___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node437.cluster Date: Wed Dec 8 12:08:07 2021 Arch: x86_64 Pid: 38658 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: -2860173.913566 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.66 MiB Calculator: 226.92 MiB Density: 6.14 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: 219.50 MiB Arrays psit_nG: 144.14 MiB Eigensolver: 74.30 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: 410 Bands to converge: occupied states only Number of valence electrons: 676 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 410 bands from LCAO basis set O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203323 -0.000957 20.179068 ( 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 -0.005336 -0.020674 23.363526 ( 0.0000, 0.0000, 0.0000) 9 O 3.200195 -0.002489 22.723984 ( 0.0000, 0.0000, 0.0000) 10 O 1.249557 1.549826 21.416577 ( 0.0000, 0.0000, 0.0000) 11 O 5.155851 1.550751 21.413828 ( 0.0000, 0.0000, 0.0000) 12 O -0.010255 0.005366 25.767526 ( 0.0000, 0.0000, 0.0000) 13 O 4.412519 1.556959 24.616333 ( 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 3.202666 3.107579 20.181016 ( 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 -0.004159 3.108946 23.353428 ( 0.0000, 0.0000, 0.0000) 23 O 3.200172 3.107375 22.716737 ( 0.0000, 0.0000, 0.0000) 24 O 1.250069 4.664564 21.414467 ( 0.0000, 0.0000, 0.0000) 25 O 5.156145 4.663402 21.412006 ( 0.0000, 0.0000, 0.0000) 26 O -0.005443 3.106808 25.823279 ( 0.0000, 0.0000, 0.0000) 27 O 4.412425 4.652383 24.627726 ( 0.0000, 0.0000, 0.0000) 28 O 1.961543 4.654338 24.615901 ( 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 3.205684 6.217067 20.176803 ( 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 -0.006951 6.227946 23.364140 ( 0.0000, 0.0000, 0.0000) 38 O 3.201011 6.216581 22.725492 ( 0.0000, 0.0000, 0.0000) 39 O 1.250377 7.768559 21.413413 ( 0.0000, 0.0000, 0.0000) 40 O 5.155995 7.769749 21.410786 ( 0.0000, 0.0000, 0.0000) 41 O 4.406832 7.771004 24.653772 ( 0.0000, 0.0000, 0.0000) 42 O 1.966327 7.768933 24.639060 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005364 -0.003187 21.416134 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203981 1.551902 21.456466 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184824 0.000398 24.837936 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012522 1.570441 24.674308 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005439 3.107532 21.409094 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204572 4.664234 21.455939 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185302 3.105439 24.835075 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004984 6.216877 21.416657 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204687 7.769861 21.457313 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186220 6.213233 24.842379 ( 0.0000, 0.0000, 0.0000) 68 O 3.189293 6.184752 26.541873 ( 0.0000, 0.0000, 0.0000) 69 O 3.185107 3.084197 26.532773 ( 0.0000, 0.0000, 0.0000) 70 O 3.186080 0.037111 26.536906 ( 0.0000, 0.0000, 0.0000) 71 O 1.959641 1.555532 24.610564 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.012499 7.770322 24.681742 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.011924 4.640119 24.676949 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:10:10 +0.44 +inf -688.255535 3 1 iter: 2 12:11:13 +1.72 -1.02 -1946.412077 37 1 iter: 3 12:12:16 +0.18 -0.63 -579.762106 37 1 iter: 4 12:13:18 +1.12 -1.12 -644.605917 35 1 iter: 5 12:14:21 +1.11 -1.09 -630.271737 32 1 iter: 6 12:15:24 +0.51 -1.16 -597.109161 37 1 iter: 7 12:16:26 -0.30 -1.25 -551.494391 36 1 iter: 8 12:17:29 -0.90 -1.30 -545.662189 37 1 iter: 9 12:18:32 -0.58 -1.35 -549.195688 33 1 iter: 10 12:19:34 -0.95 -1.37 -537.484958 4 1 iter: 11 12:20:37 -1.16 -1.45 -540.109660 4 1 iter: 12 12:21:40 -1.18 -1.43 -536.304747 33 1 iter: 13 12:22:42 -1.58 -1.50 -532.876229 3 1 iter: 14 12:23:45 -1.81 -1.58 -532.773368 4 1 iter: 15 12:24:47 -1.87 -1.58 -532.437884 3 1 iter: 16 12:25:50 -1.88 -1.64 -531.911289 4 1 iter: 17 12:26:53 -1.97 -1.79 -531.822935 4 1 iter: 18 12:27:55 -2.13 -1.88 -535.180047 3 1 iter: 19 12:28:57 -1.96 -1.72 -540.629886 35 1 iter: 20 12:30:00 -2.16 -1.65 -532.191542 4 1 iter: 21 12:31:03 -2.68 -2.08 -533.093602 4 1 iter: 22 12:32:06 -2.72 -1.97 -531.869514 3 1 iter: 23 12:33:08 -2.78 -2.31 -531.836635 3 1 iter: 24 12:34:11 -3.12 -2.24 -531.555789 4 1 iter: 25 12:35:14 -3.43 -2.47 -531.533458 3 1 iter: 26 12:36:16 -3.33 -2.52 -531.491055 3 1 iter: 27 12:37:19 -3.57 -2.53 -531.474688 3 1 iter: 28 12:38:21 -3.62 -2.73 -531.528600 3 1 iter: 29 12:39:24 -4.20 -2.60 -531.479113 2 1 iter: 30 12:40:27 -4.24 -2.76 -531.473074 3 1 iter: 31 12:41:29 -4.16 -2.78 -531.484720 3 1 iter: 32 12:42:31 -4.21 -2.81 -531.498884 3 1 iter: 33 12:43:34 -3.96 -2.75 -531.451451 3 1 iter: 34 12:44:37 -4.26 -3.26 -531.459687 3 1 iter: 35 12:45:39 -4.30 -3.25 -531.462040 3 1 iter: 36 12:46:42 -4.87 -2.97 -531.455184 3 1 iter: 37 12:47:44 -5.19 -3.40 -531.457772 3 1 iter: 38 12:48:47 -5.38 -3.38 -531.457070 3 1 iter: 39 12:49:49 -5.55 -3.50 -531.453616 2 1 iter: 40 12:50:52 -5.67 -3.40 -531.455627 2 1 iter: 41 12:51:55 -5.20 -3.48 -531.455112 3 1 iter: 42 12:52:57 -5.45 -3.91 -531.453734 2 1 iter: 43 12:54:00 -5.48 -3.48 -531.454759 2 1 iter: 44 12:55:02 -6.20 -4.12 -531.455099 2 1 iter: 45 12:56:05 -6.54 -4.15 -531.455175 2 1 iter: 46 12:57:08 -6.98 -4.10 -531.454986 2 1 iter: 47 12:58:10 -6.45 -4.24 -531.456104 3 1 iter: 48 12:59:13 -6.46 -4.12 -531.453759 3 1 iter: 49 13:00:16 -6.54 -3.92 -531.455392 3 1 iter: 50 13:01:18 -7.20 -4.41 -531.455114 2 1 iter: 51 13:02:21 -7.68 -4.67 -531.455259 2 1 Converged after 51 iterations. Dipole moment: (-54.093882, -49.418870, -0.221370) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +418.020907 Potential: -580.540415 External: +0.000000 XC: -392.043417 Entropy (-ST): -1.890891 Local: +24.053111 -------------------------- Free energy: -532.400705 Extrapolated: -531.455259 Dipole-layer corrected work functions: 5.686327, 6.357946 eV Fermi level: -6.02214 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.10055 0.45772 0 337 -6.04428 0.37010 0 338 -6.01652 0.32397 0 339 -5.96560 0.24153 1 336 -6.06916 0.41030 1 337 -6.03982 0.36273 1 338 -6.02724 0.34183 1 339 -6.01462 0.32082 No gap Forces in eV/Ang: 0 O 0.00105 -0.01138 -0.34123 1 O -0.00156 0.00427 0.49786 2 O -0.45726 0.00004 -0.66010 3 O 0.45657 0.00011 -0.66069 4 O -0.00509 -0.00911 -0.00380 5 O 0.01981 0.03929 0.28238 6 O -0.02910 0.00112 -0.03052 7 O 0.03258 0.00051 -0.01777 8 O -0.00644 -0.42372 0.50591 9 O -0.00616 -0.04704 0.10044 10 O -0.08965 -0.00620 0.08529 11 O 0.07867 -0.00505 0.08791 12 O -0.00254 -1.02323 0.08553 13 O 0.20508 0.02035 0.20351 14 O 0.00100 0.01453 -0.34277 15 O -0.00116 -0.00342 0.49801 16 O -0.45792 -0.00089 -0.65952 17 O 0.45717 -0.00108 -0.66017 18 O -0.00695 0.00664 0.00713 19 O 0.01999 -0.05492 0.26125 20 O -0.04071 -0.00741 -0.03215 21 O 0.04454 -0.00503 -0.01768 22 O -0.00392 0.68737 0.75589 23 O -0.00992 0.05552 0.09610 24 O -0.10798 0.03017 0.03433 25 O 0.09593 0.03156 0.02639 26 O -0.01569 1.18743 -0.32662 27 O 0.78582 0.45861 0.19147 28 O -0.73871 0.43535 0.20565 29 O 0.00156 -0.00315 -0.34017 30 O -0.00262 -0.00101 0.49347 31 O -0.45881 0.00090 -0.65974 32 O 0.45802 0.00107 -0.66042 33 O -0.01702 0.00057 0.01532 34 O 0.01883 0.00659 0.25856 35 O -0.03912 0.00414 -0.03679 36 O 0.04324 0.00246 -0.02139 37 O -0.01025 -0.04459 2.35349 38 O -0.00630 -0.00377 0.15875 39 O -0.09967 -0.03220 0.04418 40 O 0.09024 -0.03237 0.03738 41 O 0.73049 -0.45792 0.20937 42 O -0.68444 -0.44564 0.19623 43 O -0.00029 0.00184 1.41275 44 O -0.00037 -0.00156 1.41026 45 O -0.00014 0.00043 1.40634 46 Ru 0.00064 -0.00016 1.61414 47 Ru 0.00208 0.00174 -2.37823 48 Ru 0.00613 -0.00423 0.39955 49 Ru -0.01081 -0.01798 -0.34037 50 Ru -0.00963 -0.17792 -0.50337 51 Ru -0.00377 -0.00620 -0.08187 52 Ru 0.00599 0.63693 -0.07550 53 Ru 0.03201 -0.38796 -0.42260 54 Ru 0.00067 -0.00015 1.61459 55 Ru 0.00231 0.00886 -2.37464 56 Ru 0.00463 -0.00461 0.40650 57 Ru -0.01089 0.01558 -0.22964 58 Ru -0.01119 0.15800 -0.55195 59 Ru -0.00885 0.02279 -0.01241 60 Ru 0.00145 -0.68896 -0.10634 61 Ru 0.00063 0.00050 1.62205 62 Ru 0.00243 -0.01049 -2.37781 63 Ru 0.01085 0.00464 0.37038 64 Ru -0.01178 0.00410 -0.22369 65 Ru 0.00522 -0.03959 -1.05715 66 Ru -0.00778 -0.02199 -0.01850 67 Ru -0.01777 0.02714 -0.71709 68 O 0.00995 -0.02424 0.56752 69 O 0.00102 0.07127 0.11126 70 O 0.00587 -0.07163 0.10474 71 O -0.21570 0.03388 0.19429 72 Ti 0.08763 3.44997 -1.33325 73 Ti 0.06580 -3.45937 -1.34646 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203268 -0.001056 20.179027 ( 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 -0.005406 -0.025239 23.368976 ( 0.0000, 0.0000, 0.0000) 9 O 3.200128 -0.002996 22.725066 ( 0.0000, 0.0000, 0.0000) 10 O 1.248591 1.549759 21.417496 ( 0.0000, 0.0000, 0.0000) 11 O 5.156699 1.550697 21.414775 ( 0.0000, 0.0000, 0.0000) 12 O -0.010282 -0.005658 25.768447 ( 0.0000, 0.0000, 0.0000) 13 O 4.414728 1.557178 24.618526 ( 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 3.202591 3.107651 20.181092 ( 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 -0.004201 3.116351 23.361571 ( 0.0000, 0.0000, 0.0000) 23 O 3.200065 3.107973 22.717772 ( 0.0000, 0.0000, 0.0000) 24 O 1.248906 4.664889 21.414837 ( 0.0000, 0.0000, 0.0000) 25 O 5.157179 4.663742 21.412290 ( 0.0000, 0.0000, 0.0000) 26 O -0.005612 3.119601 25.819760 ( 0.0000, 0.0000, 0.0000) 27 O 4.420891 4.657324 24.629789 ( 0.0000, 0.0000, 0.0000) 28 O 1.953584 4.659029 24.618117 ( 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 3.205501 6.217073 20.176968 ( 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 -0.007061 6.227465 23.389496 ( 0.0000, 0.0000, 0.0000) 38 O 3.200943 6.216540 22.727203 ( 0.0000, 0.0000, 0.0000) 39 O 1.249303 7.768212 21.413889 ( 0.0000, 0.0000, 0.0000) 40 O 5.156967 7.769400 21.411188 ( 0.0000, 0.0000, 0.0000) 41 O 4.414702 7.766071 24.656028 ( 0.0000, 0.0000, 0.0000) 42 O 1.958953 7.764132 24.641174 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005260 -0.005104 21.410710 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203940 1.551835 21.455584 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.184888 0.007260 24.837123 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.012177 1.566262 24.669755 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005319 3.109234 21.403147 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204476 4.664479 21.455806 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185318 3.098016 24.833929 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.005040 6.216451 21.405268 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204604 7.769624 21.457113 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186029 6.213525 24.834654 ( 0.0000, 0.0000, 0.0000) 68 O 3.189400 6.184490 26.547987 ( 0.0000, 0.0000, 0.0000) 69 O 3.185118 3.084964 26.533971 ( 0.0000, 0.0000, 0.0000) 70 O 3.186143 0.036339 26.538035 ( 0.0000, 0.0000, 0.0000) 71 O 1.957317 1.555897 24.612658 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.011555 7.807491 24.667378 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.011215 4.602849 24.662442 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:04:40 -1.78 +inf -532.267293 4 1 iter: 2 13:05:43 -1.91 -2.39 -556.820838 37 1 iter: 3 13:06:46 -2.26 -1.46 -532.178542 4 1 iter: 4 13:07:49 -2.82 -2.35 -531.995995 4 1 iter: 5 13:08:51 -3.53 -2.63 -531.926104 3 1 iter: 6 13:09:54 -3.89 -2.88 -531.920321 2 1 iter: 7 13:10:57 -3.48 -2.77 -531.898218 3 1 iter: 8 13:12:00 -3.72 -2.99 -532.010430 3 1 iter: 9 13:13:02 -4.17 -2.59 -531.905941 3 1 iter: 10 13:14:05 -4.23 -3.12 -531.941903 3 1 iter: 11 13:15:08 -4.37 -2.83 -531.899358 3 1 iter: 12 13:16:11 -4.48 -3.19 -531.899036 3 1 iter: 13 13:17:14 -4.91 -3.12 -531.899829 2 1 iter: 14 13:18:16 -4.91 -3.46 -531.897561 2 1 iter: 15 13:19:19 -4.94 -3.43 -531.896732 2 1 iter: 16 13:20:21 -5.09 -3.33 -531.902489 3 1 iter: 17 13:21:24 -5.43 -3.59 -531.901579 3 1 iter: 18 13:22:27 -5.82 -3.47 -531.899141 3 1 iter: 19 13:23:30 -5.94 -3.95 -531.899633 2 1 iter: 20 13:24:32 -6.23 -3.96 -531.900103 2 1 iter: 21 13:25:35 -6.29 -3.93 -531.899449 2 1 iter: 22 13:26:38 -6.28 -4.05 -531.900082 2 1 iter: 23 13:27:40 -6.33 -4.13 -531.900232 2 1 iter: 24 13:28:43 -6.23 -3.83 -531.897193 2 1 iter: 25 13:29:46 -6.28 -3.69 -531.899439 2 1 iter: 26 13:30:49 -6.46 -4.33 -531.899078 2 1 iter: 27 13:31:51 -6.75 -4.43 -531.899082 2 1 iter: 28 13:32:54 -7.06 -4.63 -531.899005 2 1 iter: 29 13:33:57 -7.42 -4.41 -531.899150 2 1 Converged after 29 iterations. Dipole moment: (-54.141625, -48.247281, -0.240971) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.263099 Potential: -581.813167 External: +0.000000 XC: -392.552947 Entropy (-ST): -1.875189 Local: +24.141460 -------------------------- Free energy: -532.836744 Extrapolated: -531.899150 Dipole-layer corrected work functions: 5.684647, 6.415731 eV Fermi level: -6.05019 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.12888 0.45810 0 337 -6.07591 0.37596 0 338 -6.03480 0.30773 0 339 -5.99448 0.24281 1 336 -6.09324 0.40399 1 337 -6.06820 0.36327 1 338 -6.05882 0.34770 1 339 -6.04485 0.32445 No gap Forces in eV/Ang: 0 O 0.00106 -0.00941 -0.33883 1 O -0.00157 0.00446 0.50477 2 O -0.45593 0.00007 -0.65588 3 O 0.45527 0.00015 -0.65652 4 O -0.00481 -0.01106 -0.00688 5 O 0.01985 0.02085 0.27518 6 O -0.03044 0.00113 -0.02797 7 O 0.03392 0.00054 -0.01543 8 O -0.00711 -0.39000 0.30402 9 O -0.00612 -0.04898 0.10256 10 O -0.09963 -0.00225 0.06179 11 O 0.08107 -0.00194 0.06115 12 O 0.00153 -0.72947 0.37658 13 O 0.21309 0.00456 0.17706 14 O 0.00103 0.01057 -0.33873 15 O -0.00115 -0.00362 0.50499 16 O -0.45530 0.00004 -0.65590 17 O 0.45450 -0.00013 -0.65657 18 O -0.00689 0.00818 0.00401 19 O 0.01991 -0.03774 0.24432 20 O -0.03879 -0.00709 -0.02980 21 O 0.04262 -0.00475 -0.01555 22 O -0.01874 0.58309 0.44523 23 O -0.00961 0.05547 0.09665 24 O -0.07756 0.02646 -0.00634 25 O 0.05849 0.02772 -0.01883 26 O -0.02942 0.85060 -0.04508 27 O 0.49494 0.37984 0.21077 28 O -0.44435 0.37053 0.20978 29 O 0.00155 -0.00349 -0.33885 30 O -0.00262 -0.00089 0.50033 31 O -0.45588 -0.00001 -0.65614 32 O 0.45503 0.00014 -0.65684 33 O -0.01606 0.00028 0.01072 34 O 0.01973 0.00014 0.26716 35 O -0.03694 0.00389 -0.03449 36 O 0.04106 0.00224 -0.01935 37 O 0.01958 -0.04740 1.87823 38 O -0.00698 -0.00435 0.14634 39 O -0.07190 -0.03585 0.00503 40 O 0.05521 -0.03622 -0.00593 41 O 0.47966 -0.36420 0.21426 42 O -0.41406 -0.37884 0.20394 43 O -0.00028 0.00216 1.41262 44 O -0.00036 -0.00189 1.41002 45 O -0.00017 0.00039 1.40597 46 Ru 0.00060 -0.00027 1.61386 47 Ru 0.00207 0.00183 -2.37291 48 Ru 0.00604 -0.00586 0.39245 49 Ru -0.01046 -0.01817 -0.35048 50 Ru -0.01021 -0.09403 -0.49199 51 Ru -0.00570 -0.00566 -0.04731 52 Ru 0.01533 0.28817 0.01635 53 Ru 0.02295 -0.24162 -0.32229 54 Ru 0.00063 -0.00022 1.61417 55 Ru 0.00236 0.00804 -2.36896 56 Ru 0.00448 -0.00292 0.39992 57 Ru -0.01074 -0.00298 -0.26577 58 Ru -0.01179 0.08287 -0.48073 59 Ru -0.00811 0.01240 0.02347 60 Ru 0.01014 -0.30226 0.00037 61 Ru 0.00059 0.00066 1.61997 62 Ru 0.00249 -0.00977 -2.37242 63 Ru 0.01055 0.00444 0.36567 64 Ru -0.01158 0.02665 -0.25824 65 Ru -0.00531 -0.01673 -0.46616 66 Ru -0.00702 -0.01038 0.01434 67 Ru 0.00181 -0.01102 -0.08397 68 O 0.00499 -0.01899 -0.01891 69 O 0.00271 0.07825 0.00307 70 O 0.00812 -0.07576 0.02146 71 O -0.22420 0.01673 0.17401 72 Ti 0.02155 2.93831 -1.48220 73 Ti 0.02993 -3.16035 -1.44939 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203213 -0.001183 20.178948 ( 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 -0.005488 -0.029725 23.372460 ( 0.0000, 0.0000, 0.0000) 9 O 3.200058 -0.003560 22.726247 ( 0.0000, 0.0000, 0.0000) 10 O 1.247444 1.549733 21.418205 ( 0.0000, 0.0000, 0.0000) 11 O 5.157632 1.550675 21.415476 ( 0.0000, 0.0000, 0.0000) 12 O -0.010264 -0.014031 25.772804 ( 0.0000, 0.0000, 0.0000) 13 O 4.417181 1.557229 24.620562 ( 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 3.202511 3.107745 20.181138 ( 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 -0.004418 3.123054 23.366671 ( 0.0000, 0.0000, 0.0000) 23 O 3.199954 3.108612 22.718884 ( 0.0000, 0.0000, 0.0000) 24 O 1.248016 4.665193 21.414761 ( 0.0000, 0.0000, 0.0000) 25 O 5.157849 4.664061 21.412070 ( 0.0000, 0.0000, 0.0000) 26 O -0.005952 3.129364 25.819263 ( 0.0000, 0.0000, 0.0000) 27 O 4.426565 4.661690 24.632217 ( 0.0000, 0.0000, 0.0000) 28 O 1.948493 4.663288 24.620531 ( 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 3.205316 6.217076 20.177091 ( 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 -0.006834 6.226920 23.411076 ( 0.0000, 0.0000, 0.0000) 38 O 3.200863 6.216490 22.728886 ( 0.0000, 0.0000, 0.0000) 39 O 1.248478 7.767800 21.413943 ( 0.0000, 0.0000, 0.0000) 40 O 5.157600 7.768983 21.411117 ( 0.0000, 0.0000, 0.0000) 41 O 4.420203 7.761886 24.658494 ( 0.0000, 0.0000, 0.0000) 42 O 1.954209 7.759777 24.643521 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.005143 -0.006179 21.405049 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203875 1.551770 21.455042 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185066 0.010549 24.837318 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011914 1.563492 24.666054 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005183 3.110182 21.397620 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204383 4.664621 21.456079 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185435 3.094567 24.833942 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004978 6.216260 21.399949 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204523 7.769505 21.457281 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186051 6.213395 24.833737 ( 0.0000, 0.0000, 0.0000) 68 O 3.189457 6.184272 26.547724 ( 0.0000, 0.0000, 0.0000) 69 O 3.185149 3.085866 26.533998 ( 0.0000, 0.0000, 0.0000) 70 O 3.186237 0.035466 26.538275 ( 0.0000, 0.0000, 0.0000) 71 O 1.954736 1.556089 24.614659 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.011312 7.841270 24.650307 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.010873 4.566498 24.645753 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:36:16 -1.89 +inf -533.265206 3 1 iter: 2 13:37:19 -1.48 -2.16 -599.900628 35 1 iter: 3 13:38:21 -1.76 -1.24 -533.197203 35 1 iter: 4 13:39:24 -2.41 -2.12 -532.530156 4 1 iter: 5 13:40:27 -3.19 -2.46 -532.364187 4 1 iter: 6 13:41:29 -3.71 -2.71 -532.298644 3 1 iter: 7 13:42:32 -4.11 -2.80 -532.286463 3 1 iter: 8 13:43:35 -3.78 -2.80 -532.462502 3 1 iter: 9 13:44:38 -3.87 -2.33 -532.862894 2 1 iter: 10 13:45:40 -4.19 -2.12 -532.923077 3 1 iter: 11 13:46:43 -3.77 -2.10 -532.416646 3 1 iter: 12 13:47:46 -3.88 -2.35 -532.465289 3 1 iter: 13 13:48:49 -3.55 -2.32 -532.234162 3 1 iter: 14 13:49:51 -4.12 -3.04 -532.228348 2 1 iter: 15 13:50:54 -4.29 -3.31 -532.242616 3 1 iter: 16 13:51:57 -4.62 -3.10 -532.230902 3 1 iter: 17 13:52:59 -4.67 -3.41 -532.231241 3 1 iter: 18 13:54:02 -4.91 -3.03 -532.236432 3 1 iter: 19 13:55:05 -4.84 -3.17 -532.232141 3 1 iter: 20 13:56:08 -4.74 -3.30 -532.238518 2 1 iter: 21 13:57:10 -5.28 -3.39 -532.235578 2 1 iter: 22 13:58:13 -5.35 -3.58 -532.236716 2 1 iter: 23 13:59:16 -5.33 -3.58 -532.230500 3 1 iter: 24 14:00:18 -6.15 -3.80 -532.232330 2 1 iter: 25 14:01:21 -6.35 -4.21 -532.231966 2 1 iter: 26 14:02:24 -6.43 -4.15 -532.233199 2 1 iter: 27 14:03:27 -6.80 -3.83 -532.232179 2 1 iter: 28 14:04:29 -6.90 -4.33 -532.232435 2 1 iter: 29 14:05:32 -7.09 -4.35 -532.231905 2 1 iter: 30 14:06:34 -7.15 -4.42 -532.232587 2 1 iter: 31 14:07:37 -7.10 -4.48 -532.231924 2 1 iter: 32 14:08:40 -7.54 -4.54 -532.232301 2 1 Converged after 32 iterations. Dipole moment: (-54.137267, -47.080455, -0.254845) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.839494 Potential: -584.141189 External: +0.000000 XC: -393.173507 Entropy (-ST): -1.864705 Local: +24.175254 -------------------------- Free energy: -533.164653 Extrapolated: -532.232301 Dipole-layer corrected work functions: 5.684029, 6.457208 eV Fermi level: -6.07062 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.14965 0.45860 0 337 -6.09554 0.37465 0 338 -6.04930 0.29793 0 339 -6.01600 0.24450 1 336 -6.11333 0.40345 1 337 -6.08969 0.36502 1 338 -6.08060 0.34995 1 339 -6.06643 0.32636 No gap Forces in eV/Ang: 0 O 0.00104 -0.00634 -0.33264 1 O -0.00157 0.00389 0.50583 2 O -0.45603 0.00008 -0.65487 3 O 0.45542 0.00015 -0.65553 4 O -0.00451 -0.01169 -0.00450 5 O 0.01975 0.01211 0.24523 6 O -0.03285 0.00119 -0.02557 7 O 0.03631 0.00059 -0.01325 8 O -0.00815 -0.21496 0.03017 9 O -0.00518 -0.04576 0.09600 10 O -0.09640 0.00127 0.04660 11 O 0.07445 0.00011 0.04360 12 O 0.02316 -0.41080 0.59185 13 O 0.20932 0.00096 0.15875 14 O 0.00104 0.00617 -0.33126 15 O -0.00114 -0.00298 0.50598 16 O -0.45439 0.00087 -0.65533 17 O 0.45359 0.00071 -0.65601 18 O -0.00676 0.00878 0.00617 19 O 0.01972 -0.03023 0.20849 20 O -0.03825 -0.00686 -0.02784 21 O 0.04207 -0.00458 -0.01384 22 O -0.01758 0.35774 0.11549 23 O -0.00850 0.04898 0.08729 24 O -0.05241 0.02347 -0.02427 25 O 0.03175 0.02480 -0.03825 26 O -0.04391 0.51628 0.22140 27 O 0.24667 0.32533 0.20193 28 O -0.19309 0.32107 0.19745 29 O 0.00155 -0.00379 -0.33182 30 O -0.00257 -0.00086 0.50148 31 O -0.45474 -0.00083 -0.65561 32 O 0.45387 -0.00069 -0.65630 33 O -0.01478 0.00006 0.01150 34 O 0.01985 -0.00451 0.27172 35 O -0.03618 0.00363 -0.03251 36 O 0.04031 0.00207 -0.01765 37 O -0.01936 -0.04585 1.48063 38 O -0.00576 -0.00393 0.10272 39 O -0.04836 -0.03633 -0.01278 40 O 0.02963 -0.03731 -0.02497 41 O 0.27492 -0.28834 0.19298 42 O -0.22125 -0.30815 0.21250 43 O -0.00027 0.00182 1.41355 44 O -0.00035 -0.00149 1.41095 45 O -0.00017 0.00029 1.40701 46 Ru 0.00057 -0.00054 1.61072 47 Ru 0.00202 0.00190 -2.37312 48 Ru 0.00601 -0.00736 0.38869 49 Ru -0.01022 -0.01703 -0.35783 50 Ru -0.01128 -0.03802 -0.47556 51 Ru -0.00755 -0.00476 -0.01389 52 Ru 0.01690 0.07266 0.04205 53 Ru 0.01702 -0.18213 -0.15527 54 Ru 0.00060 -0.00006 1.61092 55 Ru 0.00235 0.00749 -2.36980 56 Ru 0.00440 -0.00146 0.39689 57 Ru -0.01060 -0.00557 -0.28854 58 Ru -0.01264 0.03319 -0.43947 59 Ru -0.00888 0.01978 0.04938 60 Ru 0.01332 -0.06822 0.02350 61 Ru 0.00056 0.00075 1.61437 62 Ru 0.00248 -0.00929 -2.37340 63 Ru 0.01023 0.00430 0.36542 64 Ru -0.01141 0.03088 -0.28086 65 Ru -0.01018 -0.00267 -0.05516 66 Ru -0.00815 -0.01806 0.04063 67 Ru 0.01289 -0.02351 0.07409 68 O 0.00367 -0.01513 -0.13995 69 O 0.00081 0.07624 -0.01703 70 O 0.00987 -0.07294 0.00086 71 O -0.20346 0.00780 0.15078 72 Ti 0.02915 2.42740 -1.42445 73 Ti 0.04833 -2.45645 -1.31822 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203149 -0.001346 20.178892 ( 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 -0.005604 -0.032621 23.372898 ( 0.0000, 0.0000, 0.0000) 9 O 3.199986 -0.004202 22.727598 ( 0.0000, 0.0000, 0.0000) 10 O 1.246096 1.549749 21.418888 ( 0.0000, 0.0000, 0.0000) 11 O 5.158677 1.550674 21.416119 ( 0.0000, 0.0000, 0.0000) 12 O -0.009916 -0.019973 25.780970 ( 0.0000, 0.0000, 0.0000) 13 O 4.420134 1.557266 24.622837 ( 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 3.202415 3.107868 20.181234 ( 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 -0.004641 3.128034 23.368438 ( 0.0000, 0.0000, 0.0000) 23 O 3.199835 3.109299 22.720111 ( 0.0000, 0.0000, 0.0000) 24 O 1.247251 4.665529 21.414464 ( 0.0000, 0.0000, 0.0000) 25 O 5.158331 4.664416 21.411580 ( 0.0000, 0.0000, 0.0000) 26 O -0.006569 3.136858 25.822250 ( 0.0000, 0.0000, 0.0000) 27 O 4.430258 4.666375 24.635039 ( 0.0000, 0.0000, 0.0000) 28 O 1.945557 4.667895 24.623312 ( 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 3.205106 6.217077 20.177263 ( 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 -0.007207 6.226276 23.432414 ( 0.0000, 0.0000, 0.0000) 38 O 3.200784 6.216436 22.730312 ( 0.0000, 0.0000, 0.0000) 39 O 1.247773 7.767290 21.413807 ( 0.0000, 0.0000, 0.0000) 40 O 5.158049 7.768459 21.410813 ( 0.0000, 0.0000, 0.0000) 41 O 4.424282 7.757727 24.661199 ( 0.0000, 0.0000, 0.0000) 42 O 1.950843 7.755376 24.646535 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004982 -0.006793 21.398300 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203768 1.551703 21.454827 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185291 0.011911 24.837790 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011664 1.560731 24.663883 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.005004 3.110720 21.391312 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204255 4.664929 21.456750 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185613 3.093226 24.834122 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004846 6.216200 21.398661 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204404 7.769220 21.457834 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186214 6.213111 24.833903 ( 0.0000, 0.0000, 0.0000) 68 O 3.189516 6.184053 26.546588 ( 0.0000, 0.0000, 0.0000) 69 O 3.185155 3.086933 26.533916 ( 0.0000, 0.0000, 0.0000) 70 O 3.186375 0.034442 26.538404 ( 0.0000, 0.0000, 0.0000) 71 O 1.951888 1.556218 24.616805 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.010777 7.875968 24.630415 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.010104 4.531984 24.627379 ( 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 14:10:59 -1.90 +inf -532.778476 4 1 iter: 2 14:12:02 -2.23 -2.51 -542.939018 4 1 iter: 3 14:13:04 -2.41 -1.60 -533.687982 4 1 iter: 4 14:14:07 -3.11 -2.07 -532.584379 4 1 iter: 5 14:15:10 -3.56 -2.81 -532.576690 3 1 iter: 6 14:16:13 -3.94 -2.76 -532.514782 3 1 iter: 7 14:17:16 -4.34 -2.88 -532.515995 2 1 iter: 8 14:18:18 -4.63 -2.79 -532.499242 3 1 iter: 9 14:19:21 -4.28 -3.01 -532.510222 3 1 iter: 10 14:20:24 -4.72 -2.96 -532.498449 3 1 iter: 11 14:21:27 -4.76 -3.27 -532.491750 3 1 iter: 12 14:22:29 -4.59 -3.41 -532.497427 2 1 iter: 13 14:23:32 -4.78 -3.37 -532.488306 3 1 iter: 14 14:24:34 -5.25 -3.27 -532.492272 3 1 iter: 15 14:25:37 -5.24 -3.79 -532.494632 2 1 iter: 16 14:26:40 -5.40 -3.42 -532.491717 3 1 iter: 17 14:27:42 -5.57 -3.50 -532.491392 3 1 iter: 18 14:28:45 -5.93 -4.09 -532.491652 2 1 iter: 19 14:29:48 -6.29 -4.16 -532.489701 2 1 iter: 20 14:30:50 -6.55 -3.97 -532.491652 2 1 iter: 21 14:31:53 -6.37 -4.20 -532.491640 2 1 iter: 22 14:32:55 -6.69 -4.10 -532.490682 2 1 iter: 23 14:33:58 -6.59 -3.87 -532.491255 2 1 iter: 24 14:35:00 -6.73 -4.29 -532.491162 2 1 iter: 25 14:36:04 -6.69 -4.54 -532.490633 2 1 iter: 26 14:37:06 -7.26 -4.65 -532.491460 2 1 iter: 27 14:38:09 -7.28 -4.59 -532.490876 2 1 iter: 28 14:39:12 -7.59 -4.90 -532.491184 2 1 Converged after 28 iterations. Dipole moment: (-54.116181, -46.124261, -0.270033) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.693219 Potential: -586.686745 External: +0.000000 XC: -393.769002 Entropy (-ST): -1.857236 Local: +24.199962 -------------------------- Free energy: -533.419802 Extrapolated: -532.491184 Dipole-layer corrected work functions: 5.683601, 6.502857 eV Fermi level: -6.09323 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.17260 0.45909 0 337 -6.11568 0.37060 0 338 -6.06903 0.29319 0 339 -6.03998 0.24662 1 336 -6.13715 0.40537 1 337 -6.11461 0.36884 1 338 -6.10304 0.34966 1 339 -6.08968 0.32742 No gap Forces in eV/Ang: 0 O 0.00103 -0.00400 -0.32754 1 O -0.00158 0.00331 0.50705 2 O -0.45532 0.00009 -0.65467 3 O 0.45474 0.00015 -0.65534 4 O -0.00449 -0.01069 0.00223 5 O 0.01967 0.00751 0.21196 6 O -0.03585 0.00123 -0.02391 7 O 0.03927 0.00062 -0.01183 8 O -0.01072 -0.01026 -0.18979 9 O -0.00436 -0.04100 0.09103 10 O -0.07631 0.00371 0.02180 11 O 0.05420 0.00096 0.01812 12 O 0.03688 -0.17632 0.73758 13 O 0.18513 -0.00415 0.15156 14 O 0.00105 0.00243 -0.32547 15 O -0.00112 -0.00220 0.50724 16 O -0.45295 0.00135 -0.65534 17 O 0.45214 0.00118 -0.65603 18 O -0.00692 0.00806 0.01215 19 O 0.01951 -0.02696 0.17136 20 O -0.03859 -0.00672 -0.02679 21 O 0.04237 -0.00452 -0.01311 22 O -0.01069 0.10964 -0.16391 23 O -0.00729 0.04050 0.07937 24 O -0.03607 0.02209 -0.02981 25 O 0.01566 0.02339 -0.04413 26 O -0.03378 0.22579 0.40699 27 O 0.07740 0.28089 0.17110 28 O -0.04825 0.28321 0.18612 29 O 0.00152 -0.00361 -0.32559 30 O -0.00251 -0.00090 0.50291 31 O -0.45312 -0.00134 -0.65566 32 O 0.45225 -0.00119 -0.65636 33 O -0.01389 -0.00016 0.01225 34 O 0.02007 -0.00806 0.30130 35 O -0.03638 0.00346 -0.03148 36 O 0.04048 0.00201 -0.01691 37 O -0.01501 -0.05143 1.14246 38 O -0.00444 -0.00268 0.07074 39 O -0.03140 -0.03493 -0.01915 40 O 0.01245 -0.03619 -0.03181 41 O 0.13624 -0.23449 0.15733 42 O -0.09784 -0.23022 0.19676 43 O -0.00025 0.00160 1.41441 44 O -0.00033 -0.00118 1.41178 45 O -0.00015 0.00016 1.40839 46 Ru 0.00054 -0.00057 1.60862 47 Ru 0.00195 0.00194 -2.37302 48 Ru 0.00601 -0.00844 0.38676 49 Ru -0.00992 -0.01519 -0.36918 50 Ru -0.01250 0.00216 -0.46505 51 Ru -0.00958 -0.00432 0.01528 52 Ru 0.01961 -0.06549 0.05939 53 Ru 0.01296 -0.11016 0.01150 54 Ru 0.00057 -0.00009 1.60870 55 Ru 0.00229 0.00670 -2.37018 56 Ru 0.00433 -0.00038 0.39582 57 Ru -0.01043 0.00118 -0.30415 58 Ru -0.01346 0.00266 -0.40342 59 Ru -0.00956 0.02185 0.06177 60 Ru 0.01890 0.08355 0.04040 61 Ru 0.00055 0.00076 1.61019 62 Ru 0.00243 -0.00855 -2.37385 63 Ru 0.00988 0.00411 0.36693 64 Ru -0.01118 0.02414 -0.29643 65 Ru -0.01295 0.00576 0.21914 66 Ru -0.00902 -0.02076 0.05488 67 Ru 0.02571 -0.02419 0.17396 68 O 0.00317 -0.01034 -0.17639 69 O -0.00222 0.07224 -0.02553 70 O 0.01148 -0.06906 -0.00727 71 O -0.16153 0.00012 0.13375 72 Ti 0.03061 1.70045 -1.31184 73 Ti 0.03549 -1.73606 -1.28266 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203068 -0.001531 20.178933 ( 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 -0.005788 -0.033186 23.370482 ( 0.0000, 0.0000, 0.0000) 9 O 3.199907 -0.004929 22.729213 ( 0.0000, 0.0000, 0.0000) 10 O 1.244749 1.549799 21.419382 ( 0.0000, 0.0000, 0.0000) 11 O 5.159656 1.550679 21.416560 ( 0.0000, 0.0000, 0.0000) 12 O -0.009295 -0.024369 25.792919 ( 0.0000, 0.0000, 0.0000) 13 O 4.423423 1.557249 24.625621 ( 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 3.202293 3.108007 20.181452 ( 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 -0.004792 3.130648 23.366908 ( 0.0000, 0.0000, 0.0000) 23 O 3.199703 3.110029 22.721528 ( 0.0000, 0.0000, 0.0000) 24 O 1.246491 4.665935 21.414074 ( 0.0000, 0.0000, 0.0000) 25 O 5.158751 4.664845 21.410951 ( 0.0000, 0.0000, 0.0000) 26 O -0.007135 3.142339 25.828309 ( 0.0000, 0.0000, 0.0000) 27 O 4.432800 4.671670 24.638052 ( 0.0000, 0.0000, 0.0000) 28 O 1.943552 4.673179 24.626616 ( 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 3.204856 6.217076 20.177494 ( 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 -0.007567 6.225379 23.454664 ( 0.0000, 0.0000, 0.0000) 38 O 3.200705 6.216389 22.731652 ( 0.0000, 0.0000, 0.0000) 39 O 1.247103 7.766680 21.413602 ( 0.0000, 0.0000, 0.0000) 40 O 5.158406 7.767828 21.410398 ( 0.0000, 0.0000, 0.0000) 41 O 4.427696 7.753192 24.664021 ( 0.0000, 0.0000, 0.0000) 42 O 1.948069 7.750974 24.650019 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004764 -0.007079 21.389999 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203607 1.551624 21.454947 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.185606 0.012059 24.838526 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011399 1.558214 24.663539 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004768 3.111051 21.383879 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.204084 4.665346 21.457713 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.185914 3.093259 24.834475 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004654 6.216218 21.400273 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204243 7.768819 21.458681 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186591 6.212806 24.834831 ( 0.0000, 0.0000, 0.0000) 68 O 3.189589 6.183847 26.545386 ( 0.0000, 0.0000, 0.0000) 69 O 3.185115 3.088198 26.533821 ( 0.0000, 0.0000, 0.0000) 70 O 3.186570 0.033225 26.538553 ( 0.0000, 0.0000, 0.0000) 71 O 1.948995 1.556285 24.619266 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.010026 7.908725 24.607471 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.009347 4.499251 24.604890 ( 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 14:41:26 -1.88 +inf -532.896056 4 1 iter: 2 14:42:29 -2.55 -2.50 -535.146031 4 1 iter: 3 14:43:32 -2.65 -1.92 -534.463028 4 1 iter: 4 14:44:35 -3.08 -1.91 -532.772243 4 1 iter: 5 14:45:38 -3.78 -2.80 -532.739055 3 1 iter: 6 14:46:41 -4.17 -2.90 -532.708439 3 1 iter: 7 14:47:44 -4.35 -3.01 -532.701179 3 1 iter: 8 14:48:46 -4.57 -2.90 -532.697862 3 1 iter: 9 14:49:49 -4.92 -3.21 -532.699357 2 1 iter: 10 14:50:52 -4.62 -3.06 -532.698650 2 1 iter: 11 14:51:55 -4.75 -3.43 -532.700918 2 1 iter: 12 14:52:57 -4.78 -3.35 -532.698189 3 1 iter: 13 14:54:00 -4.88 -3.52 -532.710993 3 1 iter: 14 14:55:03 -4.94 -3.01 -532.696031 3 1 iter: 15 14:56:05 -5.47 -3.88 -532.697056 2 1 iter: 16 14:57:08 -5.55 -3.90 -532.694567 2 1 iter: 17 14:58:11 -5.96 -3.68 -532.698625 3 1 iter: 18 14:59:14 -6.04 -3.70 -532.696502 2 1 iter: 19 15:00:16 -6.29 -4.10 -532.696082 2 1 iter: 20 15:01:19 -6.55 -4.05 -532.696367 2 1 iter: 21 15:02:22 -6.71 -4.01 -532.696843 2 1 iter: 22 15:03:25 -6.66 -4.01 -532.696097 2 1 iter: 23 15:04:27 -6.71 -4.27 -532.696075 2 1 iter: 24 15:05:30 -7.11 -4.59 -532.696227 2 1 iter: 25 15:06:33 -6.82 -4.30 -532.695586 2 1 iter: 26 15:07:36 -7.45 -4.46 -532.695683 2 1 Converged after 26 iterations. Dipole moment: (-54.112917, -45.416165, -0.286548) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.365453 Potential: -589.057958 External: +0.000000 XC: -394.295104 Entropy (-ST): -1.852838 Local: +24.218344 -------------------------- Free energy: -533.622102 Extrapolated: -532.695683 Dipole-layer corrected work functions: 5.684035, 6.553396 eV Fermi level: -6.11872 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.19768 0.45850 0 337 -6.13852 0.36624 0 338 -6.09570 0.29514 0 339 -6.06654 0.24830 1 336 -6.16449 0.40832 1 337 -6.14238 0.37259 1 338 -6.12807 0.34891 1 339 -6.11555 0.32806 No gap Forces in eV/Ang: 0 O 0.00101 -0.00277 -0.32461 1 O -0.00158 0.00336 0.50892 2 O -0.45594 0.00005 -0.65468 3 O 0.45540 0.00011 -0.65536 4 O -0.00473 -0.00985 0.00953 5 O 0.01942 0.00474 0.15327 6 O -0.03881 0.00126 -0.02266 7 O 0.04215 0.00063 -0.01082 8 O -0.00933 0.24327 -0.44083 9 O -0.00304 -0.03321 0.08029 10 O -0.04391 0.00614 -0.01688 11 O 0.02461 0.00220 -0.02022 12 O 0.02698 0.01685 0.80198 13 O 0.14340 -0.00957 0.14603 14 O 0.00105 0.00031 -0.32222 15 O -0.00109 -0.00207 0.50906 16 O -0.45306 0.00120 -0.65558 17 O 0.45227 0.00103 -0.65626 18 O -0.00728 0.00758 0.01785 19 O 0.01910 -0.02479 0.11223 20 O -0.03893 -0.00701 -0.02633 21 O 0.04263 -0.00490 -0.01303 22 O -0.00301 -0.22572 -0.46977 23 O -0.00591 0.02792 0.06839 24 O -0.02325 0.02098 -0.02879 25 O 0.00371 0.02263 -0.04179 26 O -0.01680 -0.06005 0.47397 27 O -0.04503 0.19238 0.12791 28 O 0.04862 0.19128 0.15725 29 O 0.00149 -0.00328 -0.32125 30 O -0.00243 -0.00094 0.50505 31 O -0.45312 -0.00118 -0.65595 32 O 0.45226 -0.00103 -0.65663 33 O -0.01282 -0.00039 0.01071 34 O 0.02014 -0.00976 0.33911 35 O -0.03654 0.00369 -0.03097 36 O 0.04056 0.00237 -0.01677 37 O 0.01647 -0.07287 0.88141 38 O -0.00319 -0.00054 0.03628 39 O -0.01824 -0.03204 -0.02044 40 O -0.00015 -0.03384 -0.03228 41 O 0.02515 -0.16241 0.11610 42 O -0.00284 -0.13674 0.15800 43 O -0.00022 0.00209 1.41171 44 O -0.00030 -0.00159 1.40917 45 O -0.00013 0.00008 1.40684 46 Ru 0.00051 0.00022 1.60787 47 Ru 0.00186 0.00190 -2.37835 48 Ru 0.00605 -0.00836 0.38412 49 Ru -0.00956 -0.01242 -0.38794 50 Ru -0.01328 0.04186 -0.43627 51 Ru -0.01169 -0.00436 0.03842 52 Ru 0.02206 -0.16619 0.06039 53 Ru 0.01156 -0.05851 0.20544 54 Ru 0.00054 -0.00095 1.60787 55 Ru 0.00220 0.00511 -2.37505 56 Ru 0.00424 -0.00060 0.39428 57 Ru -0.01016 0.01368 -0.31565 58 Ru -0.01242 -0.03105 -0.36908 59 Ru -0.01075 0.01921 0.05992 60 Ru 0.02144 0.19581 0.04233 61 Ru 0.00053 0.00075 1.60772 62 Ru 0.00235 -0.00697 -2.37889 63 Ru 0.00948 0.00405 0.36780 64 Ru -0.01087 0.00947 -0.30892 65 Ru -0.01358 0.00974 0.38335 66 Ru -0.01006 -0.01833 0.05615 67 Ru 0.03209 -0.01678 0.24093 68 O 0.00281 -0.00470 -0.17061 69 O -0.00544 0.06397 -0.02550 70 O 0.01314 -0.06010 -0.00653 71 O -0.10482 -0.00538 0.11573 72 Ti 0.02595 1.07977 -1.25274 73 Ti 0.01870 -0.96974 -1.07998 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202969 -0.001734 20.179088 ( 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 -0.005979 -0.030285 23.364343 ( 0.0000, 0.0000, 0.0000) 9 O 3.199834 -0.005668 22.730952 ( 0.0000, 0.0000, 0.0000) 10 O 1.243661 1.549887 21.419405 ( 0.0000, 0.0000, 0.0000) 11 O 5.160365 1.550701 21.416530 ( 0.0000, 0.0000, 0.0000) 12 O -0.008767 -0.027263 25.807403 ( 0.0000, 0.0000, 0.0000) 13 O 4.426649 1.557161 24.628847 ( 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 3.202143 3.108162 20.181790 ( 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 -0.004850 3.128995 23.361125 ( 0.0000, 0.0000, 0.0000) 23 O 3.199567 3.110704 22.723039 ( 0.0000, 0.0000, 0.0000) 24 O 1.245737 4.666400 21.413680 ( 0.0000, 0.0000, 0.0000) 25 O 5.159124 4.665345 21.410302 ( 0.0000, 0.0000, 0.0000) 26 O -0.007515 3.145135 25.835812 ( 0.0000, 0.0000, 0.0000) 27 O 4.434478 4.676638 24.640939 ( 0.0000, 0.0000, 0.0000) 28 O 1.942117 4.678058 24.630063 ( 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 3.204575 6.217071 20.177741 ( 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 -0.007458 6.223990 23.477741 ( 0.0000, 0.0000, 0.0000) 38 O 3.200630 6.216366 22.732775 ( 0.0000, 0.0000, 0.0000) 39 O 1.246464 7.766011 21.413389 ( 0.0000, 0.0000, 0.0000) 40 O 5.158693 7.767126 21.409954 ( 0.0000, 0.0000, 0.0000) 41 O 4.430471 7.748813 24.666743 ( 0.0000, 0.0000, 0.0000) 42 O 1.945812 7.747084 24.653496 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004498 -0.006938 21.380671 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203390 1.551528 21.455366 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186005 0.011222 24.839313 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.011095 1.555860 24.665774 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004510 3.111036 21.375572 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203866 4.665786 21.458750 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186293 3.094435 24.834824 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004432 6.216263 21.403675 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.204040 7.768395 21.459633 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187097 6.212600 24.836382 ( 0.0000, 0.0000, 0.0000) 68 O 3.189673 6.183681 26.544531 ( 0.0000, 0.0000, 0.0000) 69 O 3.185021 3.089555 26.533794 ( 0.0000, 0.0000, 0.0000) 70 O 3.186819 0.031932 26.538813 ( 0.0000, 0.0000, 0.0000) 71 O 1.946431 1.556304 24.621928 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.009201 7.939000 24.581341 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008720 4.471165 24.581536 ( 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 15:09:50 -1.88 +inf -533.490851 4 1 iter: 2 15:10:53 -1.69 -2.26 -577.879553 35 1 iter: 3 15:11:56 -1.93 -1.36 -533.456385 36 1 iter: 4 15:12:58 -2.57 -2.21 -532.983229 4 1 iter: 5 15:14:01 -3.36 -2.71 -532.918698 3 1 iter: 6 15:15:04 -3.78 -2.73 -532.891611 3 1 iter: 7 15:16:07 -4.27 -2.69 -532.886202 2 1 iter: 8 15:17:09 -4.03 -2.68 -532.868955 3 1 iter: 9 15:18:12 -4.16 -3.12 -532.846760 3 1 iter: 10 15:19:15 -4.26 -3.24 -532.842376 2 1 iter: 11 15:20:17 -4.36 -3.39 -532.856198 3 1 iter: 12 15:21:20 -4.81 -3.15 -532.856119 3 1 iter: 13 15:22:23 -5.09 -3.06 -532.850535 3 1 iter: 14 15:23:25 -5.15 -3.21 -532.849143 3 1 iter: 15 15:24:28 -5.14 -3.27 -532.849580 2 1 iter: 16 15:25:30 -5.23 -3.33 -532.845067 3 1 iter: 17 15:26:33 -5.37 -3.53 -532.841902 2 1 iter: 18 15:27:36 -5.74 -3.62 -532.845912 2 1 iter: 19 15:28:39 -5.73 -3.52 -532.844302 2 1 iter: 20 15:29:41 -5.77 -3.80 -532.841929 3 1 iter: 21 15:30:44 -6.28 -4.08 -532.842358 2 1 iter: 22 15:31:46 -6.51 -4.18 -532.842463 2 1 iter: 23 15:32:49 -6.57 -4.28 -532.842613 2 1 iter: 24 15:33:52 -6.49 -4.45 -532.842545 2 1 iter: 25 15:34:54 -7.04 -4.60 -532.843169 2 1 iter: 26 15:35:58 -7.43 -4.24 -532.842439 2 1 Converged after 26 iterations. Dipole moment: (-54.141113, -45.095993, -0.304573) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +429.304767 Potential: -590.780736 External: +0.000000 XC: -394.679176 Entropy (-ST): -1.849206 Local: +24.237309 -------------------------- Free energy: -533.767041 Extrapolated: -532.842439 Dipole-layer corrected work functions: 5.682722, 6.606769 eV Fermi level: -6.14475 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.22473 0.45996 0 337 -6.16051 0.35955 0 338 -6.12475 0.30011 0 339 -6.09367 0.25002 1 336 -6.19130 0.40955 1 337 -6.17105 0.37692 1 338 -6.15427 0.34920 1 339 -6.14190 0.32859 No gap Forces in eV/Ang: 0 O 0.00098 -0.00402 -0.31913 1 O -0.00160 0.00278 0.51086 2 O -0.45490 -0.00003 -0.65394 3 O 0.45442 0.00003 -0.65461 4 O -0.00539 -0.00859 0.01855 5 O 0.01897 0.00170 0.08244 6 O -0.04112 0.00128 -0.02001 7 O 0.04437 0.00060 -0.00849 8 O 0.00487 0.49265 -0.65550 9 O -0.00172 -0.02724 0.07212 10 O -0.00886 0.00750 -0.05787 11 O -0.00728 0.00329 -0.06178 12 O -0.00545 0.13648 0.70120 13 O 0.09290 -0.01545 0.13186 14 O 0.00101 0.00066 -0.31704 15 O -0.00106 -0.00131 0.51108 16 O -0.45168 0.00129 -0.65490 17 O 0.45093 0.00112 -0.65556 18 O -0.00798 0.00652 0.02486 19 O 0.01852 -0.02189 0.04400 20 O -0.03933 -0.00732 -0.02443 21 O 0.04290 -0.00534 -0.01166 22 O 0.00522 -0.54966 -0.70157 23 O -0.00484 0.01734 0.06146 24 O -0.01253 0.02450 -0.02120 25 O -0.00620 0.02723 -0.03157 26 O -0.01445 -0.21863 0.44837 27 O -0.10825 0.08856 0.09327 28 O 0.10700 0.07794 0.12184 29 O 0.00146 -0.00244 -0.31713 30 O -0.00234 -0.00100 0.50682 31 O -0.45174 -0.00124 -0.65529 32 O 0.45092 -0.00110 -0.65596 33 O -0.01197 -0.00050 0.01101 34 O 0.01983 -0.00964 0.38169 35 O -0.03692 0.00396 -0.02909 36 O 0.04083 0.00278 -0.01537 37 O -0.00485 -0.07347 0.62242 38 O -0.00249 0.00104 0.00788 39 O -0.00915 -0.03266 -0.01361 40 O -0.00882 -0.03537 -0.02332 41 O -0.05438 -0.08087 0.07922 42 O 0.06956 -0.04966 0.10767 43 O -0.00019 0.00166 1.41547 44 O -0.00026 -0.00115 1.41303 45 O -0.00010 0.00008 1.41137 46 Ru 0.00048 0.00000 1.60650 47 Ru 0.00174 0.00169 -2.37283 48 Ru 0.00615 -0.00804 0.38726 49 Ru -0.00917 -0.00940 -0.40855 50 Ru -0.01151 0.08046 -0.37754 51 Ru -0.01311 -0.00430 0.06409 52 Ru 0.02330 -0.22581 0.07722 53 Ru 0.01123 -0.01806 0.38750 54 Ru 0.00050 -0.00081 1.60638 55 Ru 0.00208 0.00473 -2.37027 56 Ru 0.00419 -0.00107 0.39881 57 Ru -0.00978 0.02954 -0.32035 58 Ru -0.00967 -0.06753 -0.30464 59 Ru -0.01184 0.01405 0.05828 60 Ru 0.02068 0.25643 0.05806 61 Ru 0.00051 0.00077 1.60580 62 Ru 0.00226 -0.00644 -2.37434 63 Ru 0.00913 0.00406 0.37354 64 Ru -0.01047 -0.00987 -0.31397 65 Ru -0.01246 0.01024 0.45937 66 Ru -0.01106 -0.01299 0.05900 67 Ru 0.03010 -0.00299 0.30108 68 O 0.00256 -0.00001 -0.15121 69 O -0.00806 0.05555 -0.03333 70 O 0.01482 -0.04998 -0.01451 71 O -0.05085 -0.01124 0.10115 72 Ti -0.00479 0.39906 -0.84214 73 Ti -0.02002 -0.31680 -0.67937 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.202819 -0.001988 20.179476 ( 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 -0.005949 -0.021551 23.351921 ( 0.0000, 0.0000, 0.0000) 9 O 3.199758 -0.006572 22.733192 ( 0.0000, 0.0000, 0.0000) 10 O 1.242853 1.550031 21.418632 ( 0.0000, 0.0000, 0.0000) 11 O 5.160718 1.550751 21.415675 ( 0.0000, 0.0000, 0.0000) 12 O -0.008729 -0.029234 25.825055 ( 0.0000, 0.0000, 0.0000) 13 O 4.430091 1.556922 24.633016 ( 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 3.201922 3.108353 20.182392 ( 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 -0.004772 3.120537 23.348916 ( 0.0000, 0.0000, 0.0000) 23 O 3.199399 3.111432 22.724994 ( 0.0000, 0.0000, 0.0000) 24 O 1.244889 4.667117 21.413302 ( 0.0000, 0.0000, 0.0000) 25 O 5.159465 4.666129 21.409627 ( 0.0000, 0.0000, 0.0000) 26 O -0.007989 3.146234 25.845303 ( 0.0000, 0.0000, 0.0000) 27 O 4.435799 4.681440 24.644250 ( 0.0000, 0.0000, 0.0000) 28 O 1.941050 4.682540 24.634116 ( 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 3.204204 6.217062 20.178085 ( 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 -0.007702 6.222071 23.504771 ( 0.0000, 0.0000, 0.0000) 38 O 3.200539 6.216364 22.733810 ( 0.0000, 0.0000, 0.0000) 39 O 1.245741 7.765075 21.413246 ( 0.0000, 0.0000, 0.0000) 40 O 5.158940 7.766128 21.409538 ( 0.0000, 0.0000, 0.0000) 41 O 4.432916 7.744346 24.669794 ( 0.0000, 0.0000, 0.0000) 42 O 1.943966 7.743382 24.657269 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.004170 -0.006024 21.368996 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.203065 1.551397 21.456419 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.186579 0.009080 24.840729 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010676 1.553367 24.672281 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.004211 3.110326 21.365394 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203544 4.666276 21.460122 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.186795 3.097047 24.835621 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.004154 6.216322 21.409456 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203741 7.767932 21.460974 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187739 6.212599 24.839688 ( 0.0000, 0.0000, 0.0000) 68 O 3.189785 6.183542 26.543728 ( 0.0000, 0.0000, 0.0000) 69 O 3.184843 3.091260 26.533592 ( 0.0000, 0.0000, 0.0000) 70 O 3.187194 0.030349 26.539011 ( 0.0000, 0.0000, 0.0000) 71 O 1.943940 1.556222 24.625329 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.008718 7.967763 24.553548 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008663 4.444568 24.557318 ( 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 15:38:12 -1.79 +inf -533.442112 3 1 iter: 2 15:39:15 -1.80 -2.25 -563.549735 36 1 iter: 3 15:40:18 -2.12 -1.40 -533.339373 4 1 iter: 4 15:41:21 -2.80 -2.31 -532.998583 4 1 iter: 5 15:42:23 -3.23 -2.84 -532.966656 3 1 iter: 6 15:43:26 -3.78 -2.82 -532.960194 3 1 iter: 7 15:44:29 -4.23 -3.12 -532.952976 3 1 iter: 8 15:45:32 -4.43 -3.23 -532.966158 2 1 iter: 9 15:46:34 -4.55 -3.04 -532.952075 3 1 iter: 10 15:47:37 -4.77 -3.21 -532.955442 3 1 iter: 11 15:48:40 -4.91 -3.02 -532.954026 3 1 iter: 12 15:49:43 -5.03 -3.35 -532.956293 3 1 iter: 13 15:50:46 -5.03 -3.29 -532.955232 3 1 iter: 14 15:51:49 -5.25 -3.61 -532.951951 3 1 iter: 15 15:52:51 -5.36 -3.83 -532.955215 2 1 iter: 16 15:53:54 -5.55 -3.67 -532.952963 3 1 iter: 17 15:54:57 -6.25 -3.88 -532.953427 2 1 iter: 18 15:56:00 -6.34 -4.00 -532.953881 2 1 iter: 19 15:57:03 -6.26 -3.83 -532.952913 2 1 iter: 20 15:58:06 -6.17 -4.20 -532.952214 2 1 iter: 21 15:59:09 -6.80 -4.22 -532.953178 2 1 iter: 22 16:00:12 -6.62 -4.28 -532.952449 2 1 iter: 23 16:01:15 -6.42 -4.36 -532.952844 2 1 iter: 24 16:02:18 -7.21 -4.49 -532.953089 2 1 iter: 25 16:03:20 -7.22 -4.18 -532.952639 2 1 iter: 26 16:04:23 -7.60 -4.64 -532.952653 2 1 Converged after 26 iterations. Dipole moment: (-54.100783, -45.280818, -0.319609) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.867067 Potential: -592.207121 External: +0.000000 XC: -394.932888 Entropy (-ST): -1.846539 Local: +24.243558 -------------------------- Free energy: -533.875923 Extrapolated: -532.952653 Dipole-layer corrected work functions: 5.683853, 6.653519 eV Fermi level: -6.16869 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24835 0.45951 0 337 -6.17991 0.35202 0 338 -6.15547 0.31133 0 339 -6.11835 0.25117 1 336 -6.21646 0.41148 1 337 -6.19710 0.38037 1 338 -6.17833 0.34939 1 339 -6.16550 0.32803 No gap Forces in eV/Ang: 0 O 0.00093 -0.00775 -0.31813 1 O -0.00161 0.00260 0.51306 2 O -0.45516 -0.00007 -0.65550 3 O 0.45475 -0.00001 -0.65614 4 O -0.00698 -0.00717 0.02608 5 O 0.01833 -0.00309 -0.01144 6 O -0.04324 0.00136 -0.01860 7 O 0.04631 0.00063 -0.00748 8 O 0.01348 0.68695 -0.73425 9 O -0.00081 -0.01877 0.06259 10 O 0.03554 0.00859 -0.11769 11 O -0.04852 0.00479 -0.12435 12 O -0.01794 0.18286 0.54338 13 O 0.01889 -0.01911 0.11238 14 O 0.00095 0.00369 -0.31639 15 O -0.00101 -0.00091 0.51322 16 O -0.45207 0.00094 -0.65657 17 O 0.45138 0.00077 -0.65718 18 O -0.00956 0.00543 0.02933 19 O 0.01790 -0.01643 -0.04355 20 O -0.03959 -0.00767 -0.02387 21 O 0.04294 -0.00580 -0.01173 22 O 0.00985 -0.78708 -0.76169 23 O -0.00349 0.00366 0.05427 24 O -0.00600 0.02725 -0.00917 25 O -0.01156 0.03062 -0.01558 26 O -0.01036 -0.26455 0.36285 27 O -0.11489 -0.01836 0.07778 28 O 0.12287 -0.03790 0.09170 29 O 0.00140 -0.00140 -0.31555 30 O -0.00224 -0.00115 0.50807 31 O -0.45218 -0.00089 -0.65698 32 O 0.45140 -0.00075 -0.65761 33 O -0.01146 -0.00060 0.01209 34 O 0.01965 -0.00812 0.43094 35 O -0.03723 0.00418 -0.02859 36 O 0.04094 0.00314 -0.01545 37 O 0.00442 -0.03635 0.47446 38 O -0.00219 0.00130 -0.01670 39 O -0.00429 -0.03240 -0.00433 40 O -0.01305 -0.03510 -0.01060 41 O -0.09223 0.01561 0.05446 42 O 0.09925 0.03904 0.06367 43 O -0.00017 0.00141 1.41318 44 O -0.00023 -0.00079 1.41080 45 O -0.00008 0.00001 1.40990 46 Ru 0.00044 -0.00001 1.60064 47 Ru 0.00159 0.00155 -2.38032 48 Ru 0.00624 -0.00616 0.38755 49 Ru -0.00864 -0.00519 -0.44734 50 Ru -0.00803 0.10930 -0.28622 51 Ru -0.01324 -0.00337 0.08171 52 Ru 0.02004 -0.23674 0.06372 53 Ru 0.01015 0.01429 0.45835 54 Ru 0.00046 -0.00075 1.60033 55 Ru 0.00192 0.00432 -2.37848 56 Ru 0.00405 -0.00312 0.40048 57 Ru -0.00932 0.05205 -0.32904 58 Ru -0.00673 -0.09692 -0.21848 59 Ru -0.01242 0.00528 0.04658 60 Ru 0.01523 0.26262 0.04690 61 Ru 0.00049 0.00068 1.60010 62 Ru 0.00213 -0.00593 -2.38268 63 Ru 0.00864 0.00408 0.37491 64 Ru -0.00996 -0.03776 -0.32377 65 Ru -0.01125 0.00564 0.44101 66 Ru -0.01157 -0.00464 0.05151 67 Ru 0.01935 0.00600 0.28110 68 O 0.00269 0.00282 -0.06285 69 O -0.01058 0.04957 -0.01077 70 O 0.01581 -0.04092 0.00912 71 O -0.00114 -0.01720 0.11149 72 Ti -0.02109 -0.09175 -0.38248 73 Ti -0.00284 0.17558 -0.27936 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202572 -0.002313 20.180198 ( 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 -0.005700 -0.004627 23.332303 ( 0.0000, 0.0000, 0.0000) 9 O 3.199673 -0.007646 22.736117 ( 0.0000, 0.0000, 0.0000) 10 O 1.242748 1.550263 21.416129 ( 0.0000, 0.0000, 0.0000) 11 O 5.160249 1.550858 21.412992 ( 0.0000, 0.0000, 0.0000) 12 O -0.008999 -0.030587 25.846437 ( 0.0000, 0.0000, 0.0000) 13 O 4.433206 1.556482 24.638393 ( 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 3.201576 3.108598 20.183341 ( 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 -0.004566 3.102867 23.329884 ( 0.0000, 0.0000, 0.0000) 23 O 3.199196 3.112134 22.727572 ( 0.0000, 0.0000, 0.0000) 24 O 1.243882 4.668185 21.413013 ( 0.0000, 0.0000, 0.0000) 25 O 5.159779 4.667307 21.409007 ( 0.0000, 0.0000, 0.0000) 26 O -0.008565 3.146260 25.856896 ( 0.0000, 0.0000, 0.0000) 27 O 4.437183 4.685578 24.648528 ( 0.0000, 0.0000, 0.0000) 28 O 1.940219 4.686030 24.639092 ( 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 3.203697 6.217047 20.178586 ( 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 -0.007799 6.220199 23.538688 ( 0.0000, 0.0000, 0.0000) 38 O 3.200417 6.216369 22.734675 ( 0.0000, 0.0000, 0.0000) 39 O 1.244869 7.763762 21.413225 ( 0.0000, 0.0000, 0.0000) 40 O 5.159152 7.764727 21.409208 ( 0.0000, 0.0000, 0.0000) 41 O 4.435189 7.740422 24.673484 ( 0.0000, 0.0000, 0.0000) 42 O 1.942365 7.740342 24.661518 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003789 -0.003970 21.354734 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202603 1.551235 21.458351 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187324 0.005435 24.842523 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010120 1.550790 24.683296 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003862 3.108558 21.353181 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.203080 4.666746 21.461812 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187385 3.101282 24.836615 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003782 6.216323 21.417771 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.203310 7.767492 21.462717 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188416 6.212777 24.844607 ( 0.0000, 0.0000, 0.0000) 68 O 3.189939 6.183422 26.543998 ( 0.0000, 0.0000, 0.0000) 69 O 3.184535 3.093517 26.533694 ( 0.0000, 0.0000, 0.0000) 70 O 3.187748 0.028339 26.539726 ( 0.0000, 0.0000, 0.0000) 71 O 1.941615 1.555949 24.630301 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.008516 7.995881 24.525100 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008291 4.419228 24.532619 ( 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 16:06:38 -1.67 +inf -533.251005 3 1 iter: 2 16:07:42 -2.15 -2.45 -543.790899 4 1 iter: 3 16:08:45 -2.40 -1.62 -533.123156 3 1 iter: 4 16:09:47 -3.40 -2.52 -533.141648 3 1 iter: 5 16:10:50 -3.68 -2.66 -533.062339 3 1 iter: 6 16:11:53 -4.03 -2.90 -533.051659 3 1 iter: 7 16:12:55 -4.31 -3.06 -533.039531 3 1 iter: 8 16:13:58 -4.34 -3.13 -533.033183 2 1 iter: 9 16:15:01 -4.58 -3.18 -533.038450 3 1 iter: 10 16:16:04 -4.58 -3.16 -533.055429 2 1 iter: 11 16:17:06 -5.03 -3.02 -533.048661 2 1 iter: 12 16:18:09 -5.10 -3.06 -533.033752 2 1 iter: 13 16:19:12 -4.91 -3.39 -533.039628 2 1 iter: 14 16:20:15 -5.16 -3.55 -533.037118 3 1 iter: 15 16:21:17 -5.48 -3.68 -533.038289 3 1 iter: 16 16:22:20 -5.84 -3.71 -533.036808 2 1 iter: 17 16:23:23 -5.95 -4.03 -533.038075 2 1 iter: 18 16:24:26 -6.04 -3.67 -533.036240 2 1 iter: 19 16:25:28 -6.51 -4.16 -533.036274 2 1 iter: 20 16:26:31 -6.32 -4.08 -533.035989 2 1 iter: 21 16:27:34 -6.29 -4.17 -533.036990 3 1 iter: 22 16:28:37 -6.40 -4.24 -533.036090 2 1 iter: 23 16:29:39 -7.12 -4.56 -533.036208 2 1 iter: 24 16:30:42 -7.47 -4.58 -533.036272 2 1 Converged after 24 iterations. Dipole moment: (-54.063788, -46.103010, -0.334495) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +431.405130 Potential: -592.789910 External: +0.000000 XC: -394.972264 Entropy (-ST): -1.843797 Local: +24.242669 -------------------------- Free energy: -533.958170 Extrapolated: -533.036272 Dipole-layer corrected work functions: 5.683108, 6.697938 eV Fermi level: -6.19052 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27065 0.46016 0 337 -6.19594 0.34236 0 338 -6.18714 0.32770 0 339 -6.14092 0.25232 1 336 -6.24001 0.41416 1 337 -6.22081 0.38344 1 338 -6.20073 0.35032 1 339 -6.18630 0.32630 No gap Forces in eV/Ang: 0 O 0.00086 -0.01626 -0.31508 1 O -0.00161 0.00247 0.51657 2 O -0.45464 -0.00011 -0.65369 3 O 0.45431 -0.00005 -0.65430 4 O -0.00941 -0.00640 0.03327 5 O 0.01738 -0.01168 -0.15652 6 O -0.04554 0.00146 -0.01525 7 O 0.04832 0.00066 -0.00474 8 O -0.00779 0.82121 -0.65645 9 O -0.00054 -0.00781 0.05468 10 O 0.08197 0.00901 -0.18353 11 O -0.09202 0.00723 -0.19343 12 O 0.00787 0.15594 0.23232 13 O -0.06864 -0.02260 0.09893 14 O 0.00087 0.01194 -0.31381 15 O -0.00093 -0.00056 0.51659 16 O -0.45209 0.00028 -0.65492 17 O 0.45146 0.00012 -0.65546 18 O -0.01157 0.00483 0.03196 19 O 0.01705 -0.00609 -0.17247 20 O -0.04083 -0.00837 -0.02174 21 O 0.04384 -0.00662 -0.01049 22 O -0.01389 -0.83840 -0.64655 23 O -0.00153 -0.01211 0.04631 24 O -0.00375 0.02656 0.00874 25 O -0.01230 0.02918 0.00867 26 O -0.00161 -0.25649 0.19225 27 O -0.10753 -0.12205 0.03771 28 O 0.12363 -0.13953 0.06180 29 O 0.00137 -0.00056 -0.31333 30 O -0.00210 -0.00135 0.50931 31 O -0.45228 -0.00021 -0.65533 32 O 0.45156 -0.00010 -0.65589 33 O -0.01081 -0.00054 0.01476 34 O 0.01910 -0.00614 0.49347 35 O -0.03862 0.00470 -0.02650 36 O 0.04201 0.00384 -0.01415 37 O 0.01328 -0.00499 0.23177 38 O -0.00251 0.00039 -0.03042 39 O -0.00444 -0.02717 0.00979 40 O -0.01119 -0.02926 0.00878 41 O -0.09600 0.13624 0.02324 42 O 0.09828 0.13293 0.02537 43 O -0.00014 0.00098 1.41247 44 O -0.00019 -0.00026 1.41019 45 O -0.00007 -0.00004 1.40989 46 Ru 0.00039 -0.00020 1.60358 47 Ru 0.00140 0.00134 -2.37818 48 Ru 0.00628 -0.00264 0.39507 49 Ru -0.00802 -0.00049 -0.49691 50 Ru -0.00299 0.12840 -0.14089 51 Ru -0.01156 -0.00319 0.08793 52 Ru 0.01167 -0.19947 0.05629 53 Ru 0.00665 0.03371 0.42112 54 Ru 0.00042 -0.00048 1.60313 55 Ru 0.00174 0.00449 -2.37691 56 Ru 0.00380 -0.00705 0.40953 57 Ru -0.00865 0.07665 -0.33355 58 Ru -0.00305 -0.12354 -0.09464 59 Ru -0.01218 -0.00643 0.02892 60 Ru 0.00991 0.21185 0.04163 61 Ru 0.00047 0.00060 1.60442 62 Ru 0.00198 -0.00594 -2.38134 63 Ru 0.00805 0.00423 0.38184 64 Ru -0.00926 -0.06866 -0.33002 65 Ru -0.00940 0.00218 0.37267 66 Ru -0.01178 0.00762 0.03811 67 Ru 0.00769 0.01385 0.20899 68 O 0.00230 0.00344 0.05965 69 O -0.01171 0.04249 0.00707 70 O 0.01620 -0.03022 0.02921 71 O 0.04107 -0.02527 0.13046 72 Ti 0.01916 -0.54107 0.07358 73 Ti 0.01911 0.64162 0.10838 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202218 -0.002668 20.181274 ( 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 -0.005841 0.020333 23.309494 ( 0.0000, 0.0000, 0.0000) 9 O 3.199590 -0.008577 22.739266 ( 0.0000, 0.0000, 0.0000) 10 O 1.244052 1.550566 21.411157 ( 0.0000, 0.0000, 0.0000) 11 O 5.158358 1.551060 21.407713 ( 0.0000, 0.0000, 0.0000) 12 O -0.008833 -0.031298 25.863812 ( 0.0000, 0.0000, 0.0000) 13 O 4.434248 1.555812 24.644159 ( 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 3.201115 3.108865 20.184552 ( 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 -0.004863 3.078348 23.308359 ( 0.0000, 0.0000, 0.0000) 23 O 3.199017 3.112469 22.730322 ( 0.0000, 0.0000, 0.0000) 24 O 1.242907 4.669426 21.413088 ( 0.0000, 0.0000, 0.0000) 25 O 5.159976 4.668665 21.408863 ( 0.0000, 0.0000, 0.0000) 26 O -0.009005 3.144640 25.866700 ( 0.0000, 0.0000, 0.0000) 27 O 4.437927 4.686897 24.652379 ( 0.0000, 0.0000, 0.0000) 28 O 1.940305 4.686605 24.643928 ( 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 3.203129 6.217029 20.179229 ( 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 -0.007604 6.218890 23.569685 ( 0.0000, 0.0000, 0.0000) 38 O 3.200272 6.216361 22.735087 ( 0.0000, 0.0000, 0.0000) 39 O 1.243976 7.762352 21.413507 ( 0.0000, 0.0000, 0.0000) 40 O 5.159303 7.763226 21.409269 ( 0.0000, 0.0000, 0.0000) 41 O 4.436640 7.739668 24.676781 ( 0.0000, 0.0000, 0.0000) 42 O 1.941541 7.739948 24.665200 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003482 -0.000645 21.342169 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.202091 1.551055 21.461014 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188005 0.000939 24.844616 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.009583 1.548900 24.696594 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003561 3.105422 21.342631 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202538 4.666941 21.463385 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187944 3.106229 24.837867 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003375 6.216279 21.427549 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202796 7.767346 21.464483 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188930 6.213178 24.850132 ( 0.0000, 0.0000, 0.0000) 68 O 3.190098 6.183342 26.546460 ( 0.0000, 0.0000, 0.0000) 69 O 3.184129 3.095937 26.534096 ( 0.0000, 0.0000, 0.0000) 70 O 3.188419 0.026319 26.540954 ( 0.0000, 0.0000, 0.0000) 71 O 1.940344 1.555350 24.636491 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.007614 8.011850 24.505654 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.007450 4.406623 24.515890 ( 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 16:32:58 -1.79 +inf -534.238336 2 1 iter: 2 16:34:01 -1.23 -2.02 -638.343843 37 1 iter: 3 16:35:04 -1.62 -1.15 -537.903218 37 1 iter: 4 16:36:07 -1.95 -1.84 -533.489414 4 1 iter: 5 16:37:09 -2.58 -2.45 -533.364904 3 1 iter: 6 16:38:12 -2.70 -2.48 -533.123089 3 1 iter: 7 16:39:15 -3.10 -2.87 -533.117934 3 1 iter: 8 16:40:18 -3.77 -2.71 -533.106034 3 1 iter: 9 16:41:20 -4.01 -3.08 -533.122794 3 1 iter: 10 16:42:23 -4.00 -2.93 -533.093275 3 1 iter: 11 16:43:26 -4.26 -3.00 -533.103966 3 1 iter: 12 16:44:29 -4.61 -3.14 -533.094522 3 1 iter: 13 16:45:31 -4.51 -3.39 -533.097022 2 1 iter: 14 16:46:34 -4.65 -3.35 -533.094588 2 1 iter: 15 16:47:37 -5.02 -3.62 -533.093266 3 1 iter: 16 16:48:40 -5.39 -3.74 -533.092215 2 1 iter: 17 16:49:43 -5.81 -3.86 -533.094422 2 1 iter: 18 16:50:45 -5.94 -3.77 -533.092748 2 1 iter: 19 16:51:48 -5.87 -4.05 -533.092272 2 1 iter: 20 16:52:51 -6.15 -3.98 -533.092947 2 1 iter: 21 16:53:54 -6.38 -4.13 -533.092741 2 1 iter: 22 16:54:57 -6.52 -4.16 -533.092340 2 1 iter: 23 16:55:59 -6.74 -4.11 -533.092745 2 1 iter: 24 16:57:02 -6.80 -4.24 -533.092956 2 1 iter: 25 16:58:05 -6.87 -4.50 -533.092635 2 1 iter: 26 16:59:08 -7.21 -4.50 -533.093085 2 1 iter: 27 17:00:10 -7.55 -4.66 -533.092923 2 1 Converged after 27 