000, 0.0000) 10 O 1.240452 1.551887 21.419150 ( 0.0000, 0.0000, 0.0000) 11 O 5.153750 1.551922 21.415491 ( 0.0000, 0.0000, 0.0000) 12 O -0.001072 -0.004788 25.860082 ( 0.0000, 0.0000, 0.0000) 13 O 4.408397 1.553150 24.614351 ( 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 3.196990 3.107017 20.171622 ( 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 -0.003633 3.099672 23.350495 ( 0.0000, 0.0000, 0.0000) 23 O 3.198342 3.105835 22.703522 ( 0.0000, 0.0000, 0.0000) 24 O 1.240060 4.663896 21.415682 ( 0.0000, 0.0000, 0.0000) 25 O 5.154917 4.664722 21.414200 ( 0.0000, 0.0000, 0.0000) 26 O -0.001015 3.108372 25.862060 ( 0.0000, 0.0000, 0.0000) 27 O 4.411868 4.653749 24.597888 ( 0.0000, 0.0000, 0.0000) 28 O 1.975754 4.651012 24.592835 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195892 6.216497 20.176652 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.004215 6.217976 23.350997 ( 0.0000, 0.0000, 0.0000) 38 O 3.196964 6.215422 22.714428 ( 0.0000, 0.0000, 0.0000) 39 O 1.240622 7.767495 21.415820 ( 0.0000, 0.0000, 0.0000) 40 O 5.154190 7.766926 21.414422 ( 0.0000, 0.0000, 0.0000) 41 O -0.004304 6.214584 25.862102 ( 0.0000, 0.0000, 0.0000) 42 O 4.409859 7.774125 24.604086 ( 0.0000, 0.0000, 0.0000) 43 O 1.976751 7.777701 24.599160 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000888 -0.001777 21.453271 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197093 1.551855 21.443969 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194488 -0.000684 24.840400 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002193 1.549697 24.843365 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000865 3.106895 21.453145 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197526 4.659815 21.445096 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194757 3.106558 24.839304 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000276 6.216116 21.443679 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197480 7.773867 21.446209 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193258 6.215648 24.808949 ( 0.0000, 0.0000, 0.0000) 69 O 3.180281 6.197765 26.500585 ( 0.0000, 0.0000, 0.0000) 70 O 3.194428 3.135851 26.527711 ( 0.0000, 0.0000, 0.0000) 71 O 3.194628 -0.026707 26.529114 ( 0.0000, 0.0000, 0.0000) 72 O 1.982048 1.552474 24.612682 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002821 7.760401 24.825271 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002431 4.662332 24.826934 ( 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 18:23:28 -2.72 +inf -543.267102 2 1 iter: 2 18:24:24 -2.24 -2.48 -556.115497 3 1 iter: 3 18:25:19 -2.51 -1.56 -543.433375 4 1 iter: 4 18:26:15 -3.12 -2.51 -543.235359 3 1 iter: 5 18:27:11 -3.41 -2.80 -543.156727 3 1 iter: 6 18:28:07 -3.99 -3.31 -543.158925 3 1 iter: 7 18:29:03 -4.59 -3.58 -543.160787 2 1 iter: 8 18:29:58 -4.68 -3.49 -543.155555 2 1 iter: 9 18:30:54 -4.97 -3.77 -543.155650 2 1 iter: 10 18:31:50 -5.32 -3.80 -543.158689 2 1 iter: 11 18:32:46 -5.44 -3.58 -543.152546 3 1 iter: 12 18:33:42 -5.67 -3.88 -543.155466 3 1 iter: 13 18:34:38 -5.86 -3.89 -543.154259 3 1 iter: 14 18:35:33 -6.09 -4.07 -543.154626 2 1 iter: 15 18:36:29 -6.26 -4.32 -543.154373 2 1 iter: 16 18:37:25 -6.64 -4.06 -543.155629 2 1 iter: 17 18:38:21 -7.04 -4.38 -543.154927 2 1 iter: 18 18:39:17 -6.91 -4.46 -543.155660 2 1 iter: 19 18:40:13 -7.02 -4.41 -543.154874 2 1 iter: 20 18:41:09 -7.01 -4.45 -543.155482 2 1 iter: 21 18:42:04 -7.28 -4.58 -543.155314 2 1 iter: 22 18:43:00 -7.40 -4.73 -543.155392 2 1 Converged after 22 iterations. Dipole moment: (-57.724258, -46.128262, -0.427279) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +431.139849 Potential: -599.242469 External: +0.000000 XC: -399.710047 Entropy (-ST): -1.723531 Local: +25.519040 -------------------------- Free energy: -544.017158 Extrapolated: -543.155392 Dipole-layer corrected work functions: 5.690370, 6.986698 eV Fermi level: -6.33853 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45432 0.50729 0 338 -6.40877 0.44581 0 339 -6.39601 0.42657 0 340 -6.32893 0.31735 1 337 -6.42131 0.46391 1 338 -6.33953 0.33499 1 339 -6.31064 0.28714 1 340 -6.27551 0.23163 No gap Forces in eV/Ang: 0 O 0.00012 -0.00048 -0.37872 1 O 0.00022 0.00190 0.45149 2 O -0.45775 -0.00013 -0.66334 3 O 0.45756 -0.00013 -0.66325 4 O -0.00122 -0.00726 0.00676 5 O 0.00138 -0.00439 0.47230 6 O -0.02909 -0.00014 -0.04824 7 O 0.02924 -0.00018 -0.04793 8 O 0.01799 -0.02006 0.01507 9 O -0.00201 -0.00867 0.01142 10 O 0.03995 -0.00073 -0.05201 11 O -0.03456 0.00059 -0.02818 12 O -0.00777 -0.00824 0.00790 13 O -0.00641 -0.00016 -0.01871 14 O 0.00015 -0.00118 -0.37887 15 O 0.00026 -0.00034 0.45087 16 O -0.45762 0.00096 -0.66364 17 O 0.45773 0.00100 -0.66352 18 O -0.00165 0.00658 0.00936 19 O 0.00133 -0.00755 0.47510 20 O -0.03326 0.00390 -0.04163 21 O 0.03263 0.00316 -0.04416 22 O 0.01690 0.02752 -0.00213 23 O -0.00411 0.00336 0.01073 24 O -0.00173 -0.02468 0.01430 25 O -0.00273 -0.02641 0.01721 26 O -0.00718 0.00893 0.00490 27 O -0.00293 0.03052 -0.02406 28 O -0.00214 0.02953 -0.02280 29 O -0.00004 -0.00064 -0.38301 30 O 0.00131 -0.00118 0.44723 31 O -0.45769 -0.00095 -0.66401 32 O 0.45778 -0.00100 -0.66390 33 O -0.00003 0.00270 -0.02396 34 O 0.00286 -0.00289 0.42179 35 O -0.03136 -0.00651 -0.04457 36 O 0.03072 -0.00570 -0.04700 37 O 0.03022 -0.00098 0.07396 38 O 0.00132 -0.00069 -0.02608 39 O 0.00011 0.02441 0.01323 40 O -0.00299 0.02536 0.01669 41 O -0.00114 0.00351 0.00373 42 O -0.00301 -0.03139 -0.02230 43 O 0.00391 -0.03535 -0.01026 44 O 0.00013 -0.00135 1.40835 45 O 0.00014 0.00218 1.40665 46 O 0.00008 0.00012 1.40544 47 Ru 0.00011 -0.00020 1.64234 48 Ru 0.00004 0.00127 -2.36054 49 Ru -0.00085 -0.00663 0.36741 50 Ru -0.00084 0.00092 -0.28257 51 Ru 0.00699 -0.00140 0.00912 52 Ru 0.00540 -0.00034 0.03421 53 Ru 0.00015 0.00139 -0.00405 54 Ti 0.00206 0.01230 -0.03882 55 Ru 0.00011 -0.00011 1.64196 56 Ru -0.00060 -0.00211 -2.35497 57 Ru -0.00101 -0.00264 0.37809 58 Ru -0.00035 -0.01324 -0.28841 59 Ru 0.00714 0.00142 0.01184 60 Ru -0.00555 0.00031 -0.00760 61 Ru -0.00140 0.00080 -0.00161 62 Ru 0.00008 -0.00000 1.64297 63 Ru -0.00058 0.00067 -2.35825 64 Ru -0.00451 0.00284 0.41504 65 Ru -0.00030 0.01432 -0.28921 66 Ru -0.00029 0.00106 0.02637 67 Ru -0.00507 -0.00185 -0.00690 68 Ru -0.00410 -0.00247 0.01086 69 O -0.00099 0.00253 0.00296 70 O -0.00766 -0.00367 0.00879 71 O -0.00451 0.00341 0.01270 72 O 0.00937 0.00387 -0.03134 73 Ti 0.00352 0.03221 0.03476 74 Ti -0.00017 -0.00682 0.02818 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O OTi O RuO O O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197019 -0.001359 20.169820 ( 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 -0.003699 0.004202 23.349359 ( 0.0000, 0.0000, 0.0000) 9 O 3.198030 -0.000386 22.709947 ( 0.0000, 0.0000, 0.0000) 10 O 1.241213 1.551947 21.416981 ( 0.0000, 0.0000, 0.0000) 11 O 5.153307 1.551971 21.413759 ( 0.0000, 0.0000, 0.0000) 12 O -0.001151 -0.005089 25.859967 ( 0.0000, 0.0000, 0.0000) 13 O 4.408584 1.553121 24.613460 ( 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 3.196978 3.107441 20.171895 ( 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 -0.003463 3.100342 23.349914 ( 0.0000, 