___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node425.cluster Date: Tue Aug 22 14:05:47 2023 Arch: x86_64 Pid: 9768 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization Reference energy: -2760149.637727 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 85.75 MiB Calculator: 225.73 MiB Density: 6.13 MiB Arrays: 1.56 MiB Localized functions: 3.99 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 218.31 MiB Arrays psit_nG: 143.44 MiB Eigensolver: 73.81 MiB Projections: 0.51 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 74 Number of atomic orbitals: 1346 Number of bands in calculation: 408 Bands to converge: occupied states only Number of valence electrons: 672 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 408 bands from LCAO basis set 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 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 70 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 71 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 73 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 14:07:44 +0.46 +inf -721.274849 4 1 iter: 2 14:08:43 +1.72 -1.01 -1812.845510 37 1 iter: 3 14:09:41 +0.22 -0.66 -588.672691 38 1 iter: 4 14:10:40 +1.07 -1.11 -621.190581 38 1 iter: 5 14:11:38 +0.94 -1.13 -620.370651 4 1 iter: 6 14:12:37 +0.57 -1.20 -604.309312 38 1 iter: 7 14:13:35 -0.19 -1.20 -555.746231 37 1 iter: 8 14:14:33 -0.76 -1.33 -633.032109 4 1 iter: 9 14:15:32 -0.48 -1.19 -552.325063 3 1 iter: 10 14:16:30 -1.04 -1.35 -546.336287 4 1 iter: 11 14:17:29 -0.99 -1.40 -541.780979 4 1 iter: 12 14:18:27 -1.09 -1.45 -541.552209 36 1 iter: 13 14:19:25 -1.45 -1.50 -538.635504 37 1 iter: 14 14:20:24 -1.58 -1.53 -539.705380 2 1 iter: 15 14:21:22 -1.58 -1.52 -538.730082 3 1 iter: 16 14:22:20 -1.59 -1.56 -536.880233 4 1 iter: 17 14:23:19 -1.71 -1.65 -537.467435 4 1 iter: 18 14:24:17 -1.82 -1.66 -542.485740 36 1 iter: 19 14:25:15 -1.62 -1.61 -538.560795 37 1 iter: 20 14:26:13 -2.10 -1.76 -536.797562 5 1 iter: 21 14:27:12 -2.18 -1.90 -536.762632 3 1 iter: 22 14:28:10 -2.16 -2.15 -540.378689 35 1 iter: 23 14:29:09 -2.43 -1.77 -536.377618 4 1 iter: 24 14:30:07 -2.94 -2.35 -536.303274 4 1 iter: 25 14:31:05 -3.47 -2.41 -536.240529 4 1 iter: 26 14:32:03 -3.33 -2.51 -536.216537 3 1 iter: 27 14:33:02 -3.26 -2.65 -536.209206 3 1 iter: 28 14:34:00 -3.65 -2.76 -536.232432 3 1 iter: 29 14:34:59 -3.88 -2.72 -536.217073 3 1 iter: 30 14:35:57 -4.09 -2.77 -536.206095 3 1 iter: 31 14:36:55 -4.19 -2.98 -536.205484 3 1 iter: 32 14:37:53 -4.20 -3.02 -536.211696 3 1 iter: 33 14:38:52 -4.23 -3.08 -536.206783 3 1 iter: 34 14:39:50 -4.54 -3.04 -536.203916 2 1 iter: 35 14:40:49 -5.10 -3.31 -536.203660 2 1 iter: 36 14:41:47 -5.34 -3.31 -536.203520 3 1 iter: 37 14:42:45 -5.02 -3.41 -536.206112 3 1 iter: 38 14:43:43 -5.17 -3.38 -536.205399 3 1 iter: 39 14:44:42 -5.62 -3.49 -536.203259 3 1 iter: 40 14:45:40 -5.79 -3.46 -536.204622 2 1 iter: 41 14:46:38 -5.94 -3.58 -536.204448 2 1 iter: 42 14:47:37 -5.80 -3.64 -536.203809 2 1 iter: 43 14:48:35 -5.80 -3.73 -536.203850 2 1 iter: 44 14:49:34 -5.99 -3.79 -536.203650 3 1 iter: 45 14:50:32 -5.75 -3.76 -536.202946 3 1 iter: 46 14:51:30 -6.10 -3.47 -536.203487 2 1 iter: 47 14:52:29 -6.19 -3.93 -536.203021 2 1 iter: 48 14:53:27 -6.35 -4.09 -536.202785 2 1 iter: 49 14:54:25 -6.60 -4.01 -536.202928 2 1 iter: 50 14:55:24 -6.62 -4.23 -536.202845 2 1 iter: 51 14:56:22 -6.91 -4.22 -536.203007 2 1 iter: 52 14:57:20 -6.81 -4.36 -536.203390 2 1 iter: 53 14:58:19 -7.48 -4.47 -536.203153 2 1 Converged after 53 iterations. Dipole moment: (-57.569103, -54.547609, -0.360894) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +425.059758 Potential: -589.806997 External: +0.000000 XC: -395.451421 Entropy (-ST): -1.727565 Local: +24.859289 -------------------------- Free energy: -537.066936 Extrapolated: -536.203153 Dipole-layer corrected work functions: 5.688421, 6.783341 eV Fermi level: -6.23588 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.35026 0.50558 0 335 -6.31076 0.45261 0 336 -6.29362 0.42697 0 337 -6.24418 0.34716 1 334 -6.32148 0.46788 1 335 -6.27363 0.39551 1 336 -6.22600 0.31688 1 337 -6.20501 0.28228 No gap Forces in eV/Ang: 0 O 0.00029 -0.01643 -0.35547 1 O 0.00031 0.01791 0.44144 2 O -0.45973 0.00001 -0.66687 3 O 0.45964 -0.00003 -0.66692 4 O 0.00071 -0.17461 0.01239 5 O 0.00499 -0.04972 0.19409 6 O -0.04226 -0.00164 -0.02052 7 O 0.04316 -0.00073 -0.01732 8 O -0.01519 -0.60146 -0.58671 9 O -0.00224 -0.04429 -0.16918 10 O 0.00315 0.00024 -0.02571 11 O -0.00569 -0.00107 -0.02830 12 O -0.00176 -0.59672 -0.34387 13 O -0.67401 0.00636 -0.20298 14 O 0.00028 0.01557 -0.35524 15 O -0.00049 -0.01699 0.44019 16 O -0.46020 -0.00036 -0.66552 17 O 0.46002 -0.00020 -0.66551 18 O -0.00416 0.17728 0.01060 19 O 0.00491 0.04407 0.19358 20 O -0.04328 0.00722 -0.03582 21 O 0.04332 0.00616 -0.03421 22 O -0.01132 0.58961 -0.56260 23 O -0.00301 0.04873 -0.16071 24 O -0.09438 -0.11651 0.01060 25 O 0.09293 -0.11778 0.00588 26 O -0.00116 0.60381 -0.34259 27 O -0.27170 0.01491 0.66066 28 O 0.28088 0.01543 0.66624 29 O 0.00045 -0.00017 -0.38262 30 O 0.00047 -0.00029 0.48235 31 O -0.46014 0.00030 -0.66558 32 O 0.45998 0.00017 -0.66554 33 O -0.00009 0.00621 -0.06628 34 O 0.00463 -0.00219 0.51864 35 O -0.04258 -0.00941 -0.03664 36 O 0.04230 -0.00924 -0.03639 37 O 0.00205 0.00794 -0.43463 38 O -0.00337 0.01423 0.40818 39 O -0.09895 0.11620 0.00810 40 O 0.09245 0.11724 0.00453 41 O 0.00129 -0.01222 0.30067 42 O -0.24891 0.01661 0.62544 43 O 0.25741 0.01240 0.63667 44 O 0.00001 0.00084 1.41847 45 O 0.00011 -0.00000 1.41794 46 O -0.00006 0.00043 1.41311 47 Ru 0.00028 -0.00372 1.63414 48 Ru 0.00016 0.00026 -2.35913 49 Ru -0.00079 -0.04996 0.33438 50 Ru -0.00437 0.00048 -0.41472 51 Ru 0.00125 -0.15335 0.18700 52 Ru 0.00339 0.00535 0.12323 53 Ru -0.00727 -0.05099 0.21526 54 Ti 0.02337 -0.00179 1.85004 55 Ru 0.00029 0.00363 1.63385 56 Ru 0.00017 0.00573 -2.37689 57 Ru 0.00241 0.04027 0.33763 58 Ru -0.00275 0.05162 -0.30701 59 Ru 0.00219 0.15771 0.18718 60 Ru -0.00046 -0.26369 0.42800 61 Ru -0.00932 0.05594 0.22282 62 Ru 0.00023 -0.00008 1.63799 63 Ru 0.00006 -0.00605 -2.37848 64 Ru -0.00160 -0.00090 0.45785 65 Ru -0.00238 -0.05115 -0.30717 66 Ru -0.00331 -0.00047 0.14817 67 Ru -0.00225 0.24846 0.41276 68 Ru 0.00996 -0.01592 -4.06285 69 O 0.00565 0.05111 -0.02461 70 O -0.00483 -0.05274 -0.04455 71 O 0.66876 0.00368 -0.19345 72 Ti -0.00220 1.20623 0.14729 73 Ti -0.01112 -1.21193 0.14858 System changes: positions Initializing position-dependent things. Density initialized from wave functions 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 3.197622 -0.010275 20.172045 ( 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 -0.007273 0.071664 23.303458 ( 0.0000, 0.0000, 0.0000) 9 O 3.200431 0.008520 22.712196 ( 0.0000, 0.0000, 0.0000) 10 O 1.252865 1.553232 21.375592 ( 0.0000, 0.0000, 0.0000) 11 O 5.142722 1.553080 21.372460 ( 0.0000, 0.0000, 0.0000) 12 O -0.001081 0.013192 25.790872 ( 0.0000, 0.0000, 0.0000) 13 O 4.410670 1.551507 24.661382 ( 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 3.198826 3.115371 20.172448 ( 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 -0.007941 3.032145 23.303772 ( 0.0000, 0.0000, 0.0000) 23 O 3.200841 3.093781 22.708787 ( 0.0000, 0.0000, 0.0000) 24 O 1.239982 4.670714 21.426308 ( 0.0000, 0.0000, 0.0000) 25 O 5.155963 4.671833 21.424730 ( 0.0000, 0.0000, 0.0000) 26 O 0.000150 3.088255 25.791778 ( 0.0000, 0.0000, 0.0000) 27 O 4.417257 4.647526 24.610205 ( 0.0000, 0.0000, 0.0000) 28 O 1.970265 4.647793 24.604514 ( 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 3.197362 6.216319 20.182582 ( 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 -0.002909 6.216180 23.414248 ( 0.0000, 0.0000, 0.0000) 38 O 3.198057 6.215609 22.727422 ( 0.0000, 0.0000, 0.0000) 39 O 1.240577 7.761496 21.426601 ( 0.0000, 0.0000, 0.0000) 40 O 5.155684 7.760762 21.425069 ( 0.0000, 0.0000, 0.0000) 41 O -0.002230 6.214021 25.960921 ( 0.0000, 0.0000, 0.0000) 42 O 4.414804 7.779442 24.616217 ( 0.0000, 0.0000, 0.0000) 43 O 1.972096 7.780249 24.611204 ( 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 0.000029 0.003063 21.418490 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198403 1.551432 21.446519 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193684 -0.006872 24.862248 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.004251 1.550287 24.654242 ( 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 -0.000175 3.103283 21.418436 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198615 4.655310 21.460103 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193890 3.108809 24.856596 ( 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 0.000520 6.216461 21.452505 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198703 7.776802 21.461657 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193508 6.213643 24.766702 ( 0.0000, 0.0000, 0.0000) 69 O 3.192547 3.118575 26.546603 ( 0.0000, 0.0000, 0.0000) 70 O 3.194053 -0.007839 26.552026 ( 0.0000, 0.0000, 0.0000) 71 O 1.977331 1.549096 24.642511 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002964 7.717515 24.868388 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002169 4.706462 24.868014 ( 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 15:00:34 -1.95 +inf -536.789287 3 1 iter: 2 15:01:33 -1.88 -2.36 -560.916363 34 1 iter: 3 15:02:32 -2.22 -1.47 -536.941227 34 1 iter: 4 15:03:30 -2.68 -2.35 -536.569279 4 1 iter: 5 15:04:29 -3.36 -2.71 -536.500247 3 1 iter: 6 15:05:27 -3.71 -3.00 -536.488447 3 1 iter: 7 15:06:26 -4.16 -3.06 -536.484083 2 1 iter: 8 15:07:24 -4.02 -3.21 -536.495380 3 1 iter: 9 15:08:22 -4.47 -3.02 -536.477821 3 1 iter: 10 15:09:21 -4.62 -3.42 -536.482631 2 1 iter: 11 15:10:19 -4.90 -3.25 -536.479310 3 1 iter: 12 15:11:18 -4.74 -3.39 -536.474631 3 1 iter: 13 15:12:16 -4.83 -3.61 -536.473920 2 1 iter: 14 15:13:15 -5.37 -3.40 -536.474380 2 1 iter: 15 15:14:13 -5.66 -3.77 -536.474288 2 1 iter: 16 15:15:12 -5.71 -3.80 -536.476600 2 1 iter: 17 15:16:10 -6.25 -3.80 -536.475801 3 1 iter: 18 15:17:08 -6.42 -3.96 -536.476162 3 1 iter: 19 15:18:07 -6.54 -3.89 -536.474817 2 1 iter: 20 15:19:05 -6.60 -4.06 -536.475588 2 1 iter: 21 15:20:04 -6.68 -4.13 -536.475197 2 1 iter: 22 15:21:02 -6.94 -4.41 -536.475166 2 1 iter: 23 15:22:01 -6.75 -4.43 -536.475259 2 1 iter: 24 15:22:59 -6.74 -4.39 -536.475306 3 1 iter: 25 15:23:57 -6.90 -4.53 -536.474969 2 1 iter: 26 15:24:56 -7.38 -4.50 -536.475273 2 1 iter: 27 15:25:54 -7.74 -4.75 -536.475232 2 1 Converged after 27 iterations. Dipole moment: (-57.558941, -53.454617, -0.354417) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +427.683689 Potential: -592.127993 External: +0.000000 XC: -396.051140 Entropy (-ST): -1.718290 Local: +24.879357 -------------------------- Free energy: -537.334377 Extrapolated: -536.475232 Dipole-layer corrected work functions: 5.688173, 6.763444 eV Fermi level: -6.22581 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.33589 0.50028 0 335 -6.29968 0.45115 0 336 -6.28044 0.42219 0 337 -6.23415 0.34723 1 334 -6.30750 0.46239 1 335 -6.27496 0.41365 1 336 -6.21718 0.31895 1 337 -6.19158 0.27684 No gap Forces in eV/Ang: 0 O 0.00029 -0.01374 -0.36355 1 O 0.00031 0.01817 0.44982 2 O -0.45869 -0.00001 -0.66457 3 O 0.45859 -0.00004 -0.66460 4 O 0.00060 -0.13714 0.04333 5 O 0.00516 -0.05310 0.20807 6 O -0.04077 -0.00165 -0.01908 7 O 0.04163 -0.00077 -0.01594 8 O 0.00068 -0.47556 -0.29741 9 O -0.00294 -0.03326 -0.11604 10 O 0.00297 0.00057 -0.01683 11 O -0.00436 -0.00045 -0.01957 12 O 0.00259 -0.38439 -0.18859 13 O -0.37777 0.00760 -0.21460 14 O 0.00029 0.01296 -0.36339 15 O -0.00046 -0.01726 0.44873 16 O -0.45981 0.00003 -0.66351 17 O 0.45965 0.00017 -0.66350 18 O -0.00509 0.14129 0.04310 19 O 0.00509 0.04739 0.20774 20 O -0.03967 0.00850 -0.04096 21 O 0.03969 0.00746 -0.03938 22 O 0.00003 0.48167 -0.28802 23 O -0.00445 0.03921 -0.10682 24 O -0.05563 -0.09708 0.02141 25 O 0.05460 -0.09713 0.01568 26 O -0.00065 0.35659 -0.16731 27 O -0.19676 -0.00103 0.55963 28 O 0.20211 0.01051 0.56702 29 O 0.00046 -0.00023 -0.38991 30 O 0.00046 -0.00023 0.48276 31 O -0.45977 -0.00007 -0.66356 32 O 0.45963 -0.00020 -0.66353 33 O -0.00031 0.00387 -0.02312 34 O 0.00457 -0.00218 0.52582 35 O -0.03895 -0.01065 -0.04185 36 O 0.03867 -0.01048 -0.04159 37 O 0.00222 0.00620 -0.39764 38 O -0.00326 0.00814 0.40148 39 O -0.06055 0.09517 0.01898 40 O 0.05534 0.09538 0.01425 41 O -0.00280 -0.01257 0.07949 42 O -0.18676 0.01389 0.54947 43 O 0.19197 0.02315 0.53707 44 O 0.00001 0.00089 1.41712 45 O 0.00010 -0.00010 1.41658 46 O -0.00006 0.00044 1.41222 47 Ru 0.00028 -0.00405 1.63870 48 Ru 0.00016 0.00029 -2.36031 49 Ru -0.00074 -0.06019 0.33809 50 Ru -0.00438 0.00049 -0.41969 51 Ru 0.00031 -0.10817 0.07872 52 Ru 0.00283 0.00352 0.05251 53 Ru -0.00459 -0.00588 0.18267 54 Ti 0.02269 0.00819 1.52322 55 Ru 0.00029 0.00397 1.63846 56 Ru 0.00015 0.00507 -2.37511 57 Ru 0.00229 0.05075 0.34093 58 Ru -0.00272 0.05237 -0.30724 59 Ru 0.00135 0.11181 0.07919 60 Ru -0.00032 -0.20327 0.24303 61 Ru -0.00784 0.00902 0.19505 62 Ru 0.00024 -0.00009 1.64184 63 Ru 0.00003 -0.00545 -2.37659 64 Ru -0.00158 -0.00077 0.48290 65 Ru -0.00237 -0.05193 -0.30751 66 Ru -0.00332 -0.00016 0.14629 67 Ru -0.00202 0.19451 0.23137 68 Ru 0.01647 0.00259 -3.72323 69 O 0.00483 0.03780 0.08194 70 O -0.00378 -0.03849 0.07006 71 O 0.39852 0.00731 -0.20411 72 Ti -0.00370 0.74670 0.09270 73 Ti -0.01045 -0.78257 0.09423 System changes: positions Initializing position-dependent things. Density initialized from wave functions 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 3.197628 -0.011700 20.172579 ( 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 -0.007234 0.066716 23.300772 ( 0.0000, 0.0000, 0.0000) 9 O 3.200398 0.008178 22.711032 ( 0.0000, 0.0000, 0.0000) 10 O 1.252897 1.553239 21.375425 ( 0.0000, 0.0000, 0.0000) 11 O 5.142677 1.553076 21.372264 ( 0.0000, 0.0000, 0.0000) 12 O -0.001044 0.009407 25.789114 ( 0.0000, 0.0000, 0.0000) 13 O 4.407120 1.551593 24.659016 ( 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 3.198768 3.116844 20.172981 ( 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 -0.007919 3.037195 23.301160 ( 0.0000, 0.0000, 0.0000) 23 O 3.200789 3.094191 22.707725 ( 0.0000, 0.0000, 0.0000) 24 O 1.239450 4.669691 21.426562 ( 0.0000, 0.0000, 0.0000) 25 O 5.156485 4.670812 21.424921 ( 0.0000, 0.0000, 0.0000) 26 O 0.000144 3.091668 25.790292 ( 0.0000, 0.0000, 0.0000) 27 O 4.415253 4.647484 24.616120 ( 0.0000, 0.0000, 0.0000) 28 O 1.972319 4.647898 24.610513 ( 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 3.197359 6.216357 20.182414 ( 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 -0.002884 6.216244 23.409977 ( 0.0000, 0.0000, 0.0000) 38 O 3.198022 6.215686 22.731794 ( 0.0000, 0.0000, 0.0000) 39 O 1.239990 7.762494 21.426830 ( 0.0000, 0.0000, 0.0000) 40 O 5.156216 7.761761 21.425244 ( 0.0000, 0.0000, 0.0000) 41 O -0.002269 6.213883 25.961359 ( 0.0000, 0.0000, 0.0000) 42 O 4.412885 7.779588 24.622070 ( 0.0000, 0.0000, 0.0000) 43 O 1.974065 7.780523 24.616875 ( 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 0.000031 0.001969 21.419139 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198433 1.551467 21.446955 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193639 -0.006849 24.864179 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.004005 1.550396 24.670241 ( 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 -0.000162 3.104415 21.419091 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198612 4.653207 21.462398 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193807 3.108817 24.858672 ( 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 0.000483 6.216460 21.454098 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198682 7.778821 21.463831 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193701 6.213708 24.726703 ( 0.0000, 0.0000, 0.0000) 69 O 3.192598 3.118962 26.547705 ( 0.0000, 0.0000, 0.0000) 70 O 3.194014 -0.008231 26.553014 ( 0.0000, 0.0000, 0.0000) 71 O 1.981158 1.549183 24.640261 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003007 7.724776 24.869294 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002282 4.698751 24.868938 ( 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 15:28:09 -2.04 +inf -537.360097 3 1 iter: 2 15:29:07 -1.59 -2.19 -590.957343 35 1 iter: 3 15:30:06 -1.87 -1.32 -537.174901 33 1 iter: 4 15:31:04 -2.49 -2.45 -536.798606 4 1 iter: 5 15:32:03 -3.19 -2.69 -536.728201 3 1 iter: 6 15:33:01 -3.51 -3.02 -536.700327 3 1 iter: 7 15:34:00 -3.98 -3.19 -536.697861 3 1 iter: 8 15:34:58 -4.07 -3.22 -536.691848 3 1 iter: 9 15:35:56 -4.23 -3.33 -536.688035 3 1 iter: 10 15:36:55 -4.49 -3.39 -536.684790 3 1 iter: 11 15:37:53 -4.82 -3.55 -536.691518 3 1 iter: 12 15:38:52 -4.66 -3.28 -536.685173 3 1 iter: 13 15:39:50 -4.92 -3.14 -536.682686 3 1 iter: 14 15:40:48 -5.26 -3.48 -536.682243 3 1 iter: 15 15:41:46 -5.47 -3.48 -536.682558 2 1 iter: 16 15:42:44 -5.58 -3.71 -536.682776 2 1 iter: 17 15:43:43 -5.43 -3.84 -536.686709 2 1 iter: 18 15:44:41 -5.92 -3.59 -536.683148 2 1 iter: 19 15:45:40 -6.56 -4.08 -536.683669 2 1 iter: 20 15:46:38 -6.62 -4.24 -536.684035 2 1 iter: 21 15:47:36 -6.40 -4.21 -536.684282 2 1 iter: 22 15:48:35 -6.69 -4.12 -536.683824 2 1 iter: 23 15:49:33 -7.09 -4.52 -536.683859 2 1 iter: 24 15:50:31 -7.19 -4.52 -536.683644 2 1 iter: 25 15:51:30 -7.72 -4.66 -536.683782 2 1 Converged after 25 iterations. Dipole moment: (-57.566133, -52.648858, -0.350184) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +429.932926 Potential: -594.064457 External: +0.000000 XC: -396.566239 Entropy (-ST): -1.709294 Local: +24.868636 -------------------------- Free energy: -537.538428 Extrapolated: -536.683782 Dipole-layer corrected work functions: 5.688539, 6.750968 eV Fermi level: -6.21975 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.32617 0.49566 0 335 -6.29303 0.45028 0 336 -6.27093 0.41681 0 337 -6.22699 0.34539 1 334 -6.29742 0.45664 1 335 -6.27664 0.42566 1 336 -6.21189 0.32023 1 337 -6.18212 0.27135 No gap Forces in eV/Ang: 0 O 0.00029 -0.01122 -0.36514 1 O 0.00030 0.01916 0.45549 2 O -0.45833 -0.00002 -0.66463 3 O 0.45824 -0.00004 -0.66466 4 O 0.00046 -0.10711 0.05740 5 O 0.00521 -0.05452 0.21241 6 O -0.04095 -0.00163 -0.01483 7 O 0.04178 -0.00079 -0.01179 8 O 0.00965 -0.39611 -0.16030 9 O -0.00319 -0.02875 -0.09130 10 O -0.00362 0.00086 -0.01020 11 O 0.00284 0.00012 -0.01263 12 O 0.00488 -0.24709 -0.07686 13 O -0.21862 0.00693 -0.23008 14 O 0.00028 0.01053 -0.36501 15 O -0.00043 -0.01824 0.45450 16 O -0.45980 0.00024 -0.66380 17 O 0.45965 0.00037 -0.66379 18 O -0.00566 0.11085 0.05854 19 O 0.00515 0.04887 0.21231 20 O -0.03800 0.00956 -0.04352 21 O 0.03800 0.00857 -0.04202 22 O 0.01067 0.41259 -0.14282 23 O -0.00539 0.03598 -0.08296 