iterations. Dipole moment: (-54.076827, -47.585337, -0.340864) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +430.041440 Potential: -591.791302 External: +0.000000 XC: -394.676687 Entropy (-ST): -1.841349 Local: +24.254301 -------------------------- Free energy: -534.013598 Extrapolated: -533.092923 Dipole-layer corrected work functions: 5.683724, 6.717877 eV Fermi level: -6.20080 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.28126 0.46064 0 337 -6.20401 0.33869 0 338 -6.20231 0.33585 0 339 -6.15228 0.25401 1 336 -6.25033 0.41423 1 337 -6.23014 0.38188 1 338 -6.21135 0.35090 1 339 -6.19522 0.32404 Gap: 0.007 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00080 -0.02873 -0.31378 1 O -0.00156 0.00228 0.52186 2 O -0.45309 -0.00016 -0.65621 3 O 0.45284 -0.00010 -0.65677 4 O -0.01231 -0.00684 0.03245 5 O 0.01684 -0.02507 -0.30395 6 O -0.04601 0.00151 -0.01219 7 O 0.04852 0.00063 -0.00248 8 O -0.02721 0.57916 -0.18312 9 O -0.00254 0.00132 0.05779 10 O 0.10991 0.00587 -0.22657 11 O -0.11549 0.00685 -0.22826 12 O 0.00427 0.07877 -0.05182 13 O -0.11614 -0.02165 0.10890 14 O 0.00078 0.02463 -0.31279 15 O -0.00079 -0.00025 0.52157 16 O -0.45176 -0.00062 -0.65725 17 O 0.45118 -0.00076 -0.65772 18 O -0.01311 0.00543 0.02622 19 O 0.01658 0.00859 -0.29834 20 O -0.04196 -0.00927 -0.02015 21 O 0.04458 -0.00764 -0.01003 22 O -0.02099 -0.57354 -0.14648 23 O -0.00022 -0.02071 0.04037 24 O -0.00512 0.01780 0.03432 25 O -0.00791 0.01884 0.03929 26 O 0.00138 -0.17445 -0.01138 27 O -0.06836 -0.16194 -0.01373 28 O 0.07744 -0.16993 0.03276 29 O 0.00138 -0.00043 -0.31481 30 O -0.00194 -0.00147 0.51033 31 O -0.45196 0.00073 -0.65766 32 O 0.45129 0.00081 -0.65815 33 O -0.01046 -0.00022 0.01701 34 O 0.01820 -0.00476 0.55598 35 O -0.03987 0.00553 -0.02492 36 O 0.04290 0.00485 -0.01359 37 O -0.01009 0.01531 0.07767 38 O -0.00369 -0.00112 -0.01459 39 O -0.00748 -0.01409 0.03285 40 O -0.00517 -0.01558 0.03597 41 O -0.05865 0.18669 -0.00646 42 O 0.06096 0.17168 -0.00013 43 O -0.00011 0.00046 1.41382 44 O -0.00016 0.00038 1.41157 45 O -0.00007 -0.00007 1.41156 46 Ru 0.00036 -0.00082 1.59861 47 Ru 0.00118 0.00119 -2.37939 48 Ru 0.00618 0.00223 0.40670 49 Ru -0.00766 0.00330 -0.54812 50 Ru -0.00093 0.11953 -0.00455 51 Ru -0.00764 -0.00361 0.06969 52 Ru 0.00302 -0.08624 0.04663 53 Ru -0.00436 0.04510 0.24000 54 Ru 0.00039 0.00026 1.59806 55 Ru 0.00156 0.00533 -2.37800 56 Ru 0.00338 -0.01259 0.42210 57 Ru -0.00804 0.09611 -0.33486 58 Ru -0.00235 -0.11894 0.01284 59 Ru -0.01049 -0.01818 0.00915 60 Ru 0.00459 0.08259 0.02992 61 Ru 0.00045 0.00047 1.60217 62 Ru 0.00183 -0.00666 -2.38258 63 Ru 0.00748 0.00444 0.39019 64 Ru -0.00861 -0.09310 -0.33370 65 Ru -0.00803 -0.00039 0.23018 66 Ru -0.01039 0.01981 0.01943 67 Ru 0.00700 0.01653 0.09904 68 O 0.00090 0.00288 0.15818 69 O -0.01037 0.03675 0.03488 70 O 0.01466 -0.02268 0.05615 71 O 0.07129 -0.02800 0.15552 72 Ti 0.01628 -0.50605 0.15857 73 Ti 0.01430 0.53263 0.06338 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201808 -0.002975 20.182364 ( 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 -0.006484 0.041271 23.297611 ( 0.0000, 0.0000, 0.0000) 9 O 3.199489 -0.009012 22.741941 ( 0.0000, 0.0000, 0.0000) 10 O 1.246672 1.550801 21.404566 ( 0.0000, 0.0000, 0.0000) 11 O 5.155354 1.551277 21.400981 ( 0.0000, 0.0000, 0.0000) 12 O -0.008703 -0.031256 25.870430 ( 0.0000, 0.0000, 0.0000) 13 O 4.432682 1.555108 24.649119 ( 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 3.200643 3.109102 20.185586 ( 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 -0.005427 3.057982 23.298002 ( 0.0000, 0.0000, 0.0000) 23 O 3.198923 3.112279 22.732445 ( 0.0000, 0.0000, 0.0000) 24 O 1.242264 4.670332 21.413844 ( 0.0000, 0.0000, 0.0000) 25 O 5.160003 4.669639 21.409613 ( 0.0000, 0.0000, 0.0000) 26 O -0.009216 3.141910 25.870323 ( 0.0000, 0.0000, 0.0000) 27 O 4.437696 4.684834 24.653976 ( 0.0000, 0.0000, 0.0000) 28 O 1.941121 4.684073 24.646930 ( 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 3.202652 6.217019 20.179866 ( 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 -0.007800 6.218575 23.587194 ( 0.0000, 0.0000, 0.0000) 38 O 3.200123 6.216326 22.735240 ( 0.0000, 0.0000, 0.0000) 39 O 1.243329 7.761441 21.414339 ( 0.0000, 0.0000, 0.0000) 40 O 5.159361 7.762245 21.410057 ( 0.0000, 0.0000, 0.0000) 41 O 4.436904 7.742508 24.678339 ( 0.0000, 0.0000, 0.0000) 42 O 1.941688 7.742628 24.667069 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003315 0.002978 21.336128 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201718 1.550896 21.463426 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188367 -0.002016 24.846448 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.009430 1.548615 24.706212 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003364 3.101873 21.337765 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.202087 4.666671 21.464251 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188284 3.109254 24.838965 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.003034 6.216225 21.435362 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202361 7.767674 21.465622 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189307 6.213666 24.854049 ( 0.0000, 0.0000, 0.0000) 68 O 3.190190 6.183334 26.550859 ( 0.0000, 0.0000, 0.0000) 69 O 3.183755 3.097817 26.535035 ( 0.0000, 0.0000, 0.0000) 70 O 3.189007 0.024894 26.542687 ( 0.0000, 0.0000, 0.0000) 71 O 1.940919 1.554563 24.642551 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.006899 8.013564 24.497989 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006791 4.406426 24.507258 ( 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 17:02:25 -2.23 +inf -533.937043 3 1 iter: 2 17:03:28 -1.39 -2.08 -619.732942 36 1 iter: 3 17:04:31 -1.72 -1.20 -536.827825 36 1 iter: 4 17:05:34 -2.12 -1.91 -533.526784 3 1 iter: 5 17:06:37 -2.71 -2.41 -533.314973 3 1 iter: 6 17:07:40 -3.12 -2.58 -533.229257 3 1 iter: 7 17:08:43 -3.06 -2.65 -533.204128 3 1 iter: 8 17:09:46 -3.84 -2.52 -533.138402 3 1 iter: 9 17:10:49 -4.29 -3.20 -533.119501 3 1 iter: 10 17:11:52 -4.45 -3.34 -533.114826 2 1 iter: 11 17:12:55 -4.45 -3.25 -533.135432 3 1 iter: 12 17:13:58 -5.06 -3.05 -533.133936 3 1 iter: 13 17:15:00 -5.12 -3.08 -533.132760 3 1 iter: 14 17:16:03 -5.50 -3.17 -533.128033 3 1 iter: 15 17:17:06 -5.03 -3.22 -533.116382 3 1 iter: 16 17:18:09 -5.82 -3.48 -533.117986 2 1 iter: 17 17:19:12 -5.83 -3.94 -533.118710 2 1 iter: 18 17:20:15 -5.89 -4.10 -533.118243 2 1 iter: 19 17:21:17 -6.30 -4.08 -533.120030 2 1 iter: 20 17:22:20 -6.26 -3.93 -533.118322 2 1 iter: 21 17:23:23 -6.54 -4.10 -533.118075 2 1 iter: 22 17:24:26 -7.10 -4.24 -533.118369 2 1 iter: 23 17:25:28 -7.14 -4.24 -533.119072 2 1 iter: 24 17:26:31 -7.26 -4.34 -533.118690 2 1 iter: 25 17:27:34 -7.38 -4.74 -533.118755 2 1 iter: 26 17:28:37 -7.72 -4.98 -533.118732 2 1 Converged after 26 iterations. Dipole moment: (-54.025895, -48.900473, -0.340841) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +428.297307 Potential: -590.404802 External: +0.000000 XC: -394.356861 Entropy (-ST): -1.841313 Local: +24.266280 -------------------------- Free energy: -534.039388 Extrapolated: -533.118732 Dipole-layer corrected work functions: 5.683659, 6.717742 eV Fermi level: -6.20070 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.28101 0.46042 0 337 -6.20433 0.33938 0 338 -6.20212 0.33571 0 339 -6.15361 0.25627 1 336 -6.24688 0.40897 1 337 -6.22742 0.37760 1 338 -6.21095 0.35040 1 339 -6.19457 0.32311 Gap: 0.008 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00073 -0.03744 -0.31390 1 O -0.00144 0.00214 0.52487 2 O -0.45295 -0.00021 -0.65512 3 O 0.45278 -0.00014 -0.65561 4 O -0.01406 -0.00978 0.02287 5 O 0.01681 -0.03778 -0.38017 6 O -0.04617 0.00143 -0.01117 7 O 0.04847 0.00048 -0.00234 8 O -0.02118 0.20171 0.20002 9 O -0.00609 0.01083 0.06036 10 O 0.11842 -0.00073 -0.23769 11 O -0.11122 0.00527 -0.22723 12 O 0.00332 0.00693 -0.21198 13 O -0.08943 -0.01665 0.12865 14 O 0.00070 0.03392 -0.31302 15 O -0.00062 -0.00004 0.52417 16 O -0.45276 -0.00146 -0.65574 17 O 0.45222 -0.00158 -0.65615 18 O -0.01299 0.00836 0.01539 19 O 0.01636 0.02241 -0.35983 20 O -0.04329 -0.00983 -0.01994 21 O 0.04564 -0.00825 -0.01090 22 O -0.02611 -0.25572 0.19164 23 O -0.00090 -0.02426 0.03742 24 O -0.01411 0.00133 0.06295 25 O 0.00470 0.00117 0.06728 26 O 0.00297 -0.06810 -0.14255 27 O -0.01948 -0.13210 -0.03507 28 O 0.01300 -0.12773 0.00601 29 O 0.00139 -0.00086 -0.31763 30 O -0.00180 -0.00155 0.50900 31 O -0.45292 0.00161 -0.65615 32 O 0.45228 0.00168 -0.65658 33 O -0.01057 0.00037 0.02070 34 O 0.01738 -0.00468 0.59887 35 O -0.04120 0.00616 -0.02468 36 O 0.04395 0.00559 -0.01432 37 O 0.04234 0.01263 -0.01950 38 O -0.00474 -0.00167 0.01151 39 O -0.01777 0.00307 0.05956 40 O 0.00681 0.00155 0.06290 41 O -0.02133 0.14208 -0.01342 42 O 0.01607 0.13129 -0.00678 43 O -0.00010 0.00027 1.41158 44 O -0.00014 0.00065 1.40934 45 O -0.00006 -0.00006 1.40915 46 Ru 0.00036 -0.00134 1.60109 47 Ru 0.00099 0.00121 -2.38166 48 Ru 0.00576 0.00632 0.41498 49 Ru -0.00746 0.00503 -0.57657 50 Ru -0.00347 0.07237 0.06963 51 Ru -0.00417 -0.00487 0.03482 52 Ru -0.00522 0.03221 0.06305 53 Ru -0.01540 0.02987 0.12181 54 Ru 0.00039 0.00089 1.60061 55 Ru 0.00141 0.00604 -2.37898 56 Ru 0.00275 -0.01751 0.43004 57 Ru -0.00762 0.10624 -0.32888 58 Ru -0.00437 -0.07257 0.06110 59 Ru -0.00849 -0.02196 -0.00006 60 Ru -0.00199 -0.04349 0.04523 61 Ru 0.00046 0.00034 1.60703 62 Ru 0.00171 -0.00741 -2.38367 63 Ru 0.00698 0.00473 0.39448 64 Ru -0.00824 -0.10542 -0.32994 65 Ru -0.00735 0.00219 0.07419 66 Ru -0.00852 0.02404 0.00948 67 Ru 0.00892 0.01160 0.05671 68 O -0.00038 0.00347 0.14279 69 O -0.00687 0.03735 0.04558 70 O 0.01379 -0.01988 0.06527 71 O 0.07849 -0.02412 0.16248 72 Ti 0.00293 -0.17175 0.05020 73 Ti 0.00414 0.20192 -0.06441 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201382 -0.003280 20.183203 ( 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 -0.007121 0.052691 23.297361 ( 0.0000, 0.0000, 0.0000) 9 O 3.199331 -0.008934 22.744075 ( 0.0000, 0.0000, 0.0000) 10 O 1.249999 1.550868 21.397434 ( 0.0000, 0.0000, 0.0000) 11 O 5.152046 1.551461 21.394009 ( 0.0000, 0.0000, 0.0000) 12 O -0.008585 -0.030932 25.868395 ( 0.0000, 0.0000, 0.0000) 13 O 4.430302 1.554520 24.653403 ( 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 3.200218 3.109354 20.186252 ( 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 -0.006166 3.045596 23.298037 ( 0.0000, 0.0000, 0.0000) 23 O 3.198873 3.111711 22.733928 ( 0.0000, 0.0000, 0.0000) 24 O 1.241774 4.670666 21.415374 ( 0.0000, 0.0000, 0.0000) 25 O 5.160089 4.669995 21.411228 ( 0.0000, 0.0000, 0.0000) 26 O -0.009233 3.139412 25.868744 ( 0.0000, 0.0000, 0.0000) 27 O 4.437077 4.681341 24.653817 ( 0.0000, 0.0000, 0.0000) 28 O 1.941818 4.680511 24.648056 ( 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 3.202276 6.217022 20.180504 ( 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 -0.006949 6.218739 23.592407 ( 0.0000, 0.0000, 0.0000) 38 O 3.199975 6.216281 22.735503 ( 0.0000, 0.0000, 0.0000) 39 O 1.242760 7.761192 21.415825 ( 0.0000, 0.0000, 0.0000) 40 O 5.159503 7.761940 21.411594 ( 0.0000, 0.0000, 0.0000) 41 O 4.436408 7.746463 24.678592 ( 0.0000, 0.0000, 0.0000) 42 O 1.942218 7.746285 24.667546 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.003188 0.005736 21.335543 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201504 1.550743 21.464983 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188385 -0.002551 24.848412 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.009695 1.549203 24.712120 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.003210 3.099138 21.337433 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.201761 4.666123 21.464560 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188359 3.109601 24.840327 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002765 6.216262 21.439809 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.202039 7.768284 21.466220 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189616 6.214054 24.856875 ( 0.0000, 0.0000, 0.0000) 68 O 3.190211 6.183406 26.554992 ( 0.0000, 0.0000, 0.0000) 69 O 3.183488 3.099221 26.536230 ( 0.0000, 0.0000, 0.0000) 70 O 3.189491 0.024007 26.544567 ( 0.0000, 0.0000, 0.0000) 71 O 1.942733 1.553792 24.647913 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.006624 8.010087 24.496691 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006488 4.410984 24.503345 ( 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 17:30:52 -2.71 +inf -533.151417 3 1 iter: 2 17:31:55 -3.04 -2.82 -534.647694 3 1 iter: 3 17:32:58 -3.26 -2.02 -533.194804 3 1 iter: 4 17:34:00 -4.04 -2.73 -533.157789 3 1 iter: 5 17:35:03 -4.68 -3.14 -533.143086 3 1 iter: 6 17:36:06 -4.91 -3.30 -533.135544 2 1 iter: 7 17:37:09 -5.25 -3.52 -533.133635 2 1 iter: 8 17:38:12 -5.24 -3.61 -533.148063 3 1 iter: 9 17:39:14 -5.20 -3.13 -533.138362 2 1 iter: 10 17:40:17 -5.29 -3.44 -533.136495 2 1 iter: 11 17:41:20 -5.58 -3.51 -533.135386 2 1 iter: 12 17:42:22 -5.69 -3.63 -533.134418 3 1 iter: 13 17:43:25 -5.57 -3.66 -533.131026 3 1 iter: 14 17:44:27 -5.72 -3.78 -533.135993 3 1 iter: 15 17:45:30 -6.01 -3.68 -533.132675 2 1 iter: 16 17:46:33 -6.26 -4.18 -533.132497 2 1 iter: 17 17:47:35 -6.59 -4.20 -533.132887 2 1 iter: 18 17:48:38 -6.95 -4.39 -533.132856 2 1 iter: 19 17:49:41 -7.20 -4.23 -533.133026 2 1 iter: 20 17:50:44 -7.19 -4.49 -533.133288 2 1 iter: 21 17:51:46 -7.62 -4.69 -533.132996 2 1 Converged after 21 iterations. Dipole moment: (-53.997391, -49.701300, -0.336501) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.458318 Potential: -589.716354 External: +0.000000 XC: -394.223376 Entropy (-ST): -1.843157 Local: +24.269994 -------------------------- Free energy: -534.054574 Extrapolated: -533.132996 Dipole-layer corrected work functions: 5.683684, 6.704599 eV Fermi level: -6.19414 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.27442 0.46038 0 337 -6.19776 0.33937 0 338 -6.19436 0.33369 0 339 -6.14841 0.25842 1 336 -6.23664 0.40311 1 337 -6.21796 0.37284 1 338 -6.20377 0.34936 1 339 -6.18789 0.32292 Gap: 0.006 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=339, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O 0.00067 -0.04044 -0.31423 1 O -0.00127 0.00159 0.52714 2 O -0.45294 -0.00023 -0.65497 3 O 0.45281 -0.00015 -0.65540 4 O -0.01402 -0.01806 0.01027 5 O 0.01650 -0.04862 -0.38721 6 O -0.04662 0.00127 -0.01082 7 O 0.04872 0.00031 -0.00300 8 O -0.02233 0.08592 0.28964 9 O -0.00886 0.02224 0.05940 10 O 0.11218 -0.00178 -0.22566 11 O -0.10574 0.00103 -0.21694 12 O 0.00156 -0.03114 -0.21039 13 O -0.05132 -0.01332 0.15281 14 O 0.00064 0.03729 -0.31346 15 O -0.00044 0.00058 0.52615 16 O -0.45319 -0.00176 -0.65516 17 O 0.45267 -0.00187 -0.65553 18 O -0.01160 0.01627 0.00471 19 O 0.01612 0.03453 -0.36346 20 O -0.04402 -0.00954 -0.01958 21 O 0.04613 -0.00798 -0.01153 22 O -0.00099 -0.07760 0.30244 23 O -0.00274 -0.02918 0.03382 24 O -0.02026 -0.01028 0.07903 25 O 0.01214 -0.01003 0.08094 26 O 0.00127 -0.00237 -0.17355 27 O 0.01523 -0.08070 -0.02790 28 O -0.02823 -0.06793 0.00299 29 O 0.00140 -0.00098 -0.31963 30 O -0.00164 -0.00164 0.50835 31 O -0.45334 0.00193 -0.65558 32 O 0.45272 0.00199 -0.65595 33 O -0.01143 0.00076 0.02562 34 O 0.01621 -0.00490 0.61959 35 O -0.04192 0.00602 -0.02426 36 O 0.04443 0.00549 -0.01486 37 O 0.03230 -0.00348 0.00479 38 O -0.00526 -0.00174 0.02514 39 O -0.02487 0.01426 0.07526 40 O 0.01246 0.01191 0.07794 41 O 0.00164 0.07729 -0.00249 42 O -0.00417 0.08645 0.00123 43 O -0.00008 -0.00007 1.41070 44 O -0.00012 0.00099 1.40842 45 O -0.00004 0.00000 1.40752 46 Ru 0.00036 -0.00176 1.60195 47 Ru 0.00084 0.00130 -2.38300 48 Ru 0.00513 0.00854 0.42156 49 Ru -0.00728 0.00519 -0.58181 50 Ru -0.00424 0.02184 0.07860 51 Ru -0.00135 -0.00549 -0.00060 52 Ru -0.00961 0.08253 0.06533 53 Ru -0.01341 0.01223 0.07590 54 Ru 0.00039 0.00138 1.60154 55 Ru 0.00127 0.00686 -2.37893 56 Ru 0.00210 -0.02043 0.43553 57 Ru -0.00727 0.10926 -0.31739 58 Ru -0.00402 -0.02347 0.05763 59 Ru -0.00685 -0.01776 0.00346 60 Ru -0.00601 -0.09795 0.04829 61 Ru 0.00047 0.00031 1.60917 62 Ru 0.00159 -0.00832 -2.38374 63 Ru 0.00650 0.00504 0.39884 64 Ru -0.00792 -0.10877 -0.31924 65 Ru -0.00456 0.00360 -0.03741 66 Ru -0.00729 0.01976 0.01105 67 Ru 0.00501 0.00431 0.02328 68 O 0.00009 0.00607 0.10232 69 O -0.00314 0.04534 0.06402 70 O 0.01451 -0.02362 0.08445 71 O 0.06840 -0.01870 0.17354 72 Ti -0.00062 0.03452 -0.04856 73 Ti 0.00346 -0.01707 -0.13285 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200230 -0.004416 20.184962 ( 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 -0.008887 0.078100 23.301307 ( 0.0000, 0.0000, 0.0000) 9 O 3.198793 -0.008195 22.749693 ( 0.0000, 0.0000, 0.0000) 10 O 1.258894 1.550990 21.378484 ( 0.0000, 0.0000, 0.0000) 11 O 5.143231 1.551796 21.375472 ( 0.0000, 0.0000, 0.0000) 12 O -0.008321 -0.030711 25.862029 ( 0.0000, 0.0000, 0.0000) 13 O 4.425141 1.553059 24.665738 ( 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 3.199128 3.110337 20.187598 ( 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 -0.007221 3.019516 23.303182 ( 0.0000, 0.0000, 0.0000) 23 O 3.198678 3.109908 22.737666 ( 0.0000, 0.0000, 0.0000) 24 O 1.240298 4.671029 21.420205 ( 0.0000, 0.0000, 0.0000) 25 O 5.160554 4.670422 21.416208 ( 0.0000, 0.0000, 0.0000) 26 O -0.009310 3.134310 25.863008 ( 0.0000, 0.0000, 0.0000) 27 O 4.436096 4.673450 24.653309 ( 0.0000, 0.0000, 0.0000) 28 O 1.942645 4.672826 24.650633 ( 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 3.201244 6.217049 20.182413 ( 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 -0.004888 6.218625 23.604401 ( 0.0000, 0.0000, 0.0000) 38 O 3.199561 6.216156 22.736652 ( 0.0000, 0.0000, 0.0000) 39 O 1.241021 7.761052 21.420500 ( 0.0000, 0.0000, 0.0000) 40 O 5.160054 7.761622 21.416399 ( 0.0000, 0.0000, 0.0000) 41 O 4.435345 7.755060 24.679393 ( 0.0000, 0.0000, 0.0000) 42 O 1.943389 7.754840 24.668880 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002822 0.011268 21.335239 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201056 1.550308 21.467788 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188222 -0.002196 24.853889 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010416 1.550466 24.726197 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002812 3.093629 21.337255 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200959 4.664763 21.465481 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188378 3.108585 24.844226 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002143 6.216460 21.447962 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201233 7.769810 21.467852 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190326 6.214794 24.863526 ( 0.0000, 0.0000, 0.0000) 68 O 3.190271 6.183728 26.564256 ( 0.0000, 0.0000, 0.0000) 69 O 3.182919 3.103224 26.540137 ( 0.0000, 0.0000, 0.0000) 70 O 3.190813 0.021569 26.550341 ( 0.0000, 0.0000, 0.0000) 71 O 1.947544 1.551895 24.662637 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.006114 8.005967 24.490596 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005783 4.417676 24.491192 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:54:02 -1.99 +inf -533.430159 2 1 iter: 2 17:55:05 -2.19 -2.48 -539.918327 4 1 iter: 3 17:56:08 -2.63 -1.67 -533.597875 4 1 iter: 4 17:57:10 -2.91 -2.29 -533.613996 3 1 iter: 5 17:58:13 -3.43 -2.25 -533.164250 3 1 iter: 6 17:59:16 -4.04 -3.10 -533.154819 2 1 iter: 7 18:00:19 -4.42 -3.21 -533.148848 3 1 iter: 8 18:01:22 -4.53 -2.94 -533.170311 3 1 iter: 9 18:02:25 -4.51 -3.05 -533.180597 3 1 iter: 10 18:03:27 -4.55 -2.88 -533.171378 3 1 iter: 11 18:04:30 -4.77 -3.05 -533.165786 3 1 iter: 12 18:05:33 -4.92 -3.08 -533.157398 2 1 iter: 13 18:06:36 -5.09 -3.27 -533.154644 3 1 iter: 14 18:07:38 -4.83 -3.30 -533.147018 2 1 iter: 15 18:08:41 -5.22 -3.04 -533.146798 2 1 iter: 16 18:09:44 -5.65 -3.80 -533.147155 3 1 iter: 17 18:10:46 -5.89 -3.73 -533.146219 3 1 iter: 18 18:11:49 -6.26 -4.00 -533.146436 2 1 iter: 19 18:12:52 -6.34 -3.96 -533.147733 2 1 iter: 20 18:13:55 -6.79 -4.04 -533.146744 2 1 iter: 21 18:14:57 -6.62 -4.17 -533.147023 2 1 iter: 22 18:16:00 -6.72 -4.20 -533.147856 2 1 iter: 23 18:17:03 -6.98 -4.37 -533.147377 2 1 iter: 24 18:18:05 -7.13 -4.24 -533.147099 2 1 iter: 25 18:19:08 -7.53 -4.34 -533.147342 2 1 Converged after 25 iterations. Dipole moment: (-53.937525, -51.217532, -0.328290) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.379945 Potential: -588.808435 External: +0.000000 XC: -394.067978 Entropy (-ST): -1.846140 Local: +24.272196 -------------------------- Free energy: -534.070412 Extrapolated: -533.147342 Dipole-layer corrected work functions: 5.683812, 6.679815 eV Fermi level: -6.18181 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.26242 0.46084 0 337 -6.19111 0.34882 0 338 -6.17526 0.32241 0 339 -6.13954 0.26390 1 336 -6.21908 0.39473 1 337 -6.19947 0.36269 1 338 -6.18940 0.34598 1 339 -6.17189 0.31681 No gap Forces in eV/Ang: 0 O 0.00057 -0.04432 -0.31474 1 O -0.00072 0.00049 0.53280 2 O -0.45239 -0.00025 -0.65553 3 O 0.45236 -0.00018 -0.65580 4 O -0.00926 -0.02836 -0.03264 5 O 0.01640 -0.07566 -0.38887 6 O -0.04713 0.00090 -0.00722 7 O 0.04868 -0.00009 -0.00135 8 O -0.00447 -0.26034 0.35459 9 O -0.01013 0.05631 0.04971 10 O -0.01493 0.01912 -0.08089 11 O -0.02388 0.01683 -0.08268 12 O 0.00052 -0.10866 -0.13116 13 O 0.01640 0.01126 0.12529 14 O 0.00054 0.04209 -0.31404 15 O 0.00008 0.00192 0.53101 16 O -0.45316 -0.00244 -0.65498 17 O 0.45269 -0.00253 -0.65522 18 O -0.00447 0.02474 -0.02782 19 O 0.01567 0.06367 -0.36073 20 O -0.04529 -0.00843 -0.01850 21 O 0.04671 -0.00696 -0.01237 22 O -0.01002 0.24388 0.29696 23 O -0.00636 -0.03572 0.02616 24 O -0.02399 -0.03252 0.08767 25 O 0.01116 -0.03189 0.09104 26 O -0.00196 0.12199 -0.14285 27 O 0.06313 0.04908 0.00498 28 O -0.08267 0.06294 0.01405 29 O 0.00139 -0.00139 -0.32185 30 O -0.00113 -0.00185 0.50836 31 O -0.45330 0.00264 -0.65539 32 O 0.45271 0.00269 -0.65562 33 O -0.01282 0.00237 0.03686 34 O 0.01405 -0.00478 0.66901 35 O -0.04286 0.00525 -0.02325 36 O 0.04466 0.00483 -0.01578 37 O -0.00555 -0.02690 0.03584 38 O -0.00586 -0.00079 0.04213 39 O -0.02572 0.03356 0.08590 40 O 0.01044 0.03252 0.09210 41 O 0.05441 -0.05086 0.00146 42 O -0.03324 -0.00809 0.01891 43 O -0.00005 -0.00039 1.40997 44 O -0.00007 0.00131 1.40753 45 O 0.00001 0.00013 1.40479 46 Ru 0.00034 -0.00164 1.60129 47 Ru 0.00052 0.00157 -2.38560 48 Ru 0.00267 0.01383 0.43576 49 Ru -0.00629 0.00487 -0.57627 50 Ru -0.00524 -0.02865 0.07735 51 Ru 0.00235 -0.00583 -0.07569 52 Ru -0.00904 0.12706 0.11238 53 Ru 0.00065 -0.01802 0.08710 54 Ru 0.00038 0.00143 1.60104 55 Ru 0.00088 0.00808 -2.37716 56 Ru -0.00027 -0.02743 0.44757 57 Ru -0.00595 0.11316 -0.29334 58 Ru -0.00230 0.02650 0.04355 59 Ru -0.00459 -0.00488 0.01923 60 Ru -0.00862 -0.14714 0.08928 61 Ru 0.00048 0.00020 1.60977 62 Ru 0.00128 -0.00983 -2.38230 63 Ru 0.00453 0.00568 0.40844 64 Ru -0.00676 -0.11292 -0.29659 65 Ru 0.00047 0.00097 -0.22961 66 Ru -0.00643 0.00595 0.02459 67 Ru -0.00486 -0.01110 -0.02697 68 O -0.00708 0.02172 -0.01094 69 O 0.01190 0.05764 0.09578 70 O 0.01507 -0.04151 0.11064 71 O 0.01897 0.02136 0.13436 72 Ti -0.01376 0.32916 -0.14351 73 Ti -0.00715 -0.32110 -0.14721 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200023 -0.004856 20.184659 ( 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 -0.009084 0.076347 23.306754 ( 0.0000, 0.0000, 0.0000) 9 O 3.198625 -0.007323 22.750664 ( 0.0000, 0.0000, 0.0000) 10 O 1.259454 1.551263 21.375883 ( 0.0000, 0.0000, 0.0000) 11 O 5.142170 1.552069 21.372895 ( 0.0000, 0.0000, 0.0000) 12 O -0.008277 -0.031361 25.858947 ( 0.0000, 0.0000, 0.0000) 13 O 4.424630 1.553097 24.668060 ( 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 3.198993 3.110720 20.187309 ( 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 -0.007527 3.020590 23.307640 ( 0.0000, 0.0000, 0.0000) 23 O 3.198593 3.109228 22.738181 ( 0.0000, 0.0000, 0.0000) 24 O 1.239972 4.670580 21.421744 ( 0.0000, 0.0000, 0.0000) 25 O 5.160652 4.669980 21.417829 ( 0.0000, 0.0000, 0.0000) 26 O -0.009309 3.134625 25.860504 ( 0.0000, 0.0000, 0.0000) 27 O 4.436221 4.672948 24.653037 ( 0.0000, 0.0000, 0.0000) 28 O 1.942196 4.672549 24.650731 ( 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 3.201017 6.217083 20.183032 ( 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 -0.004755 6.218379 23.603060 ( 0.0000, 0.0000, 0.0000) 38 O 3.199457 6.216137 22.737159 ( 0.0000, 0.0000, 0.0000) 39 O 1.240644 7.761544 21.421988 ( 0.0000, 0.0000, 0.0000) 40 O 5.160160 7.762091 21.417999 ( 0.0000, 0.0000, 0.0000) 41 O 4.435396 7.755626 24.679175 ( 0.0000, 0.0000, 0.0000) 42 O 1.943572 7.755905 24.668958 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002740 0.011493 21.337074 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.201063 1.550204 21.467044 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188066 -0.000817 24.855860 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010514 1.550699 24.728516 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002765 3.093386 21.338625 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200850 4.664548 21.465760 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188251 3.106903 24.845795 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.002101 6.216512 21.446150 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.201097 7.770051 21.468268 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190321 6.214694 24.864030 ( 0.0000, 0.0000, 0.0000) 68 O 3.190163 6.184067 26.564594 ( 0.0000, 0.0000, 0.0000) 69 O 3.183039 3.104189 26.541649 ( 0.0000, 0.0000, 0.0000) 70 O 3.191100 0.020928 26.552182 ( 0.0000, 0.0000, 0.0000) 71 O 1.948434 1.552018 24.665319 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.006322 8.006580 24.490092 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005882 4.417392 24.489959 ( 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 18:21:22 -3.24 +inf -533.685591 2 1 iter: 2 18:22:25 -1.82 -2.27 -579.935852 37 1 iter: 3 18:23:33 -2.04 -1.35 -533.446213 32 1 iter: 4 18:24:36 -2.68 -2.49 -533.213785 3 1 iter: 5 18:25:38 -3.36 -2.79 -533.165918 3 1 iter: 6 18:26:41 -3.83 -3.19 -533.157019 3 1 iter: 7 18:27:44 -4.09 -3.20 -533.149420 2 1 iter: 8 18:28:46 -4.13 -3.22 -533.187971 2 1 iter: 9 18:29:49 -4.71 -2.92 -533.152699 2 1 iter: 10 18:30:52 -4.98 -3.43 -533.156895 2 1 iter: 11 18:31:54 -5.34 -3.89 -533.156151 2 1 iter: 12 18:32:57 -5.40 -3.82 -533.158682 2 1 iter: 13 18:34:00 -5.75 -3.65 -533.154327 2 1 iter: 14 18:35:02 -5.83 -4.02 -533.155685 2 1 iter: 15 18:36:05 -6.13 -4.12 -533.155342 2 1 iter: 16 18:37:08 -6.38 -4.17 -533.154598 2 1 iter: 17 18:38:10 -6.63 -4.30 -533.154768 2 1 iter: 18 18:39:13 -6.88 -4.33 -533.155013 2 1 iter: 19 18:40:17 -6.83 -4.48 -533.154625 2 1 iter: 20 18:41:19 -7.07 -4.68 -533.154402 2 1 iter: 21 18:42:22 -7.30 -4.44 -533.154882 2 1 iter: 22 18:43:25 -7.55 -4.67 -533.154779 2 1 Converged after 22 iterations. Dipole moment: (-53.898947, -51.169040, -0.326664) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.761995 Potential: -589.107415 External: +0.000000 XC: -394.151987 Entropy (-ST): -1.847078 Local: +24.266166 -------------------------- Free energy: -534.078317 Extrapolated: -533.154779 Dipole-layer corrected work functions: 5.683024, 6.674096 eV Fermi level: -6.17856 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25957 0.46143 0 337 -6.18890 0.35054 0 338 -6.17001 0.31909 0 339 -6.13681 0.26474 1 336 -6.21569 0.39451 1 337 -6.19581 0.36201 1 338 -6.18581 0.34540 1 339 -6.16835 0.31633 No gap Forces in eV/Ang: 0 O 0.00051 -0.04212 -0.31413 1 O -0.00061 0.00033 0.53131 2 O -0.45302 -0.00024 -0.65515 3 O 0.45299 -0.00017 -0.65539 4 O -0.00683 -0.03213 -0.02936 5 O 0.01552 -0.08215 -0.36556 6 O -0.04768 0.00085 -0.00936 7 O 0.04931 -0.00003 -0.00429 8 O -0.00827 -0.18099 0.18036 9 O -0.00930 0.05768 0.03763 10 O -0.03847 0.01582 -0.03293 11 O 0.00645 0.00957 -0.03565 12 O 0.00052 -0.09433 -0.05705 13 O 0.03179 0.01191 0.10182 14 O 0.00047 0.03975 -0.31347 15 O 0.00014 0.00217 0.52950 16 O -0.45361 -0.00228 -0.65439 17 O 0.45315 -0.00237 -0.65464 18 O -0.00274 0.02766 -0.02294 19 O 0.01511 0.07114 -0.34464 20 O -0.04496 -0.00716 -0.01754 21 O 0.04647 -0.00582 -0.01216 22 O -0.00757 0.17677 0.15996 23 O -0.00768 -0.03331 0.01816 24 O -0.02097 -0.02728 0.07606 25 O 0.00670 -0.02411 0.07916 26 O -0.00023 0.11660 -0.08473 27 O 0.04268 0.05307 0.01195 28 O -0.06212 0.06020 0.01689 29 O 0.00134 -0.00117 -0.32209 30 O -0.00101 -0.00193 0.50755 31 O -0.45377 0.00248 -0.65482 32 O 0.45319 0.00253 -0.65504 33 O -0.01255 0.00214 0.03773 34 O 0.01327 -0.00466 0.66310 35 O -0.04251 0.00398 -0.02236 36 O 0.04439 0.00360 -0.01574 37 O -0.00582 -0.02270 0.02250 38 O -0.00604 -0.00000 0.03394 39 O -0.02171 0.02726 0.07538 40 O 0.00596 0.02335 0.08185 41 O 0.03647 -0.05606 0.00424 42 O -0.02017 -0.01411 0.02056 43 O -0.00006 -0.00056 1.41498 44 O -0.00007 0.00146 1.41245 45 O 0.00002 0.00016 1.40929 46 Ru 0.00035 -0.00157 1.60182 47 Ru 0.00047 0.00161 -2.38362 48 Ru 0.00242 0.01144 0.43233 49 Ru -0.00643 0.00416 -0.56921 50 Ru -0.00806 -0.02337 0.05762 51 Ru -0.00286 -0.00503 -0.05867 52 Ru -0.00210 0.06719 0.10034 53 Ru 0.00573 -0.01345 0.10205 54 Ru 0.00039 0.00133 1.60156 55 Ru 0.00082 0.00817 -2.37479 56 Ru -0.00042 -0.02536 0.44426 57 Ru -0.00613 0.10847 -0.29068 58 Ru -0.00549 0.02725 0.02992 59 Ru -0.00437 -0.00707 0.03274 60 Ru -0.00571 -0.07943 0.08070 61 Ru 0.00048 0.00025 1.61023 62 Ru 0.00121 -0.00997 -2.38017 63 Ru 0.00429 0.00604 0.41282 64 Ru -0.00688 -0.10755 -0.29296 65 Ru -0.00180 0.00017 -0.18035 66 Ru -0.00607 0.01111 0.03811 67 Ru -0.00549 -0.00614 -0.03655 68 O -0.00526 0.01931 -0.01165 69 O 0.01979 0.06478 0.10652 70 O 0.01523 -0.05092 0.11607 71 O -0.01253 0.02260 0.10821 72 Ti -0.01054 0.20721 -0.11472 73 Ti -0.00832 -0.22179 -0.11713 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199496 -0.006456 20.183692 ( 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 -0.009747 0.073479 23.315133 ( 0.0000, 0.0000, 0.0000) 9 O 3.198124 -0.004555 22.753373 ( 0.0000, 0.0000, 0.0000) 10 O 1.259432 1.552064 21.370632 ( 0.0000, 0.0000, 0.0000) 11 O 5.140680 1.552660 21.367606 ( 0.0000, 0.0000, 0.0000) 12 O -0.008159 -0.034107 25.855084 ( 0.0000, 0.0000, 0.0000) 13 O 4.424619 1.553345 24.674656 ( 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 3.198662 3.112094 20.186536 ( 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 -0.008314 3.022159 23.314536 ( 0.0000, 0.0000, 0.0000) 23 O 3.198233 3.107330 22.739654 ( 0.0000, 0.0000, 0.0000) 24 O 1.238906 4.669412 21.425996 ( 0.0000, 0.0000, 0.0000) 25 O 5.160876 4.668954 21.422280 ( 0.0000, 0.0000, 0.0000) 26 O -0.009318 3.137054 25.856228 ( 0.0000, 0.0000, 0.0000) 27 O 4.436770 4.673107 24.653213 ( 0.0000, 0.0000, 0.0000) 28 O 1.940708 4.673065 24.651789 ( 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 3.200273 6.217185 20.185068 ( 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 -0.004576 6.217446 23.603356 ( 0.0000, 0.0000, 0.0000) 38 O 3.199115 6.216117 22.738672 ( 0.0000, 0.0000, 0.0000) 39 O 1.239494 7.762756 21.426171 ( 0.0000, 0.0000, 0.0000) 40 O 5.160387 7.763110 21.422517 ( 0.0000, 0.0000, 0.0000) 41 O 4.435861 7.755606 24.679174 ( 0.0000, 0.0000, 0.0000) 42 O 1.943833 7.757662 24.669904 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.002324 0.012038 21.340189 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200851 1.549901 21.465139 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.187947 0.001337 24.861671 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010452 1.550883 24.736703 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.002459 3.093041 21.340634 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200497 4.663939 21.467403 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188017 3.104140 24.850414 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001881 6.216602 21.441446 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200665 7.770864 21.470310 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190266 6.214534 24.864763 ( 0.0000, 0.0000, 0.0000) 68 O 3.189902 6.185045 26.565278 ( 0.0000, 0.0000, 0.0000) 69 O 3.183794 3.107745 26.546957 ( 0.0000, 0.0000, 0.0000) 70 O 3.192033 0.018263 26.558288 ( 0.0000, 0.0000, 0.0000) 71 O 1.949147 1.552653 24.672752 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.006790 8.010447 24.485485 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006199 4.413708 24.484023 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:45:39 -2.57 +inf -533.214008 3 1 iter: 2 18:46:42 -2.91 -2.89 -534.786518 3 1 iter: 3 18:47:45 -3.29 -1.94 -533.214975 3 1 iter: 4 18:48:48 -3.63 -2.75 -533.226653 3 1 iter: 5 18:49:50 -4.19 -2.65 -533.163958 3 1 iter: 6 18:50:53 -4.89 -3.41 -533.161507 2 1 iter: 7 18:51:56 -4.81 -3.35 -533.162782 2 1 iter: 8 18:52:58 -4.74 -3.61 -533.176386 3 1 iter: 9 18:54:01 -5.46 -3.26 -533.171221 3 1 iter: 10 18:55:04 -5.96 -3.39 -533.169133 2 1 iter: 11 18:56:07 -6.10 -3.54 -533.168098 3 1 iter: 12 18:57:09 -5.56 -3.50 -533.161686 2 1 iter: 13 18:58:12 -5.50 -3.43 -533.163309 2 1 iter: 14 18:59:15 -5.69 -3.68 -533.164256 2 1 iter: 15 19:00:17 -6.27 -4.06 -533.164462 2 1 iter: 16 19:01:20 -6.70 -4.04 -533.165118 2 1 iter: 17 19:02:23 -6.97 -4.22 -533.165213 2 1 iter: 18 19:03:25 -7.22 -4.38 -533.165060 2 1 iter: 19 19:04:28 -7.28 -4.40 -533.164648 2 1 iter: 20 19:05:30 -7.05 -4.29 -533.165437 2 1 iter: 21 19:06:33 -7.40 -4.49 -533.165477 2 1 Converged after 21 iterations. Dipole moment: (-53.771931, -50.847457, -0.325394) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.481630 Potential: -589.701042 External: +0.000000 XC: -394.288937 Entropy (-ST): -1.848127 Local: +24.266936 -------------------------- Free energy: -534.089540 Extrapolated: -533.165477 Dipole-layer corrected work functions: 5.682479, 6.669697 eV Fermi level: -6.17609 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25750 0.46198 0 337 -6.18808 0.35330 0 338 -6.16490 0.31471 0 339 -6.13528 0.26625 1 336 -6.21349 0.39496 1 337 -6.19245 0.36054 1 338 -6.18255 0.34410 1 339 -6.16541 0.31555 No gap Forces in eV/Ang: 0 O 0.00044 -0.03834 -0.31102 1 O -0.00034 -0.00036 0.53202 2 O -0.45232 -0.00014 -0.65479 3 O 0.45231 -0.00009 -0.65499 4 O -0.00462 -0.02746 -0.02381 5 O 0.01436 -0.09322 -0.32548 6 O -0.04805 0.00090 -0.00735 7 O 0.04955 0.00019 -0.00319 8 O -0.02076 0.01313 -0.04267 9 O -0.00592 0.05369 0.02066 10 O -0.04615 0.00258 0.02175 11 O 0.02845 -0.00563 0.02288 12 O -0.00281 -0.04192 0.04989 13 O 0.03321 0.01040 0.07625 14 O 0.00038 0.03607 -0.31095 15 O 0.00029 0.00326 0.52967 16 O -0.45244 -0.00187 -0.65363 17 O 0.45201 -0.00193 -0.65383 18 O -0.00116 0.01940 -0.01338 19 O 0.01423 0.08508 -0.31874 20 O -0.04455 -0.00436 -0.01577 21 O 0.04592 -0.00347 -0.01157 22 O -0.00429 -0.00995 -0.06122 23 O -0.00871 -0.02964 0.01523 24 O -0.01110 -0.01567 0.05240 25 O -0.00592 -0.00969 0.06033 26 O 0.00098 0.07477 0.01738 27 O -0.00391 0.03496 0.01706 28 O -0.00869 0.03045 0.01542 29 O 0.00125 -0.00078 -0.32164 30 O -0.00062 -0.00234 0.51061 31 O -0.45264 0.00200 -0.65409 32 O 0.45210 0.00204 -0.65427 33 O -0.01360 0.00210 0.03915 34 O 0.01209 -0.00417 0.65779 35 O -0.04174 0.00097 -0.02112 36 O 0.04344 0.00084 -0.01592 37 O -0.00519 -0.00896 -0.01057 38 O -0.00820 0.00166 0.02242 39 O -0.01234 0.01460 0.05391 40 O -0.00688 0.00584 0.06349 41 O -0.00217 -0.03993 0.01009 42 O 0.00686 -0.00558 0.02217 43 O -0.00004 -0.00131 1.41516 44 O -0.00005 0.00237 1.41227 45 O 0.00003 0.00004 1.40860 46 Ru 0.00034 -0.00128 1.59916 47 Ru 0.00035 0.00193 -2.38115 48 Ru 0.00127 0.00636 0.42817 49 Ru -0.00591 0.00211 -0.55432 50 Ru -0.01125 -0.02130 -0.00321 51 Ru -0.01073 -0.00002 -0.02076 52 Ru 0.00834 -0.03514 0.08596 53 Ru 0.00923 -0.01103 0.09010 54 Ru 0.00038 0.00117 1.59901 55 Ru 0.00065 0.00776 -2.37120 56 Ru -0.00108 -0.02131 0.44101 57 Ru -0.00573 0.09618 -0.29017 58 Ru -0.01166 0.02874 -0.00724 59 Ru -0.00502 -0.00934 0.04949 60 Ru -0.00107 0.04101 0.08564 61 Ru 0.00047 0.00013 1.60745 62 Ru 0.00100 -0.00994 -2.37708 63 Ru 0.00285 0.00711 0.42712 64 Ru -0.00625 -0.09370 -0.28996 65 Ru -0.00520 -0.00111 -0.05691 66 Ru -0.00663 0.01726 0.05327 67 Ru -0.00907 0.00165 -0.01916 68 O -0.00216 0.01437 -0.02375 69 O 0.04469 0.07762 0.11535 70 O 0.00791 -0.06132 0.09088 71 O -0.02476 0.00804 0.07715 72 Ti -0.00837 -0.06466 -0.00761 73 Ti -0.01474 0.02291 -0.01913 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198871 -0.008082 20.183049 ( 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 -0.010834 0.077886 23.319069 ( 0.0000, 0.0000, 0.0000) 9 O 3.197627 -0.001901 22.756580 ( 0.0000, 0.0000, 0.0000) 10 O 1.260237 1.552630 21.364239 ( 0.0000, 0.0000, 0.0000) 11 O 5.138594 1.553003 21.361275 ( 0.0000, 0.0000, 0.0000) 12 O -0.008092 -0.036571 25.853679 ( 0.0000, 0.0000, 0.0000) 13 O 4.424316 1.553388 24.682515 ( 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 3.198220 3.113403 20.186139 ( 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 -0.009115 3.016820 23.317290 ( 0.0000, 0.0000, 0.0000) 23 O 3.197821 3.105389 22.741689 ( 0.0000, 0.0000, 0.0000) 24 O 1.237756 4.668586 21.430294 ( 0.0000, 0.0000, 0.0000) 25 O 5.160986 4.668331 21.426869 ( 0.0000, 0.0000, 0.0000) 26 O -0.009361 3.138900 25.853629 ( 0.0000, 0.0000, 0.0000) 27 O 4.436962 4.672562 24.653798 ( 0.0000, 0.0000, 0.0000) 28 O 1.939786 4.672636 24.653490 ( 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 3.199364 6.217288 20.187355 ( 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 -0.004231 6.216636 23.607770 ( 0.0000, 0.0000, 0.0000) 38 O 3.198678 6.216111 22.740238 ( 0.0000, 0.0000, 0.0000) 39 O 1.238230 7.763617 21.430445 ( 0.0000, 0.0000, 0.0000) 40 O 5.160495 7.763670 21.427178 ( 0.0000, 0.0000, 0.0000) 41 O 4.436106 7.756343 24.679725 ( 0.0000, 0.0000, 0.0000) 42 O 1.944189 7.760062 24.671373 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001798 0.013166 21.340970 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200428 1.549642 21.464286 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188039 0.001859 24.867814 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010351 1.550834 24.746362 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001980 3.092157 21.340875 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.200017 4.663197 21.469503 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187902 3.103274 24.855531 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001525 6.216661 21.439677 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.200109 7.771892 21.472846 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190227 6.214612 24.866433 ( 0.0000, 0.0000, 0.0000) 68 O 3.189720 6.185939 26.567017 ( 0.0000, 0.0000, 0.0000) 69 O 3.184941 3.112105 26.552847 ( 0.0000, 0.0000, 0.0000) 70 O 3.192984 0.015032 26.564534 ( 0.0000, 0.0000, 0.0000) 71 O 1.949973 1.552786 24.681581 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.007084 8.012413 24.480115 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006487 4.411800 24.476730 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:08:48 -2.54 +inf -533.978357 3 1 iter: 2 19:09:51 -1.35 -2.06 -625.140300 35 1 iter: 3 19:10:54 -1.70 -1.19 -536.900742 36 1 iter: 4 19:11:57 -2.07 -1.91 -533.543302 3 1 iter: 5 19:13:00 -2.64 -2.45 -533.366596 3 1 iter: 6 19:14:03 -2.93 -2.57 -533.215963 3 1 iter: 7 19:15:05 -3.03 -2.89 -533.259907 3 1 iter: 8 19:16:08 -3.75 -2.50 -533.176629 2 1 iter: 9 19:17:11 -4.11 -3.46 -533.169024 3 1 iter: 10 19:18:14 -4.41 -3.51 -533.170622 3 1 iter: 11 19:19:16 -4.59 -3.57 -533.180118 3 1 iter: 12 19:20:19 -4.96 -3.26 -533.177469 2 1 iter: 13 19:21:22 -5.15 -3.34 -533.177638 2 1 iter: 14 19:22:25 -4.99 -3.39 -533.164927 3 1 iter: 15 19:23:28 -5.34 -3.45 -533.170697 3 1 iter: 16 19:24:30 -5.63 -3.79 -533.166981 2 1 iter: 17 19:25:33 -5.88 -3.85 -533.169561 2 1 iter: 18 19:26:36 -6.09 -4.00 -533.168218 2 1 iter: 19 19:27:39 -6.34 -4.30 -533.168068 2 1 iter: 20 19:28:42 -6.61 -4.12 -533.168226 2 1 iter: 21 19:29:45 -6.84 -4.43 -533.168237 2 1 iter: 22 19:30:47 -6.94 -4.37 -533.167975 2 1 iter: 23 19:31:50 -7.20 -4.29 -533.168652 2 1 iter: 24 19:32:53 -7.38 -4.52 -533.168493 2 1 iter: 25 19:33:55 -7.47 -4.69 -533.168340 2 1 Converged after 25 iterations. Dipole moment: (-53.618850, -50.772511, -0.322574) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +427.137420 Potential: -589.387246 External: +0.000000 XC: -394.265004 Entropy (-ST): -1.850722 Local: +24.271850 -------------------------- Free energy: -534.093701 Extrapolated: -533.168340 Dipole-layer corrected work functions: 5.684048, 6.662711 eV Fermi level: -6.17338 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25357 0.46026 0 337 -6.18775 0.35724 0 338 -6.16151 0.31358 0 339 -6.13345 0.26766 1 336 -6.21090 0.39514 1 337 -6.18828 0.35812 1 338 -6.17936 0.34329 1 339 -6.16072 0.31226 No gap Forces in eV/Ang: 0 O 0.00038 -0.03742 -0.30879 1 O -0.00003 -0.00043 0.53520 2 O -0.45257 -0.00019 -0.65690 3 O 0.45259 -0.00016 -0.65702 4 O -0.00095 -0.01830 -0.01816 5 O 0.01338 -0.10769 -0.31369 6 O -0.04917 0.00087 -0.00559 7 O 0.05047 0.00028 -0.00237 8 O -0.01658 0.04708 -0.13465 9 O -0.00130 0.03760 -0.01047 10 O -0.05553 -0.01563 0.08266 11 O 0.05048 -0.01782 0.08368 12 O -0.00634 -0.02699 0.09830 13 O 0.04244 0.00766 0.06100 14 O 0.00031 0.03517 -0.30910 15 O 0.00046 0.00345 0.53225 16 O -0.45258 -0.00203 -0.65539 17 O 0.45219 -0.00208 -0.65553 18 O 0.00195 0.00882 -0.00598 19 O 0.01313 0.10194 -0.31533 20 O -0.04512 -0.00207 -0.01560 21 O 0.04617 -0.00157 -0.01262 22 O 0.02365 -0.03866 -0.13495 23 O -0.00810 -0.02606 0.02420 24 O -0.01212 -0.00964 0.02913 25 O -0.00495 -0.00380 0.04201 26 O -0.00037 0.07129 0.07002 27 O -0.02060 0.03007 0.02114 28 O 0.01978 0.01622 0.00919 29 O 0.00117 -0.00034 -0.32209 30 O -0.00013 -0.00247 0.51336 31 O -0.45281 0.00223 -0.65587 32 O 0.45232 0.00227 -0.65599 33 O -0.00927 0.00246 0.02398 34 O 0.01086 -0.00380 0.65833 35 O -0.04187 -0.00149 -0.02156 36 O 0.04321 -0.00137 -0.01774 37 O -0.00808 0.00815 -0.06339 38 O -0.00802 0.00254 0.02338 39 O -0.01182 0.00747 0.03111 40 O -0.00643 -0.00014 0.04366 41 O -0.01335 -0.04005 0.01116 42 O 0.00886 -0.02153 0.01811 43 O -0.00003 -0.00144 1.40715 44 O -0.00004 0.00241 1.40400 45 O 0.00001 0.00021 1.40007 46 Ru 0.00031 -0.00044 1.59977 47 Ru 0.00022 0.00204 -2.39239 48 Ru -0.00007 0.00336 0.42345 49 Ru -0.00515 0.00087 -0.55318 50 Ru -0.01310 -0.01996 -0.01818 51 Ru -0.01345 0.00282 -0.00624 52 Ru 0.01449 -0.06420 0.08057 53 Ru 0.01328 -0.00751 0.03490 54 Ru 0.00036 0.00019 1.59968 55 Ru 0.00047 0.00683 -2.37981 56 Ru -0.00192 -0.01984 0.43747 57 Ru -0.00494 0.08683 -0.29283 58 Ru -0.01378 0.02475 -0.01744 59 Ru -0.00649 -0.01110 0.05539 60 Ru 0.00129 0.07962 0.10410 61 Ru 0.00045 0.00030 1.60851 62 Ru 0.00079 -0.00914 -2.38659 63 Ru 0.00099 0.00831 0.43824 64 Ru -0.00538 -0.08397 -0.29135 65 Ru -0.00727 -0.00146 -0.01337 66 Ru -0.00821 0.01970 0.05738 67 Ru -0.01210 0.00403 -0.03693 68 O 0.00109 0.00720 -0.03173 69 O 0.04258 0.06286 0.08132 70 O -0.00917 -0.05510 0.06193 71 O -0.03085 -0.00664 0.04028 72 Ti -0.01080 -0.15498 0.04982 73 Ti -0.01943 0.10652 0.04961 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198621 -0.009087 20.182304 ( 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 -0.011517 0.078514 23.319543 ( 0.0000, 0.0000, 0.0000) 9 O 3.197397 -0.000042 22.757588 ( 0.0000, 0.0000, 0.0000) 10 O 1.259230 1.552609 21.363636 ( 0.0000, 0.0000, 0.0000) 11 O 5.138907 1.552847 21.360705 ( 0.0000, 0.0000, 0.0000) 12 O -0.008192 -0.038458 25.854476 ( 0.0000, 0.0000, 0.0000) 13 O 4.425181 1.553630 24.686634 ( 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 3.198108 3.114107 20.185737 ( 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 -0.008987 3.015988 23.317077 ( 0.0000, 0.0000, 0.0000) 23 O 3.197504 3.104115 22.742861 ( 0.0000, 0.0000, 0.0000) 24 O 1.237064 4.667970 21.432609 ( 0.0000, 0.0000, 0.0000) 25 O 5.160969 4.667896 21.429538 ( 0.0000, 0.0000, 0.0000) 26 O -0.009386 3.141593 25.853448 ( 0.0000, 0.0000, 0.0000) 27 O 4.436973 4.673313 24.654409 ( 0.0000, 0.0000, 0.0000) 28 O 1.939421 4.673228 24.654236 ( 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 3.198841 6.217379 20.188722 ( 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 -0.004314 6.216403 23.607963 ( 0.0000, 0.0000, 0.0000) 38 O 3.198358 6.216156 22.741380 ( 0.0000, 0.0000, 0.0000) 39 O 1.237499 7.764207 21.432785 ( 0.0000, 0.0000, 0.0000) 40 O 5.160444 7.764007 21.429912 ( 0.0000, 0.0000, 0.0000) 41 O 4.436223 7.755444 24.680110 ( 0.0000, 0.0000, 0.0000) 42 O 1.944279 7.760269 24.672262 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.001357 0.012903 21.341276 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.200050 1.549591 21.463484 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.188303 0.001420 24.871789 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.010056 1.550559 24.750303 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.001552 3.092585 21.340852 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.199731 4.662737 21.471322 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187845 3.103810 24.859527 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.001282 6.216652 21.437558 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.199757 7.772617 21.474860 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189946 6.214654 24.866009 ( 0.0000, 0.0000, 0.0000) 68 O 3.189646 6.186468 26.566803 ( 0.0000, 0.0000, 0.0000) 69 O 3.186221 3.114963 26.556773 ( 0.0000, 0.0000, 0.0000) 70 O 3.193180 0.012753 26.568210 ( 0.0000, 0.0000, 0.0000) 71 O 1.949658 1.552840 24.685646 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.007457 8.011750 24.478765 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006999 4.411506 24.474773 ( 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 19:36:10 -3.06 +inf -533.737779 3 1 iter: 2 19:37:13 -1.78 -2.24 -583.638476 34 1 iter: 3 19:38:16 -1.99 -1.34 -533.412294 36 1 iter: 4 19:39:19 -2.72 -2.55 -533.202352 3 1 iter: 5 19:40:22 -3.31 -3.03 -533.176744 3 1 iter: 6 19:41:25 -3.83 -3.08 -533.175757 3 1 iter: 7 19:42:27 -4.13 -3.11 -533.167760 3 1 iter: 8 19:43:30 -4.16 -3.14 -533.183715 3 1 iter: 9 19:44:33 -4.79 -3.29 -533.169561 3 1 iter: 10 19:45:36 -4.87 -3.24 -533.173780 2 1 iter: 11 19:46:38 -5.29 -3.89 -533.172578 2 1 iter: 12 19:47:41 -5.46 -4.01 -533.173145 2 1 iter: 13 19:48:44 -5.69 -3.92 -533.173462 2 1 iter: 14 19:49:46 -5.93 -4.06 -533.172874 2 1 iter: 15 19:50:49 -6.20 -4.05 -533.170391 2 1 iter: 16 19:51:52 -6.43 -3.85 -533.171902 2 1 iter: 17 19:52:55 -6.59 -4.46 -533.171929 2 1 iter: 18 19:53:57 -6.83 -4.57 -533.171685 2 1 iter: 19 19:55:00 -7.09 -4.63 -533.171641 2 1 iter: 20 19:56:03 -7.41 -4.41 -533.171710 2 1 Converged after 20 iterations. Dipole moment: (-53.513577, -50.489729, -0.322612) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +426.778861 Potential: -589.105664 External: +0.000000 XC: -394.195667 Entropy (-ST): -1.850746 Local: +24.276134 -------------------------- Free energy: -534.097083 Extrapolated: -533.171710 Dipole-layer corrected work functions: 5.683059, 6.661835 eV Fermi level: -6.17245 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25306 0.46086 0 337 -6.18635 0.35646 0 338 -6.15982 0.31231 0 339 -6.13264 0.26785 1 336 -6.21046 0.39594 1 337 -6.18758 0.35851 1 338 -6.17819 0.34290 1 339 -6.15926 0.31139 No gap Forces in eV/Ang: 0 O 0.00028 -0.03647 -0.30969 1 O 0.00006 -0.00064 0.53454 2 O -0.45380 -0.00017 -0.65553 3 O 0.45383 -0.00014 -0.65565 4 O -0.00103 -0.01183 -0.00186 5 O 0.01172 -0.11631 -0.30623 6 O -0.04987 0.00095 -0.00723 7 O 0.05128 0.00050 -0.00467 8 O -0.01330 0.05622 -0.10156 9 O -0.00053 0.02636 -0.01464 10 O -0.04004 -0.01380 0.06891 11 O 0.03125 -0.01370 0.06897 12 O -0.00593 -0.01029 0.08456 13 O 0.02118 0.00427 0.08886 14 O 0.00023 0.03411 -0.31000 15 O 0.00043 0.00369 0.53131 16 O -0.45374 -0.00193 -0.65398 17 O 0.45340 -0.00197 -0.65408 18 O 0.00154 0.00529 0.00626 19 O 0.01098 0.11131 -0.31177 20 O -0.04546 -0.00003 -0.01598 21 O 0.04649 0.00006 -0.01417 22 O 0.02302 -0.06336 -0.10411 23 O -0.00730 -0.02453 0.02843 24 O -0.00981 -0.00132 0.01318 25 O -0.00811 0.00378 0.02663 26 O -0.00212 0.03929 0.06983 27 O -0.02587 0.01197 0.01378 28 O 0.02398 -0.00361 0.00427 29 O 0.00101 -0.00000 -0.32337 30 O 0.00009 -0.00256 0.51357 31 O -0.45398 0.00213 -0.65446 32 O 0.45352 0.00218 -0.65455 33 O -0.00665 0.00139 0.02517 34 O 0.00914 -0.00384 0.65481 35 O -0.04180 -0.00387 -0.02270 36 O 0.04312 -0.00351 -0.02025 37 O -0.00531 0.01180 -0.05185 38 O -0.01020 0.00366 0.02517 39 O -0.00992 -0.00025 0.01763 40 O -0.00783 -0.00586 0.02775 41 O -0.01544 -0.02106 0.01226 42 O 0.00373 -0.00922 0.01368 43 O -0.00001 -0.00185 1.41500 44 O -0.00005 0.00294 1.41174 45 O -0.00003 0.00016 1.40793 46 Ru 0.00030 -0.00029 1.60107 47 Ru 0.00017 0.00208 -2.38841 48 Ru -0.00027 0.00016 0.41962 49 Ru -0.00478 0.00050 -0.55554 50 Ru -0.01093 -0.00647 -0.01950 51 Ru -0.01172 0.00433 0.01935 52 Ru 0.01591 -0.05022 0.04407 53 Ru 0.01115 -0.00013 -0.01028 54 Ru 0.00035 -0.00001 1.60099 55 Ru 0.00040 0.00641 -2.37542 56 Ru -0.00176 -0.01718 0.43612 57 Ru -0.00453 0.08298 -0.29708 58 Ru -0.01128 0.00055 -0.01655 59 Ru -0.00789 -0.01010 0.04491 60 Ru 0.00230 0.06952 0.07582 61 Ru 0.00043 0.00033 1.61008 62 Ru 0.00067 -0.00876 -2.38250 63 Ru 0.00036 0.00875 0.45191 64 Ru -0.00510 -0.08004 -0.29475 65 Ru -0.00760 -0.00091 0.02625 66 Ru -0.00900 0.01489 0.04202 67 Ru -0.01331 0.00222 -0.01688 68 O 0.00137 0.00438 -0.03257 69 O 0.02556 0.06043 0.06020 70 O -0.00957 -0.06282 0.06476 71 O -0.00168 -0.00894 0.04936 72 Ti -0.00581 -0.15654 0.05250 73 Ti -0.01405 0.12317 0.05508 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197500 -0.012908 20.180385 ( 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 -0.014398 0.085842 23.321866 ( 0.0000, 0.0000, 0.0000) 9 O 3.196489 0.006933 22.761763 ( 0.0000, 0.0000, 0.0000) 10 O 1.256847 1.552375 21.359082 ( 0.0000, 0.0000, 0.0000) 11 O 5.138466 1.552247 21.356301 ( 0.0000, 0.0000, 0.0000) 12 O -0.008616 -0.045154 25.856957 ( 0.0000, 0.0000, 0.0000) 13 O 4.427100 1.554242 24.706216 ( 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 3.197536 3.116795 20.185001 ( 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 -0.008283 3.007200 23.316962 ( 0.0000, 0.0000, 0.0000) 23 O 3.196215 3.098787 22.748406 ( 0.0000, 0.0000, 0.0000) 24 O 1.234185 4.666026 21.441549 ( 0.0000, 0.0000, 0.0000) 25 O 5.160756 4.666683 21.440057 ( 0.0000, 0.0000, 0.0000) 26 O -0.009589 3.150452 25.852735 ( 0.0000, 0.0000, 0.0000) 27 O 4.436433 4.674387 24.656529 ( 0.0000, 0.0000, 0.0000) 28 O 1.938587 4.673429 24.657253 ( 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 3.196745 6.217706 20.194489 ( 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 -0.004313 6.215880 23.610214 ( 0.0000, 0.0000, 0.0000) 38 O 3.196871 6.216401 22.746276 ( 0.0000, 0.0000, 0.0000) 39 O 1.234423 7.766086 21.441949 ( 0.0000, 0.0000, 0.0000) 40 O 5.160190 7.764921 21.440633 ( 0.0000, 0.0000, 0.0000) 41 O 4.436311 7.753805 24.681889 ( 0.0000, 0.0000, 0.0000) 42 O 1.944524 7.762628 24.675785 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000421 0.013129 21.342081 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.198467 1.549463 21.462150 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.189549 -0.000209 24.886688 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008972 1.549956 24.765001 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000172 3.092463 21.340551 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.198369 4.660697 21.478484 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187702 3.106117 24.875100 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000163 6.216642 21.432490 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.198154 7.775590 21.482626 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188740 6.214898 24.865716 ( 0.0000, 0.0000, 0.0000) 68 O 3.189417 6.188434 26.567045 ( 0.0000, 0.0000, 0.0000) 69 O 3.190632 3.126978 26.572037 ( 0.0000, 0.0000, 0.0000) 70 O 3.193914 0.002706 26.583803 ( 0.0000, 0.0000, 0.0000) 71 O 1.950328 1.552502 24.704072 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.008668 8.006363 24.474043 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008803 4.413748 24.466978 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:58:17 -1.97 +inf -533.263118 3 1 iter: 2 19:59:21 -2.09 -2.49 -547.498645 3 1 iter: 3 20:00:23 -2.29 -1.56 -533.389414 3 1 iter: 4 20:01:26 -2.94 -2.48 -533.257539 4 1 iter: 5 20:02:29 -3.79 -2.67 -533.199034 3 1 iter: 6 20:03:32 -3.97 -3.12 -533.178612 3 1 iter: 7 20:04:34 -4.58 -3.17 -533.179407 2 1 iter: 8 20:05:37 -5.06 -3.25 -533.189476 2 1 iter: 9 20:06:40 -5.01 -3.21 -533.179294 2 1 iter: 10 20:07:43 -4.91 -3.31 -533.181636 3 1 iter: 11 20:08:45 -5.16 -3.53 -533.181153 2 1 iter: 12 20:09:48 -5.43 -3.69 -533.180348 3 1 iter: 13 20:10:50 -5.57 -3.49 -533.179559 3 1 iter: 14 20:11:53 -5.74 -3.87 -533.182621 2 1 iter: 15 20:12:56 -5.88 -3.70 -533.178034 2 1 iter: 16 20:13:59 -6.44 -3.86 -533.179108 2 1 iter: 17 20:15:01 -6.46 -4.10 -533.178897 2 1 iter: 18 20:16:04 -6.42 -4.01 -533.178855 2 1 iter: 19 20:17:07 -6.56 -4.14 -533.178398 2 1 iter: 20 20:18:09 -6.99 -3.94 -533.179435 2 1 iter: 21 20:19:12 -7.07 -4.27 -533.178922 2 1 iter: 22 20:20:15 -6.84 -4.19 -533.180023 2 1 iter: 23 20:21:17 -7.00 -4.50 -533.179572 2 1 iter: 24 20:22:20 -7.27 -4.52 -533.179787 2 1 iter: 25 20:23:23 -7.73 -4.77 -533.179556 2 1 Converged after 25 iterations. Dipole moment: (-53.115219, -49.603009, -0.320551) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.975349 Potential: -587.653994 External: +0.000000 XC: -393.863054 Entropy (-ST): -1.851447 Local: +24.287867 -------------------------- Free energy: -534.105280 Extrapolated: -533.179556 Dipole-layer corrected work functions: 5.683856, 6.656381 eV Fermi level: -6.17012 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25033 0.46029 0 337 -6.18494 0.35799 0 338 -6.15406 0.30662 0 339 -6.13081 0.26864 1 336 -6.20947 0.39809 1 337 -6.18549 0.35891 1 338 -6.17532 0.34200 1 339 -6.15189 0.30303 No gap Forces in eV/Ang: 0 O 0.00016 -0.03642 -0.30670 1 O 0.00048 -0.00120 0.53897 2 O -0.45230 -0.00011 -0.65695 3 O 0.45233 -0.00012 -0.65696 4 O 0.00070 0.01688 0.03141 5 O 0.00840 -0.14179 -0.28634 6 O -0.04988 0.00116 -0.00275 7 O 0.05062 0.00099 -0.00148 8 O 0.02164 -0.02041 -0.00786 9 O 0.00145 -0.01045 -0.01939 10 O -0.00572 -0.01698 0.08043 11 O -0.01143 -0.01257 0.07057 12 O -0.00528 0.01735 0.06033 13 O -0.05445 0.00446 0.08804 14 O 0.00013 0.03353 -0.30750 15 O 0.00039 0.00432 0.53531 16 O -0.45231 -0.00189 -0.65482 17 O 0.45209 -0.00190 -0.65474 18 O -0.00018 -0.00908 0.02306 19 O 0.00553 0.13835 -0.30535 20 O -0.04695 0.00461 -0.01530 21 O 0.04685 0.00399 -0.01558 22 O 0.01686 -0.00904 -0.01223 23 O 0.00075 -0.00206 0.03413 24 O 0.01233 0.00816 -0.04862 25 O -0.00379 0.00973 -0.04922 26 O -0.00909 -0.02000 0.07828 27 O -0.02653 -0.00827 0.00364 28 O 0.02679 -0.03017 -0.00482 29 O 0.00067 0.00086 -0.32573 30 O 0.00098 -0.00283 0.52041 31 O -0.45255 0.00205 -0.65536 32 O 0.45223 0.00210 -0.65529 33 O 0.01053 -0.00069 0.00886 34 O 0.00547 -0.00380 0.65787 35 O -0.04213 -0.00928 -0.02344 36 O 0.04230 -0.00862 -0.02349 37 O -0.00401 0.02354 -0.05685 38 O -0.00846 0.00845 0.05867 39 O 0.01316 -0.00774 -0.04181 40 O -0.00324 -0.00829 -0.04952 41 O -0.01362 -0.00457 0.01510 42 O -0.01286 -0.02710 -0.00337 43 O 0.00004 -0.00320 1.41203 44 O -0.00006 0.00468 1.40840 45 O -0.00017 0.00005 1.40441 46 Ru 0.00021 0.00015 1.59602 47 Ru 0.00003 0.00208 -2.39369 48 Ru -0.00261 -0.01222 0.41684 49 Ru -0.00198 -0.00132 -0.55836 50 Ru -0.00548 0.02548 0.02748 51 Ru -0.00929 0.00919 0.09128 52 Ru 0.01468 -0.00524 0.03150 53 Ru 0.00074 0.00204 -0.11609 54 Ru 0.00022 -0.00054 1.59597 55 Ru 0.00015 0.00448 -2.37786 56 Ru -0.00241 -0.00787 0.43810 57 Ru -0.00106 0.06559 -0.31066 58 Ru 0.00070 -0.04878 0.03555 59 Ru -0.01275 -0.01118 0.02082 60 Ru 0.01465 0.02820 0.02246 61 Ru 0.00029 0.00042 1.60649 62 Ru 0.00027 -0.00683 -2.38600 63 Ru -0.00426 0.01037 0.49492 64 Ru -0.00208 -0.06166 -0.30551 65 Ru -0.00950 -0.00190 0.12180 66 Ru -0.01041 -0.00097 -0.00134 67 Ru -0.00942 0.00234 0.01307 68 O 0.00413 -0.00911 -0.03175 69 O 0.00771 0.08763 0.00653 70 O 0.01548 -0.08167 -0.01843 71 O 0.08142 -0.01150 0.13719 72 Ti 0.00407 -0.05226 0.02782 73 Ti 0.00082 0.05385 0.06286 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197322 -0.013538 20.180221 ( 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 -0.014726 0.085316 23.322258 ( 0.0000, 0.0000, 0.0000) 9 O 3.196327 0.008576 22.761933 ( 0.0000, 0.0000, 0.0000) 10 O 1.255447 1.551931 21.360966 ( 0.0000, 0.0000, 0.0000) 11 O 5.138962 1.551760 21.358063 ( 0.0000, 0.0000, 0.0000) 12 O -0.008866 -0.046699 25.858508 ( 0.0000, 0.0000, 0.0000) 13 O 4.427112 1.554602 24.711596 ( 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 3.197487 3.117249 20.185058 ( 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 -0.007640 3.007133 23.316689 ( 0.0000, 0.0000, 0.0000) 23 O 3.195903 3.097473 22.750033 ( 0.0000, 0.0000, 0.0000) 24 O 1.233773 4.665598 21.442732 ( 0.0000, 0.0000, 0.0000) 25 O 5.160596 4.666477 21.441662 ( 0.0000, 0.0000, 0.0000) 26 O -0.009754 3.153094 25.853943 ( 0.0000, 0.0000, 0.0000) 27 O 4.435961 4.675041 24.657058 ( 0.0000, 0.0000, 0.0000) 28 O 1.938718 4.673468 24.657570 ( 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 3.196456 6.217782 20.195979 ( 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 -0.004522 6.216242 23.607873 ( 0.0000, 0.0000, 0.0000) 38 O 3.196374 6.216616 22.748406 ( 0.0000, 0.0000, 0.0000) 39 O 1.233986 7.766494 21.443305 ( 0.0000, 0.0000, 0.0000) 40 O 5.160016 7.765060 21.442290 ( 0.0000, 0.0000, 0.0000) 41 O 4.436151 7.752664 24.682455 ( 0.0000, 0.0000, 0.0000) 42 O 1.944261 7.762147 24.676409 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.000956 0.012953 21.343080 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197922 1.549634 21.463036 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190127 -0.000727 24.890595 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008622 1.549733 24.765265 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000600 3.092298 21.341336 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197883 4.660054 21.480637 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.187883 3.107257 24.879265 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000230 6.216581 21.432106 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197641 7.776289 21.484520 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188166 6.214980 24.864866 ( 0.0000, 0.0000, 0.0000) 68 O 3.189434 6.188757 26.566020 ( 0.0000, 0.0000, 0.0000) 69 O 3.192089 3.131221 26.575956 ( 0.0000, 0.0000, 0.0000) 70 O 3.194195 -0.001020 26.587078 ( 0.0000, 0.0000, 0.0000) 71 O 1.951443 1.552317 24.709746 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.008975 8.003138 24.474993 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.009368 4.415717 24.467969 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:25:38 -3.12 +inf -533.325492 3 1 iter: 2 20:26:41 -2.40 -2.55 -548.614593 3 1 iter: 3 20:27:44 -2.62 -1.53 -533.308572 4 1 iter: 4 20:28:47 -3.18 -2.56 -533.198540 3 1 iter: 5 20:29:49 -3.83 -3.37 -533.188036 2 1 iter: 6 20:30:52 -4.46 -3.57 -533.186296 3 1 iter: 7 20:31:55 -4.85 -3.49 -533.181121 3 1 iter: 8 20:32:57 -5.19 -3.41 -533.179736 2 1 iter: 9 20:34:00 -5.22 -3.38 -533.182712 2 1 iter: 10 20:35:02 -5.44 -3.93 -533.184097 2 1 iter: 11 20:36:05 -6.06 -3.83 -533.181802 2 1 iter: 12 20:37:08 -5.98 -3.85 -533.182609 2 1 iter: 13 20:38:10 -5.98 -4.26 -533.181857 2 1 iter: 14 20:39:13 -6.40 -4.30 -533.182069 2 1 iter: 15 20:40:16 -6.61 -3.99 -533.182488 2 1 iter: 16 20:41:18 -6.86 -4.56 -533.182733 2 1 iter: 17 20:42:21 -7.23 -4.56 -533.182445 2 1 iter: 18 20:43:23 -7.36 -4.70 -533.182695 2 1 iter: 19 20:44:26 -7.68 -4.68 -533.182559 2 1 Converged after 19 iterations. Dipole moment: (-53.028362, -49.188097, -0.320953) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +424.349272 Potential: -587.147367 External: +0.000000 XC: -393.745997 Entropy (-ST): -1.850842 Local: +24.286955 -------------------------- Free energy: -534.107980 Extrapolated: -533.182559 Dipole-layer corrected work functions: 5.682693, 6.656437 eV Fermi level: -6.16957 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25027 0.46099 0 337 -6.18406 0.35744 0 338 -6.15259 0.30511 0 339 -6.12998 0.26821 1 336 -6.20917 0.39848 1 337 -6.18555 0.35992 1 338 -6.17488 