0.0000, 0.0000) 23 O 3.198302 3.105829 22.703813 ( 0.0000, 0.0000, 0.0000) 24 O 1.240235 4.663182 21.416181 ( 0.0000, 0.0000, 0.0000) 25 O 5.154656 4.664010 21.414623 ( 0.0000, 0.0000, 0.0000) 26 O -0.001083 3.108644 25.861994 ( 0.0000, 0.0000, 0.0000) 27 O 4.412239 4.654285 24.597510 ( 0.0000, 0.0000, 0.0000) 28 O 1.975197 4.651634 24.592455 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195940 6.216564 20.176306 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.003509 6.217967 23.352922 ( 0.0000, 0.0000, 0.0000) 38 O 3.197011 6.215364 22.713828 ( 0.0000, 0.0000, 0.0000) 39 O 1.240810 7.768186 21.416285 ( 0.0000, 0.0000, 0.0000) 40 O 5.153935 7.767610 21.414828 ( 0.0000, 0.0000, 0.0000) 41 O -0.004251 6.214592 25.862895 ( 0.0000, 0.0000, 0.0000) 42 O 4.410262 7.773417 24.603727 ( 0.0000, 0.0000, 0.0000) 43 O 1.976303 7.776908 24.599057 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000772 -0.001671 21.452475 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197209 1.551830 21.444888 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194515 -0.000714 24.841208 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002169 1.549826 24.842941 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000745 3.106849 21.452501 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197464 4.659790 21.444960 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194733 3.106673 24.840098 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000285 6.216149 21.444837 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197417 7.773841 21.446059 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193176 6.215577 24.809051 ( 0.0000, 0.0000, 0.0000) 69 O 3.180306 6.197809 26.500697 ( 0.0000, 0.0000, 0.0000) 70 O 3.194255 3.135862 26.529014 ( 0.0000, 0.0000, 0.0000) 71 O 3.194492 -0.026659 26.530534 ( 0.0000, 0.0000, 0.0000) 72 O 1.982214 1.552673 24.611162 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002758 7.760017 24.825572 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002469 4.663041 24.826976 ( 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 18:45:07 -3.98 +inf -543.138017 3 1 iter: 2 18:46:03 -3.41 -3.06 -544.021746 4 1 iter: 3 18:46:58 -3.51 -2.16 -543.236480 3 1 iter: 4 18:47:54 -4.15 -2.73 -543.169907 3 1 iter: 5 18:48:50 -4.79 -3.42 -543.162188 2 1 iter: 6 18:49:46 -5.08 -3.80 -543.154084 3 1 iter: 7 18:50:42 -5.87 -3.89 -543.157223 2 1 iter: 8 18:51:38 -6.00 -4.18 -543.156233 2 1 iter: 9 18:52:33 -6.28 -4.27 -543.156007 2 1 iter: 10 18:53:29 -6.51 -4.38 -543.156273 2 1 iter: 11 18:54:25 -6.72 -4.19 -543.155817 2 1 iter: 12 18:55:21 -6.63 -4.53 -543.154551 2 1 iter: 13 18:56:16 -7.15 -4.60 -543.155601 2 1 iter: 14 18:57:12 -7.32 -4.79 -543.155203 2 1 iter: 15 18:58:08 -7.49 -4.86 -543.155298 2 1 Converged after 15 iterations. Dipole moment: (-57.783344, -46.016788, -0.427639) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.881088 Potential: -599.042102 External: +0.000000 XC: -399.652646 Entropy (-ST): -1.724851 Local: +25.520788 -------------------------- Free energy: -544.017724 Extrapolated: -543.155298 Dipole-layer corrected work functions: 5.690467, 6.987885 eV Fermi level: -6.33918 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45471 0.50699 0 338 -6.40930 0.44564 0 339 -6.39672 0.42668 0 340 -6.32926 0.31683 1 337 -6.42179 0.46369 1 338 -6.34009 0.33486 1 339 -6.31120 0.28700 1 340 -6.27626 0.23180 No gap Forces in eV/Ang: 0 O 0.00007 -0.00081 -0.37885 1 O 0.00022 0.00205 0.45184 2 O -0.45783 -0.00021 -0.66340 3 O 0.45766 -0.00021 -0.66331 4 O -0.00081 -0.00138 0.00489 5 O 0.00143 -0.00739 0.46362 6 O -0.02982 -0.00010 -0.04755 7 O 0.02997 -0.00015 -0.04759 8 O 0.01927 -0.01873 0.01722 9 O -0.00208 -0.00629 0.01757 10 O 0.01427 -0.00084 -0.02016 11 O -0.00901 0.00000 0.00253 12 O -0.00712 0.00471 0.00900 13 O -0.00916 0.00054 -0.00828 14 O 0.00010 -0.00090 -0.37889 15 O 0.00028 -0.00059 0.45129 16 O -0.45775 0.00061 -0.66365 17 O 0.45784 0.00066 -0.66354 18 O -0.00141 0.00077 0.00631 19 O 0.00131 -0.00436 0.46641 20 O -0.03278 0.00344 -0.04232 21 O 0.03216 0.00273 -0.04479 22 O 0.01745 0.02393 0.00421 23 O -0.00337 0.00343 0.01555 24 O -0.00498 -0.01488 0.00868 25 O 0.00305 -0.01710 0.01473 26 O -0.00716 -0.00126 0.00177 27 O -0.01530 0.02310 -0.01945 28 O 0.01199 0.01815 -0.01699 29 O -0.00003 -0.00057 -0.38336 30 O 0.00123 -0.00103 0.44670 31 O -0.45780 -0.00053 -0.66401 32 O 0.45788 -0.00059 -0.66391 33 O -0.00127 0.00136 -0.01845 34 O 0.00265 -0.00307 0.43044 35 O -0.03081 -0.00605 -0.04557 36 O 0.03019 -0.00525 -0.04794 37 O 0.02322 -0.00257 0.02795 38 O 0.00088 -0.00005 -0.02639 39 O -0.00434 0.01463 0.00822 40 O 0.00370 0.01576 0.01426 41 O -0.00500 0.00151 0.00583 42 O -0.01477 -0.02282 -0.01741 43 O 0.01716 -0.02332 -0.00465 44 O 0.00013 -0.00080 1.40784 45 O 0.00014 0.00150 1.40623 46 O 0.00007 0.00024 1.40521 47 Ru 0.00011 0.00010 1.64198 48 Ru -0.00000 0.00111 -2.36255 49 Ru -0.00090 -0.00513 0.37009 50 Ru -0.00097 0.00105 -0.28667 51 Ru 0.00523 0.00329 0.01951 52 Ru 0.00441 -0.00062 0.01861 53 Ru -0.00014 -0.00467 0.00211 54 Ti 0.00360 0.01053 -0.03104 55 Ru 0.00011 -0.00054 1.64155 56 Ru -0.00057 -0.00243 -2.35576 57 Ru -0.00109 -0.00428 0.38150 58 Ru -0.00028 -0.01203 -0.28611 59 Ru 0.00518 -0.00424 0.01662 60 Ru -0.00409 0.00190 -0.00320 61 Ru -0.00028 0.00452 0.00259 62 Ru 0.00009 0.00015 1.64272 63 Ru -0.00056 0.00114 -2.35923 64 Ru -0.00435 0.00289 0.41285 65 Ru -0.00023 0.01303 -0.28724 66 Ru -0.00072 0.00024 0.02839 67 Ru -0.00345 -0.00311 -0.00221 68 Ru -0.00237 -0.00159 0.00909 69 O -0.00098 0.00179 0.00069 70 O -0.00634 -0.00362 -0.02210 71 O -0.00384 0.00282 -0.02439 72 O 0.00530 0.00112 -0.01558 73 Ti 0.00177 0.04029 0.03632 74 Ti -0.00081 -0.01559 0.03490 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti OO O O Ru Ti O O OTi O Ru O O Ru Ou O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O Ou O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196893 -0.001561 20.170069 ( 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 -0.002371 0.002356 23.351974 ( 0.0000, 0.0000, 0.0000) 9 O 3.197833 -0.000928 22.710626 ( 0.0000, 0.0000, 0.0000) 10 O 1.242243 1.551835 21.417189 ( 0.0000, 0.0000, 0.0000) 11 O 5.152991 1.551799 21.415284 ( 0.0000, 0.0000, 0.0000) 12 O -0.001649 -0.005410 25.861986 ( 0.0000, 0.0000, 0.0000) 13 O 4.409114 1.553159 24.611791 ( 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 3.196803 3.107653 20.172310 ( 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 -0.002121 3.102212 23.351610 ( 0.0000, 0.0000, 0.0000) 23 O 3.197935 3.106137 22.704384 ( 0.0000, 0.0000, 0.0000) 24 O 1.240491 4.661596 21.416495 ( 0.0000, 0.0000, 0.0000) 25 O 5.154093 4.662238 21.415220 ( 0.0000, 0.0000, 0.0000) 26 O -0.001536 3.109279 25.863691 ( 0.0000, 0.0000, 0.0000) 27 O 4.413001 4.656262 24.595748 ( 0.0000, 0.0000, 0.0000) 28 O 1.974140 4.653646 24.590764 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195892 6.216760 20.175044 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001636 6.217925 23.353601 ( 0.0000, 0.0000, 0.0000) 38 O 3.197043 6.215314 22.711916 ( 0.0000, 0.0000, 0.0000) 39 O 1.241096 7.769880 21.416706 ( 0.0000, 0.0000, 0.0000) 40 