24 O -0.03274 -0.08032 0.02258 25 O 0.03153 -0.07932 0.01627 26 O -0.00030 0.22989 -0.05078 27 O -0.13803 0.01303 0.48021 28 O 0.15960 0.01096 0.48273 29 O 0.00044 -0.00028 -0.39073 30 O 0.00046 -0.00020 0.48122 31 O -0.45975 -0.00027 -0.66385 32 O 0.45962 -0.00040 -0.66382 33 O -0.00044 0.00286 0.00008 34 O 0.00452 -0.00216 0.52974 35 O -0.03725 -0.01168 -0.04449 36 O 0.03696 -0.01150 -0.04423 37 O 0.00017 0.00479 -0.34079 38 O -0.00235 0.00435 0.35489 39 O -0.03732 0.07669 0.01983 40 O 0.03262 0.07627 0.01452 41 O -0.00342 -0.01339 -0.04798 42 O -0.13324 -0.00587 0.49045 43 O 0.14859 0.01283 0.47699 44 O 0.00001 0.00135 1.41492 45 O 0.00009 -0.00059 1.41438 46 O -0.00004 0.00043 1.40989 47 Ru 0.00027 -0.00427 1.64025 48 Ru 0.00014 0.00030 -2.36207 49 Ru -0.00071 -0.06777 0.34102 50 Ru -0.00430 0.00050 -0.42372 51 Ru -0.00010 -0.06657 0.05810 52 Ru 0.00197 0.00292 0.01985 53 Ru -0.00134 0.05762 0.21062 54 Ti 0.01753 0.00576 1.21940 55 Ru 0.00029 0.00420 1.64004 56 Ru 0.00012 0.00482 -2.37413 57 Ru 0.00215 0.05858 0.34378 58 Ru -0.00265 0.05611 -0.30740 59 Ru 0.00089 0.06979 0.05517 60 Ru -0.00041 -0.15213 0.11237 61 Ru -0.00505 -0.05377 0.22144 62 Ru 0.00023 -0.00010 1.64291 63 Ru 0.00000 -0.00523 -2.37554 64 Ru -0.00155 -0.00072 0.49907 65 Ru -0.00230 -0.05577 -0.30775 66 Ru -0.00284 -0.00045 0.10810 67 Ru -0.00214 0.14682 0.10310 68 Ru 0.00478 -0.00311 -3.29281 69 O 0.00398 0.01718 0.11497 70 O -0.00526 -0.02053 0.09851 71 O 0.24690 0.00994 -0.21683 72 Ti -0.00279 0.47979 0.03350 73 Ti -0.00907 -0.51684 0.03363 System changes: positions Initializing position-dependent things. Density initialized from wave functions 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 3.197634 -0.012945 20.173351 ( 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 -0.007082 0.062027 23.299283 ( 0.0000, 0.0000, 0.0000) 9 O 3.200357 0.007836 22.709983 ( 0.0000, 0.0000, 0.0000) 10 O 1.252836 1.553251 21.375319 ( 0.0000, 0.0000, 0.0000) 11 O 5.142730 1.553079 21.372127 ( 0.0000, 0.0000, 0.0000) 12 O -0.000975 0.006778 25.788517 ( 0.0000, 0.0000, 0.0000) 13 O 4.404956 1.551679 24.656091 ( 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 3.198695 3.118136 20.173773 ( 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 -0.007753 3.042126 23.299898 ( 0.0000, 0.0000, 0.0000) 23 O 3.200719 3.094627 22.706780 ( 0.0000, 0.0000, 0.0000) 24 O 1.239119 4.668738 21.426855 ( 0.0000, 0.0000, 0.0000) 25 O 5.156800 4.669875 21.425133 ( 0.0000, 0.0000, 0.0000) 26 O 0.000141 3.094082 25.790046 ( 0.0000, 0.0000, 0.0000) 27 O 4.413713 4.647668 24.621879 ( 0.0000, 0.0000, 0.0000) 28 O 1.974164 4.648033 24.616294 ( 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 3.197353 6.216388 20.182498 ( 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 -0.002886 6.216300 23.405867 ( 0.0000, 0.0000, 0.0000) 38 O 3.197995 6.215727 22.736125 ( 0.0000, 0.0000, 0.0000) 39 O 1.239603 7.763398 21.427088 ( 0.0000, 0.0000, 0.0000) 40 O 5.156546 7.762656 21.425433 ( 0.0000, 0.0000, 0.0000) 41 O -0.002316 6.213713 25.960310 ( 0.0000, 0.0000, 0.0000) 42 O 4.411383 7.779468 24.628021 ( 0.0000, 0.0000, 0.0000) 43 O 1.975780 7.780668 24.622639 ( 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 0.000028 0.001263 21.419743 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198455 1.551501 21.447078 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193631 -0.005950 24.866857 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.003798 1.550469 24.684582 ( 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 -0.000152 3.105160 21.419650 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198607 4.651462 21.463375 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193751 3.107967 24.861485 ( 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 0.000449 6.216454 21.455363 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198655 7.780512 21.464700 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193738 6.213669 24.686703 ( 0.0000, 0.0000, 0.0000) 69 O 3.192645 3.119120 26.549295 ( 0.0000, 0.0000, 0.0000) 70 O 3.193946 -0.008437 26.554393 ( 0.0000, 0.0000, 0.0000) 71 O 1.983711 1.549316 24.637510 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003041 7.729847 24.869539 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002392 4.693192 24.869182 ( 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 15:53:44 -2.07 +inf -537.358239 3 1 iter: 2 15:54:43 -1.72 -2.27 -577.612716 33 1 iter: 3 15:55:41 -2.04 -1.38 -537.362082 37 1 iter: 4 15:56:40 -2.56 -2.43 -536.972419 4 1 iter: 5 15:57:38 -3.27 -2.70 -536.896140 3 1 iter: 6 15:58:37 -3.57 -3.07 -536.871596 3 1 iter: 7 15:59:35 -3.99 -3.19 -536.864250 3 1 iter: 8 16:00:34 -4.26 -3.32 -536.875206 3 1 iter: 9 16:01:32 -4.50 -3.12 -536.858050 3 1 iter: 10 16:02:30 -4.74 -3.44 -536.865961 2 1 iter: 11 16:03:29 -4.86 -3.25 -536.857664 3 1 iter: 12 16:04:27 -4.91 -3.65 -536.855798 3 1 iter: 13 16:05:25 -4.99 -3.57 -536.854886 3 1 iter: 14 16:06:24 -5.47 -3.56 -536.856825 3 1 iter: 15 16:07:22 -5.62 -3.89 -536.855065 3 1 iter: 16 16:08:20 -5.60 -3.75 -536.856914 2 1 iter: 17 16:09:19 -5.96 -4.07 -536.857850 2 1 iter: 18 16:10:17 -6.48 -3.81 -536.856393 2 1 iter: 19 16:11:16 -6.66 -4.19 -536.856387 2 1 iter: 20 16:12:14 -6.99 -4.28 -536.856305 2 1 iter: 21 16:13:12 -6.72 -4.36 -536.856120 2 1 iter: 22 16:14:11 -6.62 -4.48 -536.856049 2 1 iter: 23 16:15:09 -6.45 -4.46 -536.859251 2 1 iter: 24 16:16:07 -6.46 -3.64 -536.856686 2 1 iter: 25 16:17:05 -6.80 -4.39 -536.856360 2 1 iter: 26 16:18:04 -7.42 -4.79 -536.856489 2 1 Converged after 26 iterations. Dipole moment: (-57.586219, -52.041408, -0.346271) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +432.148243 Potential: -595.960396 External: +0.000000 XC: -397.048299 Entropy (-ST): -1.700123 Local: +24.854025 -------------------------- Free energy: -537.706550 Extrapolated: -536.856489 Dipole-layer corrected work functions: 5.688996, 6.739553 eV Fermi level: -6.21427 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.31756 0.49165 0 335 -6.28691 0.44934 0 336 -6.26229 0.41185 0 337 -6.22004 0.34294 1 334 -6.28870 0.45195 1 335 -6.27510 0.43169 1 336 -6.20668 0.32068 1 337 -6.17283 0.26524 No gap Forces in eV/Ang: 0 O 0.00028 -0.00905 -0.36664 1 O 0.00030 0.02073 0.46021 2 O -0.45825 -0.00002 -0.66487 3 O 0.45815 -0.00005 -0.66488 4 O 0.00035 -0.07301 0.05584 5 O 0.00518 -0.05666 0.21662 6 O -0.04083 -0.00159 -0.01136 7 O 0.04162 -0.00080 -0.00846 8 O 0.00693 -0.30621 -0.05847 9 O -0.00325 -0.02215 -0.05849 10 O -0.00738 0.00120 -0.00559 11 O 0.00717 0.00082 -0.00728 12 O 0.00559 -0.12989 0.02739 13 O -0.10258 0.00425 -0.21655 14 O 0.00027 0.00845 -0.36656 15 O -0.00039 -0.01983 0.45931 16 O -0.46015 0.00042 -0.66428 17 O 0.46001 0.00056 -0.66427 18 O -0.00547 0.07407 0.05708 19 O 0.00514 0.05109 0.21646 20 O -0.03717 0.01057 -0.04458 21 O 0.03715 0.00963 -0.04318 22 O 0.01715 0.32930 -0.03742 23 O -0.00586 0.02935 -0.05123 24 O -0.01536 -0.06360 0.02443 25 O 0.01384 -0.06206 0.01808 26 O 0.00021 0.12637 0.05428 27 O -0.09049 0.02531 0.42843 28 O 0.11093 0.00907 0.40946 29 O 0.00041 -0.00035 -0.39114 30 O 0.00045 -0.00016 0.48062 31 O -0.46011 -0.00047 -0.66431 32 O 0.45999 -0.00058 -0.66429 33 O -0.00050 0.00183 0.00633 34 O 0.00451 -0.00218 0.53631 35 O -0.03641 -0.01267 -0.04560 36 O 0.03612 -0.01250 -0.04536 37 O -0.00016 0.00355 -0.25933 38 O -0.00172 0.00210 0.11349 39 O -0.01916 0.05859 0.02143 40 O 0.01500 0.05800 0.01611 41 O -0.00108 -0.01164 -0.12325 42 O -0.08198 -0.01848 0.40470 43 O 0.10830 -0.00341 0.42552 44 O 0.00002 0.00148 1.41433 45 O 0.00009 -0.00074 1.41378 46 O -0.00002 0.00042 1.40866 47 Ru 0.00026 -0.00469 1.64290 48 Ru 0.00014 0.00031 -2.36381 49 Ru -0.00067 -0.07636 0.33947 50 Ru -0.00413 0.00039 -0.42936 51 Ru -0.00026 -0.04752 0.04858 52 Ru 0.00110 0.00277 0.00129 53 Ru 0.00252 0.09668 0.20730 54 Ti 0.01527 -0.00063 0.95879 55 Ru 0.00028 0.00461 1.64274 56 Ru 0.00008 0.00493 -2.37370 57 Ru 0.00196 0.06740 0.34225 58 Ru -0.00254 0.05948 -0.30838 59 Ru 0.00073 0.05020 0.04550 60 Ru -0.00061 -0.13211 0.02053 61 Ru -0.00083 -0.09261 0.22023 62 Ru 0.00022 -0.00011 1.64537 63 Ru -0.00003 -0.00537 -2.37507 64 Ru -0.00151 -0.00065 0.50792 65 Ru -0.00221 -0.05913 -0.30876 66 Ru -0.00253 -0.00071 0.06663 67 Ru -0.00222 0.12908 0.01264 68 Ru 0.00252 0.00068 -2.87145 69 O 0.00250 -0.00085 0.15496 70 O -0.00721 -0.00535 0.13704 71 O 0.12211 0.01111 -0.20875 72 Ti -0.00263 0.29549 -0.01725 73 Ti -0.00666 -0.31503 -0.01973 System changes: positions Initializing position-dependent things. Density initialized from wave functions 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 3.197639 -0.013920 20.174161 ( 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 -0.006975 0.057831 23.298683 ( 0.0000, 0.0000, 0.0000) 9 O 3.200310 0.007531 22.709203 ( 0.0000, 0.0000, 0.0000) 10 O 1.252718 1.553268 21.375252 ( 0.0000, 0.0000, 0.0000) 11 O 5.142846 1.553092 21.372037 ( 0.0000, 0.0000, 0.0000) 12 O -0.000892 0.005187 25.789129 ( 0.0000, 0.0000, 0.0000) 13 O 4.403771 1.551736 24.652996 ( 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 3.198617 3.119123 20.174602 ( 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 -0.007490 3.046668 23.299616 ( 0.0000, 0.0000, 0.0000) 23 O 3.200634 3.095037 22.706101 ( 0.0000, 0.0000, 0.0000) 24 O 1.238941 4.667866 21.427205 ( 0.0000, 0.0000, 0.0000) 25 O 5.156955 4.669027 21.425391 ( 0.0000, 0.0000, 0.0000) 26 O 0.000145 3.095656 25.791046 ( 0.0000, 0.0000, 0.0000) 27 O 4.412535 4.648062 24.627843 ( 0.0000, 0.0000, 0.0000) 28 O 1.975657 4.648162 24.621962 ( 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 3.197345 6.216413 20.182620 ( 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 -0.002892 6.216347 23.402315 ( 0.0000, 0.0000, 0.0000) 38 O 3.197972 6.215751 22.737479 ( 0.0000, 0.0000, 0.0000) 39 O 1.239373 7.764194 21.427394 ( 0.0000, 0.0000, 0.0000) 40 O 5.156718 7.763444 21.425663 ( 0.0000, 0.0000, 0.0000) 41 O -0.002329 6.213547 25.958344 ( 0.0000, 0.0000, 0.0000) 42 O 4.410325 7.779165 24.633645 ( 0.0000, 0.0000, 0.0000) 43 O 1.977238 7.780589 24.628590 ( 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 0.000023 0.000655 21.420417 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198469 1.551540 21.447046 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193675 -0.004455 24.869856 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.003590 1.550450 24.697642 ( 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 -0.000143 3.105805 21.420275 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198598 4.649661 21.463433 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193747 3.106531 24.864667 ( 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 0.000414 6.216443 21.456223 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198623 7.782276 21.464650 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193754 6.213670 24.646703 ( 0.0000, 0.0000, 0.0000) 69 O 3.192679 3.119065 26.551566 ( 0.0000, 0.0000, 0.0000) 70 O 3.193839 -0.008477 26.556399 ( 0.0000, 0.0000, 0.0000) 71 O 1.985175 1.549479 24.634525 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003077 7.733596 24.869174 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002483 4.689182 24.868777 ( 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 16:20:15 -2.06 +inf -537.894149 3 1 iter: 2 16:21:13 -1.50 -2.13 -605.734808 34 1 iter: 3 16:22:12 -1.75 -1.27 -537.385577 36 1 iter: 4 16:23:11 -2.48 -2.52 -537.089920 4 1 iter: 5 16:24:09 -3.07 -2.78 -537.037434 4 1 iter: 6 16:25:08 -3.48 -2.97 -537.018816 3 1 iter: 7 16:26:07 -3.86 -3.18 -537.009939 3 1 iter: 8 16:27:05 -3.96 -3.23 -537.003006 3 1 iter: 9 16:28:04 -4.06 -3.35 -536.995508 3 1 iter: 10 16:29:02 -4.46 -3.47 -537.004653 3 1 iter: 11 16:30:00 -4.55 -3.24 -536.996357 3 1 iter: 12 16:30:59 -4.63 -3.65 -536.993902 2 1 iter: 13 16:31:57 -5.11 -3.46 -536.995664 3 1 iter: 14 16:32:55 -5.27 -3.79 -536.993689 3 1 iter: 15 16:33:54 -5.40 -3.59 -536.994001 2 1 iter: 16 16:34:52 -5.55 -3.84 -536.995239 3 1 iter: 17 16:35:51 -6.28 -4.10 -536.995055 3 1 iter: 18 16:36:49 -6.49 -4.22 -536.995073 2 1 iter: 19 16:37:48 -6.49 -4.22 -536.994781 2 1 iter: 20 16:38:46 -6.65 -4.37 -536.995051 2 1 iter: 21 16:39:45 -6.96 -4.36 -536.994586 2 1 iter: 22 16:40:43 -7.44 -4.46 -536.994910 2 1 Converged after 22 iterations. Dipole moment: (-57.612622, -51.611410, -0.343181) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.324660 Potential: -597.831399 External: +0.000000 XC: -397.487376 Entropy (-ST): -1.691618 Local: +24.845013 -------------------------- Free energy: -537.840719 Extrapolated: -536.994910 Dipole-layer corrected work functions: 5.688872, 6.730054 eV Fermi level: -6.20946 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.31015 0.48828 0 335 -6.28174 0.44880 0 336 -6.25478 0.40759 0 337 -6.21294 0.33912 1 334 -6.28221 0.44949 1 335 -6.27066 0.43227 1 336 -6.20225 0.32132 1 337 -6.16420 0.25915 No gap Forces in eV/Ang: 0 O 0.00027 -0.00709 -0.36834 1 O 0.00028 0.02229 0.46371 2 O -0.45799 -0.00003 -0.66502 3 O 0.45789 -0.00005 -0.66502 4 O 0.00018 -0.03856 0.04361 5 O 0.00520 -0.05821 0.21939 6 O -0.04134 -0.00154 -0.00793 7 O 0.04207 -0.00082 -0.00520 8 O -0.00227 -0.24589 0.01073 9 O -0.00309 -0.02250 -0.02688 10 O -0.01460 0.00143 0.00206 11 O 0.01454 0.00156 0.00125 12 O 0.00539 -0.05071 0.10064 13 O -0.03196 0.00208 -0.19974 14 O 0.00028 0.00657 -0.36829 15 O -0.00035 -0.02141 0.46291 16 O -0.46005 0.00068 -0.66460 17 O 0.45994 0.00080 -0.66458 18 O -0.00510 0.03772 0.04517 19 O 0.00506 0.05269 0.21905 20 O -0.03653 0.01135 -0.04637 21 O 0.03648 0.01049 -0.04510 22 O 0.01144 0.26225 0.03002 23 O -0.00542 0.02952 -0.02049 24 O -0.00475 -0.04735 0.02203 25 O 0.00266 -0.04550 0.01604 26 O 0.00067 0.05234 0.12762 27 O -0.06672 0.04471 0.33626 28 O 0.08842 0.02522 0.35342 29 O 0.00039 -0.00043 -0.39226 30 O 0.00043 -0.00013 0.47855 31 O -0.46001 -0.00072 -0.66463 32 O 0.45991 -0.00083 -0.66460 33 O -0.00063 0.00112 0.01667 34 O 0.00454 -0.00229 0.53927 35 O -0.03573 -0.01347 -0.04751 36 O 0.03545 -0.01330 -0.04728 37 O 0.00229 0.00220 -0.19251 38 O -0.00150 0.00121 -0.18630 39 O -0.00773 0.04139 0.01884 40 O 0.00381 0.04059 0.01364 41 O 0.00238 -0.00664 -0.18000 42 O -0.06318 -0.04195 0.31163 43 O 0.08188 -0.02910 0.34167 44 O 0.00003 0.00173 1.41565 45 O 0.00009 -0.00100 1.41510 46 O -0.00001 0.00042 1.40943 47 Ru 0.00026 -0.00516 1.64511 48 Ru 0.00012 0.00032 -2.36383 49 Ru -0.00063 -0.08165 0.33818 50 Ru -0.00397 0.00025 -0.43233 51 Ru -0.00057 -0.02140 0.05057 52 Ru 0.00041 0.00253 -0.00893 53 Ru 0.00604 0.11623 0.19459 54 Ti 0.00931 -0.00735 0.77263 55 Ru 0.00027 0.00508 1.64501 56 Ru 0.00005 0.00560 -2.37182 57 Ru 0.00178 0.07285 0.34107 58 Ru -0.00241 0.06156 -0.30971 59 Ru 0.00041 0.02316 0.05104 60 Ru -0.00091 -0.10208 -0.06494 61 Ru 0.00228 -0.11206 0.21079 62 Ru 0.00021 -0.00011 1.64751 63 Ru -0.00007 -0.00606 -2.37312 64 Ru -0.00146 -0.00064 0.51040 65 Ru -0.00211 -0.06115 -0.31008 66 Ru -0.00213 -0.00104 0.01326 67 Ru -0.00204 0.10068 -0.07123 68 Ru 0.00445 0.00331 -2.21193 69 O -0.00014 -0.02782 0.17705 70 O -0.00944 0.01798 0.15988 71 O 0.04653 0.00933 -0.20212 72 Ti -0.00156 0.15837 -0.05829 73 Ti -0.00351 -0.16843 -0.06125 System changes: positions Initializing position-dependent things. Density initialized from wave functions 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 3.197642 -0.014638 20.174942 ( 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 -0.007012 0.053356 23.298738 ( 0.0000, 0.0000, 0.0000) 9 O 3.200255 0.007123 22.708681 ( 0.0000, 0.0000, 0.0000) 10 O 1.252456 1.553294 21.375283 ( 0.0000, 0.0000, 0.0000) 11 O 5.143107 1.553119 21.372053 ( 0.0000, 0.0000, 0.0000) 12 O -0.000796 0.004188 25.790867 ( 0.0000, 0.0000, 0.0000) 13 O 4.403073 1.551773 24.649395 ( 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 3.198525 3.119826 20.175411 ( 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 -0.007279 3.051438 23.300035 ( 0.0000, 0.0000, 0.0000) 23 O 3.200536 3.095570 22.705693 ( 0.0000, 0.0000, 0.0000) 24 O 1.238841 4.667006 21.427595 ( 0.0000, 0.0000, 0.0000) 25 O 5.157018 4.668200 21.425673 ( 0.0000, 0.0000, 0.0000) 26 O 0.000157 3.096715 25.793257 ( 0.0000, 0.0000, 0.0000) 27 O 4.411319 4.648874 24.633940 ( 0.0000, 0.0000, 0.0000) 28 O 1.977279 4.648607 24.628337 ( 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 3.197334 6.216434 20.182902 ( 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 -0.002855 6.216388 23.398837 ( 0.0000, 0.0000, 0.0000) 38 O 3.197946 6.215774 22.734329 ( 0.0000, 0.0000, 0.0000) 39 O 1.239218 7.764948 21.427726 ( 0.0000, 0.0000, 0.0000) 40 O 5.156802 7.764183 21.425902 ( 0.0000, 0.0000, 0.0000) 41 O -0.002287 6.213424 25.955203 ( 0.0000, 0.0000, 0.0000) 42 O 4.409180 7.778414 24.639304 ( 0.0000, 0.0000, 0.0000) 43 O 1.978735 7.780069 24.634795 ( 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 0.000014 0.000257 21.421382 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198476 1.551586 21.446915 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193781 -0.002360 24.873404 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.003423 1.550314 24.711598 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000135 3.106235 21.421243 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198582 4.647812 21.462347 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193787 3.104513 24.868498 ( 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 0.000376 6.216424 21.456466 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198586 7.784097 21.463449 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193817 6.213708 24.606703 ( 0.0000, 0.0000, 0.0000) 69 O 3.192678 3.118577 26.554675 ( 0.0000, 0.0000, 0.0000) 70 O 3.193669 -0.008166 26.559190 ( 0.0000, 0.0000, 0.0000) 71 O 1.986125 1.549647 24.630891 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003103 7.736630 24.868146 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002547 4.685981 24.867695 ( 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 16:42:55 -2.06 +inf -537.619772 3 1 iter: 2 16:43:54 -1.72 -2.25 -579.388390 30 1 iter: 3 16:44:52 -2.02 -1.37 -537.480697 36 1 iter: 4 16:45:51 -2.57 -2.50 -537.178244 4 1 iter: 5 16:46:50 -3.25 -2.83 -537.134174 3 1 iter: 6 16:47:48 -3.59 -3.14 -537.118973 3 1 iter: 7 16:48:47 -4.00 -3.25 -537.111326 3 1 iter: 8 16:49:45 -4.24 -3.30 -537.152232 3 1 iter: 9 16:50:44 -4.59 -2.83 -537.111825 3 1 iter: 10 16:51:43 -4.86 -3.33 -537.112614 3 1 iter: 11 16:52:41 -4.90 -3.29 -537.106428 3 1 iter: 12 16:53:40 -4.95 -3.61 -537.104356 2 1 iter: 13 16:54:38 -5.17 -3.64 -537.103678 3 1 iter: 14 16:55:37 -5.39 -3.70 -537.107637 3 1 iter: 15 16:56:36 -5.38 -3.59 -537.103208 2 1 iter: 16 16:57:34 -5.86 -3.66 -537.104677 