0.34219 1 339 -6.15115 0.30273 No gap Forces in eV/Ang: 0 O 0.00004 -0.03628 -0.30640 1 O 0.00046 -0.00140 0.54035 2 O -0.45293 -0.00008 -0.65546 3 O 0.45297 -0.00009 -0.65547 4 O 0.00066 0.02854 0.04387 5 O 0.00590 -0.14409 -0.26888 6 O -0.05060 0.00125 -0.00156 7 O 0.05144 0.00128 -0.00100 8 O 0.02015 -0.04857 0.04532 9 O 0.00244 -0.02108 0.00286 10 O 0.02108 -0.00873 0.05606 11 O -0.03556 -0.00378 0.05084 12 O -0.00271 0.02395 0.01018 13 O -0.04309 0.00097 0.06668 14 O 0.00003 0.03296 -0.30691 15 O 0.00025 0.00424 0.53678 16 O -0.45293 -0.00179 -0.65343 17 O 0.45276 -0.00178 -0.65333 18 O -0.00103 -0.01740 0.03097 19 O 0.00277 0.13854 -0.28918 20 O -0.04700 0.00668 -0.01362 21 O 0.04707 0.00567 -0.01513 22 O 0.01119 0.01622 0.04375 23 O 0.00291 0.00776 0.03422 24 O 0.01824 0.00998 -0.05798 25 O -0.01107 0.00788 -0.06283 26 O -0.00662 -0.03730 0.03251 27 O -0.01687 -0.01665 -0.00514 28 O 0.01373 -0.03447 -0.00524 29 O 0.00043 0.00101 -0.32461 30 O 0.00096 -0.00265 0.52125 31 O -0.45319 0.00190 -0.65392 32 O 0.45293 0.00195 -0.65385 33 O 0.01285 -0.00334 0.01323 34 O 0.00301 -0.00385 0.66586 35 O -0.04189 -0.01159 -0.02238 36 O 0.04226 -0.01078 -0.02391 37 O -0.00158 0.01219 -0.02344 38 O -0.00648 0.00791 0.04785 39 O 0.01844 -0.01092 -0.05223 40 O -0.01072 -0.00962 -0.06482 41 O -0.00934 0.01608 0.01276 42 O -0.01421 -0.01114 -0.00226 43 O 0.00003 -0.00369 1.41473 44 O -0.00010 0.00524 1.41123 45 O -0.00024 -0.00001 1.40730 46 Ru 0.00020 0.00016 1.59869 47 Ru 0.00003 0.00193 -2.38862 48 Ru -0.00208 -0.01319 0.42167 49 Ru -0.00176 -0.00114 -0.55578 50 Ru -0.00252 0.01458 0.01469 51 Ru -0.00545 0.01141 0.08417 52 Ru 0.00900 0.00781 -0.00216 53 Ru 0.00245 0.00372 -0.08217 54 Ru 0.00020 -0.00062 1.59850 55 Ru 0.00014 0.00409 -2.37285 56 Ru -0.00157 -0.00592 0.44479 57 Ru -0.00082 0.06547 -0.30721 58 Ru 0.00119 -0.03850 0.02228 59 Ru -0.00774 -0.00160 0.00115 60 Ru 0.01369 0.00016 0.00916 61 Ru 0.00026 0.00050 1.60912 62 Ru 0.00021 -0.00625 -2.38061 63 Ru -0.00374 0.00969 0.51300 64 Ru -0.00203 -0.06120 -0.30179 65 Ru -0.00465 -0.00262 0.11315 66 Ru -0.00602 -0.01515 -0.02179 67 Ru -0.00924 -0.00174 0.02385 68 O 0.00121 -0.01104 -0.01277 69 O 0.00953 0.09528 -0.00654 70 O 0.01620 -0.07740 -0.01226 71 O 0.07133 -0.00622 0.13518 72 Ti 0.00964 0.03526 0.01330 73 Ti 0.00690 -0.02090 0.03746 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197251 -0.013316 20.181073 ( 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 -0.014497 0.082296 23.323304 ( 0.0000, 0.0000, 0.0000) 9 O 3.196281 0.009563 22.761784 ( 0.0000, 0.0000, 0.0000) 10 O 1.254198 1.551224 21.365466 ( 0.0000, 0.0000, 0.0000) 11 O 5.139117 1.551122 21.362338 ( 0.0000, 0.0000, 0.0000) 12 O -0.009203 -0.047528 25.860212 ( 0.0000, 0.0000, 0.0000) 13 O 4.426447 1.555046 24.717321 ( 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 3.197491 3.117138 20.185825 ( 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 -0.006609 3.008986 23.317179 ( 0.0000, 0.0000, 0.0000) 23 O 3.195695 3.096545 22.752152 ( 0.0000, 0.0000, 0.0000) 24 O 1.233963 4.665416 21.442097 ( 0.0000, 0.0000, 0.0000) 25 O 5.160102 4.666444 21.441309 ( 0.0000, 0.0000, 0.0000) 26 O -0.010028 3.155025 25.855994 ( 0.0000, 0.0000, 0.0000) 27 O 4.435130 4.675584 24.657359 ( 0.0000, 0.0000, 0.0000) 28 O 1.939154 4.672957 24.657468 ( 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 3.196573 6.217762 20.197608 ( 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 -0.004864 6.216939 23.603667 ( 0.0000, 0.0000, 0.0000) 38 O 3.195774 6.217025 22.751462 ( 0.0000, 0.0000, 0.0000) 39 O 1.234168 7.766617 21.442972 ( 0.0000, 0.0000, 0.0000) 40 O 5.159504 7.764957 21.441935 ( 0.0000, 0.0000, 0.0000) 41 O 4.435746 7.751598 24.683190 ( 0.0000, 0.0000, 0.0000) 42 O 1.943623 7.760998 24.676780 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.001510 0.012647 21.344511 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.197284 1.550129 21.465770 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.190904 -0.001174 24.893790 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.008162 1.549556 24.762575 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.000981 3.091721 21.342728 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.197306 4.659492 21.482634 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.188385 3.108494 24.883256 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.000666 6.216430 21.433896 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.197075 7.776489 21.485669 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.187316 6.215003 24.863912 ( 0.0000, 0.0000, 0.0000) 68 O 3.189481 6.188745 26.564452 ( 0.0000, 0.0000, 0.0000) 69 O 3.193885 3.137416 26.579355 ( 0.0000, 0.0000, 0.0000) 70 O 3.194731 -0.006292 26.589531 ( 0.0000, 0.0000, 0.0000) 71 O 1.953852 1.552064 24.717393 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.009044 8.000108 24.477576 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.009799 4.417620 24.471363 ( 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 20:46:41 -2.96 +inf -533.316226 3 1 iter: 2 20:47:44 -2.18 -2.47 -550.662742 3 1 iter: 3 20:48:47 -2.35 -1.52 -533.396443 3 1 iter: 4 20:49:49 -3.01 -2.56 -533.239718 3 1 iter: 5 20:50:52 -3.69 -2.78 -533.204452 3 1 iter: 6 20:51:55 -4.03 -3.22 -533.187739 3 1 iter: 7 20:52:58 -4.45 -3.67 -533.186289 2 1 iter: 8 20:54:00 -5.10 -3.61 -533.193141 2 1 iter: 9 20:55:04 -5.15 -3.41 -533.186734 2 1 iter: 10 20:56:07 -5.48 -3.84 -533.188221 2 1 iter: 11 20:57:10 -5.66 -3.81 -533.188267 2 1 iter: 12 20:58:13 -5.94 -3.95 -533.187682 3 1 iter: 13 20:59:16 -6.17 -3.87 -533.187688 2 1 iter: 14 21:00:19 -6.27 -4.14 -533.187928 2 1 iter: 15 21:01:22 -6.08 -4.08 -533.184008 2 1 iter: 16 21:02:25 -6.31 -3.65 -533.187126 2 1 iter: 17 21:03:28 -6.98 -4.37 -533.186909 2 1 iter: 18 21:04:31 -7.11 -4.50 -533.186931 2 1 iter: 19 21:05:34 -7.15 -4.35 -533.186926 2 1 iter: 20 21:06:37 -7.29 -4.67 -533.186882 2 1 iter: 21 21:07:40 -7.46 -4.74 -533.186529 1 1 Converged after 21 iterations. Dipole moment: (-52.992466, -48.613235, -0.321028) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +423.784014 Potential: -586.674667 External: +0.000000 XC: -393.648655 Entropy (-ST): -1.851076 Local: +24.278316 -------------------------- Free energy: -534.112067 Extrapolated: -533.186529 Dipole-layer corrected work functions: 5.683599, 6.657571 eV Fermi level: -6.17058 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25071 0.46017 0 337 -6.18567 0.35843 0 338 -6.15366 0.30518 0 339 -6.13026 0.26703 1 336 -6.21022 0.39855 1 337 -6.18650 0.35981 1 338 -6.17623 0.34273 1 339 -6.15371 0.30528 No gap Forces in eV/Ang: 0 O 0.00004 -0.03595 -0.30744 1 O 0.00034 -0.00137 0.54157 2 O -0.45331 -0.00005 -0.65554 3 O 0.45334 -0.00005 -0.65550 4 O -0.00127 0.03147 0.04555 5 O 0.00459 -0.13597 -0.25141 6 O -0.05066 0.00119 -0.00208 7 O 0.05123 0.00126 -0.00159 8 O 0.00622 -0.04475 0.05432 9 O 0.00124 -0.03155 0.02686 10 O 0.03231 0.00487 0.02594 11 O -0.03863 0.00847 0.02615 12 O 0.00055 0.02436 -0.02333 13 O -0.00549 -0.00268 0.06673 14 O -0.00003 0.03188 -0.30774 15 O 0.00005 0.00363 0.53904 16 O -0.45336 -0.00176 -0.65380 17 O 0.45324 -0.00175 -0.65364 18 O -0.00371 -0.02011 0.02733 19 O 0.00146 0.12665 -0.27036 20 O -0.04828 0.00679 -0.01402 21 O 0.04823 0.00593 -0.01535 22 O 0.00978 0.02298 0.06366 23 O 0.00187 0.01810 0.03990 24 O 0.00435 0.00778 -0.04037 25 O -0.00475 0.00393 -0.04631 26 O -0.00358 -0.03678 -0.00924 27 O 0.00663 -0.00917 -0.00879 28 O -0.00778 -0.02178 0.00151 29 O 0.00028 0.00098 -0.32488 30 O 0.00067 -0.00223 0.52266 31 O -0.45365 0.00181 -0.65423 32 O 0.45345 0.00185 -0.65411 33 O 0.00811 -0.00677 0.00160 34 O 0.00217 -0.00418 0.67561 35 O -0.04360 -0.01148 -0.02220 36 O 0.04384 -0.01090 -0.02360 37 O 0.00074 -0.00380 0.01908 38 O -0.00304 0.00267 0.02324 39 O 0.00362 -0.01398 -0.03996 40 O -0.00511 -0.01078 -0.05106 41 O 0.00338 0.01918 0.00918 42 O -0.01133 0.00271 0.00950 43 O -0.00001 -0.00405 1.40911 44 O -0.00016 0.00552 1.40597 45 O -0.00031 -0.00007 1.40230 46 Ru 0.00016 0.00009 1.60007 47 Ru 0.00010 0.00163 -2.39287 48 Ru -0.00167 -0.01410 0.43123 49 Ru -0.00109 -0.00065 -0.55476 50 Ru 0.00139 -0.00150 0.00354 51 Ru -0.00255 0.00580 0.06062 52 Ru -0.00125 0.01070 -0.01939 53 Ru 0.00753 0.00129 -0.01786 54 Ru 0.00014 -0.00059 1.59965 55 Ru 0.00023 0.00347 -2.37721 56 Ru -0.00084 -0.00271 0.45319 57 Ru -0.00013 0.06944 -0.30472 58 Ru 0.00330 -0.01083 0.00785 59 Ru -0.00074 0.00499 -0.01883 60 Ru 0.01252 -0.02069 -0.00324 61 Ru 0.00018 0.00055 1.60990 62 Ru 0.00026 -0.00525 -2.38390 63 Ru -0.00289 0.00821 0.52443 64 Ru -0.00142 -0.06427 -0.29973 65 Ru 0.00185 -0.00323 0.07710 66 Ru 0.00029 -0.01734 -0.03567 67 Ru -0.00100 -0.00575 0.00558 68 O -0.00059 -0.01238 0.02926 69 O 0.00206 0.09552 0.01549 70 O 0.01326 -0.07811 0.02401 71 O 0.00866 0.00185 0.08634 72 Ti 0.00986 0.08696 0.01065 73 Ti 0.00905 -0.07555 0.01948 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196719 -0.013439 20.182856 ( 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 -0.014898 0.080217 23.326433 ( 0.0000, 0.0000, 0.0000) 9 O 3.195929 0.012276 22.763872 ( 0.0000, 0.0000, 0.0000) 10 O 1.252736 1.550354 21.370314 ( 0.0000, 0.0000, 0.0000) 11 O 5.137961 1.550315 21.366886 ( 0.0000, 0.0000, 0.0000) 12 O -0.009765 -0.050131 25.863099 ( 0.0000, 0.0000, 0.0000) 13 O 4.425803 1.555760 24.733599 ( 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 3.197162 3.117372 20.187338 ( 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 -0.004794 3.008357 23.319056 ( 0.0000, 0.0000, 0.0000) 23 O 3.195049 3.094066 22.758056 ( 0.0000, 0.0000, 0.0000) 24 O 1.233335 4.664735 21.443167 ( 0.0000, 0.0000, 0.0000) 25 O 5.159356 4.666108 21.443061 ( 0.0000, 0.0000, 0.0000) 26 O -0.010591 3.159281 25.858536 ( 0.0000, 0.0000, 0.0000) 27 O 4.434004 4.676370 24.658321 ( 0.0000, 0.0000, 0.0000) 28 O 1.939299 4.671672 24.658558 ( 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 3.196255 6.217659 20.201653 ( 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 -0.005274 6.217575 23.599967 ( 0.0000, 0.0000, 0.0000) 38 O 3.194412 6.217721 22.757934 ( 0.0000, 0.0000, 0.0000) 39 O 1.233452 7.767023 21.444514 ( 0.0000, 0.0000, 0.0000) 40 O 5.158701 7.764832 21.443620 ( 0.0000, 0.0000, 0.0000) 41 O 4.435327 7.750189 24.685072 ( 0.0000, 0.0000, 0.0000) 42 O 1.942589 7.760332 24.678788 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002809 0.012597 21.346836 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195807 1.550866 21.470862 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192311 -0.002086 24.902978 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.007012 1.549131 24.764024 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001937 3.090338 21.344788 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196016 4.658133 21.487217 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.189416 3.110416 24.893740 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001604 6.216139 21.437273 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195763 7.777325 21.488853 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185847 6.214999 24.862886 ( 0.0000, 0.0000, 0.0000) 68 O 3.189470 6.189024 26.563532 ( 0.0000, 0.0000, 0.0000) 69 O 3.197743 3.152512 26.589518 ( 0.0000, 0.0000, 0.0000) 70 O 3.196219 -0.018963 26.598527 ( 0.0000, 0.0000, 0.0000) 71 O 1.957631 1.551647 24.736710 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.009259 7.996920 24.479048 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.010690 4.418757 24.473242 ( 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 21:09:56 -2.36 +inf -533.256694 3 1 iter: 2 21:10:59 -2.63 -2.74 -539.663749 3 1 iter: 3 21:12:02 -3.00 -1.66 -533.394277 3 1 iter: 4 21:13:05 -3.39 -2.41 -533.193586 3 1 iter: 5 21:14:07 -4.01 -2.99 -533.188812 3 1 iter: 6 21:15:10 -4.48 -3.09 -533.184438 3 1 iter: 7 21:16:13 -4.90 -3.05 -533.185058 3 1 iter: 8 21:17:16 -4.41 -3.14 -533.259846 3 1 iter: 9 21:18:19 -4.66 -2.74 -533.192960 2 1 iter: 10 21:19:22 -5.50 -3.57 -533.200650 2 1 iter: 11 21:20:25 -5.18 -3.26 -533.185804 3 1 iter: 12 21:21:28 -5.29 -3.30 -533.187645 2 1 iter: 13 21:22:30 -5.43 -3.45 -533.192213 2 1 iter: 14 21:23:33 -6.04 -4.05 -533.190701 2 1 iter: 15 21:24:36 -6.26 -4.11 -533.191828 2 1 iter: 16 21:25:39 -6.29 -4.03 -533.192472 2 1 iter: 17 21:26:42 -6.83 -4.11 -533.192136 2 1 iter: 18 21:27:45 -7.12 -4.22 -533.191752 2 1 iter: 19 21:28:48 -7.18 -4.45 -533.191667 2 1 iter: 20 21:29:50 -7.08 -4.59 -533.192082 2 1 iter: 21 21:30:53 -7.08 -4.27 -533.191254 2 1 iter: 22 21:31:56 -7.50 -4.44 -533.191265 2 1 Converged after 22 iterations. Dipole moment: (-52.867532, -47.374536, -0.322582) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +422.518389 Potential: -585.654757 External: +0.000000 XC: -393.408188 Entropy (-ST): -1.850814 Local: +24.278699 -------------------------- Free energy: -534.116672 Extrapolated: -533.191265 Dipole-layer corrected work functions: 5.683704, 6.662390 eV Fermi level: -6.17305 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25349 0.46061 0 337 -6.18957 0.36081 0 338 -6.15469 0.30283 0 339 -6.13236 0.26644 1 336 -6.21307 0.39916 1 337 -6.18959 0.36084 1 338 -6.17908 0.34338 1 339 -6.15570 0.30449 No gap Forces in eV/Ang: 0 O -0.00005 -0.03511 -0.30855 1 O 0.00026 -0.00169 0.54685 2 O -0.45237 0.00001 -0.65547 3 O 0.45240 0.00001 -0.65533 4 O -0.00271 0.03288 0.04830 5 O 0.00168 -0.13183 -0.22293 6 O -0.05158 0.00112 -0.00143 7 O 0.05145 0.00130 -0.00185 8 O 0.00398 -0.02643 0.04526 9 O -0.00121 -0.03440 0.04358 10 O 0.04009 0.01913 0.01372 11 O -0.03761 0.02091 0.01269 12 O 0.00612 0.02562 -0.04505 13 O 0.04129 -0.01364 0.02764 14 O -0.00020 0.02990 -0.30865 15 O -0.00022 0.00295 0.54580 16 O -0.45255 -0.00184 -0.65393 17 O 0.45254 -0.00183 -0.65365 18 O -0.00665 -0.02106 0.02438 19 O -0.00188 0.11767 -0.24377 20 O -0.04964 0.00798 -0.01327 21 O 0.04900 0.00714 -0.01538 22 O 0.00461 0.02319 0.07435 23 O -0.00099 0.01561 0.03531 24 O 0.00320 0.00478 -0.03064 25 O -0.00061 -0.00097 -0.03885 26 O 0.00351 -0.03275 -0.03188 27 O 0.02852 -0.00641 -0.01577 28 O -0.02335 -0.01496 0.00679 29 O -0.00008 0.00093 -0.32434 30 O 0.00036 -0.00153 0.52844 31 O -0.45290 0.00179 -0.65427 32 O 0.45280 0.00185 -0.65408 33 O 0.00142 -0.00881 0.01343 34 O -0.00044 -0.00525 0.68611 35 O -0.04579 -0.01256 -0.02048 36 O 0.04542 -0.01217 -0.02282 37 O 0.00592 -0.01292 0.00582 38 O -0.00583 -0.00385 -0.04049 39 O 0.00231 -0.01537 -0.03506 40 O -0.00292 -0.01171 -0.04593 41 O 0.01589 0.02695 -0.00253 42 O -0.01021 0.00159 0.01408 43 O -0.00008 -0.00486 1.40963 44 O -0.00025 0.00614 1.40709 45 O -0.00042 -0.00005 1.40308 46 Ru 0.00011 0.00026 1.59983 47 Ru 0.00010 0.00114 -2.39090 48 Ru -0.00168 -0.01513 0.44914 49 Ru 0.00081 -0.00049 -0.55068 50 Ru 0.00746 -0.01611 -0.01769 51 Ru 0.00500 -0.00167 0.03300 52 Ru -0.01509 0.01967 0.00031 53 Ru 0.00422 -0.00275 0.07136 54 Ru 0.00004 -0.00082 1.59922 55 Ru 0.00024 0.00195 -2.37444 56 Ru -0.00014 0.00187 0.47043 57 Ru 0.00177 0.07500 -0.29469 58 Ru 0.00647 0.02104 -0.01514 59 Ru 0.00842 0.00817 -0.05391 60 Ru 0.00623 -0.04570 -0.00214 61 Ru 0.00006 0.00062 1.60882 62 Ru 0.00020 -0.00308 -2.37946 63 Ru -0.00199 0.00603 0.55235 64 Ru 0.00019 -0.06834 -0.28982 65 Ru 0.00799 -0.00383 0.03495 66 Ru 0.00866 -0.01619 -0.05866 67 Ru 0.01149 -0.01103 0.02362 68 O -0.00192 -0.01562 0.04004 69 O -0.01071 0.05787 0.00422 70 O -0.00046 -0.13080 0.05052 71 O -0.00497 0.01270 0.00395 72 Ti 0.01179 0.13089 0.03109 73 Ti 0.01682 -0.12328 0.02625 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196227 -0.012912 20.185308 ( 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 -0.015022 0.078442 23.329188 ( 0.0000, 0.0000, 0.0000) 9 O 3.195608 0.013857 22.766356 ( 0.0000, 0.0000, 0.0000) 10 O 1.252204 1.549966 21.374803 ( 0.0000, 0.0000, 0.0000) 11 O 5.136323 1.550016 21.371029 ( 0.0000, 0.0000, 0.0000) 12 O -0.010107 -0.051689 25.865310 ( 0.0000, 0.0000, 0.0000) 13 O 4.425942 1.556067 24.747659 ( 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 3.196753 3.117181 20.189090 ( 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 -0.003205 3.007773 23.321370 ( 0.0000, 0.0000, 0.0000) 23 O 3.194488 3.092264 22.763662 ( 0.0000, 0.0000, 0.0000) 24 O 1.232936 4.664289 21.443332 ( 0.0000, 0.0000, 0.0000) 25 O 5.158752 4.665848 21.443614 ( 0.0000, 0.0000, 0.0000) 26 O -0.011005 3.162020 25.860646 ( 0.0000, 0.0000, 0.0000) 27 O 4.433489 4.676909 24.658889 ( 0.0000, 0.0000, 0.0000) 28 O 1.939143 4.670268 24.659663 ( 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 3.196026 6.217417 20.205326 ( 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 -0.005500 6.217933 23.596992 ( 0.0000, 0.0000, 0.0000) 38 O 3.193134 6.218234 22.762480 ( 0.0000, 0.0000, 0.0000) 39 O 1.232976 7.767045 21.445001 ( 0.0000, 0.0000, 0.0000) 40 O 5.158001 7.764477 21.443992 ( 0.0000, 0.0000, 0.0000) 41 O 4.435230 7.749487 24.686611 ( 0.0000, 0.0000, 0.0000) 42 O 1.941547 7.759633 24.680727 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003747 0.012457 21.348322 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194668 1.551434 21.475955 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193217 -0.002592 24.910979 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.006024 1.548714 24.766688 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002588 3.089390 21.346164 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195073 4.657105 21.490009 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.190419 3.111357 24.902474 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002266 6.215827 21.441286 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194816 7.777753 21.490383 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184892 6.214803 24.862787 ( 0.0000, 0.0000, 0.0000) 68 O 3.189447 6.188926 26.563328 ( 0.0000, 0.0000, 0.0000) 69 O 3.200674 3.166096 26.597863 ( 0.0000, 0.0000, 0.0000) 70 O 3.197463 -0.032352 26.606764 ( 0.0000, 0.0000, 0.0000) 71 O 1.961041 1.551526 24.752970 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.009197 7.996643 24.480591 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.011075 4.417559 24.475225 ( 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 21:34:11 -2.49 +inf -533.320469 3 1 iter: 2 21:35:14 -2.38 -2.57 -547.177311 3 1 iter: 3 21:36:17 -2.67 -1.54 -533.494243 3 1 iter: 4 21:37:20 -3.11 -2.32 -533.207044 3 1 iter: 5 21:38:23 -3.62 -2.83 -533.190936 2 1 iter: 6 21:39:26 -4.17 -3.12 -533.186302 3 1 iter: 7 21:40:29 -4.63 -3.19 -533.191075 3 1 iter: 8 21:41:32 -4.33 -3.25 -533.255022 3 1 iter: 9 21:42:35 -4.77 -2.77 -533.197747 2 1 iter: 10 21:43:38 -5.41 -3.47 -533.196992 2 1 iter: 11 21:44:41 -5.24 -3.47 -533.189167 3 1 iter: 12 21:45:44 -5.51 -3.27 -533.195621 3 1 iter: 13 21:46:47 -5.51 -3.69 -533.196762 3 1 iter: 14 21:47:50 -5.81 -3.65 -533.193373 2 1 iter: 15 21:48:53 -6.17 -4.22 -533.193633 2 1 iter: 16 21:49:56 -6.34 -4.19 -533.194467 2 1 iter: 17 21:50:58 -6.85 -4.00 -533.193642 2 1 iter: 18 21:52:01 -6.86 -4.25 -533.193031 2 1 iter: 19 21:53:04 -7.31 -4.26 -533.193607 2 1 iter: 20 21:54:07 -7.18 -4.45 -533.193119 2 1 iter: 21 21:55:10 -7.36 -4.69 -533.193174 2 1 iter: 22 21:56:13 -7.53 -4.46 -533.193208 2 1 Converged after 22 iterations. Dipole moment: (-52.835441, -46.120113, -0.323075) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.417411 Potential: -584.752292 External: +0.000000 XC: -393.217831 Entropy (-ST): -1.850783 Local: +24.284895 -------------------------- Free energy: -534.118600 Extrapolated: -533.193208 Dipole-layer corrected work functions: 5.683816, 6.663997 eV Fermi level: -6.17391 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25457 0.46093 0 337 -6.19190 0.36325 0 338 -6.15412 0.30047 0 339 -6.13347 0.26684 1 336 -6.21427 0.39971 1 337 -6.19082 0.36146 1 338 -6.17986 0.34325 1 339 -6.15588 0.30338 No gap Forces in eV/Ang: 0 O -0.00010 -0.03415 -0.31056 1 O 0.00029 -0.00239 0.54942 2 O -0.45241 0.00010 -0.65569 3 O 0.45243 0.00012 -0.65547 4 O -0.00165 0.03624 0.02870 5 O -0.00087 -0.12614 -0.19807 6 O -0.05250 0.00089 0.00063 7 O 0.05197 0.00117 -0.00071 8 O 0.00586 0.01874 0.01638 9 O -0.00365 -0.04422 0.05953 10 O 0.04006 0.02176 -0.00484 