O 5.153402 7.769411 21.415526 ( 0.0000, 0.0000, 0.0000) 41 O -0.004607 6.214868 25.861922 ( 0.0000, 0.0000, 0.0000) 42 O 4.411244 7.771260 24.602060 ( 0.0000, 0.0000, 0.0000) 43 O 1.975429 7.774572 24.598024 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000538 -0.001466 21.452591 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197311 1.551806 21.446715 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194466 -0.001160 24.839992 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002184 1.550320 24.843097 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000529 3.106595 21.452849 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197190 4.660261 21.443982 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194596 3.107328 24.839053 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000377 6.216193 21.448168 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197157 7.773380 21.445144 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193138 6.215466 24.809823 ( 0.0000, 0.0000, 0.0000) 69 O 3.180145 6.198014 26.501325 ( 0.0000, 0.0000, 0.0000) 70 O 3.193823 3.135707 26.528722 ( 0.0000, 0.0000, 0.0000) 71 O 3.194237 -0.026705 26.530160 ( 0.0000, 0.0000, 0.0000) 72 O 1.981975 1.552971 24.609396 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002684 7.762772 24.827261 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002547 4.662251 24.828304 ( 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 19:00:15 -3.42 +inf -543.147473 3 1 iter: 2 19:01:11 -4.02 -3.31 -543.192028 3 1 iter: 3 19:02:07 -4.45 -3.19 -543.159804 3 1 iter: 4 19:03:03 -4.89 -2.96 -543.162013 2 1 iter: 5 19:03:59 -5.53 -3.38 -543.158507 3 1 iter: 6 19:04:55 -5.48 -3.76 -543.155460 2 1 iter: 7 19:05:51 -5.66 -3.98 -543.155813 2 1 iter: 8 19:06:47 -5.96 -4.06 -543.157111 2 1 iter: 9 19:07:43 -6.13 -3.98 -543.155018 2 1 iter: 10 19:08:39 -6.10 -4.10 -543.154972 2 1 iter: 11 19:09:35 -6.33 -4.08 -543.155814 2 1 iter: 12 19:10:31 -6.47 -4.02 -543.155353 2 1 iter: 13 19:11:27 -7.12 -4.36 -543.155393 2 1 iter: 14 19:12:23 -7.30 -4.41 -543.155902 2 1 iter: 15 19:13:19 -7.82 -4.76 -543.155662 2 1 Converged after 15 iterations. Dipole moment: (-57.980109, -45.753744, -0.428230) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.436080 Potential: -598.678214 External: +0.000000 XC: -399.575458 Entropy (-ST): -1.725610 Local: +25.524735 -------------------------- Free energy: -544.018467 Extrapolated: -543.155662 Dipole-layer corrected work functions: 5.690358, 6.989570 eV Fermi level: -6.33996 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45622 0.50786 0 338 -6.41016 0.44575 0 339 -6.39758 0.42678 0 340 -6.32998 0.31671 1 337 -6.42265 0.46380 1 338 -6.34096 0.33500 1 339 -6.31182 0.28674 1 340 -6.27702 0.23176 No gap Forces in eV/Ang: 0 O -0.00005 -0.00051 -0.37999 1 O 0.00028 0.00141 0.45181 2 O -0.45752 -0.00019 -0.66359 3 O 0.45742 -0.00019 -0.66349 4 O 0.00062 0.00512 0.00530 5 O 0.00067 -0.00440 0.46754 6 O -0.03005 0.00004 -0.04638 7 O 0.03008 -0.00006 -0.04742 8 O 0.00915 -0.00394 -0.00415 9 O -0.00167 -0.00577 0.02022 10 O -0.01585 -0.00149 -0.00778 11 O 0.00581 0.00003 0.00401 12 O -0.00748 0.03063 0.01500 13 O -0.01851 0.00163 0.00638 14 O -0.00001 -0.00143 -0.37986 15 O 0.00038 0.00016 0.45139 16 O -0.45750 0.00054 -0.66372 17 O 0.45758 0.00061 -0.66358 18 O -0.00030 -0.00617 0.00561 19 O 0.00044 -0.00810 0.47093 20 O -0.03260 0.00245 -0.04270 21 O 0.03193 0.00168 -0.04563 22 O 0.00650 0.01113 -0.00326 23 O -0.00148 0.00657 0.01829 24 O -0.01105 -0.00206 0.00468 25 O 0.01296 -0.00507 0.01470 26 O -0.00948 -0.02361 