2 1 iter: 17 16:58:33 -6.31 -4.21 -537.104575 2 1 iter: 18 16:59:31 -6.52 -4.25 -537.104481 3 1 iter: 19 17:00:30 -6.61 -4.32 -537.104790 2 1 iter: 20 17:01:29 -6.61 -4.39 -537.105136 2 1 iter: 21 17:02:27 -7.07 -4.23 -537.104450 2 1 iter: 22 17:03:26 -7.06 -4.39 -537.105023 2 1 iter: 23 17:04:24 -7.09 -4.35 -537.105221 2 1 iter: 24 17:05:23 -7.41 -4.23 -537.105205 2 1 Converged after 24 iterations. Dipole moment: (-57.633649, -51.297396, -0.340050) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +436.496472 Potential: -599.702871 External: +0.000000 XC: -397.889819 Entropy (-ST): -1.682928 Local: +24.832478 -------------------------- Free energy: -537.946669 Extrapolated: -537.105205 Dipole-layer corrected work functions: 5.690345, 6.722028 eV Fermi level: -6.20619 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.30486 0.48563 0 335 -6.27760 0.44754 0 336 -6.25031 0.40570 0 337 -6.20755 0.33560 1 334 -6.27816 0.44836 1 335 -6.26609 0.43029 1 336 -6.19876 0.32095 1 337 -6.15678 0.25262 No gap Forces in eV/Ang: 0 O 0.00025 -0.00544 -0.37026 1 O 0.00028 0.02411 0.46903 2 O -0.45842 -0.00003 -0.66628 3 O 0.45833 -0.00005 -0.66627 4 O 0.00007 -0.00664 0.02378 5 O 0.00528 -0.06022 0.22456 6 O -0.04029 -0.00151 -0.00615 7 O 0.04098 -0.00085 -0.00357 8 O -0.01151 -0.21683 0.06807 9 O -0.00292 -0.02502 0.00115 10 O -0.01443 0.00136 0.00977 11 O 0.01415 0.00198 0.00937 12 O 0.00420 0.00265 0.16379 13 O 0.00927 -0.00127 -0.17916 14 O 0.00028 0.00499 -0.37026 15 O -0.00029 -0.02326 0.46831 16 O -0.46072 0.00033 -0.66609 17 O 0.46061 0.00045 -0.66607 18 O -0.00491 0.00476 0.02576 19 O 0.00504 0.05472 0.22438 20 O -0.03602 0.01207 -0.04635 21 O 0.03595 0.01126 -0.04519 22 O -0.00146 0.21123 0.07891 23 O -0.00497 0.03214 0.00694 24 O 0.00121 -0.03825 0.01774 25 O -0.00378 -0.03615 0.01234 26 O 0.00068 -0.00390 0.18750 27 O -0.06675 0.05962 0.23890 28 O 0.07783 0.04553 0.26752 29 O 0.00036 -0.00054 -0.39258 30 O 0.00042 -0.00010 0.47833 31 O -0.46067 -0.00037 -0.66611 32 O 0.46059 -0.00048 -0.66610 33 O -0.00075 0.00065 0.00050 34 O 0.00454 -0.00244 0.53914 35 O -0.03521 -0.01422 -0.04757 36 O 0.03495 -0.01405 -0.04734 37 O 0.00567 0.00123 -0.14978 38 O -0.00108 0.00172 -0.48614 39 O -0.00088 0.03160 0.01442 40 O -0.00290 0.03031 0.00940 41 O 0.00683 -0.00035 -0.19209 42 O -0.07008 -0.06207 0.24659 43 O 0.06096 -0.05527 0.23743 44 O 0.00004 0.00268 1.40874 45 O 0.00008 -0.00195 1.40820 46 O 0.00000 0.00041 1.40198 47 Ru 0.00025 -0.00463 1.64500 48 Ru 0.00009 0.00033 -2.37125 49 Ru -0.00060 -0.08610 0.33157 50 Ru -0.00384 0.00018 -0.43384 51 Ru -0.00095 -0.01395 0.04912 52 Ru -0.00039 0.00246 -0.01300 53 Ru 0.00652 0.10694 0.16861 54 Ti 0.00705 -0.00749 0.63018 55 Ru 0.00026 0.00454 1.64495 56 Ru 0.00002 0.00537 -2.37577 57 Ru 0.00152 0.07734 0.33461 58 Ru -0.00229 0.06156 -0.31056 59 Ru 0.00027 0.01482 0.05298 60 Ru -0.00134 -0.12288 -0.14260 61 Ru 0.00420 -0.10391 0.18702 62 Ru 0.00020 -0.00012 1.64771 63 Ru -0.00010 -0.00586 -2.37698 64 Ru -0.00140 -0.00057 0.50888 65 Ru -0.00205 -0.06112 -0.31093 66 Ru -0.00189 -0.00107 -0.02580 67 Ru -0.00194 0.12186 -0.14790 68 Ru 0.00917 0.00668 -1.58362 69 O -0.00503 -0.03845 0.18769 70 O -0.01270 0.02540 0.17662 71 O 0.00513 0.00782 -0.17511 72 Ti 0.00028 0.05522 -0.07847 73 Ti -0.00089 -0.06377 -0.07833 System changes: positions Initializing position-dependent things. Density initialized from wave functions 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 3.197644 -0.015050 20.175563 ( 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 -0.007221 0.048090 23.299534 ( 0.0000, 0.0000, 0.0000) 9 O 3.200189 0.006560 22.708446 ( 0.0000, 0.0000, 0.0000) 10 O 1.252144 1.553324 21.375442 ( 0.0000, 0.0000, 0.0000) 11 O 5.143412 1.553160 21.372199 ( 0.0000, 0.0000, 0.0000) 12 O -0.000701 0.003595 25.793903 ( 0.0000, 0.0000, 0.0000) 13 O 4.402619 1.551765 24.645254 ( 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 3.198415 3.120205 20.176072 ( 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 -0.007254 3.056674 23.301134 ( 0.0000, 0.0000, 0.0000) 23 O 3.200424 3.096292 22.705591 ( 0.0000, 0.0000, 0.0000) 24 O 1.238775 4.666053 21.428003 ( 0.0000, 0.0000, 0.0000) 25 O 5.157029 4.667291 21.425958 ( 0.0000, 0.0000, 0.0000) 26 O 0.000170 3.097317 25.796818 ( 0.0000, 0.0000, 0.0000) 27 O 4.409692 4.650120 24.640011 ( 0.0000, 0.0000, 0.0000) 28 O 1.979217 4.649511 24.634954 ( 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 3.197319 6.216455 20.182932 ( 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 -0.002749 6.216424 23.395090 ( 0.0000, 0.0000, 0.0000) 38 O 3.197919 6.215818 22.725569 ( 0.0000, 0.0000, 0.0000) 39 O 1.239101 7.765759 21.428060 ( 0.0000, 0.0000, 0.0000) 40 O 5.156832 7.764969 21.426124 ( 0.0000, 0.0000, 0.0000) 41 O -0.002159 6.213377 25.951302 ( 0.0000, 0.0000, 0.0000) 42 O 4.407527 7.777163 24.645411 ( 0.0000, 0.0000, 0.0000) 43 O 1.980327 7.778995 24.640862 ( 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 -0.000177 21.422604 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198473 1.551644 21.446739 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193915 -0.000007 24.877375 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.003245 1.550151 24.727113 ( 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 -0.000127 3.106695 21.422527 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198554 4.645057 21.459884 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193863 3.102235 24.872857 ( 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 0.000332 6.216401 21.456180 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198541 7.786817 21.460857 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193985 6.213809 24.566703 ( 0.0000, 0.0000, 0.0000) 69 O 3.192595 3.117830 26.558649 ( 0.0000, 0.0000, 0.0000) 70 O 3.193404 -0.007690 26.562876 ( 0.0000, 0.0000, 0.0000) 71 O 1.986894 1.549828 24.626832 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003106 7.739114 24.866628 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002587 4.683300 24.866168 ( 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 17:07:31 -2.01 +inf -539.481802 3 1 iter: 2 17:08:30 -1.14 -1.92 -693.498162 35 1 iter: 3 17:09:29 -1.46 -1.05 -541.135308 37 1 iter: 4 17:10:28 -1.94 -1.82 -537.729162 4 1 iter: 5 17:11:27 -2.39 -2.32 -537.300678 4 1 iter: 6 17:12:25 -3.03 -2.79 -537.251280 3 1 iter: 7 17:13:24 -3.15 -2.92 -537.234508 3 1 iter: 8 17:14:22 -3.73 -2.76 -537.241083 3 1 iter: 9 17:15:21 -3.87 -2.86 -537.245852 3 1 iter: 10 17:16:20 -4.07 -2.77 -537.206108 3 1 iter: 11 17:17:18 -4.00 -3.10 -537.191745 3 1 iter: 12 17:18:17 -4.15 -3.33 -537.195417 3 1 iter: 13 17:19:15 -4.30 -3.30 -537.191194 2 1 iter: 14 17:20:14 -4.51 -3.50 -537.188607 3 1 iter: 15 17:21:13 -4.89 -3.56 -537.189567 2 1 iter: 16 17:22:11 -5.09 -3.67 -537.188196 3 1 iter: 17 17:23:10 -5.36 -3.68 -537.187712 3 1 iter: 18 17:24:09 -5.59 -3.60 -537.189481 3 1 iter: 19 17:25:07 -5.73 -3.84 -537.188003 3 1 iter: 20 17:26:06 -5.99 -4.03 -537.187926 2 1 iter: 21 17:27:04 -6.05 -4.07 -537.189097 2 1 iter: 22 17:28:03 -6.41 -3.97 -537.188707 2 1 iter: 23 17:29:02 -6.81 -4.10 -537.188201 2 1 iter: 24 17:30:00 -6.77 -4.32 -537.188757 2 1 iter: 25 17:30:59 -6.98 -4.15 -537.188546 2 1 iter: 26 17:31:58 -6.92 -4.27 -537.188399 2 1 iter: 27 17:32:56 -7.25 -4.47 -537.188501 2 1 iter: 28 17:33:55 -7.39 -4.43 -537.188332 2 1 iter: 29 17:34:53 -7.07 -4.74 -537.187987 2 1 iter: 30 17:35:52 -7.45 -4.27 -537.188326 2 1 Converged after 30 iterations. Dipole moment: (-57.644314, -50.992358, -0.337791) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.449069 Potential: -601.387100 External: +0.000000 XC: -398.228563 Entropy (-ST): -1.677724 Local: +24.817129 -------------------------- Free energy: -538.027188 Extrapolated: -537.188326 Dipole-layer corrected work functions: 5.689035, 6.713862 eV Fermi level: -6.20145 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.29819 0.48307 0 335 -6.27316 0.44798 0 336 -6.24450 0.40400 0 337 -6.19892 0.32911 1 334 -6.27394 0.44912 1 335 -6.25883 0.42642 1 336 -6.19495 0.32250 1 337 -6.14868 0.24737 No gap Forces in eV/Ang: 0 O 0.00024 -0.00426 -0.36977 1 O 0.00027 0.02416 0.47303 2 O -0.45756 -0.00005 -0.66570 3 O 0.45747 -0.00006 -0.66569 4 O -0.00007 0.03408 -0.01079 5 O 0.00540 -0.06160 0.23234 6 O -0.03872 -0.00146 -0.00229 7 O 0.03939 -0.00089 0.00012 8 O -0.01428 -0.20536 0.12758 9 O -0.00266 -0.02857 0.02960 10 O -0.01693 0.00094 0.01862 11 O 0.01595 0.00212 0.01824 12 O 0.00208 0.03383 0.22452 13 O 0.04797 -0.00440 -0.16529 14 O 0.00028 0.00389 -0.36983 15 O -0.00022 -0.02334 0.47242 16 O -0.46008 0.00056 -0.66554 17 O 0.45997 0.00068 -0.66552 18 O -0.00449 -0.03595 -0.00874 19 O 0.00506 0.05611 0.23250 20 O -0.03515 0.01297 -0.04425 21 O 0.03507 0.01224 -0.04320 22 O -0.01090 0.18634 0.12879 23 O -0.00417 0.03540 0.03432 24 O 0.00414 -0.02713 0.00567 25 O -0.00724 -0.02513 0.00100 26 O 0.00059 -0.03868 0.23581 27 O -0.07572 0.07486 0.16328 28 O 0.05589 0.06632 0.15636 29 O 0.00035 -0.00063 -0.39159 30 O 0.00040 -0.00007 0.47426 31 O -0.46004 -0.00059 -0.66556 32 O 0.45996 -0.00070 -0.66556 33 O -0.00095 -0.00012 -0.00954 34 O 0.00451 -0.00268 0.53733 35 O -0.03431 -0.01517 -0.04561 36 O 0.03406 -0.01498 -0.04536 37 O 0.01222 0.00136 -0.09882 38 O -0.00087 0.00456 -0.80131 39 O 0.00335 0.02015 0.00199 40 O -0.00720 0.01822 -0.00285 41 O 0.01176 -0.00013 -0.19186 42 O -0.08012 -0.07909 0.20467 43 O 0.06282 -0.07648 0.15687 44 O 0.00006 0.00257 1.41232 45 O 0.00009 -0.00184 1.41179 46 O 0.00001 0.00042 1.40514 47 Ru 0.00025 -0.00529 1.64575 48 Ru 0.00006 0.00032 -2.36559 49 Ru -0.00057 -0.08699 0.32833 50 Ru -0.00383 0.00025 -0.42948 51 Ru -0.00150 0.00204 0.06735 52 Ru -0.00095 0.00201 -0.00525 53 Ru 0.00392 0.07895 0.14238 54 Ti 0.00890 -0.00511 0.46068 55 Ru 0.00026 0.00518 1.64578 56 Ru -0.00000 0.00678 -2.36746 57 Ru 0.00127 0.07821 0.33162 58 Ru -0.00220 0.06090 -0.30844 59 Ru -0.00041 -0.00278 0.07216 60 Ru -0.00163 -0.12680 -0.20012 61 Ru 0.00540 -0.07726 0.15790 62 Ru 0.00020 -0.00011 1.64911 63 Ru -0.00011 -0.00728 -2.36857 64 Ru -0.00135 -0.00048 0.50779 65 Ru -0.00203 -0.06052 -0.30893 66 Ru -0.00148 -0.00115 -0.05728 67 Ru -0.00197 0.12605 -0.20431 68 Ru 0.01037 0.01290 -0.79914 69 O -0.01205 -0.04984 0.17986 70 O -0.01852 0.03790 0.18018 71 O -0.02761 0.01088 -0.14232 72 Ti 0.00239 -0.03073 -0.10405 73 Ti 0.00199 0.02005 -0.09874 System changes: positions Initializing position-dependent things. Density initialized from wave functions 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 3.197645 -0.014876 20.175718 ( 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 -0.007555 0.040960 23.301577 ( 0.0000, 0.0000, 0.0000) 9 O 3.200105 0.005713 22.708625 ( 0.0000, 0.0000, 0.0000) 10 O 1.251682 1.553355 21.375821 ( 0.0000, 0.0000, 0.0000) 11 O 5.143849 1.553215 21.372560 ( 0.0000, 0.0000, 0.0000) 12 O -0.000615 0.003150 25.799028 ( 0.0000, 0.0000, 0.0000) 13 O 4.402514 1.551696 24.639872 ( 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 3.198272 3.119990 20.176283 ( 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 -0.007417 3.063487 23.303390 ( 0.0000, 0.0000, 0.0000) 23 O 3.200287 3.097348 22.705932 ( 0.0000, 0.0000, 0.0000) 24 O 1.238706 4.664938 21.428316 ( 0.0000, 0.0000, 0.0000) 25 O 5.157014 4.666232 21.426117 ( 0.0000, 0.0000, 0.0000) 26 O 0.000186 3.097677 25.802407 ( 0.0000, 0.0000, 0.0000) 27 O 4.407195 4.652085 24.646947 ( 0.0000, 0.0000, 0.0000) 28 O 1.981506 4.651146 24.641907 ( 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 3.197293 6.216470 20.182747 ( 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 -0.002474 6.216480 23.390838 ( 0.0000, 0.0000, 0.0000) 38 O 3.197886 6.215941 22.707833 ( 0.0000, 0.0000, 0.0000) 39 O 1.238984 7.766677 21.428267 ( 0.0000, 0.0000, 0.0000) 40 O 5.156827 7.765840 21.426181 ( 0.0000, 0.0000, 0.0000) 41 O -0.001890 6.213310 25.946185 ( 0.0000, 0.0000, 0.0000) 42 O 4.404977 7.775162 24.653089 ( 0.0000, 0.0000, 0.0000) 43 O 1.982623 7.777153 24.647674 ( 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 -0.000039 -0.000512 21.424651 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198460 1.551714 21.446699 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194035 0.002544 24.882254 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002954 1.549991 24.745441 ( 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 -0.000129 3.107036 21.424678 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198511 4.641153 21.455616 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193982 3.099759 24.878202 ( 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 0.000279 6.216368 21.455270 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198480 7.790674 21.456430 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194245 6.214072 24.526705 ( 0.0000, 0.0000, 0.0000) 69 O 3.192345 3.116638 26.563831 ( 0.0000, 0.0000, 0.0000) 70 O 3.192931 -0.006836 26.567897 ( 0.0000, 0.0000, 0.0000) 71 O 1.987555 1.550136 24.621953 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.003068 7.741226 24.864166 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002589 4.680851 24.863800 ( 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 17:38:01 -1.94 +inf -537.273270 3 1 iter: 2 17:39:00 -2.72 -2.90 -537.625029 3 1 iter: 3 17:39:59 -3.21 -2.34 -537.397699 3 1 iter: 4 17:40:58 -3.71 -2.49 -537.263278 3 1 iter: 5 17:41:56 -4.35 -3.22 -537.255257 3 1 iter: 6 17:42:55 -4.40 -3.28 -537.251989 3 1 iter: 7 17:43:54 -4.73 -3.28 -537.257222 3 1 iter: 8 17:44:52 -4.85 -3.26 -537.251946 3 1 iter: 9 17:45:51 -4.93 -3.45 -537.251964 3 1 iter: 10 17:46:49 -5.28 -3.64 -537.253671 2 1 iter: 11 17:47:48 -5.48 -3.50 -537.250783 3 1 iter: 12 17:48:46 -5.49 -3.59 -537.251303 3 1 iter: 13 17:49:45 -5.49 -3.67 -537.252761 3 1 iter: 14 17:50:43 -5.68 -3.72 -537.251149 3 1 iter: 15 17:51:42 -6.03 -3.99 -537.251420 2 1 iter: 16 17:52:41 -6.05 -4.13 -537.252373 2 1 iter: 17 17:53:40 -6.48 -3.97 -537.251202 2 1 iter: 18 17:54:38 -6.66 -4.09 -537.251465 3 1 iter: 19 17:55:37 -6.92 -4.23 -537.251804 2 1 iter: 20 17:56:36 -7.14 -4.26 -537.251642 2 1 iter: 21 17:57:34 -6.89 -4.44 -537.251670 2 1 iter: 22 17:58:33 -6.74 -4.54 -537.251938 2 1 iter: 23 17:59:31 -7.04 -4.36 -537.251497 2 1 iter: 24 18:00:30 -7.27 -4.51 -537.251628 2 1 iter: 25 18:01:29 -7.41 -4.83 -537.251791 2 1 Converged after 25 iterations. Dipole moment: (-57.659302, -50.635325, -0.335002) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +439.954924 Potential: -602.713899 External: +0.000000 XC: -398.465853 Entropy (-ST): -1.672732 Local: +24.809403 -------------------------- Free energy: -538.088157 Extrapolated: -537.251791 Dipole-layer corrected work functions: 5.689570, 6.705938 eV Fermi level: -6.19775 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.29314 0.48126 0 335 -6.26892 0.44718 0 336 -6.24183 0.40563 0 337 -6.19224 0.32415 1 334 -6.26993 0.44866 1 335 -6.25380 0.42437 1 336 -6.19122 0.32245 1 337 -6.14157 0.24208 No gap Forces in eV/Ang: 0 O 0.00024 -0.00339 -0.37048 1 O 0.00026 0.02265 0.47698 2 O -0.45782 -0.00005 -0.66591 3 O 0.45775 -0.00006 -0.66590 4 O -0.00025 0.08308 -0.05667 5 O 0.00556 -0.06309 0.24726 6 O -0.03659 -0.00141 -0.00208 7 O 0.03725 -0.00094 0.00018 8 O -0.00700 -0.19168 0.19754 9 O -0.00242 -0.03689 0.06022 10 O -0.01839 0.00012 0.03478 11 O 0.01642 0.00161 0.03405 12 O 0.00052 0.03964 0.29054 13 O 0.07769 -0.00497 -0.14851 14 O 0.00029 0.00308 -0.37063 15 O -0.00015 -0.02185 0.47652 16 O -0.46048 0.00035 -0.66579 17 O 0.46038 0.00047 -0.66578 18 O -0.00378 -0.08341 -0.05512 19 O 0.00521 0.05748 0.24792 20 O -0.03566 0.01356 -0.04302 21 O 0.03555 0.01289 -0.04211 22 O -0.01063 0.18125 0.19466 23 O -0.00318 0.04304 0.06315 24 O 0.00519 -0.01809 -0.00760 25 O -0.00855 -0.01604 -0.01132 26 O 0.00077 -0.04235 0.27464 27 O -0.08450 0.09977 0.12674 28 O 0.05828 0.08413 0.08171 29 O 0.00036 -0.00073 -0.39114 30 O 0.00038 -0.00007 0.46757 31 O -0.46045 -0.00037 -0.66582 32 O 0.46037 -0.00049 -0.66581 33 O -0.00118 -0.00112 -0.02671 34 O 0.00440 -0.00299 0.53216 35 O -0.03482 -0.01582 -0.04452 36 O 0.03458 -0.01558 -0.04425 37 O 0.01205 0.00201 -0.01276 38 O 0.00078 0.00319 -0.99812 39 O 0.00581 0.01128 -0.01172 40 O -0.00961 0.00853 -0.01623 41 O 0.01149 -0.00598 -0.18921 42 O -0.06563 -0.09143 0.14566 43 O 0.08371 -0.09221 0.12376 44 O 0.00006 0.00280 1.41037 45 O 0.00009 -0.00206 1.40984 46 O 0.00002 0.00041 1.40309 47 Ru 0.00025 -0.00528 1.64641 48 Ru 0.00003 0.00032 -2.37101 49 Ru -0.00054 -0.08234 0.31540 50 Ru -0.00388 0.00044 -0.42417 51 Ru -0.00215 0.01448 0.07229 52 Ru -0.00140 0.00197 0.00099 53 Ru 0.00142 0.03360 0.09117 54 Ti -0.00355 -0.01631 0.28526 55 Ru 0.00026 0.00518 1.64650 56 Ru -0.00002 0.00735 -2.36799 57 Ru 0.00096 0.07355 0.31896 58 Ru -0.00212 0.05707 -0.30906 59 Ru -0.00123 -0.01699 0.07649 60 Ru -0.00225 -0.13326 -0.24503 61 Ru 0.00459 -0.02989 0.09441 62 Ru 0.00020 -0.00011 1.65061 63 Ru -0.00013 -0.00786 -2.36902 64 Ru -0.00132 -0.00033 0.49827 65 Ru -0.00202 -0.05679 -0.30970 66 Ru -0.00086 -0.00152 -0.09272 67 Ru -0.00226 0.13271 -0.24810 68 Ru -0.00648 -0.00396 -0.06686 69 O -0.02123 -0.05896 0.18352 70 O -0.02219 0.05330 0.18522 71 O -0.05145 0.01532 -0.09262 72 Ti 0.00448 -0.09744 -0.11252 73 Ti 0.00407 0.08632 -0.10229 System changes: positions Initializing position-dependent things. Density initialized from wave functions 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 3.197643 -0.013576 20.174893 ( 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 -0.007864 0.031152 23.305847 ( 0.0000, 0.0000, 0.0000) 9 O 3.199993 0.004335 22.709520 ( 0.0000, 0.0000, 0.0000) 10 O 1.251014 1.553380 21.376704 ( 0.0000, 0.0000, 0.0000) 11 O 5.144460 1.553281 21.373408 ( 0.0000, 0.0000, 0.0000) 12 O -0.000533 0.002479 25.807525 ( 0.0000, 0.0000, 0.0000) 13 O 4.402847 1.551587 24.632717 ( 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 3.198088 3.118671 20.175524 ( 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 -0.007657 3.073019 23.307848 ( 0.0000, 0.0000, 0.0000) 23 O 3.200120 3.099002 22.707017 ( 0.0000, 0.0000, 0.0000) 24 O 1.238604 4.663557 21.428450 ( 0.0000, 0.0000, 0.0000) 25 O 5.156994 4.664929 21.426059 ( 0.0000, 0.0000, 0.0000) 26 O 0.000210 3.098249 25.810940 ( 0.0000, 0.0000, 0.0000) 27 O 4.403415 4.655365 24.655899 ( 0.0000, 0.0000, 0.0000) 28 O 1.984810 4.653838 24.650009 ( 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 3.197253 6.216471 20.182074 ( 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 -0.002085 6.216575 23.386694 ( 0.0000, 0.0000, 0.0000) 38 O 3.197874 6.216089 22.678760 ( 0.0000, 0.0000, 0.0000) 39 O 1.238847 7.767790 21.428242 ( 0.0000, 0.0000, 0.0000) 40 O 5.156795 7.766869 21.425956 ( 0.0000, 0.0000, 0.0000) 41 O -0.001519 6.213086 25.939247 ( 0.0000, 0.0000, 0.0000) 42 O 4.401635 7.772110 24.662643 ( 0.0000, 0.0000, 0.0000) 43 O 1.986363 7.774243 24.656504 ( 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 -0.000102 -0.000747 21.427654 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198433 1.551811 21.446825 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194139 0.005005 24.887915 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002811 1.549536 24.767532 ( 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 -0.000150 3.107238 21.427813 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198438 4.635479 21.448791 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194125 3.097444 24.884241 ( 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 0.000218 6.216314 21.453273 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198388 7.796282 21.449405 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194251 6.214076 24.486705 ( 0.0000, 0.0000, 0.0000) 69 O 3.191789 3.114801 26.571092 ( 0.0000, 0.0000, 0.0000) 70 O 3.192186 -0.005328 26.574982 ( 0.0000, 0.0000, 0.0000) 71 O 1.988143 1.550665 24.616253 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002969 7.742986 24.860609 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002548 4.678588 24.860492 ( 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 18:03:38 -1.83 +inf -537.491763 3 1 iter: 2 18:04:36 -2.07 -2.45 -553.713441 3 1 iter: 3 18:05:35 -2.49 -1.53 -537.705471 4 1 iter: 4 18:06:34 -2.94 -2.35 -537.333042 3 1 iter: 5 18:07:32 -3.43 -2.94 -537.315438 3 1 iter: 6 18:08:31 -3.95 -3.18 -537.310046 3 1 iter: 7 18:09:29 -4.35 -3.27 -537.311557 3 1 iter: 8 18:10:28 -4.48 -3.38 -537.314981 3 1 iter: 9 18:11:26 -4.61 -3.21 -537.308677 2 1 iter: 10 18:12:25 -4.96 -3.53 -537.309640 3 1 iter: 11 18:13:24 -5.04 -3.58 -537.310142 3 1 iter: 12 18:14:22 -5.15 -3.43 -537.308078 3 1 iter: 13 18:15:21 -5.37 -3.74 -537.309262 3 1 iter: 14 18:16:20 -5.70 -4.04 -537.309340 2 1 iter: 15 18:17:18 -6.35 -4.03 -537.308930 2 1 iter: 16 18:18:17 -6.34 -4.08 -537.309937 2 1 iter: 17 18:19:20 -6.51 -3.91 -537.309181 2 1 iter: 18 18:20:19 -6.69 -4.24 -537.309201 2 1 iter: 19 18:21:18 -6.84 -4.25 -537.309353 2 1 iter: 20 18:22:17 -6.91 -4.33 -537.309227 2 1 iter: 21 18:23:15 -6.90 -4.51 -537.309002 2 1 iter: 22 18:24:14 -7.43 -4.55 -537.309310 2 1 Converged after 22 iterations. Dipole moment: (-57.680140, -50.148491, -0.334939) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.514911 Potential: -603.271028 External: +0.000000 XC: -398.522064 Entropy (-ST): -1.669684 Local: +24.803714 -------------------------- Free energy: -538.144152 Extrapolated: -537.309310 Dipole-layer corrected work functions: 5.689702, 6.705880 eV Fermi level: -6.19779 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.29240 0.48021 0 335 -6.26862 0.44669 0 336 -6.24431 0.40949 0 337 -6.18827 0.31748 1 334 -6.26985 0.44849 1 335 -6.25248 0.42227 1 336 -6.19155 0.32294 1 337 -6.13854 0.23738 No gap Forces in eV/Ang: 0 O 0.00023 -0.00330 -0.37080 1 O 0.00023 0.01884 0.48125 2 O -0.45751 -0.00006 -0.66672 3 O 0.45743 -0.00006 -0.66672 4 O -0.00064 0.13924 -0.11264 5 O 0.00563 -0.06363 0.26773 6 O -0.03295 -0.00134 -0.00380 7 O 0.03361 -0.00098 -0.00178 8 O 0.00531 -0.10613 0.24957 9 O -0.00298 -0.04453 0.08228 10 O -0.02038 -0.00100 0.05914 11 O 0.01731 0.00063 0.05846 12 O 0.00096 0.02151 0.30006 13 O 0.09024 0.00109 -0.10434 14 O 0.00028 0.00298 -0.37106 15 O -0.00004 -0.01804 0.48093 16 O -0.46040 0.00013 -0.66653 17 O 0.46031 0.00025 -0.66650 18 O -0.00269 -0.13575 -0.11317 19 O 0.00534 0.05785 0.26884 20 O -0.03579 0.01435 -0.04142 21 O 0.03563 0.01377 -0.04069 22 O 0.00251 0.13734 0.23658 23 O -0.00187 0.05206 0.08528 24 O 0.00473 -0.01077 -0.03278 25 O -0.00805 -0.00889 -0.03515 26 O 0.00048 -0.01024 0.26284 27 O -0.04717 0.11033 0.04911 28 O 0.06968 0.10349 0.05553 29 O 0.00038 -0.00080 -0.38965 30 O 0.00036 -0.00008 0.45634 31 O -0.46038 -0.00014 -0.66657 32 O 0.46031 -0.00026 -0.66655 33 O -0.00162 -0.00234 -0.06328 34 O 0.00428 -0.00355 0.51898 35 O -0.03495 -0.01670 -0.04308 36 O 0.03473 -0.01641 -0.04280 37 O 0.00531 0.00323 0.08539 38 O 0.00149 0.00378 -0.98406 39 O 0.00646 0.00510 -0.03687 40 O -0.00955 0.00169 -0.04088 41 O 0.00287 -0.01045 -0.21979 42 O -0.01522 -0.08194 0.01265 43 O 0.05660 -0.09846 0.05763 44 O 0.00008 0.00275 1.40997 45 O 0.00010 -0.00200 1.40945 46 O 0.00001 0.00040 1.40377 47 Ru 0.00025 -0.00546 1.64542 48 Ru -0.00000 0.00028 -2.37793 49 Ru -0.00048 -0.06973 0.29267 50 Ru -0.00390 0.00064 -0.41195 51 Ru -0.00291 0.03005 0.08777 52 Ru -0.00202 0.00116 0.01347 53 Ru 0.00513 -0.01825 0.07816 54 Ti -0.00406 -0.02089 0.10519 55 Ru 0.00025 0.00534 1.64557 56 Ru -0.00006 0.00792 -2.36821 57 Ru 0.00055 0.06103 0.29656 58 Ru -0.00201 0.05000 -0.30855 59 Ru -0.00225 -0.03450 0.09339 60 Ru -0.00295 -0.12155 -0.26108 61 Ru 0.00508 0.02312 0.07170 62 Ru 0.00020 -0.00010 1.65082 63 Ru -0.00012 -0.00840 -2.36913 64 Ru -0.00125 -0.00022 0.48288 65 Ru -0.00193 -0.04979 -0.30936 66 Ru -0.00058 -0.00196 -0.10563 67 Ru -0.00248 0.12247 -0.26162 68 Ru -0.00915 -0.00251 0.41600 69 O -0.01739 -0.08333 0.13704 70 O -0.00643 0.08500 0.12587 71 O -0.07709 0.00938 -0.03282 72 Ti 0.00569 -0.13459 -0.10793 73 Ti 0.00365 0.12164 -0.09596 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197629 -0.010255 20.172205 ( 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 -0.007974 0.020053 23.313100 ( 0.0000, 0.0000, 0.0000) 9 O 3.199831 0.002263 22.711401 ( 0.0000, 0.0000, 0.0000) 10 O 1.250067 1.553383 21.378541 ( 0.0000, 0.0000, 0.0000) 11 O 5.145297 1.553343 21.375199 ( 0.0000, 0.0000, 0.0000) 12 O -0.000424 0.001139 25.819424 ( 0.0000, 0.0000, 0.0000) 13 O 4.403668 1.551578 24.624283 ( 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 3.197872 3.115420 20.172873 ( 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 -0.007701 3.084719 23.315063 ( 0.0000, 0.0000, 0.0000) 23 O 3.199932 3.101475 22.709146 ( 0.0000, 0.0000, 0.0000) 24 O 1.238449 4.661920 21.427954 ( 0.0000, 0.0000, 0.0000) 25 O 5.156982 4.663394 21.425343 ( 0.0000, 0.0000, 0.0000) 26 O 0.000237 3.099771 25.822257 ( 0.0000, 0.0000, 0.0000) 27 O 4.399138 4.660121 24.665763 ( 0.0000, 0.0000, 0.0000) 28 O 1.989513 4.658027 24.659784 ( 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 3.197187 6.216437 20.180189 ( 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 -0.001709 6.216735 23.383831 ( 0.0000, 0.0000, 0.0000) 38 O 3.197880 6.216308 22.638760 ( 0.0000, 0.0000, 0.0000) 39 O 1.238679 7.769094 21.427533 ( 0.0000, 0.0000, 0.0000) 40 O 5.156752 7.768042 21.424990 ( 0.0000, 0.0000, 0.0000) 41 O -0.001216 6.212664 25.929318 ( 0.0000, 0.0000, 0.0000) 42 O 4.398326 7.768176 24.672017 ( 0.0000, 0.0000, 0.0000) 43 O 1.990828 7.770094 24.666460 ( 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 -0.000208 -0.000644 21.432108 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198379 1.551921 21.447350 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194349 0.006792 24.894931 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002664 1.548790 24.792105 ( 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 -0.000206 3.107036 21.432483 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198321 4.628064 21.439045 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194325 3.095884 24.891486 ( 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 0.000147 6.216231 21.450125 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198259 7.803642 21.439457 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194154 6.214079 24.448650 ( 0.0000, 0.0000, 0.0000) 69 O 3.191089 3.111718 26.579687 ( 0.0000, 0.0000, 0.0000) 70 O 3.191540 -0.002486 26.583070 ( 0.0000, 0.0000, 0.0000) 71 O 1.988278 1.551251 24.610301 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002795 7.744204 24.855915 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002491 4.676633 24.856206 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:26:22 -1.72 +inf -537.444782 3 1 iter: 2 18:27:21 -2.33 -2.53 -541.952166 3 1 iter: 3 18:28:20 -2.77 -1.75 -537.541185 4 1 iter: 4 18:29:19 -3.19 -2.48 -537.370270 4 1 iter: 5 18:30:17 -3.70 -2.98 -537.358133 3 1 iter: 6 18:31:15 -4.17 -3.10 -537.356333 3 1 iter: 7 18:32:14 -4.26 -3.24 -537.353498 2 1 iter: 8 18:33:12 -4.24 -3.32 -537.352249 3 1 iter: 9 18:34:11 -4.60 -3.37 -537.356976 3 1 iter: 10 18:35:10 -4.82 -3.25 -537.351472 3 1 iter: 11 18:36:08 -4.91 -3.48 -537.355058 3 1 iter: 12 18:37:07 -4.94 -3.29 -537.354406 3 1 iter: 13 18:38:05 -5.14 -3.47 -537.352162 3 1 iter: 14 18:39:04 -5.47 -3.76 -537.352696 2 1 iter: 15 18:40:02 -5.71 -3.95 -537.353381 3 1 iter: 16 18:41:01 -6.02 -3.84 -537.351937 3 1 iter: 17 18:41:59 -6.04 -3.84 -537.352890 3 1 iter: 18 18:42:58 -6.21 -4.12 -537.352919 2 1 iter: 19 18:43:56 -6.44 -4.00 -537.352392 2 1 iter: 20 18:44:54 -6.56 -4.01 -537.352776 2 1 iter: 21 18:45:53 -6.56 -4.24 -537.352628 2 1 iter: 22 18:46:52 -6.59 -4.53 -537.352367 2 1 iter: 23 18:47:50 -6.91 -4.44 -537.352666 2 1 iter: 24 18:48:49 -7.36 -4.66 -537.352536 2 1 iter: 25 18:49:48 -7.49 -4.81 -537.352430 2 1 Converged after 25 iterations. Dipole moment: (-57.720154, -49.666229, -0.337568) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +440.150490 Potential: -603.061597 External: +0.000000 XC: -398.401784 Entropy (-ST): -1.668443 Local: +24.794683 -------------------------- Free energy: -538.186652 Extrapolated: -537.352430 Dipole-layer corrected work functions: 5.687932, 6.712085 eV Fermi level: -6.20001 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.29496 0.48068 0 335 -6.27064 0.44640 0 336 -6.24996 0.41490 0 337 -6.18482 0.30806 1 334 -6.27270 0.44942 1 335 -6.25248 0.41884 1 336 -6.19509 0.32514 1 337 -6.13803 0.23322 No gap Forces in eV/Ang: 0 O 0.00022 -0.00384 -0.36879 1 O 0.00019 0.01379 0.48542 2 O -0.45642 -0.00007 -0.66577 3 O 0.45636 -0.00007 -0.66578 4 O -0.00117 0.18864 -0.15376 5 O 0.00555 -0.06108 0.29684 6 O -0.02623 -0.00122 -0.00851 7 O 0.02684 -0.00098 -0.00684 8 O -0.01225 -0.05790 0.23899 9 O -0.00574 -0.04215 0.07631 10 O -0.01905 -0.00192 0.09024 11 O 0.01564 -0.00026 0.09071 12 O 0.00170 0.01411 0.25627 13 O 0.07160 0.00432 -0.01860 14 O 0.00024 0.00340 -0.36907 15 O 0.00008 -0.01294 0.48522 16 O -0.45970 -0.00042 -0.66551 17 O 0.45963 -0.00032 -0.66547 18 O -0.00185 -0.18086 -0.15758 19 O 0.00532 0.05518 0.29818 20 O -0.03538 0.01453 -0.03748 21 O 0.03517 0.01400 -0.03700 22 O -0.01407 0.05600 0.22618 23 O -0.00200 0.05531 0.08161 24 O -0.00095 -0.01033 -0.06117 25 O -0.00107 -0.00959 -0.06302 26 O -0.00016 -0.00340 0.24868 27 O -0.00973 0.07926 -0.04887 28 O 0.02080 0.09720 -0.02600 29 O 0.00038 -0.00083 -0.38573 30 O 0.00033 -0.00007 0.44148 31 O -0.45969 0.00041 -0.66555 32 O 0.45963 0.00030 -0.66552 33 O -0.00269 -0.00366 -0.13065 34 O 0.00421 -0.00437 0.49980 35 O -0.03463 -0.01698 -0.03912 36 O 0.03440 -0.01660 -0.03889 37 O 0.00021 0.00374 0.13443 38 O 0.00013 -0.00251 -0.66950 39 O 0.00010 0.00683 -0.06462 40 O -0.00110 0.00331 -0.06815 41 O -0.00064 0.00588 -0.21314 42 O -0.01405 -0.05632 -0.04287 43 O -0.00732 -0.06760 -0.05213 44 O 0.00009 0.00286 1.41652 45 O 0.00012 -0.00209 1.41604 46 O -0.00001 0.00036 1.41266 47 Ru 0.00024 -0.00537 1.64513 48 Ru -0.00006 0.00018 -2.37648 49 Ru -0.00042 -0.04997 0.25585 50 Ru -0.00371 0.00097 -0.38948 51 Ru -0.00335 0.03357 0.10826 52 Ru -0.00321 0.00038 0.03047 53 Ru 0.01243 -0.06854 0.04127 54 Ti 0.00287 -0.01410 -0.02949 55 Ru 0.00024 0.00521 1.64534 56 Ru -0.00011 0.00803 -2.35866 57 Ru 0.00003 0.04164 0.25995 58 Ru -0.00179 0.03745 -0.30381 59 Ru -0.00304 -0.03854 0.11372 60 Ru -0.00361 -0.07800 -0.23725 61 Ru 0.00971 0.07596 0.04361 62 Ru 0.00019 -0.00009 1.65191 63 Ru -0.00011 -0.00846 -2.35942 64 Ru -0.00111 -0.00021 0.46219 65 Ru -0.00175 -0.03748 -0.30469 66 Ru -0.00062 -0.00195 -0.07325 67 Ru -0.00248 0.08164 -0.23680 68 Ru 0.00487 0.00689 0.69052 69 O 0.01524 -0.09966 0.05255 70 O 0.02226 0.09423 0.03668 71 O -0.08532 -0.00204 0.03850 72 Ti 0.00685 -0.14567 -0.08944 73 Ti 0.00410 0.13223 -0.08120 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197598 -0.004908 20.167741 ( 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 -0.008393 0.011320 23.321064 ( 0.0000, 0.0000, 0.0000) 9 O 3.199606 0.000183 22.713613 ( 0.0000, 0.0000, 0.0000) 10 O 1.249147 1.553349 21.381398 ( 0.0000, 0.0000, 0.0000) 11 O 5.146086 1.553374 21.378038 ( 0.0000, 0.0000, 0.0000) 12 O -0.000317 -0.000201 25.830753 ( 0.0000, 0.0000, 0.0000) 13 O 4.404540 1.551671 24.618693 ( 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 3.197697 3.110280 20.168347 ( 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 -0.008097 3.093534 23.322831 ( 0.0000, 0.0000, 0.0000) 23 O 3.199767 3.104082 22.711638 ( 0.0000, 0.0000, 0.0000) 24 O 1.238193 4.660518 21.426472 ( 0.0000, 0.0000, 0.0000) 25 O 5.157104 4.662062 21.423679 ( 0.0000, 0.0000, 0.0000) 26 O 0.000246 3.101369 25.833348 ( 0.0000, 0.0000, 0.0000) 27 O 4.396093 4.664310 24.671677 ( 0.0000, 0.0000, 0.0000) 28 O 1.992907 4.662320 24.666109 ( 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 3.197092 6.216354 20.176307 ( 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 -0.001486 6.216913 23.383787 ( 0.0000, 0.0000, 0.0000) 38 O 3.197871 6.216378 22.604481 ( 0.0000, 0.0000, 0.0000) 39 O 1.238418 7.770233 21.425855 ( 0.0000, 0.0000, 0.0000) 40 O 5.156864 7.769037 21.423083 ( 0.0000, 0.0000, 0.0000) 41 O -0.001048 6.212590 25.919578 ( 0.0000, 0.0000, 0.0000) 42 O 4.395580 7.764865 24.678066 ( 0.0000, 0.0000, 0.0000) 43 O 1.993500 7.766523 24.672257 ( 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 -0.000334 -0.000191 21.437119 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198288 1.552001 21.448413 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194734 0.006530 24.900287 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002432 1.548135 24.809373 ( 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 -0.000295 3.106440 21.437722 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198180 4.621906 21.429383 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194638 3.096439 24.897125 ( 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 0.000084 6.216144 21.447327 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198131 7.809826 21.429655 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194298 6.214259 24.430634 ( 0.0000, 0.0000, 0.0000) 69 O 3.191126 3.108022 26.585686 ( 0.0000, 0.0000, 0.0000) 70 O 3.191670 0.000898 26.588428 ( 0.0000, 0.0000, 0.0000) 71 O 1.987642 1.551532 24.607162 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002566 7.743884 24.851648 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002398 4.676210 24.852313 ( 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 18:51:56 -1.97 +inf -539.198735 3 1 iter: 2 18:52:55 -1.06 -1.94 -680.268234 35 1 iter: 3 18:53:54 -1.57 -1.06 -548.791909 37 1 iter: 4 18:54:53 -1.63 -1.61 -537.849305 31 1 iter: 5 18:55:52 -2.42 -2.33 -537.680135 4 1 iter: 6 18:56:50 -2.82 -2.41 -537.494325 3 1 iter: 7 18:57:50 -2.62 -2.72 -537.649250 4 1 iter: 8 18:58:48 -3.26 -2.39 -537.394685 4 1 iter: 9 18:59:47 -3.58 -3.15 -537.381498 3 1 iter: 10 19:00:46 -3.82 -3.26 -537.381157 3 1 iter: 11 19:01:44 -3.99 -3.33 -537.378192 3 1 iter: 12 19:02:43 -4.28 -3.25 -537.380740 3 1 iter: 13 19:03:41 -4.63 -3.28 -537.378916 3 1 iter: 14 19:04:40 -4.89 -3.42 -537.379174 2 1 iter: 15 19:05:39 -4.81 -3.37 -537.380187 3 1 iter: 16 19:06:38 -5.36 -3.48 -537.377844 2 1 iter: 17 19:07:36 -5.27 -3.71 -537.378972 3 1 iter: 18 19:08:35 -5.58 -3.71 -537.378443 2 1 iter: 19 19:09:33 -5.91 -4.01 -537.378084 2 1 iter: 20 19:10:32 -6.13 -4.18 -537.378321 2 1 iter: 21 19:11:31 -6.18 -4.26 -537.378086 2 1 iter: 22 19:12:29 -6.59 -4.43 -537.378174 2 1 iter: 23 19:13:28 -6.86 -4.49 -537.378363 2 1 iter: 24 19:14:27 -6.83 -4.28 -537.378156 2 1 iter: 25 19:15:25 -7.06 -4.38 -537.378110 2 1 iter: 26 19:16:24 -7.30 -4.28 -537.378191 2 1 iter: 27 19:17:22 -7.45 -4.49 -537.378160 2 1 Converged after 27 iterations. Dipole moment: (-57.709758, -49.429958, -0.339020) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +438.931112 Potential: -602.120121 External: +0.000000 XC: -398.147535 Entropy (-ST): -1.667747 Local: +24.792256 -------------------------- Free energy: -538.212034 Extrapolated: -537.378160 Dipole-layer corrected work functions: 5.688378, 6.716936 eV Fermi level: -6.20266 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.29938 0.48304 0 335 -6.27231 0.44494 0 336 -6.25672 0.42131 0 337 -6.18570 0.30514 1 334 -6.27574 0.44999 1 335 -6.25389 0.41690 1 336 -6.19808 0.32571 1 337 -6.13905 0.23076 No gap Forces in eV/Ang: 0 O 0.00022 -0.00508 -0.36902 1 O 0.00019 0.00947 0.48594 2 O -0.45594 -0.00007 -0.66682 3 O 0.45589 -0.00008 -0.66683 4 O -0.00143 0.20342 -0.15301 5 O 0.00550 -0.05484 0.32313 6 O -0.01844 -0.00109 -0.02048 7 O 0.01902 -0.00098 -0.01909 8 O 0.00846 -0.07292 0.22542 9 O -0.00787 -0.03294 0.04585 10 O -0.01679 -0.00313 0.12114 11 O 0.01231 -0.00190 0.12303 12 O 0.00044 0.00573 0.18814 13 O 0.05079 0.00521 0.04498 14 O 0.00023 0.00447 -0.36936 15 O 0.00015 -0.00859 0.48564 16 O -0.45958 -0.00086 -0.66647 17 O 0.45952 -0.00076 -0.66641 18 O -0.00178 -0.19518 -0.16023 19 O 0.00535 0.04880 0.32474 20 O -0.03428 0.01374 -0.03700 21 O 0.03401 0.01325 -0.03676 22 O -0.00300 0.06725 0.22056 23 O -0.00468 0.04966 0.05405 24 O -0.00335 -0.01817 -0.07823 25 O 0.00325 -0.01830 -0.08265 26 O -0.00134 -0.01500 0.18436 27 O 0.00211 0.03276 -0.06094 28 O -0.02076 0.04927 -0.07580 29 O 0.00042 -0.00084 -0.38339 30 O 0.00034 -0.00014 0.42769 31 O -0.45957 0.00085 -0.66652 32 O 0.45951 0.00074 -0.66647 33 O -0.00499 -0.00491 -0.20835 34 O 0.00426 -0.00524 0.48031 35 O -0.03370 -0.01623 -0.03842 36 O 0.03342 -0.01577 -0.03826 37 O -0.00148 0.00336 0.10372 38 O -0.00059 -0.00490 -0.11023 39 O -0.00251 0.01590 -0.08081 40 O 0.00327 0.01234 -0.08658 41 O -0.00031 0.01928 -0.12095 42 O -0.00213 -0.02223 -0.08621 43 O -0.01165 -0.02871 -0.08114 44 O 0.00011 0.00310 1.41781 45 O 0.00012 -0.00235 1.41736 46 O -0.00003 0.00033 1.41562 47 Ru 0.00023 -0.00549 1.64299 48 Ru -0.00011 0.00012 -2.38694 49 Ru -0.00040 -0.02616 0.20724 50 Ru -0.00369 0.00136 -0.36661 51 Ru -0.00323 0.02967 0.10428 52 Ru -0.00352 0.00221 0.03336 53 Ru 0.00470 -0.06444 -0.03513 54 Ti 0.01219 0.00695 -0.06116 55 Ru 0.00023 0.00530 1.64322 56 Ru -0.00013 0.00871 -2.36321 57 Ru -0.00025 0.01856 0.21132 58 Ru -0.00171 0.02547 -0.29842 59 Ru -0.00378 -0.03443 0.10527 60 Ru -0.00308 -0.01303 -0.18053 61 Ru 0.00736 0.07523 -0.02579 62 Ru 0.00020 -0.00009 1.65042 63 Ru -0.00012 -0.00908 -2.36393 64 Ru -0.00117 -0.00026 0.42702 65 Ru -0.00169 -0.02579 -0.29957 66 Ru -0.00048 -0.00176 -0.03666 67 Ru -0.00243 0.01693 -0.18063 68 Ru 0.00645 0.01404 0.49567 69 O 0.02822 -0.09880 0.01530 70 O 0.02245 0.09575 0.03177 71 O -0.06964 -0.00411 0.08907 72 Ti 0.00616 -0.08412 -0.06650 73 Ti 0.00366 0.07297 -0.05571 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197553 0.001910 20.162312 ( 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 -0.008385 0.004885 23.329308 ( 0.0000, 0.0000, 0.0000) 9 O 3.199326 -0.001569 22.715509 ( 0.0000, 0.0000, 0.0000) 10 O 1.248342 1.553264 21.385390 ( 0.0000, 0.0000, 0.0000) 11 O 5.146727 1.553346 21.382059 ( 0.0000, 0.0000, 0.0000) 12 O -0.000261 -0.001241 25.840002 ( 0.0000, 0.0000, 0.0000) 13 O 4.405477 1.551829 24.616767 ( 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 3.197569 3.103739 20.162731 ( 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 -0.008343 3.099886 23.330898 ( 0.0000, 0.0000, 0.0000) 23 O 3.199581 3.106454 22.713856 ( 0.0000, 0.0000, 0.0000) 24 O 1.237917 4.659335 21.424078 ( 0.0000, 0.0000, 0.0000) 25 O 5.157312 4.660908 21.421093 ( 0.0000, 0.0000, 0.0000) 26 O 0.000219 3.102303 25.842371 ( 0.0000, 0.0000, 0.0000) 27 O 4.394376 4.667042 24.673866 ( 0.0000, 0.0000, 0.0000) 28 O 1.994343 4.665437 24.668091 ( 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 3.196937 6.216213 20.169829 ( 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 -0.001400 6.217078 23.385533 ( 0.0000, 0.0000, 0.0000) 38 O 3.197851 6.216325 22.586032 ( 0.0000, 0.0000, 0.0000) 39 O 1.238155 7.771238 21.423307 ( 0.0000, 0.0000, 0.0000) 40 O 5.157066 7.769896 21.420292 ( 0.0000, 0.0000, 0.0000) 41 O -0.000963 6.212962 25.912627 ( 0.0000, 0.0000, 0.0000) 42 O 4.393971 7.762799 24.679693 ( 0.0000, 0.0000, 0.0000) 43 O 1.994846 7.764187 24.673914 ( 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 -0.000464 0.000530 21.441941 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198171 1.552095 21.449745 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194995 0.005007 24.902229 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002030 1.547989 24.818127 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000418 3.105552 21.442672 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198046 4.618430 21.421186 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194933 3.098342 24.899413 ( 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 0.000040 6.216064 21.445306 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198014 7.813383 21.421373 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194506 6.214639 24.428852 ( 0.0000, 0.0000, 0.0000) 69 O 3.191734 3.104157 26.588957 ( 0.0000, 0.0000, 0.0000) 70 O 3.192177 0.004555 26.591787 ( 0.0000, 0.0000, 0.0000) 71 O 1.986439 1.551595 24.607395 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002325 7.743025 24.848271 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002284 4.676460 24.849364 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:19:31 -2.38 +inf -538.129141 3 1 iter: 2 19:20:30 -1.60 -2.15 -591.706278 4 1 iter: 3 19:21:29 -1.91 -1.29 -539.080082 36 1 iter: 4 19:22:28 -2.38 -2.04 -537.471973 4 1 iter: 5 19:23:27 -3.02 -2.84 -537.442959 4 1 iter: 6 19:24:25 -3.40 -2.78 -537.408473 3 1 iter: 7 19:25:24 -3.65 -3.16 -537.403602 3 1 iter: 8 19:26:23 -4.38 -3.11 -537.408399 3 1 iter: 9 19:27:23 -4.48 -2.99 -537.397780 3 1 iter: 10 19:28:22 -4.55 -3.49 -537.395701 2 1 iter: 11 19:29:20 -4.91 -3.38 -537.394839 3 1 iter: 12 19:30:19 -5.17 -3.55 -537.395821 3 1 iter: 13 19:31:18 -5.20 -3.64 -537.394959 3 1 iter: 14 19:32:16 -5.47 -3.92 -537.395129 2 1 iter: 15 19:33:15 -5.81 -3.94 -537.395192 2 1 iter: 16 19:34:13 -5.90 -3.96 -537.394833 3 1 iter: 17 19:35:12 -6.03 -3.69 -537.395111 2 1 iter: 18 19:36:11 -6.76 -4.17 -537.394840 2 1 iter: 19 19:37:09 -6.73 -4.30 -537.395066 2 1 iter: 20 19:38:07 -6.84 -4.45 -537.394823 2 1 iter: 21 19:39:06 -7.31 -4.56 -537.394920 2 1 iter: 22 19:40:04 -7.63 -4.71 -537.394921 2 1 Converged after 22 iterations. Dipole moment: (-57.721961, -49.482753, -0.344419) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +437.111961 Potential: -600.653274 External: +0.000000 XC: -397.820383 Entropy (-ST): -1.666953 Local: +24.800251 -------------------------- Free energy: -538.228398 Extrapolated: -537.394921 Dipole-layer corrected work functions: 5.688437, 6.733375 eV Fermi level: -6.21091 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.31018 0.48642 0 335 -6.27942 0.44325 0 336 -6.26796 0.42592 0 337 -6.19416 0.30548 1 334 -6.28421 0.45032 1 335 -6.26133 0.41564 1 336 -6.20637 0.32578 1 337 -6.14644 0.22946 No gap Forces in eV/Ang: 0 O 0.00023 -0.00602 -0.36793 1 O 0.00019 0.00738 0.48115 2 O -0.45607 -0.00007 -0.66692 3 O 0.45602 -0.00007 -0.66691 4 O -0.00108 0.14548 -0.06720 5 O 0.00518 -0.04543 0.35177 6 O -0.00946 -0.00103 -0.03615 7 O 0.00999 -0.00099 -0.03502 8 O 0.02595 -0.02983 0.13027 9 O -0.00665 -0.01962 -0.00126 10 O -0.01382 -0.00334 0.13290 11 O 0.00762 -0.00368 0.13300 12 O -0.00035 -0.01434 0.12827 13 O 0.02063 0.00403 0.07569 14 O 0.00021 0.00530 -0.36834 15 O 0.00019 -0.00656 0.48062 16 O -0.45984 -0.00094 -0.66645 17 O 0.45980 -0.00085 -0.66637 18 O -0.00099 -0.13543 -0.06705 19 O 0.00523 0.03906 0.35402 20 O -0.03275 0.01106 -0.03798 21 O 0.03241 0.01051 -0.03801 22 O 0.01655 0.03782 0.12742 23 O -0.00813 0.03164 0.00687 24 O -0.00105 -0.01994 -0.07886 25 O 0.00167 -0.01938 -0.08430 26 O -0.00323 0.01131 0.13516 27 O 0.01614 -0.00678 -0.06447 28 O -0.02537 -0.00056 -0.07339 29 O 0.00043 -0.00092 -0.37947 30 O 0.00041 -0.00022 0.41619 31 O -0.45982 0.00091 -0.66650 32 O 0.45978 0.00082 -0.66643 33 O -0.00320 -0.00139 -0.20677 34 O 0.00439 -0.00588 0.45909 35 O -0.03244 -0.01350 -0.03888 36 O 0.03208 -0.01293 -0.03891 37 O -0.00183 0.00014 0.01065 38 O -0.00110 -0.00161 0.27705 39 O -0.00027 0.01869 -0.08233 40 O 0.00174 0.01758 -0.08615 41 O -0.00125 0.01110 -0.02221 42 O 0.01238 0.00772 -0.09478 43 O -0.00618 0.00600 -0.08019 44 O 0.00012 0.00371 1.41707 45 O 0.00012 -0.00299 1.41668 46 O -0.00006 0.00030 1.41451 47 Ru 0.00022 -0.00590 1.64352 48 Ru -0.00014 0.00009 -2.39592 49 Ru -0.00039 -0.00365 0.15746 50 Ru -0.00349 0.00160 -0.34255 51 Ru -0.00225 0.01262 0.10131 52 Ru -0.00362 0.00552 0.02841 53 Ru -0.00183 -0.01577 0.00578 54 Ti 0.00498 0.00071 0.00278 55 Ru 0.00022 0.00572 1.64377 56 Ru -0.00016 0.01098 -2.36990 57 Ru -0.00039 -0.00306 0.16071 58 Ru -0.00160 0.01588 -0.29121 59 Ru -0.00303 -0.01763 0.09558 60 Ru -0.00217 0.01934 -0.11788 61 Ru -0.00117 0.02739 -0.00674 62 Ru 0.00020 -0.00011 1.65077 63 Ru -0.00016 -0.01129 -2.37058 64 Ru -0.00140 -0.00037 0.37290 65 Ru -0.00158 -0.01624 -0.29262 66 Ru 0.00006 -0.00220 0.00339 67 Ru -0.00193 -0.01946 -0.11794 68 Ru 0.00232 0.01306 0.14872 69 O 0.02327 -0.08839 -0.03663 70 O 0.01568 0.08993 -0.02974 71 O -0.03384 -0.00299 0.10513 72 Ti 0.00305 0.02018 -0.01514 73 Ti 0.00193 -0.01939 -0.00381 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197509 0.008273 20.158249 ( 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 -0.007847 0.001771 23.335765 ( 0.0000, 0.0000, 0.0000) 9 O 3.199059 -0.002783 22.716400 ( 0.0000, 0.0000, 0.0000) 10 O 1.247692 1.553150 21.390116 ( 0.0000, 0.0000, 0.0000) 11 O 5.147165 1.553249 21.386800 ( 0.0000, 0.0000, 0.0000) 12 O -0.000250 -0.002100 25.846845 ( 0.0000, 0.0000, 0.0000) 13 O 4.406265 1.551993 24.617877 ( 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 3.197499 3.097731 20.158588 ( 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 -0.008124 3.103136 23.337166 ( 0.0000, 0.0000, 0.0000) 23 O 3.199330 3.108198 22.715059 ( 0.0000, 0.0000, 0.0000) 24 O 1.237754 4.658439 21.421204 ( 0.0000, 0.0000, 0.0000) 25 O 5.157459 4.660035 21.418028 ( 0.0000, 0.0000, 0.0000) 26 O 0.000135 3.103106 25.849216 ( 0.0000, 0.0000, 0.0000) 27 O 4.394056 4.668114 24.672903 ( 0.0000, 0.0000, 0.0000) 28 O 1.994386 4.666871 24.666931 ( 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 3.196800 6.216119 20.162356 ( 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 -0.001412 6.217154 23.386963 ( 0.0000, 0.0000, 0.0000) 38 O 3.197820 6.216266 22.583547 ( 0.0000, 0.0000, 0.0000) 39 O 1.238020 7.772037 21.420291 ( 0.0000, 0.0000, 0.0000) 40 O 5.157210 7.770607 21.417096 ( 0.0000, 0.0000, 0.0000) 41 O -0.000967 6.213363 25.909234 ( 0.0000, 0.0000, 0.0000) 42 O 4.393609 7.762089 24.677843 ( 0.0000, 0.0000, 0.0000) 43 O 1.995182 7.763278 24.672386 ( 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 -0.000572 0.001153 21.446362 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198037 1.552254 21.451042 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195083 0.003684 24.903058 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001770 1.547900 24.821052 ( 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 -0.000541 3.104737 21.447030 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197937 4.617354 21.415030 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195039 3.100087 24.900068 ( 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 0.000025 6.215979 21.444432 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197921 7.814493 21.415189 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194645 6.215079 24.435150 ( 0.0000, 0.0000, 0.0000) 69 O 3.192528 3.100479 26.589259 ( 0.0000, 0.0000, 0.0000) 70 O 3.192800 0.008189 26.592222 ( 0.0000, 0.0000, 0.0000) 71 O 1.985185 1.551534 24.610154 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002144 7.743006 24.846540 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002184 4.676248 24.848073 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:42:13 -2.70 +inf -537.567381 3 1 iter: 2 19:43:12 -2.32 -2.49 -548.945336 3 1 iter: 3 19:44:10 -2.54 -1.58 -537.488976 4 1 iter: 4 19:45:09 -3.27 -2.64 -537.418998 3 1 iter: 5 19:46:08 -3.67 -3.02 -537.408647 3 1 iter: 6 19:47:06 -4.15 -3.24 -537.407931 3 1 iter: 7 19:48:05 -4.71 -3.53 -537.406681 3 1 iter: 8 19:49:04 -4.69 -3.44 -537.406278 3 1 iter: 9 19:50:02 -5.17 -3.79 -537.405835 2 1 iter: 10 19:51:01 -5.30 -3.70 -537.406889 3 1 iter: 11 19:51:59 -5.52 -3.71 -537.406181 2 1 iter: 12 19:52:58 -5.77 -4.01 -537.406381 3 1 iter: 13 19:53:57 -6.12 -4.06 -537.405861 3 1 iter: 14 19:54:55 -6.37 -4.20 -537.406414 2 1 iter: 15 19:55:53 -6.61 -4.02 -537.405962 2 1 iter: 16 19:56:52 -6.89 -4.35 -537.406108 2 1 iter: 17 19:57:51 -7.14 -4.26 -537.406115 2 1 iter: 18 19:58:49 -6.94 -4.31 -537.406075 2 1 iter: 19 19:59:48 -7.11 -4.43 -537.405925 2 1 iter: 20 20:00:47 -7.29 -4.55 -537.406121 2 1 iter: 21 20:01:45 -7.32 -4.53 -537.405990 2 1 iter: 22 20:02:44 -7.58 -4.61 -537.406005 2 1 Converged after 22 iterations. Dipole moment: (-57.769955, -49.813082, -0.347627) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.899792 Potential: -599.676858 External: +0.000000 XC: -397.602504 Entropy (-ST): -1.666174 Local: +24.806652 -------------------------- Free energy: -538.239092 Extrapolated: -537.406005 Dipole-layer corrected work functions: 5.688219, 6.742888 eV Fermi level: -6.21555 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.31685 0.48906 0 335 -6.28301 0.44168 0 336 -6.27354 0.42736 0 337 -6.20013 0.30768 1 334 -6.28883 0.45027 1 335 -6.26557 0.41500 1 336 -6.21101 0.32575 1 337 -6.15081 0.22905 No gap Forces in eV/Ang: 0 O 0.00023 -0.00586 -0.36950 1 O 0.00019 0.00789 0.47416 2 O -0.45580 -0.00006 -0.66635 3 O 0.45575 -0.00007 -0.66632 4 O -0.00055 0.05919 0.02581 5 O 0.00462 -0.03480 0.37603 6 O -0.00202 -0.00089 -0.05067 7 O 0.00247 -0.00086 -0.04978 8 O 0.02694 -0.02086 0.05456 9 O -0.00505 -0.00731 -0.04431 10 O -0.01447 -0.00376 0.12277 11 O 0.00628 -0.00397 0.12611 12 O -0.00082 -0.01032 0.06521 13 O -0.00228 0.00217 0.06596 14 O 0.00019 0.00495 -0.36989 15 O 0.00020 -0.00712 0.47346 16 O -0.45935 -0.00118 -0.66604 17 O 0.45934 -0.00110 -0.66594 18 O -0.00031 -0.06284 0.02639 19 O 0.00486 0.02801 0.37809 20 O -0.03063 0.00663 -0.03998 21 O 0.03023 0.00602 -0.04027 22 O 0.02648 0.02616 0.05937 23 O -0.00841 0.01281 -0.03649 24 O 0.00357 -0.01688 -0.06593 25 O -0.00077 -0.01620 -0.06521 26 O -0.00334 0.02112 0.05521 27 O 0.01774 -0.02475 -0.04023 28 O -0.01725 -0.02703 -0.04622 29 O 0.00038 -0.00092 -0.37814 30 O 0.00049 -0.00021 0.40783 31 O -0.45934 0.00111 -0.66609 32 O 0.45932 0.00104 -0.66599 33 O 0.00230 0.00314 -0.07722 34 O 0.00461 -0.00636 0.44662 35 O -0.03059 -0.00902 -0.04042 36 O 0.03016 -0.00838 -0.04071 37 O -0.00114 -0.00071 -0.06891 38 O -0.00055 0.00045 0.36680 39 O 0.00343 0.01886 -0.07040 40 O 0.00166 0.01953 -0.06380 41 O -0.00178 0.00214 0.02472 42 O 0.01741 0.02914 -0.06032 43 O -0.00716 0.02932 -0.05080 44 O 0.00013 0.00553 1.41925 45 O 0.00012 -0.00485 1.41893 46 O -0.00008 0.00025 1.41515 47 Ru 0.00019 -0.00549 1.64365 48 Ru -0.00015 0.00001 -2.39936 49 Ru -0.00037 0.01342 0.12672 50 Ru -0.00309 0.00145 -0.32188 51 Ru -0.00079 -0.00664 0.07551 52 Ru -0.00374 0.00554 0.02709 53 Ru -0.00300 0.01749 -0.01515 54 Ti -0.00059 -0.00196 0.10369 55 Ru 0.00020 0.00529 1.64387 56 Ru -0.00019 0.01296 -2.37265 57 Ru -0.00042 -0.01912 0.12934 58 Ru -0.00145 0.00883 -0.28319 59 Ru -0.00169 0.00290 0.06963 60 Ru -0.00139 0.04239 -0.03788 61 Ru -0.00622 -0.00614 -0.02667 62 Ru 0.00019 -0.00010 1.64975 63 Ru -0.00020 -0.01317 -2.37333 64 Ru -0.00160 -0.00058 0.31404 65 Ru -0.00138 -0.00882 -0.28456 66 Ru 0.00052 -0.00193 0.02123 67 Ru -0.00133 -0.04123 -0.03969 68 Ru -0.00066 0.00341 -0.06959 69 O 0.01863 -0.07113 -0.02613 70 O 0.01265 0.07451 -0.01772 71 O -0.00128 -0.00142 0.08353 72 Ti 0.00024 0.08198 0.03210 73 Ti -0.00009 -0.07598 0.04328 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru Ti O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197474 0.012858 20.156645 ( 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 -0.007019 0.000648 23.340210 ( 0.0000, 0.0000, 0.0000) 9 O 3.198821 -0.003461 22.715960 ( 0.0000, 0.0000, 0.0000) 10 O 1.247087 1.553007 21.395131 ( 0.0000, 0.0000, 0.0000) 11 O 5.147489 1.553112 21.391908 ( 0.0000, 0.0000, 0.0000) 12 O -0.000273 -0.002481 25.851301 ( 0.0000, 0.0000, 0.0000) 13 O 4.406800 1.552126 24.620516 ( 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 3.197474 3.093225 20.156934 ( 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 -0.007472 3.104391 23.341593 ( 0.0000, 0.0000, 0.0000) 23 O 3.199043 3.109245 22.714927 ( 0.0000, 0.0000, 0.0000) 24 O 1.237779 4.657786 21.418272 ( 0.0000, 0.0000, 0.0000) 25 O 5.157498 4.659401 21.415045 ( 0.0000, 0.0000, 0.0000) 26 O 0.000022 3.103721 25.853383 ( 0.0000, 0.0000, 0.0000) 27 O 4.394616 4.667952 24.670508 ( 0.0000, 0.0000, 0.0000) 28 O 1.993682 4.666909 24.664326 ( 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 3.196788 6.216136 20.157058 ( 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 -0.001468 6.217174 23.386902 ( 0.0000, 0.0000, 0.0000) 38 O 3.197798 6.216225 22.591180 ( 0.0000, 0.0000, 0.0000) 39 O 1.238062 7.772708 21.417202 ( 0.0000, 0.0000, 0.0000) 40 O 5.157304 7.771250 21.414090 ( 0.0000, 0.0000, 0.0000) 41 O -0.001029 6.213648 25.908417 ( 0.0000, 0.0000, 0.0000) 42 O 4.394101 7.762539 24.674577 ( 0.0000, 0.0000, 0.0000) 43 O 1.994798 7.763600 24.669474 ( 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 -0.000640 0.001411 21.450000 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197887 1.552439 21.452295 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195070 0.003050 24.902432 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001671 1.547844 24.822176 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000640 3.104301 21.450516 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197855 4.618198 21.411403 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194965 3.101169 24.899113 ( 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 0.000035 6.215900 21.444431 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197853 7.813712 21.411527 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194701 6.215362 24.443354 ( 0.0000, 0.0000, 0.0000) 69 O 3.193386 3.097157 26.588340 ( 0.0000, 0.0000, 0.0000) 70 O 3.193471 0.011579 26.591598 ( 0.0000, 0.0000, 0.0000) 71 O 1.984245 1.551425 24.613942 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.002047 7.744102 24.846536 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002129 4.675207 24.848522 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:04:53 -2.83 +inf -537.609162 3 1 iter: 2 20:05:52 -2.24 -2.45 -551.722436 3 1 iter: 3 20:06:51 -2.46 -1.54 -537.522004 4 1 iter: 4 20:07:50 -3.20 -2.58 -537.428806 3 1 iter: 5 20:08:48 -3.63 -3.01 -537.416895 3 1 iter: 6 20:09:47 -4.11 -3.21 -537.414917 3 1 iter: 7 20:10:45 -4.57 -3.53 -537.413810 2 1 iter: 8 20:11:44 -4.88 -3.65 -537.413464 3 1 iter: 9 20:12:42 -5.15 -3.73 -537.413610 2 1 iter: 10 20:13:41 -5.63 -3.86 -537.412814 2 1 iter: 11 20:14:40 -5.70 -3.75 -537.413706 3 1 iter: 12 20:15:39 -5.98 -3.87 -537.413594 3 1 iter: 13 20:16:37 -6.11 -4.04 -537.413094 3 1 iter: 14 20:17:36 -6.57 -4.28 -537.413157 2 1 iter: 15 20:18:34 -6.79 -4.35 -537.413127 2 1 iter: 16 20:19:33 -6.91 -4.39 -537.412819 2 1 iter: 17 20:20:32 -7.17 -4.27 -537.413089 2 1 iter: 18 20:21:30 -7.34 -4.51 -537.413053 2 1 iter: 19 20:22:29 -7.39 -4.66 -537.413017 2 1 iter: 20 20:23:28 -7.10 -4.66 -537.413038 2 1 iter: 21 20:24:27 -7.46 -4.70 -537.413051 2 1 Converged after 21 iterations. Dipole moment: (-57.843615, -50.237091, -0.348893) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +435.240708 Potential: -599.147596 External: +0.000000 XC: -397.484598 Entropy (-ST): -1.665974 Local: +24.811421 -------------------------- Free energy: -538.246038 Extrapolated: -537.413051 Dipole-layer corrected work functions: 5.688152, 6.746663 eV Fermi level: -6.21741 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.32007 0.49084 0 335 -6.28413 0.44058 0 336 -6.27517 0.42701 0 337 -6.20389 0.31084 1 334 -6.29055 0.45007 1 335 -6.26733 0.41486 1 336 -6.21263 0.32537 1 337 -6.15274 0.22916 No gap Forces in eV/Ang: 0 O 0.00020 -0.00560 -0.36993 1 O 0.00018 0.00895 0.46758 2 O -0.45580 -0.00004 -0.66646 3 O 0.45573 -0.00005 -0.66641 4 O -0.00069 0.01156 0.05298 5 O 0.00399 -0.02546 0.38973 6 O 0.00105 -0.00087 -0.05925 7 O -0.00071 -0.00082 -0.05852 8 O 0.02790 -0.03072 0.04391 9 O -0.00464 0.00107 -0.05602 10 O -0.02674 -0.00621 0.12737 11 O 0.01471 -0.00593 0.11560 12 O -0.00164 0.00171 0.02965 13 O -0.00449 0.00117 0.03828 14 O 0.00016 0.00451 -0.37033 15 O 0.00018 -0.00833 0.46688 16 O -0.45898 -0.00091 -0.66629 17 O 0.45899 -0.00086 -0.66618 18 O -0.00071 -0.02109 0.05228 19 O 0.00430 0.01829 0.39173 20 O -0.02895 0.00316 -0.04104 21 O 0.02852 0.00258 -0.04144 22 O 0.03185 0.03447 0.04892 23 O -0.00790 0.00177 -0.04669 24 O 0.00443 -0.01118 -0.04713 25 O 0.00274 -0.01261 -0.03992 26 O -0.00290 0.01691 0.02034 27 O 0.00990 -0.02526 -0.01891 28 O -0.00521 -0.03310 -0.02031 29 O 0.00030 -0.00090 -0.37738 30 O 0.00049 -0.00015 0.40184 31 O -0.45898 0.00082 -0.66633 32 O 0.45898 0.00078 -0.66622 33 O 0.00526 0.00142 0.03051 34 O 0.00474 -0.00660 0.44313 35 O -0.02902 -0.00550 -0.04133 36 O 0.02856 -0.00491 -0.04177 37 O -0.00045 0.00096 -0.09379 38 O -0.00082 -0.00069 0.18105 39 O 0.00187 0.01585 -0.04721 40 O 0.00704 0.01758 -0.03595 41 O -0.00143 0.00121 0.02265 42 O 0.01257 0.03309 -0.02703 43 O -0.00700 0.03452 -0.02693 44 O 0.00012 0.00665 1.42129 45 O 0.00010 -0.00598 1.42099 46 O -0.00007 0.00023 1.41500 47 Ru 0.00017 -0.00554 1.64344 48 Ru -0.00013 -0.00000 -2.39848 49 Ru -0.00037 0.02503 0.12344 50 Ru -0.00253 0.00107 -0.30670 51 Ru 0.00130 -0.01907 0.03355 52 Ru -0.00404 0.00236 0.01163 53 Ru -0.00151 0.02965 -0.01386 54 Ti -0.00291 -0.00279 0.16425 55 Ru 0.00017 0.00531 1.64364 56 Ru -0.00021 0.01502 -2.37323 57 Ru -0.00039 -0.03021 0.12545 58 Ru -0.00126 0.00368 -0.27563 59 Ru 0.00030 0.01787 0.03314 60 Ru -0.00069 0.04422 0.03426 61 Ru -0.00530 -0.02179 -0.02316 62 Ru 0.00017 -0.00008 1.64856 63 Ru -0.00022 -0.01518 -2.37383 64 Ru -0.00163 -0.00075 0.27947 65 Ru -0.00114 -0.00315 -0.27671 66 Ru 0.00124 -0.00090 0.01319 67 Ru -0.00028 -0.04209 0.03249 68 Ru -0.00125 -0.00188 -0.16265 69 O 0.01324 -0.06279 -0.02643 70 O 0.00987 0.06869 -0.02018 71 O 0.00978 0.00177 0.04975 72 Ti -0.00114 0.09378 0.05084 73 Ti -0.00109 -0.08527 0.05803 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru Ti O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197413 0.019250 20.154840 ( 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 -0.005649 -0.003503 23.348041 ( 0.0000, 0.0000, 0.0000) 9 O 3.198418 -0.004643 22.714972 ( 0.0000, 0.0000, 0.0000) 10 O 1.245622 1.552712 21.403734 ( 0.0000, 0.0000, 0.0000) 11 O 5.148371 1.552848 21.400285 ( 0.0000, 0.0000, 0.0000) 12 O -0.000305 -0.002967 25.859470 ( 0.0000, 0.0000, 0.0000) 13 O 4.407685 1.552304 24.622526 ( 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 3.197383 3.086780 20.155036 ( 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 -0.006220 3.108770 23.349465 ( 0.0000, 0.0000, 0.0000) 23 O 3.198537 3.111014 22.714533 ( 0.0000, 0.0000, 0.0000) 24 O 1.237845 4.656536 21.413955 ( 0.0000, 0.0000, 0.0000) 25 O 5.157627 4.658149 21.410778 ( 0.0000, 0.0000, 0.0000) 26 O -0.000151 3.104838 25.861066 ( 0.0000, 0.0000, 0.0000) 27 O 4.394604 4.668329 24.669215 ( 0.0000, 0.0000, 0.0000) 28 O 1.993632 4.667317 24.662775 ( 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 3.196850 6.216136 20.151223 ( 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 -0.001471 6.217267 23.384940 ( 0.0000, 0.0000, 0.0000) 38 O 3.197751 6.216171 22.593552 ( 0.0000, 0.0000, 0.0000) 39 O 1.238083 7.774006 21.412695 ( 0.0000, 0.0000, 0.0000) 40 O 5.157575 7.772517 21.409822 ( 0.0000, 0.0000, 0.0000) 41 O -0.001063 6.213999 25.905458 ( 0.0000, 0.0000, 0.0000) 42 O 4.394168 7.762805 24.672198 ( 0.0000, 0.0000, 0.0000) 43 O 1.994956 7.763714 24.667419 ( 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 -0.000711 0.001422 21.455556 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197624 1.552688 21.453980 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195115 0.003047 24.902820 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001546 1.547611 24.830963 ( 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 -0.000755 3.104054 21.455980 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197722 4.618472 21.405920 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194878 3.101861 24.899078 ( 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 0.000056 6.215781 21.443896 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197747 7.813555 21.405939 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194771 6.215684 24.443557 ( 0.0000, 0.0000, 0.0000) 69 O 3.194541 3.091481 26.588450 ( 0.0000, 0.0000, 0.0000) 70 O 3.194356 0.017372 26.592055 ( 0.0000, 0.0000, 0.0000) 71 O 1.983139 1.551441 24.617971 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001911 7.746809 24.846365 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002066 4.672548 24.849048 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:26:35 -2.60 +inf -537.773424 3 1 iter: 2 20:27:34 -1.94 -2.32 -563.927710 4 1 iter: 3 20:28:33 -2.19 -1.41 -537.782973 4 1 iter: 4 20:29:32 -2.86 -2.34 -537.449912 3 1 iter: 5 20:30:31 -3.36 -2.93 -537.431209 3 1 iter: 6 20:31:29 -3.83 -3.03 -537.423412 3 1 iter: 7 20:32:28 -4.16 -3.33 -537.420749 3 1 iter: 8 20:33:27 -4.84 -3.58 -537.424040 3 1 iter: 9 20:34:25 -4.84 -3.17 -537.421209 3 1 iter: 10 20:35:24 -5.17 -3.60 -537.419201 3 1 iter: 11 20:36:22 -5.45 -3.77 -537.419050 3 1 iter: 12 20:37:21 -5.70 -3.87 -537.419874 3 1 iter: 13 20:38:20 -5.76 -3.86 -537.419447 3 1 iter: 14 20:39:19 -5.95 -4.05 -537.419148 2 1 iter: 15 20:40:17 -6.25 -4.26 -537.419477 2 1 iter: 16 20:41:16 -6.73 -4.11 -537.419074 2 1 iter: 17 20:42:14 -6.84 -4.32 -537.419368 2 1 iter: 18 20:43:13 -6.85 -4.26 -537.419226 2 1 iter: 19 20:44:12 -7.19 -4.49 -537.419195 2 1 iter: 20 20:45:11 -7.30 -4.64 -537.419288 2 1 iter: 21 20:46:10 -7.49 -4.77 -537.419119 2 1 Converged after 21 iterations. Dipole moment: (-57.985566, -50.686007, -0.349554) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.495108 Potential: -598.551001 External: +0.000000 XC: -397.346390 Entropy (-ST): -1.666001 Local: +24.816165 -------------------------- Free energy: -538.252119 Extrapolated: -537.419119 Dipole-layer corrected work functions: 5.687803, 6.748320 eV Fermi level: -6.21806 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.32279 0.49350 0 335 -6.28344 0.43857 0 336 -6.27598 0.42725 0 337 -6.20583 0.31296 1 334 -6.29123 0.45012 1 335 -6.26717 0.41358 1 336 -6.21327 0.32535 1 337 -6.15283 0.22832 No gap Forces in eV/Ang: 0 O 0.00017 -0.00417 -0.37100 1 O 0.00016 0.01012 0.46153 2 O -0.45567 -0.00001 -0.66607 3 O 0.45561 -0.00003 -0.66599 4 O -0.00106 -0.02923 0.07520 5 O 0.00306 -0.00884 0.42060 6 O 0.00695 -0.00088 -0.07153 7 O -0.00680 -0.00086 -0.07113 8 O 0.03557 -0.01706 0.04645 9 O -0.00241 0.01280 -0.06293 10 O -0.03744 -0.00559 0.13218 11 O 0.03087 -0.00815 0.12547 12 O -0.00385 0.00092 -0.03369 13 O -0.00360 -0.00084 0.01752 14 O 0.00014 0.00279 -0.37137 15 O 0.00018 -0.00974 0.46087 16 O -0.45847 -0.00057 -0.66616 17 O 0.45850 -0.00054 -0.66604 18 O -0.00094 0.02278 0.07082 19 O 0.00344 0.00102 0.42336 20 O -0.02819 -0.00166 -0.04082 21 O 0.02772 -0.00208 -0.04140 22 O 0.04095 0.02497 0.04268 23 O -0.00502 -0.01757 -0.05418 24 O -0.00592 0.00320 -0.01187 25 O 0.01121 -0.00264 0.00238 26 O -0.00315 0.00895 -0.02498 27 O 0.00222 -0.02696 -0.00399 28 O 0.00844 -0.03752 0.00378 29 O 0.00017 -0.00085 -0.37466 30 O 0.00043 -0.00005 0.39596 31 O -0.45850 0.00045 -0.66618 32 O 0.45853 0.00043 -0.66606 33 O 0.00508 0.00027 0.11760 34 O 0.00486 -0.00696 0.43036 35 O -0.02838 -0.00070 -0.04098 36 O 0.02790 -0.00024 -0.04164 37 O -0.00134 0.00221 -0.10086 38 O -0.00022 0.00068 0.04939 39 O -0.01241 0.00579 -0.00579 40 O 0.01337 0.00996 0.00878 41 O -0.00156 -0.00032 0.03167 42 O 0.00471 0.03596 -0.00373 43 O 0.00069 0.04042 -0.00421 44 O 0.00009 0.00794 1.42264 45 O 0.00007 -0.00727 1.42239 46 O -0.00007 0.00023 1.41445 47 Ru 0.00014 -0.00549 1.64385 48 Ru -0.00011 -0.00003 -2.39720 49 Ru -0.00029 0.03786 0.10963 50 Ru -0.00177 0.00082 -0.28106 51 Ru 0.00231 -0.02625 -0.00372 52 Ru -0.00451 -0.00010 0.00501 53 Ru 0.00125 0.01844 -0.01772 54 Ti -0.00639 0.00396 0.16984 55 Ru 0.00014 0.00520 1.64401 56 Ru -0.00024 0.01754 -2.37363 57 Ru -0.00036 -0.04258 0.11082 58 Ru -0.00091 -0.00285 -0.26672 59 Ru 0.00179 0.02743 0.00215 60 Ru 0.00206 0.03438 0.09937 61 Ru -0.00265 -0.01535 -0.02408 62 Ru 0.00013 -0.00006 1.64734 63 Ru -0.00023 -0.01762 -2.37404 64 Ru -0.00141 -0.00104 0.22325 65 Ru -0.00078 0.00382 -0.26765 66 Ru 0.00269 0.00022 0.01363 67 Ru 0.00299 -0.03432 0.09825 68 Ru -0.00057 -0.00408 -0.16663 69 O 0.00036 -0.06230 -0.02307 70 O -0.00068 0.06586 -0.01749 71 O 0.01728 0.00558 0.02365 72 Ti -0.00330 0.09391 0.07639 73 Ti -0.00215 -0.07891 0.07697 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru Ti O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197332 0.024928 20.154524 ( 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 -0.003597 -0.008097 23.357001 ( 0.0000, 0.0000, 0.0000) 9 O 3.197986 -0.005565 22.712904 ( 0.0000, 0.0000, 0.0000) 10 O 1.243420 1.552334 21.414680 ( 0.0000, 0.0000, 0.0000) 11 O 5.149928 1.552432 21.410961 ( 0.0000, 0.0000, 0.0000) 12 O -0.000415 -0.003322 25.867063 ( 0.0000, 0.0000, 0.0000) 13 O 4.408724 1.552447 24.624413 ( 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 3.197266 3.080971 20.154534 ( 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 -0.004180 3.113784 23.358345 ( 0.0000, 0.0000, 0.0000) 23 O 3.197957 3.112392 22.713210 ( 0.0000, 0.0000, 0.0000) 24 O 1.237753 4.655403 21.409706 ( 0.0000, 0.0000, 0.0000) 25 O 5.157975 4.656888 21.406858 ( 0.0000, 0.0000, 0.0000) 26 O -0.000380 3.105909 25.868485 ( 0.0000, 0.0000, 0.0000) 27 O 4.394506 4.668347 24.668260 ( 0.0000, 0.0000, 0.0000) 28 O 1.993896 4.667125 24.661739 ( 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 3.196992 6.216136 20.147925 ( 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 -0.001491 6.217404 23.381030 ( 0.0000, 0.0000, 0.0000) 38 O 3.197706 6.216148 22.595032 ( 0.0000, 0.0000, 0.0000) 39 O 1.237806 7.775356 21.408394 ( 0.0000, 0.0000, 0.0000) 40 O 5.158082 7.773923 21.406019 ( 0.0000, 0.0000, 0.0000) 41 O -0.001110 6.214318 25.902727 ( 0.0000, 0.0000, 0.0000) 42 O 4.394201 7.763579 24.670208 ( 0.0000, 0.0000, 0.0000) 43 O 1.995295 7.764452 24.665768 ( 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 -0.000740 0.000965 21.460899 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197279 1.552928 21.455678 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195205 0.003484 24.903160 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001555 1.547480 24.843313 ( 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 -0.000832 3.104308 21.461373 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197644 4.619090 21.402136 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194767 3.102140 24.898912 ( 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 0.000132 6.215670 21.443523 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197713 7.813035 21.402031 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194832 6.215935 24.439205 ( 0.0000, 0.0000, 0.0000) 69 O 3.195577 3.084633 26.588558 ( 0.0000, 0.0000, 0.0000) 70 O 3.195108 0.024360 26.592592 ( 0.0000, 0.0000, 0.0000) 71 O 1.982217 1.551604 24.621986 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001846 7.750937 24.847492 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002046 4.668764 24.850844 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:48:18 -2.51 +inf -538.137886 3 1 iter: 2 20:49:17 -1.61 -2.16 -590.254475 35 1 iter: 3 20:50:16 -1.93 -1.29 -539.088540 34 1 iter: 4 20:51:15 -2.41 -2.04 -537.500906 4 1 iter: 5 20:52:13 -3.02 -2.81 -537.463665 4 1 iter: 6 20:53:12 -3.42 -2.82 -537.436259 3 1 iter: 7 20:54:11 -3.65 -3.18 -537.432349 3 1 iter: 8 20:55:10 -4.46 -3.16 -537.437116 3 1 iter: 9 20:56:09 -4.70 -3.01 -537.427097 3 1 iter: 10 20:57:07 -4.86 -3.47 -537.424884 2 1 iter: 11 20:58:06 -5.14 -3.54 -537.424417 3 1 iter: 12 20:59:04 -5.39 -3.65 -537.424935 3 1 iter: 13 21:00:03 -5.56 -3.77 -537.424675 3 1 iter: 14 21:01:02 -5.92 -4.02 -537.424502 2 1 iter: 15 21:02:00 -5.74 -3.62 -537.425273 3 1 iter: 16 21:02:59 -6.32 -3.87 -537.425046 2 1 iter: 17 21:03:58 -6.42 -4.00 -537.424763 2 1 iter: 18 21:04:57 -6.48 -4.28 -537.424690 2 1 iter: 19 21:05:55 -7.04 -4.41 -537.424587 2 1 iter: 20 21:06:54 -7.16 -4.50 -537.424778 2 1 iter: 21 21:07:53 -7.35 -4.55 -537.424613 2 1 iter: 22 21:08:52 -7.50 -4.61 -537.424720 2 1 Converged after 22 iterations. Dipole moment: (-58.197264, -51.127408, -0.347337) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.210812 Potential: -598.343454 External: +0.000000 XC: -397.280333 Entropy (-ST): -1.665789 Local: +24.821150 -------------------------- Free energy: -538.257614 Extrapolated: -537.424720 Dipole-layer corrected work functions: 5.688780, 6.742570 eV Fermi level: -6.21567 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.32258 0.49627 0 335 -6.27932 0.43596 0 336 -6.27386 0.42767 0 337 -6.20538 0.31619 1 334 -6.28877 0.45000 1 335 -6.26422 0.41269 1 336 -6.21014 0.32412 1 337 -6.15014 0.22786 No gap Forces in eV/Ang: 0 O 0.00012 -0.00233 -0.37388 1 O 0.00013 0.01128 0.45815 2 O -0.45667 0.00002 -0.66673 3 O 0.45660 0.00000 -0.66662 4 O -0.00111 -0.07138 0.07311 5 O 0.00189 0.00918 0.44567 6 O 0.01077 -0.00100 -0.08235 7 O -0.01083 -0.00100 -0.08233 8 O 0.01427 -0.01121 -0.01699 9 O -0.00095 0.01878 -0.04019 10 O -0.01021 -0.00043 0.09496 11 O 0.03090 -0.00369 0.12381 12 O -0.00637 -0.00946 0.01044 13 O 0.00804 -0.00320 -0.00109 14 O 0.00010 0.00065 -0.37419 15 O 0.00019 -0.01112 0.45756 16 O -0.45903 -0.00016 -0.66703 17 O 0.45910 -0.00016 -0.66691 18 O -0.00055 0.08355 0.07255 19 O 0.00226 -0.01784 0.45017 20 O -0.02814 -0.00525 -0.04084 21 O 0.02766 -0.00537 -0.04163 22 O 0.01426 0.01667 -0.03683 23 O -0.00190 -0.03020 -0.03245 24 O -0.00834 0.01281 0.02451 25 O 0.00014 0.00297 0.04346 26 O -0.00524 0.00233 0.02873 27 O -0.00205 -0.02125 0.00021 28 O 0.01465 -0.02914 0.01511 29 O -0.00002 -0.00077 -0.37422 30 O 0.00035 0.00010 0.39290 31 O -0.45909 -0.00000 -0.66701 32 O 0.45916 0.00003 -0.66689 33 O 0.00235 -0.00058 0.12986 34 O 0.00477 -0.00705 0.41777 35 O -0.02845 0.00293 -0.04083 36 O 0.02798 0.00310 -0.04174 37 O -0.00398 0.00340 -0.06394 38 O 0.00041 0.00139 -0.09168 39 O -0.01265 -0.00114 0.03449 40 O -0.00057 0.00473 0.04832 41 O -0.00069 0.00154 0.02269 42 O -0.00146 0.02929 0.00423 43 O 0.00622 0.03469 0.00583 44 O 0.00006 0.00883 1.41999 45 O 0.00004 -0.00814 1.41984 46 O -0.00004 0.00026 1.41038 47 Ru 0.00010 -0.00530 1.64400 48 Ru -0.00009 -0.00006 -2.40144 49 Ru -0.00029 0.04860 0.10599 50 Ru -0.00079 0.00087 -0.26015 51 Ru 0.00337 -0.02475 -0.02156 52 Ru -0.00394 -0.00258 -0.00790 53 Ru 0.00395 0.00017 -0.02741 54 Ti -0.00487 0.01690 0.11579 55 Ru 0.00010 0.00496 1.64411 56 Ru -0.00028 0.01941 -2.38006 57 Ru -0.00042 -0.05299 0.10591 58 Ru -0.00043 -0.00930 -0.26136 59 Ru 0.00388 0.02831 -0.01424 60 Ru 0.00354 0.01079 0.12194 61 Ru 0.00338 -0.00198 -0.02993 62 Ru 0.00008 -0.00005 1.64585 63 Ru -0.00025 -0.01943 -2.38016 64 Ru -0.00113 -0.00156 0.18760 65 Ru -0.00030 0.01040 -0.26231 66 Ru 0.00274 0.00157 0.00578 67 Ru 0.00380 -0.01327 0.12301 68 Ru 0.00029 -0.00179 -0.05171 69 O -0.00307 -0.06564 -0.02330 70 O -0.00039 0.06059 -0.02239 71 O 0.00298 0.00130 0.00405 72 Ti -0.00326 0.06191 0.07107 73 Ti -0.00126 -0.03778 0.06534 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru Ti O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197268 0.026472 20.156001 ( 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 -0.002225 -0.010811 23.361379 ( 0.0000, 0.0000, 0.0000) 9 O 3.197731 -0.005681 22.710954 ( 0.0000, 0.0000, 0.0000) 10 O 1.242101 1.552128 21.422425 ( 0.0000, 0.0000, 0.0000) 11 O 5.151338 1.552147 21.419185 ( 0.0000, 0.0000, 0.0000) 12 O -0.000595 -0.003576 25.871671 ( 0.0000, 0.0000, 0.0000) 13 O 4.409596 1.552457 24.625381 ( 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 3.197192 3.079608 20.155927 ( 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 -0.002813 3.116843 23.362307 ( 0.0000, 0.0000, 0.0000) 23 O 3.197593 3.112531 22.711820 ( 0.0000, 0.0000, 0.0000) 24 O 1.237601 4.655014 21.407882 ( 0.0000, 0.0000, 0.0000) 25 O 5.158086 4.656242 21.405577 ( 0.0000, 0.0000, 0.0000) 26 O -0.000613 3.106412 25.873342 ( 0.0000, 0.0000, 0.0000) 27 O 4.394475 4.667887 24.667808 ( 0.0000, 0.0000, 0.0000) 28 O 1.994266 4.666363 24.661506 ( 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 3.197118 6.216135 20.148638 ( 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 -0.001580 6.217538 23.377460 ( 0.0000, 0.0000, 0.0000) 38 O 3.197689 6.216163 22.594731 ( 0.0000, 0.0000, 0.0000) 39 O 1.237482 7.776087 21.406726 ( 0.0000, 0.0000, 0.0000) 40 O 5.158271 7.774801 21.404893 ( 0.0000, 0.0000, 0.0000) 41 O -0.001146 6.214513 25.901643 ( 0.0000, 0.0000, 0.0000) 42 O 4.394253 7.764593 24.669253 ( 0.0000, 0.0000, 0.0000) 43 O 1.995588 7.765571 24.665050 ( 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 -0.000687 0.000234 21.463374 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197016 1.553016 21.456373 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195319 0.003958 24.902874 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001653 1.547747 24.852421 ( 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 -0.000795 3.104999 21.463992 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197669 4.619716 21.402353 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194764 3.102027 24.898289 ( 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 0.000224 6.215640 21.443472 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197762 7.812414 21.402201 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194861 6.216044 24.434639 ( 0.0000, 0.0000, 0.0000) 69 O 3.196096 3.079621 26.588246 ( 0.0000, 0.0000, 0.0000) 70 O 3.195512 0.029339 26.592531 ( 0.0000, 0.0000, 0.0000) 71 O 1.981636 1.551710 24.624182 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001877 7.754299 24.849457 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002059 4.666077 24.853067 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:11:02 -2.92 +inf -537.459145 3 1 iter: 2 21:12:01 -2.84 -2.78 -541.008969 3 1 iter: 3 21:13:00 -3.15 -1.80 -537.517183 4 1 iter: 4 21:13:59 -3.56 -2.69 -537.431203 3 1 iter: 5 21:14:58 -4.12 -3.51 -537.429650 3 1 iter: 6 21:15:56 -4.72 -3.51 -537.428093 3 1 iter: 7 21:16:55 -5.17 -3.70 -537.428578 2 1 iter: 8 21:17:54 -5.39 -3.74 -537.427496 2 1 iter: 9 21:18:53 -5.71 -3.86 -537.427699 2 1 iter: 10 21:19:52 -5.80 -3.99 -537.427654 2 1 iter: 11 21:20:51 -5.90 -4.04 -537.427661 3 1 iter: 12 21:21:50 -6.13 -3.94 -537.427426 3 1 iter: 13 21:22:48 -6.38 -4.32 -537.428069 2 1 iter: 14 21:23:47 -6.74 -4.03 -537.427532 2 1 iter: 15 21:24:46 -7.08 -4.45 -537.427618 2 1 iter: 16 21:25:45 -7.22 -4.47 -537.427714 2 1 iter: 17 21:26:44 -7.21 -4.36 -537.427706 2 1 iter: 18 21:27:43 -7.58 -4.63 -537.427584 2 1 Converged after 18 iterations. Dipole moment: (-58.325077, -51.315056, -0.345115) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.275998 Potential: -598.412868 External: +0.000000 XC: -397.283618 Entropy (-ST): -1.666129 Local: +24.825968 -------------------------- Free energy: -538.260648 Extrapolated: -537.427584 Dipole-layer corrected work functions: 5.688524, 6.735574 eV Fermi level: -6.21205 