0.00223 27 O -0.04325 0.00971 -0.01635 28 O 0.04124 0.00273 -0.01207 29 O -0.00004 -0.00043 -0.38289 30 O 0.00117 -0.00109 0.44582 31 O -0.45755 -0.00045 -0.66411 32 O 0.45763 -0.00054 -0.66398 33 O -0.00254 -0.00096 -0.01688 34 O 0.00100 -0.00287 0.45175 35 O -0.03046 -0.00503 -0.04633 36 O 0.02982 -0.00415 -0.04909 37 O 0.00470 -0.00392 -0.00570 38 O -0.00085 0.00076 -0.02399 39 O -0.01211 -0.00009 0.00408 40 O 0.01520 0.00088 0.01297 41 O -0.00365 0.00027 0.01179 42 O -0.03870 -0.01044 -0.00903 43 O 0.04308 -0.00857 0.00623 44 O 0.00012 -0.00075 1.40876 45 O 0.00013 0.00149 1.40713 46 O 0.00007 0.00015 1.40623 47 Ru 0.00006 -0.00008 1.64222 48 Ru -0.00009 0.00112 -2.36171 49 Ru -0.00105 -0.00418 0.37470 50 Ru -0.00056 0.00164 -0.28187 51 Ru 0.00219 0.00255 0.03027 52 Ru 0.00714 -0.00069 -0.01425 53 Ru 0.00314 -0.01121 0.01201 54 Ti 0.00410 0.00804 -0.02098 55 Ru 0.00006 -0.00034 1.64171 56 Ru -0.00057 -0.00205 -2.35508 57 Ru -0.00134 -0.00528 0.38687 58 Ru 0.00021 -0.00730 -0.28022 59 Ru 0.00237 -0.00386 0.01654 60 Ru -0.00096 -0.00974 0.00553 61 Ru 0.00279 0.00737 0.01065 62 Ru 0.00007 0.00015 1.64231 63 Ru -0.00053 0.00073 -2.35857 64 Ru -0.00399 0.00313 0.40191 65 Ru 0.00023 0.00799 -0.28128 66 Ru -0.00219 -0.00070 -0.00860 67 Ru 0.00014 0.00804 0.00595 68 Ru -0.00252 -0.00019 0.01337 69 O -0.00051 0.00028 -0.00722 70 O -0.00650 0.00090 -0.05048 71 O -0.00381 -0.00062 -0.05454 72 O 0.00563 -0.00092 0.00212 73 Ti 0.00161 0.02439 0.03375 74 Ti 0.00017 -0.00619 0.03664 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O Ru Ti O O OTi O RuO O O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196822 -0.001477 20.170260 ( 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 -0.001398 0.002291 23.353261 ( 0.0000, 0.0000, 0.0000) 9 O 3.197702 -0.001162 22.711287 ( 0.0000, 0.0000, 0.0000) 10 O 1.242547 1.551694 21.417819 ( 0.0000, 0.0000, 0.0000) 11 O 5.152733 1.551665 21.416702 ( 0.0000, 0.0000, 0.0000) 12 O -0.002086 -0.004822 25.862658 ( 0.0000, 0.0000, 0.0000) 13 O 4.408905 1.553207 24.611958 ( 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 3.196706 3.107549 20.172546 ( 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 -0.001276 3.102376 23.352342 ( 0.0000, 0.0000, 0.0000) 23 O 3.197706 3.106287 22.704941 ( 0.0000, 0.0000, 0.0000) 24 O 1.240359 4.660966 21.416662 ( 0.0000, 0.0000, 0.0000) 25 O 5.154094 4.661430 21.415789 ( 0.0000, 0.0000, 0.0000) 26 O -0.001963 3.108951 25.863961 ( 0.0000, 0.0000, 0.0000) 27 O 4.412657 4.657424 24.594510 ( 0.0000, 0.0000, 0.0000) 28 O 1.974365 4.654720 24.589633 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195809 6.216842 20.174141 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000700 6.217829 23.353932 ( 0.0000, 0.0000, 0.0000) 38 O 3.197034 6.215326 22.710714 ( 0.0000, 0.0000, 0.0000) 39 O 1.240970 7.770577 21.416960 ( 0.0000, 0.0000, 0.0000) 40 O 5.153458 7.770203 21.416151 ( 0.0000, 0.0000, 0.0000) 41 O -0.004847 6.215091 25.862287 ( 0.0000, 0.0000, 0.0000) 42 O 4.411109 7.770057 24.601000 ( 0.0000, 0.0000, 0.0000) 43 O 1.975751 7.773267 24.597496 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000380 -0.001365 21.453195 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197448 1.551792 21.447291 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194446 -0.001599 24.838824 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002175 1.550739 24.840492 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000384 3.106421 21.453322 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197021 4.660378 21.443602 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194525 