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.31966 0.49718 0 335 -6.27482 0.43465 0 336 -6.26983 0.42704 0 337 -6.20233 0.31714 1 334 -6.28548 0.45049 1 335 -6.26030 0.41223 1 336 -6.20648 0.32406 1 337 -6.14658 0.22795 No gap Forces in eV/Ang: 0 O 0.00012 -0.00046 -0.37444 1 O 0.00014 0.01203 0.45946 2 O -0.45693 0.00000 -0.66554 3 O 0.45682 -0.00001 -0.66545 4 O 0.00006 -0.08871 0.05000 5 O 0.00082 0.02200 0.46809 6 O 0.01097 -0.00097 -0.08120 7 O -0.01106 -0.00099 -0.08155 8 O -0.00110 -0.01323 -0.04463 9 O 0.00024 0.01438 0.00185 10 O 0.01684 -0.00108 0.02297 11 O 0.00142 -0.00090 0.04058 12 O -0.00579 -0.00833 0.05727 13 O 0.02252 -0.00391 -0.02055 14 O 0.00011 -0.00141 -0.37470 15 O 0.00021 -0.01189 0.45894 16 O -0.45911 0.00004 -0.66608 17 O 0.45919 0.00000 -0.66595 18 O 0.00095 0.09944 0.05004 19 O 0.00114 -0.03111 0.47448 20 O -0.02930 -0.00624 -0.03868 21 O 0.02886 -0.00604 -0.03964 22 O -0.00204 0.01421 -0.05351 23 O 0.00071 -0.02736 0.00611 24 O 0.00217 0.01900 0.04402 25 O -0.01156 0.00932 0.06032 26 O -0.00423 0.00491 0.06373 27 O -0.00241 -0.00796 -0.00263 28 O 0.01165 -0.00858 0.01421 29 O -0.00008 -0.00063 -0.37210 30 O 0.00032 0.00026 0.39600 31 O -0.45918 -0.00019 -0.66604 32 O 0.45927 -0.00014 -0.66591 33 O 0.00260 0.00047 0.11744 34 O 0.00423 -0.00664 0.41634 35 O -0.02974 0.00408 -0.03831 36 O 0.02931 0.00392 -0.03939 37 O -0.00565 0.00258 -0.00096 38 O 0.00010 0.00142 -0.15833 39 O 0.00281 -0.00998 0.05234 40 O -0.01278 -0.00323 0.06219 41 O 0.00086 0.00138 0.00298 42 O -0.00556 0.01168 0.00413 43 O 0.00716 0.01490 0.00683 44 O 0.00003 0.00898 1.42089 45 O 0.00003 -0.00837 1.42088 46 O -0.00002 0.00028 1.41130 47 Ru 0.00008 -0.00499 1.64736 48 Ru -0.00004 -0.00023 -2.39684 49 Ru -0.00030 0.04910 0.12329 50 Ru -0.00036 0.00112 -0.24640 51 Ru 0.00291 -0.00520 -0.01193 52 Ru 0.00208 -0.00042 -0.01124 53 Ru 0.00551 -0.01385 -0.02256 54 Ti -0.00093 0.02650 0.01717 55 Ru 0.00008 0.00460 1.64738 56 Ru -0.00031 0.01956 -2.37696 57 Ru -0.00044 -0.05307 0.12257 58 Ru -0.00031 -0.01074 -0.25752 59 Ru 0.00396 0.01070 -0.01292 60 Ru 0.00212 -0.00662 0.08996 61 Ru 0.00880 0.00913 -0.02188 62 Ru 0.00006 -0.00000 1.64787 63 Ru -0.00026 -0.01945 -2.37696 64 Ru -0.00104 -0.00199 0.19617 65 Ru -0.00016 0.01167 -0.25866 66 Ru -0.00110 0.00303 -0.00293 67 Ru 0.00120 0.00321 0.09050 68 Ru 0.00066 0.00321 0.06590 69 O -0.00276 -0.03762 -0.03144 70 O 0.00112 0.02940 -0.03069 71 O -0.01904 -0.00279 -0.01664 72 Ti -0.00085 0.02082 0.04512 73 Ti 0.00105 0.01543 0.03393 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru Ti O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197269 0.023033 20.158501 ( 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 -0.002122 -0.010347 23.359221 ( 0.0000, 0.0000, 0.0000) 9 O 3.197777 -0.004986 22.710306 ( 0.0000, 0.0000, 0.0000) 10 O 1.242373 1.552114 21.422802 ( 0.0000, 0.0000, 0.0000) 11 O 5.151532 1.552104 21.420007 ( 0.0000, 0.0000, 0.0000) 12 O -0.000746 -0.003504 25.871089 ( 0.0000, 0.0000, 0.0000) 13 O 4.409948 1.552335 24.624952 ( 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 3.197218 3.083224 20.158442 ( 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 -0.002653 3.116453 23.359914 ( 0.0000, 0.0000, 0.0000) 23 O 3.197623 3.111420 22.711254 ( 0.0000, 0.0000, 0.0000) 24 O 1.237631 4.655615 21.409353 ( 0.0000, 0.0000, 0.0000) 25 O 5.157867 4.656596 21.407515 ( 0.0000, 0.0000, 0.0000) 26 O -0.000713 3.106255 25.873059 ( 0.0000, 0.0000, 0.0000) 27 O 4.394598 4.667191 24.667876 ( 0.0000, 0.0000, 0.0000) 28 O 1.994456 4.665486 24.661991 ( 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 3.197217 6.216159 20.153249 ( 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 -0.001708 6.217586 23.376347 ( 0.0000, 0.0000, 0.0000) 38 O 3.197696 6.216204 22.593439 ( 0.0000, 0.0000, 0.0000) 39 O 1.237473 7.775758 21.408450 ( 0.0000, 0.0000, 0.0000) 40 O 5.158034 7.774656 21.406942 ( 0.0000, 0.0000, 0.0000) 41 O -0.001143 6.214470 25.902762 ( 0.0000, 0.0000, 0.0000) 42 O 4.394328 7.765305 24.669615 ( 0.0000, 0.0000, 0.0000) 43 O 1.995622 7.766449 24.665426 ( 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 -0.000585 -0.000212 21.462010 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197043 1.552963 21.455808 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195407 0.004187 24.902109 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001769 1.548351 24.853069 ( 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 -0.000671 3.105605 21.462668 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197757 4.620168 21.406300 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194894 3.101627 24.897513 ( 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 0.000234 6.215720 21.443778 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197834 7.811879 21.406170 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194840 6.216001 24.432928 ( 0.0000, 0.0000, 0.0000) 69 O 3.195879 3.079203 26.587323 ( 0.0000, 0.0000, 0.0000) 70 O 3.195393 0.029614 26.591623 ( 0.0000, 0.0000, 0.0000) 71 O 1.981552 1.551696 24.623466 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001965 7.755261 24.851294 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002079 4.665986 24.854582 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:29:53 -3.33 +inf -537.491050 3 1 iter: 2 21:30:52 -2.67 -2.66 -543.877108 3 1 iter: 3 21:31:51 -2.89 -1.68 -537.511800 4 1 iter: 4 21:32:50 -3.41 -2.71 -537.436663 3 1 iter: 5 21:33:48 -3.99 -3.31 -537.436229 3 1 iter: 6 21:34:47 -4.74 -3.40 -537.432240 3 1 iter: 7 21:35:45 -5.20 -3.74 -537.432202 2 1 iter: 8 21:36:44 -5.43 -3.67 -537.430970 3 1 iter: 9 21:37:43 -5.61 -3.66 -537.430048 3 1 iter: 10 21:38:41 -5.82 -4.04 -537.429737 2 1 iter: 11 21:39:40 -6.08 -3.97 -537.429981 3 1 iter: 12 21:40:39 -6.09 -4.02 -537.429692 2 1 iter: 13 21:41:37 -6.32 -4.34 -537.429636 2 1 iter: 14 21:42:36 -6.49 -4.39 -537.430214 2 1 iter: 15 21:43:35 -6.96 -4.06 -537.429844 2 1 iter: 16 21:44:33 -7.05 -4.41 -537.429740 2 1 iter: 17 21:45:32 -7.57 -4.72 -537.429741 2 1 Converged after 17 iterations. Dipole moment: (-58.320293, -51.171212, -0.343591) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.609656 Potential: -598.675641 External: +0.000000 XC: -397.349908 Entropy (-ST): -1.666603 Local: +24.819454 -------------------------- Free energy: -538.263043 Extrapolated: -537.429741 Dipole-layer corrected work functions: 5.688282, 6.730709 eV Fermi level: -6.20950 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.31629 0.49614 0 335 -6.27275 0.43538 0 336 -6.26677 0.42626 0 337 -6.19927 0.31631 1 334 -6.28327 0.45101 1 335 -6.25812 0.41281 1 336 -6.20394 0.32408 1 337 -6.14421 0.22823 No gap Forces in eV/Ang: 0 O 0.00011 -0.00062 -0.37427 1 O 0.00017 0.01140 0.46235 2 O -0.45724 0.00002 -0.66560 3 O 0.45713 0.00001 -0.66553 4 O 0.00086 -0.04781 0.02144 5 O 0.00078 0.01694 0.46270 6 O 0.00521 -0.00088 -0.07071 7 O -0.00522 -0.00089 -0.07103 8 O 0.00225 -0.02212 -0.00097 9 O -0.00049 0.00858 0.03055 10 O 0.01276 -0.00127 0.01142 11 O -0.00231 -0.00089 0.02359 12 O -0.00591 0.00142 0.07586 13 O 0.02555 -0.00384 -0.02008 14 O 0.00010 -0.00119 -0.37449 15 O 0.00022 -0.01113 0.46187 16 O -0.45961 -0.00007 -0.66599 17 O 0.45968 -0.00011 -0.66589 18 O 0.00137 0.04752 0.01879 19 O 0.00105 -0.02606 0.46903 20 O -0.03030 -0.00314 -0.03680 21 O 0.02994 -0.00286 -0.03766 22 O 0.00257 0.02212 -0.00392 23 O -0.00008 -0.01569 0.03554 24 O 0.00101 0.01336 0.02910 25 O -0.00306 0.00577 0.04022 26 O -0.00443 0.00199 0.07930 27 O 0.00016 -0.00093 -0.01053 28 O 0.00438 0.00199 0.00266 29 O -0.00010 -0.00057 -0.37378 30 O 0.00031 0.00029 0.40025 31 O -0.45967 -0.00011 -0.66594 32 O 0.45974 -0.00005 -0.66583 33 O 0.00345 0.00151 0.06318 34 O 0.00351 -0.00608 0.42340 35 O -0.03075 0.00109 -0.03633 36 O 0.03039 0.00082 -0.03727 37 O -0.00617 0.00137 0.02645 38 O -0.00065 0.00058 -0.08859 39 O 0.00188 -0.00783 0.03381 40 O -0.00360 -0.00076 0.04225 41 O 0.00078 0.00121 0.00184 42 O -0.00380 0.00333 -0.00497 43 O 0.00199 0.00452 -0.00375 44 O 0.00004 0.00831 1.42152 45 O 0.00004 -0.00769 1.42152 46 O -0.00000 0.00022 1.41318 47 Ru 0.00008 -0.00488 1.64804 48 Ru -0.00002 -0.00024 -2.39466 49 Ru -0.00046 0.04325 0.14470 50 Ru -0.00054 0.00141 -0.25838 51 Ru 0.00307 0.00620 0.00660 52 Ru 0.00406 -0.00095 -0.00719 53 Ru 0.00277 -0.00769 -0.01949 54 Ti 0.00398 0.02052 -0.01522 55 Ru 0.00009 0.00457 1.64804 56 Ru -0.00030 0.01783 -2.37428 57 Ru -0.00056 -0.04704 0.14415 58 Ru -0.00042 -0.00984 -0.26087 59 Ru 0.00398 -0.00219 0.00054 60 Ru -0.00119 -0.02109 0.02630 61 Ru 0.00714 0.00582 -0.01956 62 Ru 0.00006 -0.00005 1.64895 63 Ru -0.00025 -0.01776 -2.37420 64 Ru -0.00099 -0.00223 0.24504 65 Ru -0.00029 0.01052 -0.26206 66 Ru -0.00351 0.00296 0.00210 67 Ru -0.00193 0.02076 0.02617 68 Ru 0.00150 0.00431 0.09874 69 O -0.00042 -0.04339 -0.01855 70 O 0.00218 0.03629 -0.01816 71 O -0.02291 -0.00261 -0.01527 72 Ti 0.00160 0.00658 0.00673 73 Ti 0.00272 0.03037 -0.00275 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197269 0.021177 20.160355 ( 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 -0.001581 -0.011623 23.359777 ( 0.0000, 0.0000, 0.0000) 9 O 3.197699 -0.004586 22.710128 ( 0.0000, 0.0000, 0.0000) 10 O 1.242356 1.552006 21.425698 ( 0.0000, 0.0000, 0.0000) 11 O 5.151966 1.551973 21.423459 ( 0.0000, 0.0000, 0.0000) 12 O -0.000992 -0.003621 25.874074 ( 0.0000, 0.0000, 0.0000) 13 O 4.410875 1.552211 24.624662 ( 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 3.197235 3.085195 20.160210 ( 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 -0.002088 3.117870 23.360207 ( 0.0000, 0.0000, 0.0000) 23 O 3.197514 3.110713 22.711401 ( 0.0000, 0.0000, 0.0000) 24 O 1.237619 4.656004 21.409955 ( 0.0000, 0.0000, 0.0000) 25 O 5.157754 4.656638 21.408716 ( 0.0000, 0.0000, 0.0000) 26 O -0.000925 3.106507 25.876299 ( 0.0000, 0.0000, 0.0000) 27 O 4.394624 4.666756 24.667546 ( 0.0000, 0.0000, 0.0000) 28 O 1.994759 4.664970 24.662196 ( 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 3.197375 6.216203 20.156564 ( 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 -0.001930 6.217679 23.375391 ( 0.0000, 0.0000, 0.0000) 38 O 3.197677 6.216238 22.591160 ( 0.0000, 0.0000, 0.0000) 39 O 1.237415 7.775704 21.409301 ( 0.0000, 0.0000, 0.0000) 40 O 5.157928 7.774881 21.408277 ( 0.0000, 0.0000, 0.0000) 41 O -0.001138 6.214548 25.902886 ( 0.0000, 0.0000, 0.0000) 42 O 4.394264 7.765983 24.669345 ( 0.0000, 0.0000, 0.0000) 43 O 1.995791 7.767247 24.665274 ( 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 -0.000463 -0.000464 21.462524 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197067 1.552958 21.455693 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195542 0.004193 24.901299 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001744 1.549149 24.856011 ( 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 -0.000525 3.105998 21.463093 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197769 4.620055 21.408464 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195108 3.101634 24.896589 ( 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 0.000182 6.215809 21.443957 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197830 7.811952 21.408320 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194880 6.216129 24.432721 ( 0.0000, 0.0000, 0.0000) 69 O 3.195974 3.076455 26.586384 ( 0.0000, 0.0000, 0.0000) 70 O 3.195543 0.032138 26.590787 ( 0.0000, 0.0000, 0.0000) 71 O 1.980860 1.551660 24.623586 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001969 7.756991 24.852799 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002028 4.665649 24.855833 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:47:40 -3.52 +inf -537.432025 3 1 iter: 2 21:48:39 -4.23 -3.48 -537.441208 3 1 iter: 3 21:49:38 -4.57 -3.12 -537.456987 3 1 iter: 4 21:50:36 -4.92 -2.94 -537.430669 3 1 iter: 5 21:51:35 -5.48 -3.70 -537.430994 3 1 iter: 6 21:52:33 -5.83 -3.70 -537.430960 2 1 iter: 7 21:53:32 -5.73 -4.03 -537.430932 2 1 iter: 8 21:54:31 -6.04 -4.16 -537.431062 2 1 iter: 9 21:55:29 -6.09 -4.21 -537.431314 2 1 iter: 10 21:56:28 -6.37 -4.06 -537.430608 2 1 iter: 11 21:57:26 -6.43 -4.10 -537.430985 3 1 iter: 12 21:58:25 -6.45 -4.00 -537.431215 3 1 iter: 13 21:59:23 -7.01 -4.25 -537.431054 2 1 iter: 14 22:00:22 -7.14 -4.51 -537.431180 2 1 iter: 15 22:01:21 -7.30 -4.44 -537.431068 2 1 iter: 16 22:02:20 -7.47 -4.73 -537.431000 2 1 Converged after 16 iterations. Dipole moment: (-58.356442, -51.103575, -0.343613) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.460223 Potential: -598.562484 External: +0.000000 XC: -397.319190 Entropy (-ST): -1.666927 Local: +24.823916 -------------------------- Free energy: -538.264464 Extrapolated: -537.431000 Dipole-layer corrected work functions: 5.688128, 6.730619 eV Fermi level: -6.20937 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.31620 0.49618 0 335 -6.27268 0.43545 0 336 -6.26659 0.42618 0 337 -6.19889 0.31588 1 334 -6.28364 0.45172 1 335 -6.25814 0.41303 1 336 -6.20395 0.32430 1 337 -6.14431 0.22856 No gap Forces in eV/Ang: 0 O 0.00012 -0.00027 -0.37452 1 O 0.00019 0.01079 0.46605 2 O -0.45651 0.00005 -0.66547 3 O 0.45641 0.00004 -0.66540 4 O 0.00180 -0.02928 -0.00156 5 O 0.00050 0.01918 0.47191 6 O 0.00307 -0.00093 -0.06641 7 O -0.00307 -0.00093 -0.06674 8 O 0.00032 -0.02816 0.01906 9 O -0.00060 0.00577 0.04450 10 O 0.01065 -0.00055 -0.00318 11 O -0.00973 -0.00080 0.00357 12 O -0.00458 0.00699 0.06623 13 O 0.02556 -0.00401 -0.02361 14 O 0.00010 -0.00156 -0.37468 15 O 0.00023 -0.01051 0.46562 16 O -0.45912 -0.00002 -0.66585 17 O 0.45918 -0.00007 -0.66576 18 O 0.00192 0.02357 -0.00238 19 O 0.00078 -0.02847 0.47836 20 O -0.03196 -0.00181 -0.03557 21 O 0.03168 -0.00140 -0.03627 22 O 0.00172 0.02436 0.02222 23 O 0.00006 -0.00824 0.04839 24 O 0.00358 0.00930 0.02411 25 O -0.00363 0.00372 0.03049 26 O -0.00297 0.00518 0.06102 27 O 0.00224 0.00330 -0.01007 28 O 0.00087 0.00937 0.00246 29 O -0.00009 -0.00047 -0.37332 30 O 0.00025 0.00038 0.40508 31 O -0.45920 -0.00017 -0.66577 32 O 0.45925 -0.00011 -0.66568 33 O 0.00237 0.00217 0.00789 34 O 0.00274 -0.00551 0.42550 35 O -0.03238 -0.00009 -0.03505 36 O 0.03210 -0.00052 -0.03582 37 O -0.00668 -0.00064 0.03474 38 O -0.00087 0.00068 -0.00982 39 O 0.00571 -0.00738 0.02571 40 O -0.00424 -0.00022 0.03132 41 O 0.00092 0.00271 -0.00135 42 O -0.00170 -0.00167 -0.00465 43 O -0.00047 -0.00252 -0.00313 44 O 0.00003 0.00760 1.42062 45 O 0.00003 -0.00700 1.42066 46 O 0.00001 0.00019 1.41320 47 Ru 0.00008 -0.00494 1.64781 48 Ru -0.00000 -0.00024 -2.39083 49 Ru -0.00059 0.03636 0.15374 50 Ru -0.00047 0.00142 -0.25862 51 Ru 0.00206 0.01397 0.01773 52 Ru 0.00587 0.00015 0.00728 53 Ru 0.00066 -0.00195 -0.01055 54 Ti 0.00543 0.01785 -0.03462 55 Ru 0.00008 0.00469 1.64775 56 Ru -0.00026 0.01705 -2.37030 57 Ru -0.00064 -0.03964 0.15265 58 Ru -0.00041 -0.00937 -0.26095 59 Ru 0.00277 -0.01117 0.00894 60 Ru -0.00129 -0.01468 -0.00276 61 Ru 0.00467 0.00178 -0.01146 62 Ru 0.00006 -0.00007 1.64855 63 Ru -0.00020 -0.01700 -2.37008 64 Ru -0.00079 -0.00262 0.26652 65 Ru -0.00030 0.01009 -0.26218 66 Ru -0.00461 0.00244 0.01742 67 Ru -0.00201 0.01390 -0.00197 68 Ru 0.00180 0.00308 0.07311 69 O 0.00069 -0.03097 -0.01837 70 O 0.00294 0.02461 -0.02218 71 O -0.02363 -0.00333 -0.01788 72 Ti 0.00251 0.00726 -0.00112 73 Ti 0.00322 0.03095 -0.01160 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197298 0.019633 20.161738 ( 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 -0.000927 -0.013718 23.361509 ( 0.0000, 0.0000, 0.0000) 9 O 3.197573 -0.004221 22.710670 ( 0.0000, 0.0000, 0.0000) 10 O 1.242357 1.551869 21.429278 ( 0.0000, 0.0000, 0.0000) 11 O 5.152271 1.551802 21.427649 ( 0.0000, 0.0000, 0.0000) 12 O -0.001306 -0.003702 25.878674 ( 0.0000, 0.0000, 0.0000) 13 O 4.412241 1.552040 24.624249 ( 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 3.197282 3.086741 20.161499 ( 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 -0.001401 3.120027 23.361759 ( 0.0000, 0.0000, 0.0000) 23 O 3.197366 3.110090 22.712375 ( 0.0000, 0.0000, 0.0000) 24 O 1.237673 4.656414 21.410505 ( 0.0000, 0.0000, 0.0000) 25 O 5.157592 4.656621 21.409940 ( 0.0000, 0.0000, 0.0000) 26 O -0.001186 3.107033 25.880959 ( 0.0000, 0.0000, 0.0000) 27 O 4.394712 4.666425 24.666830 ( 0.0000, 0.0000, 0.0000) 28 O 1.995037 4.664709 24.662208 ( 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 3.197558 6.216283 20.158931 ( 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 -0.002270 6.217756 23.374970 ( 0.0000, 0.0000, 0.0000) 38 O 3.197640 6.216279 22.589686 ( 0.0000, 0.0000, 0.0000) 39 O 1.237463 7.775642 21.410090 ( 0.0000, 0.0000, 0.0000) 40 O 5.157770 7.775210 21.409637 ( 0.0000, 0.0000, 0.0000) 41 O -0.001125 6.214730 25.902746 ( 0.0000, 0.0000, 0.0000) 42 O 4.394199 7.766644 24.668668 ( 0.0000, 0.0000, 0.0000) 43 O 1.995931 7.767978 24.664778 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000326 -0.000429 21.463941 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197174 1.552990 21.456026 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195682 0.004076 24.900353 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001614 1.550213 24.858831 ( 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 -0.000359 3.106115 21.464260 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197756 4.619837 21.409970 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195375 3.101836 24.895468 ( 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 0.000054 6.215921 21.444513 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197792 7.812116 21.409828 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194963 6.216330 24.434284 ( 0.0000, 0.0000, 0.0000) 69 O 3.196206 3.072787 26.585024 ( 0.0000, 0.0000, 0.0000) 70 O 3.195843 0.035495 26.589466 ( 0.0000, 0.0000, 0.0000) 71 O 1.979712 1.551556 24.623885 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001914 7.759148 24.854310 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001917 4.665521 24.856969 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:04:28 -3.38 +inf -537.518533 3 1 iter: 2 22:05:27 -2.63 -2.66 -543.685573 3 1 iter: 3 22:06:25 -2.83 -1.71 -537.459372 4 1 iter: 4 22:07:24 -3.63 -2.88 -537.438453 3 1 iter: 5 22:08:23 -4.10 -3.24 -537.432815 3 1 iter: 6 22:09:22 -4.50 -3.44 -537.432491 3 1 iter: 7 22:10:21 -5.05 -3.83 -537.431876 2 1 iter: 8 22:11:19 -5.24 -3.76 -537.431621 3 1 iter: 9 22:12:18 -5.47 -3.95 -537.432141 2 1 iter: 10 22:13:17 -6.04 -3.97 -537.431639 2 1 iter: 11 22:14:16 -6.12 -4.12 -537.431570 3 1 iter: 12 22:15:14 -6.31 -4.22 -537.432163 3 1 iter: 13 22:16:13 -6.53 -4.17 -537.431701 2 1 iter: 14 22:17:12 -6.75 -4.49 -537.431844 2 1 iter: 15 22:18:10 -7.00 -4.41 -537.431896 2 1 iter: 16 22:19:09 -6.77 -4.42 -537.431602 2 1 iter: 17 22:20:08 -6.72 -3.88 -537.431825 2 1 iter: 18 22:21:07 -7.38 -4.60 -537.431821 2 1 iter: 19 22:22:06 -7.41 -4.83 -537.431650 2 1 Converged after 19 iterations. Dipole moment: (-58.399247, -51.047830, -0.344521) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +434.040333 Potential: -598.223902 External: +0.000000 XC: -397.241045 Entropy (-ST): -1.667234 Local: +24.826581 -------------------------- Free energy: -538.265267 Extrapolated: -537.431650 Dipole-layer corrected work functions: 5.687796, 6.733042 eV Fermi level: -6.21042 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.31769 0.49674 0 335 -6.27361 0.43528 0 336 -6.26786 0.42652 0 337 -6.19966 0.31542 1 334 -6.28515 0.45240 1 335 -6.25923 0.41311 1 336 -6.20508 0.32444 1 337 -6.14560 0.22893 No gap Forces in eV/Ang: 0 O 0.00012 0.00007 -0.37499 1 O 0.00020 0.01041 0.46730 2 O -0.45597 0.00004 -0.66533 3 O 0.45588 0.00003 -0.66527 4 O 0.00214 -0.00532 -0.02567 5 O 0.00017 0.02194 0.48534 6 O 0.00150 -0.00102 -0.06395 7 O -0.00152 -0.00101 -0.06430 8 O -0.00400 -0.02342 0.02127 9 O -0.00052 0.00493 0.04678 10 O 0.00184 0.00105 -0.03000 11 O -0.00481 0.00122 -0.02318 12 O -0.00105 0.01899 0.01506 13 O 0.01238 -0.00409 -0.02557 14 O 0.00009 -0.00194 -0.37509 15 O 0.00023 -0.01024 0.46701 16 O -0.45885 -0.00019 -0.66580 17 O 0.45888 -0.00024 -0.66573 18 O 0.00222 0.00003 -0.02358 19 O 0.00045 -0.03150 0.49138 20 O -0.03283 -0.00094 -0.03552 21 O 0.03265 -0.00044 -0.03597 22 O -0.00160 0.01873 0.02844 23 O 0.00069 -0.00158 0.04713 24 O 0.00328 0.00354 0.02017 25 O -0.00293 0.00161 0.02035 26 O 0.00096 0.00099 -0.00172 27 O 0.00324 0.00631 -0.00499 28 O -0.00075 0.01366 0.00668 29 O -0.00008 -0.00035 -0.37298 30 O 0.00017 0.00058 0.40652 31 O -0.45893 0.00002 -0.66569 32 O 0.45895 0.00008 -0.66562 33 O 0.00066 0.00195 -0.04636 34 O 0.00188 -0.00497 0.43034 35 O -0.03322 -0.00081 -0.03512 36 O 0.03304 -0.00134 -0.03563 37 O -0.00561 -0.00118 0.03909 38 O -0.00081 0.00036 0.07831 39 O 0.00608 -0.00571 0.01883 40 O -0.00410 -0.00094 0.01899 41 O 0.00111 0.00602 -0.00122 42 O 0.00131 -0.00705 -0.00001 43 O -0.00245 -0.00952 0.00262 44 O 0.00001 0.00737 1.42040 45 O 0.00002 -0.00687 1.42048 46 O 0.00002 0.00026 1.41395 47 Ru 0.00007 -0.00465 1.64789 48 Ru -0.00000 -0.00032 -2.38866 49 Ru -0.00072 0.03176 0.16069 50 Ru -0.00035 0.00103 -0.25682 51 Ru 0.00157 0.01085 0.02290 52 Ru 0.00522 -0.00048 0.01659 53 Ru -0.00068 0.01040 -0.01809 54 Ti 0.00503 0.01382 -0.02319 55 Ru 0.00007 0.00436 1.64776 56 Ru -0.00019 0.01595 -2.36736 57 Ru -0.00073 -0.03479 0.15903 58 Ru -0.00039 -0.01045 -0.25903 59 Ru 0.00170 -0.00984 0.01519 60 Ru -0.00149 -0.00315 -0.01390 61 Ru 0.00269 -0.00918 -0.01610 62 Ru 0.00005 -0.00001 1.64825 63 Ru -0.00015 -0.01583 -2.36708 64 Ru -0.00055 -0.00294 0.28305 65 Ru -0.00030 0.01164 -0.26011 66 Ru -0.00440 0.00168 0.03134 67 Ru -0.00184 0.00292 -0.01322 68 Ru 0.00176 0.00096 0.01692 69 O -0.00079 -0.00505 -0.00876 70 O 0.00210 -0.00034 -0.01215 71 O -0.01270 -0.00405 -0.02108 72 Ti 0.00257 0.01601 0.00178 73 Ti 0.00274 0.02031 -0.00925 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197340 0.019086 20.161498 ( 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 -0.001001 -0.013834 23.361513 ( 0.0000, 0.0000, 0.0000) 9 O 3.197574 -0.004024 22.711597 ( 0.0000, 0.0000, 0.0000) 10 O 1.242522 1.551882 21.428650 ( 0.0000, 0.0000, 0.0000) 11 O 5.152114 1.551816 21.427183 ( 0.0000, 0.0000, 0.0000) 12 O -0.001362 -0.003390 25.878890 ( 0.0000, 0.0000, 0.0000) 13 O 4.412524 1.551951 24.623939 ( 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 3.197334 3.087189 20.161277 ( 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 -0.001437 3.120047 23.361863 ( 0.0000, 0.0000, 0.0000) 23 O 3.197393 3.109885 22.713318 ( 0.0000, 0.0000, 0.0000) 24 O 1.237735 4.656621 21.411076 ( 0.0000, 0.0000, 0.0000) 25 O 5.157530 4.656749 21.410581 ( 0.0000, 0.0000, 0.0000) 26 O -0.001196 3.107055 25.880933 ( 0.0000, 0.0000, 0.0000) 27 O 4.394876 4.666399 24.666402 ( 0.0000, 0.0000, 0.0000) 28 O 1.994932 4.664843 24.662055 ( 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 3.197589 6.216324 20.158670 ( 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 -0.002407 6.217737 23.375933 ( 0.0000, 0.0000, 0.0000) 38 O 3.197624 6.216284 22.591369 ( 0.0000, 0.0000, 0.0000) 39 O 1.237578 7.775440 21.410674 ( 0.0000, 0.0000, 0.0000) 40 O 5.157686 7.775131 21.410275 ( 0.0000, 0.0000, 0.0000) 41 O -0.001112 6.214834 25.903095 ( 0.0000, 0.0000, 0.0000) 42 O 4.394289 7.766649 24.668372 ( 0.0000, 0.0000, 0.0000) 43 O 1.995780 7.767947 24.664522 ( 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 -0.000280 -0.000202 21.464136 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197292 1.552971 21.456232 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195677 0.004089 24.899760 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001516 1.550571 24.857387 ( 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 -0.000307 3.105934 21.464288 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197731 4.619850 21.410255 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195453 3.101813 24.894897 ( 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 6.215969 21.445114 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197757 7.812094 21.410134 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194999 6.216360 24.436632 ( 0.0000, 0.0000, 0.0000) 69 O 3.196189 3.072653 26.584485 ( 0.0000, 0.0000, 0.0000) 70 O 3.195895 0.035514 26.588871 ( 0.0000, 0.0000, 0.0000) 71 O 1.979413 1.551458 24.623582 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001868 7.759373 24.854497 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001859 4.666108 24.856902 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:24:15 -3.85 +inf -537.681194 3 1 iter: 2 22:25:14 -2.19 -2.42 -555.070241 3 1 iter: 3 22:26:13 -2.48 -1.50 -537.593362 4 1 iter: 4 22:27:12 -3.19 -2.49 -537.453613 4 1 iter: 5 22:28:11 -3.68 -2.97 -537.435017 3 1 iter: 6 22:29:09 -4.09 -3.33 -537.433726 3 1 iter: 7 22:30:08 -4.51 -3.83 -537.433269 3 1 iter: 8 22:31:07 -5.13 -4.05 -537.432731 3 1 iter: 9 22:32:06 -5.38 -3.73 -537.432770 2 1 iter: 10 22:33:05 -5.77 -4.23 -537.432408 2 1 iter: 11 22:34:04 -6.08 -4.28 -537.432302 2 1 iter: 12 22:35:03 -6.35 -4.37 -537.432488 2 1 iter: 13 22:36:02 -6.62 -4.54 -537.432226 2 1 iter: 14 22:37:00 -6.97 -4.64 -537.432148 2 1 iter: 15 22:37:59 -7.04 -4.34 -537.432256 2 1 iter: 16 22:38:58 -7.34 -4.85 -537.432252 2 1 iter: 17 22:39:57 -7.52 -4.89 -537.432248 2 1 Converged after 17 iterations. Dipole moment: (-58.389767, -51.052487, -0.345236) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.869853 Potential: -598.081141 External: +0.000000 XC: -397.212365 Entropy (-ST): -1.666962 Local: +24.824885 -------------------------- Free energy: -538.265729 Extrapolated: -537.432248 Dipole-layer corrected work functions: 5.688150, 6.735565 eV Fermi level: -6.21186 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.31952 0.49724 0 335 -6.27503 0.43525 0 336 -6.26978 0.42726 0 337 -6.20130 0.31575 1 334 -6.28632 0.45201 1 335 -6.26081 0.41332 1 336 -6.20617 0.32386 1 337 -6.14713 0.22907 No gap Forces in eV/Ang: 0 O 0.00011 -0.00025 -0.37607 1 O 0.00020 0.01042 0.46609 2 O -0.45725 0.00006 -0.66456 3 O 0.45718 0.00006 -0.66449 4 O 0.00186 -0.00289 -0.01518 5 O 0.00028 0.02013 0.48351 6 O 0.00084 -0.00103 -0.06408 7 O -0.00083 -0.00102 -0.06436 8 O -0.00283 -0.02354 0.01945 9 O -0.00086 0.00478 0.03355 10 O 0.00281 0.00114 -0.02264 11 O -0.00243 0.00107 -0.01686 12 O -0.00074 0.01909 0.00308 13 O 0.00581 -0.00347 -0.02210 14 O 0.00008 -0.00158 -0.37614 15 O 0.00022 -0.01028 0.46581 16 O -0.46016 -0.00028 -0.66497 17 O 0.46018 -0.00034 -0.66492 18 O 0.00186 -0.00151 -0.01366 19 O 0.00051 -0.02969 0.48898 20 O -0.03278 -0.00086 -0.03690 21 O 0.03267 -0.00045 -0.03725 22 O -0.00049 0.01706 0.02191 23 O 0.00019 -0.00047 0.03265 24 O 0.00236 0.00137 0.01809 25 O -0.00312 0.00019 0.01748 26 O 0.00094 -0.00083 -0.01063 27 O 0.00429 0.00334 0.00038 28 O -0.00017 0.00916 0.01279 29 O -0.00006 -0.00036 -0.37397 30 O 0.00015 0.00057 0.40564 31 O -0.46025 0.00010 -0.66486 32 O 0.46026 0.00017 -0.66481 33 O 0.00052 0.00117 -0.02854 34 O 0.00154 -0.00487 0.43282 35 O -0.03309 -0.00094 -0.03668 36 O 0.03297 -0.00138 -0.03709 37 O -0.00374 -0.00204 0.02754 38 O -0.00065 -0.00039 0.05812 39 O 0.00424 -0.00368 0.01677 40 O -0.00423 -0.00008 0.01608 41 O 0.00083 0.00680 0.00227 42 O 0.00361 -0.00391 0.00500 43 O -0.00339 -0.00558 0.00831 44 O 0.00001 0.00752 1.41676 45 O 0.00001 -0.00699 1.41680 46 O 0.00002 0.00025 1.41033 47 Ru 0.00006 -0.00455 1.64989 48 Ru -0.00002 -0.00026 -2.39347 49 Ru -0.00072 0.03071 0.15554 50 Ru -0.00041 0.00083 -0.25959 51 Ru 0.00119 0.00101 0.01633 52 Ru 0.00265 -0.00104 0.01433 53 Ru -0.00067 0.01017 -0.01516 54 Ti 0.00345 0.01249 0.00923 55 Ru 0.00007 0.00430 1.64978 56 Ru -0.00015 0.01568 -2.37173 57 Ru -0.00070 -0.03384 0.15412 58 Ru -0.00046 -0.01027 -0.25959 59 Ru 0.00106 -0.00096 0.01320 60 Ru -0.00075 0.00565 -0.00771 61 Ru 0.00131 -0.00904 -0.01320 62 Ru 0.00005 -0.00003 1.65041 63 Ru -0.00011 -0.01561 -2.37144 64 Ru -0.00040 -0.00287 0.27706 65 Ru -0.00037 0.01170 -0.26052 66 Ru -0.00243 0.00076 0.03065 67 Ru -0.00075 -0.00524 -0.00699 68 Ru 0.00164 -0.00015 -0.00644 69 O -0.00082 -0.00592 -0.00931 70 O 0.00190 0.00141 -0.01087 71 O -0.00552 -0.00332 -0.01792 72 Ti 0.00152 0.02371 0.01128 73 Ti 0.00181 0.00864 0.00038 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O Ru 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 3.197454 0.017727 20.161338 ( 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 -0.000966 -0.015259 23.362531 ( 0.0000, 0.0000, 0.0000) 9 O 3.197511 -0.003494 22.713824 ( 0.0000, 0.0000, 0.0000) 10 O 1.242832 1.551887 21.428374 ( 0.0000, 0.0000, 0.0000) 11 O 5.151971 1.551811 21.427487 ( 0.0000, 0.0000, 0.0000) 12 O -0.001558 -0.002435 25.880621 ( 0.0000, 0.0000, 0.0000) 13 O 4.413464 1.551682 24.622808 ( 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 3.197469 3.088314 20.161149 ( 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 -0.001274 3.121172 23.362977 ( 0.0000, 0.0000, 0.0000) 23 O 3.197385 3.109376 22.715670 ( 0.0000, 0.0000, 0.0000) 24 O 1.237893 4.657070 21.412538 ( 0.0000, 0.0000, 0.0000) 25 O 5.157301 4.656926 21.412343 ( 0.0000, 0.0000, 0.0000) 26 O -0.001266 3.107180 25.882008 ( 0.0000, 0.0000, 0.0000) 27 O 4.395260 4.666317 24.665620 ( 0.0000, 0.0000, 0.0000) 28 O 1.994877 4.665137 24.662235 ( 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 3.197705 6.216429 20.158569 ( 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 -0.002789 6.217676 23.377771 ( 0.0000, 0.0000, 0.0000) 38 O 3.197574 6.216288 22.594409 ( 0.0000, 0.0000, 0.0000) 39 O 1.237850 7.775049 21.412203 ( 0.0000, 0.0000, 0.0000) 40 O 5.157396 7.775122 21.412039 ( 0.0000, 0.0000, 0.0000) 41 O -0.001068 6.215228 25.903629 ( 0.0000, 0.0000, 0.0000) 42 O 4.394515 7.766793 24.667913 ( 0.0000, 0.0000, 0.0000) 43 O 1.995511 7.768027 24.664271 ( 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 -0.000142 0.000045 21.465207 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197535 1.552919 21.456963 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195703 0.004356 24.898219 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001266 1.551737 24.856818 ( 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 -0.000156 3.105795 21.465012 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197679 4.620035 21.411049 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195674 3.101582 24.893387 ( 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 -0.000249 6.216085 21.446919 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197687 7.811898 21.410976 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195117 6.216452 24.440178 ( 0.0000, 0.0000, 0.0000) 69 O 3.196208 3.071125 26.583051 ( 0.0000, 0.0000, 0.0000) 70 O 3.196109 0.036664 26.587352 ( 0.0000, 0.0000, 0.0000) 71 O 1.978534 1.551207 24.622791 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.001758 7.761058 24.855657 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001702 4.667047 24.857294 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:42:05 -3.52 +inf -537.441155 3 1 iter: 2 22:43:04 -3.58 -3.23 -537.900305 3 1 iter: 3 22:44:03 -3.79 -2.27 -537.436562 3 1 iter: 4 22:45:02 -4.51 -3.16 -537.434504 3 1 iter: 5 22:46:01 -5.32 -3.67 -537.433751 3 1 iter: 6 22:47:00 -5.63 -3.71 -537.432714 2 1 iter: 7 22:47:59 -6.01 -4.02 -537.433417 1 1 iter: 8 22:48:58 -6.19 -4.09 -537.432929 2 1 iter: 9 22:49:56 -6.18 -3.93 -537.432944 2 1 iter: 10 22:50:55 -6.32 -4.30 -537.433306 2 1 iter: 11 22:51:54 -6.65 -4.23 -537.432933 2 1 iter: 12 22:52:52 -6.75 -4.42 -537.433073 2 1 iter: 13 22:53:51 -6.78 -4.48 -537.433055 2 1 iter: 14 22:54:50 -7.08 -4.53 -537.432858 2 1 iter: 15 22:55:49 -7.28 -4.29 -537.433022 2 1 iter: 16 22:56:47 -7.77 -4.70 -537.432892 2 1 Converged after 16 iterations. Dipole moment: (-58.388268, -51.050642, -0.347024) |e|*Ang Energy contributions relative to reference atoms: (reference = -2760149.637727) Kinetic: +433.477466 Potential: -597.763128 External: +0.000000 XC: -397.143427 Entropy (-ST): -1.666903 Local: +24.829648 -------------------------- Free energy: -538.266343 Extrapolated: -537.432892 Dipole-layer corrected work functions: 5.687894, 6.740734 eV Fermi level: -6.21431 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 334 -6.32283 0.49832 0 335 -6.27781 0.43574 0 336 -6.27279 0.42811 0 337 -6.20280 0.31416 1 334 -6.28890 0.45218 1 335 -6.26297 0.41286 1 336 -6.20907 0.32459 1 337 -6.14967 0.22920 No gap Forces in eV/Ang: 0 O 0.00011 -0.00053 -0.37536 1 O 0.00018 0.01002 0.46803 2 O -0.45596 0.00009 -0.66542 3 O 0.45589 0.00009 -0.66538 4 O 0.00140 0.00349 -0.00170 5 O 0.00035 0.01773 0.49103 6 O 0.00083 -0.00111 -0.06202 7 O -0.00083 -0.00109 -0.06219 8 O -0.00139 -0.02357 0.01384 9 O -0.00130 0.00195 0.01488 10 O 0.00058 0.00137 -0.01507 11 O 0.00362 0.00130 -0.01156 12 O 0.00131 0.01566 -0.01853 13 O -0.00723 -0.00160 -0.02295 14 O 0.00009 -0.00124 -0.37548 15 O 0.00017 -0.00996 0.46773 16 O -0.45904 -0.00029 -0.66581 17 O 0.45902 -0.00031 -0.66579 18 O 0.00134 -0.00673 -0.00063 19 O 0.00044 -0.02743 0.49565 20 O -0.03181 -0.00039 -0.03769 21 O 0.03185 -0.00010 -0.03774 22 O 0.00094 0.01085 0.00956 23 O -0.00084 0.00412 0.01213 24 O 0.00542 -0.00119 0.01353 25 O -0.00771 -0.00092 0.01139 26 O 0.00178 -0.00198 -0.02698 27 O 0.00181 0.00137 0.00939 28 O 0.00397 0.00601 0.02211 29 O 0.00001 -0.00033 -0.37317 30 O 0.00010 0.00060 0.40795 31 O -0.45913 0.00010 -0.66569 32 O 0.45911 0.00014 -0.66566 33 O -0.00015 -0.00018 -0.00780 34 O 0.00062 -0.00451 0.44410 35 O -0.03192 -0.00144 -0.03788 36 O 0.03195 -0.00176 -0.03794 37 O 0.00067 -0.00465 0.00738 38 O -0.00066 -0.00126 0.04921 39 O 0.00611 -0.00190 0.01180 40 O -0.00860 -0.00054 0.00951 41 O 0.00053 0.00883 0.00504 42 O 0.00294 -0.00289 0.01315 43 O -0.00077 -0.00410 0.01801 44 O 0.00001 0.00704 1.42098 45 O 0.00000 -0.00650 1.42094 46 O 0.00001 0.00026 1.41463 47 Ru 0.00006 -0.00484 1.64761 48 Ru -0.00002 -0.00018 -2.38991 49 Ru -0.00067 0.02763 0.15963 50 Ru -0.00051 0.00032 -0.25347 51 Ru -0.00048 -0.00884 0.00595 52 Ru -0.00021 -0.00027 0.00594 53 Ru 0.00011 0.00464 -0.00192 54 Ti -0.00018 0.00780 0.03829 55 Ru 0.00007 0.00463 1.64747 56 Ru -0.00004 0.01553 -2.36820 57 Ru -0.00060 -0.03112 0.15840 58 Ru -0.00057 -0.00886 -0.25208 59 Ru -0.00114 0.00637 0.00981 60 Ru -0.00004 0.00883 0.00400 61 Ru 0.00027 -0.00386 -0.00089 62 Ru 0.00005 -0.00003 1.64836 63 Ru -0.00004 -0.01551 -2.36794 64 Ru -0.00017 -0.00271 0.28120 65 Ru -0.00052 0.01100 -0.25263 66 Ru 0.00036 -0.00100 0.02514 67 Ru 0.00041 -0.00851 0.00347 68 Ru 0.00140 -0.00024 -0.04892 69 O -0.00153 -0.00305 -0.01580 70 O 0.00087 -0.00047 -0.01478 71 O 0.00691 -0.00207 -0.02014 72 Ti 0.00003 0.02378 0.02119 73 Ti 0.00026 -0.00205 0.01073 Writing to Ti-ACE2-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.673 2.672 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 339.607 339.607 1.1% | Hamiltonian: 13.671 0.003 0.0% | Atomic: 1.758 0.021 0.0% | XC Correction: 1.736 1.736 0.0% | Calculate atomic Hamiltonians: 0.202 0.202 0.0% | Communicate: 5.725 5.725 0.0% | Hartree integrate/restrict: 0.129 0.129 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.639 1.366 0.0% | Communicate bwd 0: 0.412 0.412 0.0% | Communicate bwd 1: 0.464 0.464 0.0% | Communicate fwd 0: 0.384 0.384 0.0% | Communicate fwd 1: 0.489 0.489 0.0% | fft: 0.254 0.254 0.0% | fft2: 0.271 0.271 0.0% | XC 3D grid: 2.200 2.200 0.0% | vbar: 0.013 0.013 0.0% | LCAO initialization: 50.134 4.516 0.0% | LCAO eigensolver: 22.341 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.698 6.698 0.0% | Orbital Layouts: 15.539 15.539 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.082 0.082 0.0% | LCAO to grid: 19.404 19.404 0.1% | Set positions (LCAO WFS): 3.873 3.122 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: 0.390 0.390 0.0% | mktci: 0.355 0.355 0.0% | Redistribute: 0.035 0.035 0.0% | SCF-cycle: 30426.408 1.557 0.0% | Davidson: 29921.960 5289.466 16.6% |------| Apply hamiltonian: 778.373 778.373 2.4% || Subspace diag: 4376.373 0.322 0.0% | calc_h_matrix: 1737.213 1161.480 3.6% || Apply hamiltonian: 575.733 575.733 1.8% || diagonalize: 314.596 314.596 1.0% | rotate_psi: 2324.242 2324.242 7.3% |--| calc. matrices: 12349.304 8768.668 27.5% |----------| Apply hamiltonian: 3580.636 3580.636 11.2% |---| diagonalize: 2603.731 2603.731 8.2% |--| rotate_psi: 4524.712 4524.712 14.2% |-----| Density: 64.391 0.017 0.0% | Atomic density matrices: 8.608 8.608 0.0% | Mix: 2.642 2.642 0.0% | Multipole moments: 0.729 0.729 0.0% | Pseudo density: 52.395 52.383 0.2% | Symmetrize density: 0.012 0.012 0.0% | Hamiltonian: 308.249 0.074 0.0% | Atomic: 39.618 0.487 0.0% | XC Correction: 39.131 39.131 0.1% | Calculate atomic Hamiltonians: 4.565 4.565 0.0% | Communicate: 128.143 128.143 0.4% | Hartree integrate/restrict: 2.880 2.880 0.0% | Poisson: 82.493 31.114 0.1% | Communicate bwd 0: 9.275 9.275 0.0% | Communicate bwd 1: 10.658 10.658 0.0% | Communicate fwd 0: 8.607 8.607 0.0% | Communicate fwd 1: 11.101 11.101 0.0% | fft: 5.457 5.457 0.0% | fft2: 6.280 6.280 0.0% | XC 3D grid: 50.188 50.188 0.2% | vbar: 0.289 0.289 0.0% | Orthonormalize: 130.251 0.030 0.0% | calc_s_matrix: 22.971 22.971 0.1% | inverse-cholesky: 58.593 58.593 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 48.654 48.654 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1043.988 1043.988 3.3% || ------------------------------------------------------------------- Total: 31876.517 100.0% Memory usage: 503.85 MiB Date: Tue Aug 22 22:57:03 2023