3.107754 24.837940 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000455 6.216202 21.449688 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197019 7.773253 21.444827 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193111 6.215404 24.810483 ( 0.0000, 0.0000, 0.0000) 69 O 3.180070 6.198095 26.501662 ( 0.0000, 0.0000, 0.0000) 70 O 3.193482 3.135370 26.527354 ( 0.0000, 0.0000, 0.0000) 71 O 3.194073 -0.026517 26.528717 ( 0.0000, 0.0000, 0.0000) 72 O 1.981928 1.552985 24.609599 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002630 7.764880 24.829540 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002558 4.661644 24.830476 ( 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 19:15:26 -3.67 +inf -543.186480 3 1 iter: 2 19:16:21 -3.51 -3.16 -543.793366 3 1 iter: 3 19:17:17 -3.61 -2.11 -543.186399 3 1 iter: 4 19:18:13 -4.50 -2.99 -543.172300 3 1 iter: 5 19:19:09 -5.28 -3.49 -543.164205 3 1 iter: 6 19:20:05 -5.66 -3.68 -543.157207 3 1 iter: 7 19:21:01 -6.18 -3.95 -543.157170 2 1 iter: 8 19:21:57 -6.19 -4.11 -543.157393 2 1 iter: 9 19:22:52 -6.18 -4.22 -543.158392 2 1 iter: 10 19:23:48 -6.58 -3.94 -543.157753 2 1 iter: 11 19:24:44 -6.54 -4.22 -543.154237 3 1 iter: 12 19:25:40 -6.54 -4.07 -543.156523 3 1 iter: 13 19:26:36 -6.59 -4.43 -543.156716 2 1 iter: 14 19:27:31 -6.95 -4.54 -543.156289 2 1 iter: 15 19:28:27 -7.55 -4.75 -543.156333 2 1 Converged after 15 iterations. Dipole moment: (-58.083819, -45.773798, -0.427699) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762192.616910) Kinetic: +430.483259 Potential: -598.712653 External: +0.000000 XC: -399.586693 Entropy (-ST): -1.725374 Local: +25.522441 -------------------------- Free energy: -544.019020 Extrapolated: -543.156333 Dipole-layer corrected work functions: 5.690333, 6.987935 eV Fermi level: -6.33913 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45595 0.50854 0 338 -6.40932 0.44573 0 339 -6.39679 0.42685 0 340 -6.32941 0.31714 1 337 -6.42181 0.46378 1 338 -6.34009 0.33493 1 339 -6.31091 0.28660 1 340 -6.27617 0.23173 No gap Forces in eV/Ang: 0 O -0.00012 -0.00009 -0.38045 1 O 0.00033 0.00100 0.45187 2 O -0.45774 -0.00017 -0.66349 3 O 0.45768 -0.00016 -0.66339 4 O 0.00156 0.00610 0.00389 5 O -0.00017 -0.00255 0.47175 6 O -0.03007 0.00007 -0.04638 7 O 0.03008 -0.00005 -0.04799 8 O -0.00227 -0.00340 -0.01304 9 O -0.00113 -0.00252 0.01604 10 O -0.02222 -0.00113 -0.01150 11 O 0.01260 0.00002 -0.00655 12 O -0.00792 0.04212 0.01613 13 O -0.01201 0.00155 0.00279 14 O -0.00009 -0.00207 -0.38013 15 O 0.00044 0.00064 0.45151 16 O -0.45766 0.00060 -0.66354 17 O 0.45775 0.00068 -0.66340 18 O 0.00043 -0.00767 0.00447 19 O -0.00030 -0.01049 0.47462 20 O -0.03259 0.00151 -0.04287 21 O 0.03201 0.00061 -0.04628 22 O -0.00368 0.00922 -0.00357 23 O -0.00044 0.00456 0.01566 24 O -0.00745 0.00334 0.00202 25 O 0.00968 0.00113 0.01039 26 O -0.01003 -0.02999 0.00456 27 O -0.03484 0.00124 -0.01771 28 O 0.03212 -0.00344 -0.01115 29 O -0.00006 -0.00029 -0.38229 30 O 0.00117 -0.00112 0.44634 31 O -0.45772 -0.00054 -0.66392 32 O 0.45780 -0.00064 -0.66380 33 O -0.00177 -0.00203 -0.00743 34 O -0.00040 -0.00290 0.46216 35 O -0.03041 -0.00409 -0.04671 36 O 0.02987 -0.00307 -0.04992 37 O -0.00630 -0.00287 -0.01187 38 O -0.00203 0.00097 -0.02071 39 O -0.00922 -0.00592 0.00195 40 O 0.01195 -0.00525 0.00915 41 O -0.00388 -0.00010 0.01748 42 O -0.02750 -0.00191 -0.00314 43 O 0.02976 -0.00084 0.01001 44 O 0.00011 -0.00061 1.40916 45 O 0.00013 0.00138 1.40750 46 O 0.00008 0.00010 1.40666 47 Ru 0.00005 -0.00024 1.64336 48 Ru -0.00018 0.00115 -2.36137 49 Ru -0.00130 -0.00398 0.37693 50 Ru -0.00033 0.00164 -0.27817 51 Ru -0.00064 0.00088 0.01291 52 Ru 0.00297 -0.00079 -0.01679 53 Ru 0.00351 -0.00872 -0.00855 54 Ti 0.00178 0.00406 -0.00356 55 Ru 0.00005 -0.00018 1.64273 56 Ru -0.00061 -0.00151 -2.35505 57 Ru -0.00162 -0.00550 0.38891 58 Ru 0.00037 -0.00505 -0.27724 59 Ru -0.00021 -0.00233 0.00224 60 Ru 0.00107 -0.01090 0.00331 61 Ru 0.00136 0.00526 -0.00866 62 Ru 0.00007 0.00015 1.64266 63 Ru -0.00056 0.00016 -2.35850 64 Ru -0.00391 0.00325 0.39576 65 Ru 0.00038 0.00595 -0.27790 66 Ru -0.00195 -0.00163 -0.00435 67 Ru 0.00213 0.00935 0.00294 68 Ru -0.00136 -0.00160 0.00837 69 O 0.00016 -0.00110 0.00059 70 O -0.00831 0.00793 -0.02789 71 O -0.00478 -0.00625 -0.02792 72 O 0.00363 -0.00144 0.00045 73 Ti 0.00104 0.00679 0.01845 74 Ti 0.00008 0.00794 0.02097 Writing to Ti-ACE-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.079 2.078 0.0% | Symmetrize density: 0.000 0.000 0.0% | Forces: 257.468 257.468 1.1% | Hamiltonian: 9.970 0.003 0.0% | Atomic: 1.301 0.016 0.0% | XC Correction: 1.284 1.284 0.0% | Calculate atomic Hamiltonians: 0.165 0.165 0.0% | Communicate: 4.120 4.120 0.0% | Hartree integrate/restrict: 0.074 0.074 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 2.707 1.067 0.0% | Communicate bwd 0: 0.300 0.300 0.0% | Communicate bwd 1: 0.329 0.329 0.0% | Communicate fwd 0: 0.291 0.291 0.0% | Communicate fwd 1: 0.354 0.354 0.0% | fft: 0.166 0.166 0.0% | fft2: 0.200 0.200 0.0% | XC 3D grid: 1.592 1.592 0.0% | vbar: 0.010 0.010 0.0% | LCAO initialization: 50.038 4.460 0.0% | LCAO eigensolver: 23.524 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.915 6.915 0.0% | Orbital Layouts: 16.521 16.521 0.1% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.067 0.067 0.0% | LCAO to grid: 18.162 18.162 0.1% | Set positions (LCAO WFS): 3.891 3.158 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: 0.389 0.389 0.0% | mktci: 0.337 0.337 0.0% | Redistribute: 0.024 0.024 0.0% | SCF-cycle: 21449.367 0.962 0.0% | Davidson: 21085.188 3592.849 15.9% |-----| Apply hamiltonian: 512.286 512.286 2.3% || Subspace diag: 3065.496 0.227 0.0% | calc_h_matrix: 1246.034 814.674 3.6% || Apply hamiltonian: 431.360 431.360 1.9% || diagonalize: 177.260 177.260 0.8% | rotate_psi: 1641.975 1641.975 7.3% |--| calc. matrices: 8655.611 5932.915 26.3% |----------| Apply hamiltonian: 2722.696 2722.696 12.1% |----| diagonalize: 1992.708 1992.708 8.8% |---| rotate_psi: 3266.238 3266.238 14.5% |-----| Density: 47.348 0.012 0.0% | Atomic density matrices: 5.576 5.576 0.0% | Mix: 1.923 1.923 0.0% | Multipole moments: 0.588 0.588 0.0% | Pseudo density: 39.248 39.239 0.2% | Symmetrize density: 0.009 0.009 0.0% | Hamiltonian: 213.778 0.055 0.0% | Atomic: 28.069 0.361 0.0% | XC Correction: 27.708 27.708 0.1% | Calculate atomic Hamiltonians: 3.541 3.541 0.0% | Communicate: 88.294 88.294 0.4% | Hartree integrate/restrict: 1.644 1.644 0.0% | Poisson: 58.569 22.761 0.1% | Communicate bwd 0: 6.627 6.627 0.0% | Communicate bwd 1: 7.158 7.158 0.0% | Communicate fwd 0: 6.446 6.446 0.0% | Communicate fwd 1: 7.704 7.704 0.0% | fft: 3.575 3.575 0.0% | fft2: 4.299 4.299 0.0% | XC 3D grid: 33.400 33.400 0.1% | vbar: 0.206 0.206 0.0% | Orthonormalize: 102.092 0.020 0.0% | calc_s_matrix: 17.805 17.805 0.1% | inverse-cholesky: 46.683 46.683 0.2% | projections: 0.003 0.003 0.0% | rotate_psi_s: 37.581 37.581 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 814.502 814.502 3.6% || ------------------------------------------------------------------- Total: 22583.450 100.0% Memory usage: 505.30 MiB Date: Tue Aug 22 19:28:42 2023