11 O -0.02134 0.02783 -0.00312 12 O 0.01140 0.03543 -0.04833 13 O 0.07414 -0.02186 -0.04529 14 O -0.00033 0.02827 -0.31055 15 O -0.00027 0.00292 0.54949 16 O -0.45263 -0.00180 -0.65423 17 O 0.45273 -0.00179 -0.65387 18 O -0.00577 -0.02444 0.00858 19 O -0.00467 0.10859 -0.21950 20 O -0.05069 0.00876 -0.01127 21 O 0.04977 0.00809 -0.01429 22 O -0.00475 0.00576 0.06095 23 O -0.00133 0.01741 0.01562 24 O -0.00301 0.00173 -0.01527 25 O 0.00575 -0.00638 -0.02420 26 O 0.01115 -0.04860 -0.03275 27 O 0.04237 -0.00565 -0.02079 28 O -0.02567 -0.00492 0.01266 29 O -0.00035 0.00073 -0.32483 30 O 0.00020 -0.00096 0.53004 31 O -0.45306 0.00162 -0.65446 32 O 0.45305 0.00168 -0.65421 33 O -0.00318 -0.01075 0.01753 34 O -0.00231 -0.00634 0.70482 35 O -0.04783 -0.01296 -0.01710 36 O 0.04717 -0.01288 -0.02040 37 O 0.01338 -0.02279 0.00643 38 O -0.01357 -0.01131 -0.10828 39 O -0.00318 -0.01641 -0.02652 40 O 0.00227 -0.01139 -0.03472 41 O 0.01963 0.03298 -0.01592 42 O 0.00061 0.00751 0.01377 43 O -0.00010 -0.00562 1.40845 44 O -0.00030 0.00675 1.40647 45 O -0.00048 -0.00004 1.40202 46 Ru 0.00006 0.00028 1.59994 47 Ru 0.00006 0.00071 -2.39153 48 Ru -0.00172 -0.01202 0.46746 49 Ru 0.00201 -0.00023 -0.54579 50 Ru 0.00894 -0.01975 -0.03085 51 Ru 0.00905 -0.00093 0.00530 52 Ru -0.01275 0.00691 0.03749 53 Ru 0.00837 -0.00158 0.11811 54 Ru -0.00004 -0.00079 1.59920 55 Ru 0.00015 0.00129 -2.37432 56 Ru 0.00006 0.00245 0.48643 57 Ru 0.00292 0.08348 -0.28544 58 Ru 0.00479 0.03932 -0.02645 59 Ru 0.01544 0.00478 -0.05447 60 Ru 0.00530 -0.04436 0.01069 61 Ru -0.00004 0.00059 1.60805 62 Ru 0.00010 -0.00187 -2.37751 63 Ru -0.00129 0.00335 0.57170 64 Ru 0.00108 -0.07553 -0.28067 65 Ru 0.01160 -0.00435 -0.01479 66 Ru 0.01436 -0.01272 -0.04696 67 Ru 0.01784 -0.01158 0.02569 68 O -0.00430 -0.01671 0.04879 69 O -0.00643 0.10035 0.00849 70 O -0.00051 -0.10418 -0.00118 71 O -0.10630 0.01631 -0.04747 72 Ti 0.00706 0.10894 0.05035 73 Ti 0.02137 -0.10929 0.02330 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196020 -0.011601 20.187412 ( 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 -0.014665 0.078699 23.329978 ( 0.0000, 0.0000, 0.0000) 9 O 3.195458 0.013038 22.768488 ( 0.0000, 0.0000, 0.0000) 10 O 1.253218 1.550183 21.376760 ( 0.0000, 0.0000, 0.0000) 11 O 5.134791 1.550446 21.372798 ( 0.0000, 0.0000, 0.0000) 12 O -0.010015 -0.051025 25.865946 ( 0.0000, 0.0000, 0.0000) 13 O 4.426864 1.555695 24.752625 ( 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 3.196448 3.116386 20.190319 ( 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 -0.002598 3.006787 23.323032 ( 0.0000, 0.0000, 0.0000) 23 O 3.194313 3.092209 22.766466 ( 0.0000, 0.0000, 0.0000) 24 O 1.232909 4.664377 21.442249 ( 0.0000, 0.0000, 0.0000) 25 O 5.158622 4.665812 21.442385 ( 0.0000, 0.0000, 0.0000) 26 O -0.011036 3.161167 25.861628 ( 0.0000, 0.0000, 0.0000) 27 O 4.433947 4.676747 24.658706 ( 0.0000, 0.0000, 0.0000) 28 O 1.938832 4.669183 24.660400 ( 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 3.196048 6.217065 20.206916 ( 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 -0.005312 6.217748 23.596787 ( 0.0000, 0.0000, 0.0000) 38 O 3.192377 6.218266 22.762453 ( 0.0000, 0.0000, 0.0000) 39 O 1.232928 7.766484 21.443863 ( 0.0000, 0.0000, 0.0000) 40 O 5.157768 7.763922 21.442460 ( 0.0000, 0.0000, 0.0000) 41 O 4.435499 7.750148 24.687070 ( 0.0000, 0.0000, 0.0000) 42 O 1.941032 7.759374 24.681753 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003895 0.012454 21.348058 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194383 1.551700 21.479138 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193355 -0.002711 24.914454 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005506 1.548550 24.769302 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002651 3.089154 21.346139 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.194948 4.656823 21.489783 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191094 3.110993 24.905572 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.002328 6.215601 21.444600 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.194703 7.777472 21.489583 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.184920 6.214505 24.863763 ( 0.0000, 0.0000, 0.0000) 68 O 3.189399 6.188352 26.564372 ( 0.0000, 0.0000, 0.0000) 69 O 3.201468 3.173801 26.600674 ( 0.0000, 0.0000, 0.0000) 70 O 3.198114 -0.040152 26.609338 ( 0.0000, 0.0000, 0.0000) 71 O 1.961008 1.551693 24.759269 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.008865 7.999498 24.481641 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.010634 4.414551 24.476339 ( 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 21:58:27 -3.07 +inf -533.389329 3 1 iter: 2 21:59:30 -2.24 -2.47 -554.451970 3 1 iter: 3 22:00:33 -2.49 -1.49 -533.418424 4 1 iter: 4 22:01:36 -3.02 -2.43 -533.206941 3 1 iter: 5 22:02:39 -3.58 -3.24 -533.197104 3 1 iter: 6 22:03:42 -4.15 -3.46 -533.196833 3 1 iter: 7 22:04:45 -4.67 -3.66 -533.193247 2 1 iter: 8 22:05:47 -5.01 -3.47 -533.193251 2 1 iter: 9 22:06:50 -5.09 -3.56 -533.196910 2 1 iter: 10 22:07:53 -5.40 -3.86 -533.197598 2 1 iter: 11 22:08:56 -5.79 -3.76 -533.195564 2 1 iter: 12 22:09:59 -5.86 -3.97 -533.195975 2 1 iter: 13 22:11:01 -6.16 -3.92 -533.196420 2 1 iter: 14 22:12:04 -6.41 -4.12 -533.195148 2 1 iter: 15 22:13:07 -6.68 -4.40 -533.195217 2 1 iter: 16 22:14:10 -6.96 -4.40 -533.195929 2 1 iter: 17 22:15:12 -7.19 -4.42 -533.195457 2 1 iter: 18 22:16:15 -7.40 -4.68 -533.195259 2 1 Converged after 18 iterations. Dipole moment: (-52.944148, -45.530782, -0.321573) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.200389 Potential: -584.583044 External: +0.000000 XC: -393.175119 Entropy (-ST): -1.851539 Local: +24.288286 -------------------------- Free energy: -534.121028 Extrapolated: -533.195259 Dipole-layer corrected work functions: 5.683888, 6.659512 eV Fermi level: -6.17170 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25225 0.46077 0 337 -6.19067 0.36485 0 338 -6.15158 0.29991 0 339 -6.13176 0.26764 1 336 -6.21235 0.40017 1 337 -6.18856 0.36137 1 338 -6.17720 0.34250 1 339 -6.15342 0.30294 No gap Forces in eV/Ang: 0 O -0.00009 -0.03376 -0.31132 1 O 0.00036 -0.00266 0.54951 2 O -0.45361 0.00012 -0.65571 3 O 0.45363 0.00015 -0.65549 4 O 0.00107 0.02850 -0.00659 5 O -0.00157 -0.11950 -0.19602 6 O -0.05287 0.00046 0.00206 7 O 0.05230 0.00065 0.00007 8 O 0.00541 0.04459 -0.01033 9 O -0.00698 -0.04347 0.05237 10 O 0.00995 0.01324 -0.01299 11 O 0.01451 0.01870 -0.00682 12 O 0.01275 0.02678 -0.01069 13 O 0.03661 -0.02466 -0.03856 14 O -0.00034 0.02806 -0.31147 15 O -0.00012 0.00308 0.55071 16 O -0.45388 -0.00197 -0.65418 17 O 0.45402 -0.00196 -0.65383 18 O -0.00182 -0.01936 -0.01253 19 O -0.00515 0.10188 -0.21526 20 O -0.05220 0.00790 -0.00909 21 O 0.05120 0.00766 -0.01269 22 O -0.01026 -0.00889 0.01769 23 O -0.00222 0.02300 0.00283 24 O -0.01036 -0.00380 0.00510 25 O 0.01248 -0.01017 -0.00241 26 O 0.01055 -0.04449 0.00029 27 O 0.04147 -0.00025 -0.02057 28 O -0.01007 0.01312 0.01445 29 O -0.00039 0.00024 -0.32633 30 O 0.00018 -0.00075 0.52913 31 O -0.45436 0.00175 -0.65437 32 O 0.45437 0.00182 -0.65413 33 O -0.00416 -0.00816 -0.00909 34 O -0.00235 -0.00763 0.72383 35 O -0.05050 -0.01136 -0.01276 36 O 0.04979 -0.01161 -0.01635 37 O 0.01113 -0.02097 0.02168 38 O -0.00554 -0.01429 -0.11039 39 O -0.01108 -0.01028 -0.01105 40 O 0.01157 -0.00529 -0.01554 41 O 0.01495 0.01146 -0.01969 42 O 0.01070 0.00074 0.01093 43 O -0.00006 -0.00576 1.40776 44 O -0.00025 0.00668 1.40612 45 O -0.00041 0.00009 1.40098 46 Ru 0.00005 0.00035 1.60195 47 Ru -0.00003 0.00049 -2.39220 48 Ru -0.00187 -0.00644 0.48395 49 Ru 0.00228 -0.00033 -0.54153 50 Ru 0.00682 -0.00215 -0.02358 51 Ru 0.01020 -0.00377 -0.00573 52 Ru -0.01349 0.00403 0.00792 53 Ru 0.00402 -0.00074 0.07560 54 Ru -0.00005 -0.00074 1.60134 55 Ru -0.00001 0.00147 -2.37410 56 Ru -0.00031 -0.00174 0.49655 57 Ru 0.00312 0.08954 -0.27913 58 Ru 0.00254 0.02778 -0.01620 59 Ru 0.01566 -0.01569 -0.02650 60 Ru 0.00371 -0.03490 0.00906 61 Ru -0.00006 0.00048 1.60931 62 Ru -0.00001 -0.00182 -2.37640 63 Ru -0.00114 0.00183 0.57754 64 Ru 0.00120 -0.08092 -0.27459 65 Ru 0.00919 -0.00344 -0.05843 66 Ru 0.01293 0.00941 -0.01155 67 Ru 0.02004 -0.01075 0.00908 68 O -0.00405 -0.01259 0.03472 69 O -0.00979 0.03752 0.00255 70 O -0.00152 -0.05861 0.04172 71 O -0.08978 0.01583 -0.05478 72 Ti 0.00041 0.02249 0.04955 73 Ti 0.01602 -0.03148 0.01969 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196143 -0.010142 20.188018 ( 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 -0.014102 0.080807 23.328864 ( 0.0000, 0.0000, 0.0000) 9 O 3.195418 0.010450 22.769744 ( 0.0000, 0.0000, 0.0000) 10 O 1.254787 1.550799 21.375663 ( 0.0000, 0.0000, 0.0000) 11 O 5.134363 1.551277 21.371814 ( 0.0000, 0.0000, 0.0000) 12 O -0.009532 -0.048903 25.865344 ( 0.0000, 0.0000, 0.0000) 13 O 4.427657 1.554762 24.748774 ( 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 3.196369 3.115400 20.190374 ( 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 -0.003113 3.005761 23.323348 ( 0.0000, 0.0000, 0.0000) 23 O 3.194480 3.093772 22.765938 ( 0.0000, 0.0000, 0.0000) 24 O 1.233038 4.664752 21.440905 ( 0.0000, 0.0000, 0.0000) 25 O 5.159053 4.665860 21.440501 ( 0.0000, 0.0000, 0.0000) 26 O -0.010728 3.157710 25.861570 ( 0.0000, 0.0000, 0.0000) 27 O 4.435220 4.676142 24.657879 ( 0.0000, 0.0000, 0.0000) 28 O 1.938625 4.669056 24.660657 ( 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 3.196224 6.216756 20.205793 ( 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 -0.004858 6.217111 23.599265 ( 0.0000, 0.0000, 0.0000) 38 O 3.192469 6.217806 22.758421 ( 0.0000, 0.0000, 0.0000) 39 O 1.233066 7.765719 21.442046 ( 0.0000, 0.0000, 0.0000) 40 O 5.158166 7.763487 21.440191 ( 0.0000, 0.0000, 0.0000) 41 O 4.435987 7.751428 24.686381 ( 0.0000, 0.0000, 0.0000) 42 O 1.941297 7.759513 24.681721 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003338 0.012764 21.346511 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.194960 1.551526 21.479425 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192658 -0.002356 24.912358 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005637 1.548650 24.770785 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002223 3.089574 21.345074 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195602 4.656899 21.487380 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191228 3.109516 24.902956 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001868 6.215529 21.445257 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195342 7.777087 21.487531 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.185866 6.214168 24.865105 ( 0.0000, 0.0000, 0.0000) 68 O 3.189335 6.187615 26.566028 ( 0.0000, 0.0000, 0.0000) 69 O 3.200092 3.172756 26.597918 ( 0.0000, 0.0000, 0.0000) 70 O 3.197982 -0.040470 26.607853 ( 0.0000, 0.0000, 0.0000) 71 O 1.958582 1.552124 24.754946 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.008507 8.003072 24.482010 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.009702 4.411787 24.476276 ( 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 22:18:30 -3.10 +inf -534.033242 3 1 iter: 2 22:19:33 -1.62 -2.16 -601.513268 37 1 iter: 3 22:20:36 -1.80 -1.27 -533.423544 36 1 iter: 4 22:21:39 -2.60 -2.55 -533.241508 3 1 iter: 5 22:22:42 -3.18 -3.02 -533.205970 3 1 iter: 6 22:23:45 -3.63 -2.91 -533.210810 3 1 iter: 7 22:24:48 -3.91 -2.94 -533.203474 3 1 iter: 8 22:25:50 -4.02 -2.89 -533.198261 2 1 iter: 9 22:26:53 -3.91 -2.88 -533.206047 3 1 iter: 10 22:27:56 -4.26 -3.48 -533.208596 2 1 iter: 11 22:28:59 -4.68 -3.27 -533.195089 3 1 iter: 12 22:30:02 -4.84 -3.62 -533.200190 3 1 iter: 13 22:31:05 -5.14 -3.74 -533.199732 2 1 iter: 14 22:32:08 -5.33 -3.69 -533.198033 2 1 iter: 15 22:33:11 -5.62 -4.09 -533.196376 2 1 iter: 16 22:34:14 -5.80 -4.07 -533.196436 2 1 iter: 17 22:35:17 -5.87 -4.09 -533.199290 2 1 iter: 18 22:36:19 -6.09 -3.78 -533.196511 2 1 iter: 19 22:37:22 -6.40 -4.30 -533.196783 2 1 iter: 20 22:38:25 -6.75 -4.52 -533.196799 2 1 iter: 21 22:39:28 -6.96 -4.64 -533.196908 2 1 iter: 22 22:40:31 -7.12 -4.76 -533.196579 2 1 iter: 23 22:41:34 -7.42 -4.52 -533.196823 2 1 Converged after 23 iterations. Dipole moment: (-53.116796, -45.734109, -0.320918) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.432311 Potential: -584.760205 External: +0.000000 XC: -393.226190 Entropy (-ST): -1.851852 Local: +24.283187 -------------------------- Free energy: -534.122749 Extrapolated: -533.196823 Dipole-layer corrected work functions: 5.683442, 6.657080 eV Fermi level: -6.17026 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.25118 0.46130 0 337 -6.18938 0.36510 0 338 -6.15009 0.29982 0 339 -6.13096 0.26867 1 336 -6.21090 0.40015 1 337 -6.18716 0.36143 1 338 -6.17512 0.34143 1 339 -6.15127 0.30178 No gap Forces in eV/Ang: 0 O -0.00006 -0.03348 -0.31114 1 O 0.00045 -0.00299 0.54884 2 O -0.45294 0.00008 -0.65530 3 O 0.45296 0.00012 -0.65511 4 O 0.00265 0.01662 -0.01898 5 O -0.00008 -0.11969 -0.21476 6 O -0.05287 0.00042 0.00113 7 O 0.05244 0.00046 -0.00074 8 O 0.00396 0.02310 -0.00089 9 O -0.00920 -0.02455 0.02950 10 O -0.00490 0.00771 -0.00424 11 O 0.02346 0.00986 -0.00021 12 O 0.00963 0.01522 0.02011 13 O 0.01226 -0.01784 -0.02602 14 O -0.00030 0.02865 -0.31155 15 O 0.00017 0.00382 0.54922 16 O -0.45316 -0.00208 -0.65369 17 O 0.45328 -0.00209 -0.65339 18 O 0.00116 -0.00988 -0.01933 19 O -0.00331 0.10548 -0.22953 20 O -0.05187 0.00657 -0.00749 21 O 0.05097 0.00647 -0.01098 22 O -0.00699 -0.00431 0.00031 23 O -0.00178 0.01641 -0.00104 24 O -0.00739 -0.00522 0.01318 25 O 0.01153 -0.00858 0.00788 26 O 0.00610 -0.03353 0.02539 27 O 0.02451 -0.00043 -0.01103 28 O 0.00687 0.01142 0.01551 29 O -0.00028 -0.00010 -0.32469 30 O 0.00034 -0.00085 0.52735 31 O -0.45363 0.00191 -0.65390 32 O 0.45361 0.00198 -0.65369 33 O -0.00274 -0.00522 -0.01098 34 O -0.00097 -0.00875 0.71177 35 O -0.05056 -0.00997 -0.01063 36 O 0.05000 -0.01015 -0.01388 37 O 0.00483 -0.01063 0.00970 38 O 0.01107 -0.01077 -0.06707 39 O -0.00891 -0.00442 0.00012 40 O 0.01262 0.00048 -0.00150 41 O 0.00642 -0.00771 -0.00793 42 O 0.00612 -0.01495 0.01290 43 O 0.00000 -0.00519 1.40989 44 O -0.00015 0.00600 1.40816 45 O -0.00027 0.00019 1.40241 46 Ru 0.00008 0.00052 1.60133 47 Ru -0.00013 0.00063 -2.39093 48 Ru -0.00235 -0.00020 0.48006 49 Ru 0.00185 -0.00031 -0.54622 50 Ru 0.00511 0.00221 -0.00182 51 Ru 0.00705 -0.00943 -0.00521 52 Ru -0.00645 -0.01020 0.02236 53 Ru -0.00573 0.00185 0.01952 54 Ru -0.00001 -0.00084 1.60097 55 Ru -0.00020 0.00264 -2.37170 56 Ru -0.00149 -0.00848 0.49151 57 Ru 0.00245 0.09351 -0.27976 58 Ru 0.00373 0.01017 0.00060 59 Ru 0.00551 -0.01918 -0.00902 60 Ru -0.00290 -0.00247 -0.00604 61 Ru -0.00001 0.00042 1.60873 62 Ru -0.00009 -0.00321 -2.37418 63 Ru -0.00158 0.00183 0.56007 64 Ru 0.00059 -0.08556 -0.27587 65 Ru 0.00490 -0.00026 -0.04855 66 Ru 0.00392 0.01986 0.00752 67 Ru 0.01400 -0.00382 -0.00077 68 O -0.00133 -0.00823 0.00416 69 O -0.00716 0.05198 0.02602 70 O -0.00290 -0.05705 0.02343 71 O -0.02751 0.00273 -0.02289 72 Ti 0.00053 -0.02413 0.02514 73 Ti 0.01297 0.01750 0.01681 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196031 -0.008888 20.188687 ( 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 -0.013868 0.082646 23.329563 ( 0.0000, 0.0000, 0.0000) 9 O 3.195015 0.009193 22.772452 ( 0.0000, 0.0000, 0.0000) 10 O 1.255520 1.551254 21.375736 ( 0.0000, 0.0000, 0.0000) 11 O 5.133890 1.551946 21.371952 ( 0.0000, 0.0000, 0.0000) 12 O -0.009127 -0.048114 25.865957 ( 0.0000, 0.0000, 0.0000) 13 O 4.428641 1.553870 24.751570 ( 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 3.196154 3.114648 20.190510 ( 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 -0.003091 3.004199 23.324737 ( 0.0000, 0.0000, 0.0000) 23 O 3.194280 3.094176 22.767778 ( 0.0000, 0.0000, 0.0000) 24 O 1.232631 4.664592 21.441030 ( 0.0000, 0.0000, 0.0000) 25 O 5.159378 4.665509 21.440381 ( 0.0000, 0.0000, 0.0000) 26 O -0.010522 3.156103 25.862491 ( 0.0000, 0.0000, 0.0000) 27 O 4.436421 4.675887 24.657369 ( 0.0000, 0.0000, 0.0000) 28 O 1.938486 4.668707 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 3.196049 6.216374 20.206497 ( 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 -0.004478 6.216501 23.600227 ( 0.0000, 0.0000, 0.0000) 38 O 3.192193 6.217438 22.755975 ( 0.0000, 0.0000, 0.0000) 39 O 1.232593 7.765262 21.441682 ( 0.0000, 0.0000, 0.0000) 40 O 5.158454 7.763168 21.439555 ( 0.0000, 0.0000, 0.0000) 41 O 4.436428 7.751917 24.686330 ( 0.0000, 0.0000, 0.0000) 42 O 1.941316 7.759346 24.682839 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003287 0.013015 21.346062 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195028 1.551400 21.481041 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192436 -0.002524 24.915278 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005442 1.548612 24.774327 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002197 3.089747 21.344872 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195769 4.656049 21.486974 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191577 3.108790 24.905146 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001744 6.215372 21.445513 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195443 7.777589 21.487359 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186414 6.213800 24.866080 ( 0.0000, 0.0000, 0.0000) 68 O 3.189225 6.187056 26.567223 ( 0.0000, 0.0000, 0.0000) 69 O 3.200305 3.178676 26.600453 ( 0.0000, 0.0000, 0.0000) 70 O 3.198330 -0.046991 26.611068 ( 0.0000, 0.0000, 0.0000) 71 O 1.957369 1.552424 24.758318 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.008331 8.004611 24.482975 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.009030 4.409955 24.476569 ( 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 22:43:49 -3.29 +inf -533.214473 3 1 iter: 2 22:44:52 -3.21 -2.92 -534.993935 3 1 iter: 3 22:45:55 -3.57 -1.91 -533.270910 3 1 iter: 4 22:46:58 -3.79 -2.67 -533.191142 3 1 iter: 5 22:48:01 -4.58 -3.37 -533.194920 3 1 iter: 6 22:49:04 -4.98 -3.66 -533.195771 2 1 iter: 7 22:50:07 -5.54 -3.91 -533.196882 2 1 iter: 8 22:51:09 -5.79 -4.03 -533.198076 2 1 iter: 9 22:52:12 -6.15 -3.97 -533.196560 2 1 iter: 10 22:53:15 -6.08 -4.10 -533.196497 2 1 iter: 11 22:54:17 -6.25 -4.10 -533.197303 2 1 iter: 12 22:55:20 -6.41 -4.27 -533.197211 2 1 iter: 13 22:56:23 -6.79 -4.49 -533.197086 2 1 iter: 14 22:57:26 -7.10 -4.38 -533.197021 2 1 iter: 15 22:58:28 -7.25 -4.61 -533.197576 2 1 iter: 16 22:59:31 -7.76 -4.64 -533.197206 2 1 Converged after 16 iterations. Dipole moment: (-53.236678, -45.309114, -0.319742) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +421.069061 Potential: -584.479862 External: +0.000000 XC: -393.152924 Entropy (-ST): -1.852846 Local: +24.292941 -------------------------- Free energy: -534.123629 Extrapolated: -533.197206 Dipole-layer corrected work functions: 5.683377, 6.653446 eV Fermi level: -6.16841 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24930 0.46125 0 337 -6.18857 0.36682 0 338 -6.14743 0.29850 0 339 -6.12961 0.26946 1 336 -6.20934 0.40061 1 337 -6.18536 0.36152 1 338 -6.17264 0.34037 1 339 -6.14868 0.30056 No gap Forces in eV/Ang: 0 O -0.00006 -0.03283 -0.31029 1 O 0.00056 -0.00353 0.55064 2 O -0.45258 0.00009 -0.65543 3 O 0.45261 0.00012 -0.65524 4 O 0.00521 0.00348 -0.03109 5 O -0.00017 -0.11926 -0.21584 6 O -0.05177 0.00032 -0.00014 7 O 0.05137 0.00029 -0.00249 8 O 0.00788 0.00557 -0.00044 9 O -0.00933 -0.01141 0.02095 10 O -0.01678 -0.00030 -0.00026 11 O 0.02816 -0.00117 0.00441 12 O 0.00752 0.00178 0.04711 13 O -0.03840 -0.01157 -0.00346 14 O -0.00030 0.02849 -0.31103 15 O 0.00037 0.00477 0.55086 16 O -0.45284 -0.00210 -0.65363 17 O 0.45299 -0.00211 -0.65333 18 O 0.00463 -0.00332 -0.02274 19 O -0.00307 0.10786 -0.22844 20 O -0.05231 0.00649 -0.00568 21 O 0.05134 0.00647 -0.00972 22 O -0.00950 -0.00266 -0.01373 23 O -0.00207 0.01116 -0.00201 24 O 0.00316 -0.00746 0.01238 25 O 0.00459 -0.00772 0.01000 26 O 0.00414 -0.02161 0.04966 27 O 0.00581 0.00259 -0.00240 28 O 0.02239 0.01461 0.01366 29 O -0.00029 -0.00036 -0.32396 30 O 0.00055 -0.00098 0.52747 31 O -0.45332 0.00192 -0.65385 32 O 0.45330 0.00199 -0.65364 33 O -0.00066 -0.00090 -0.01215 34 O -0.00087 -0.01086 0.71169 35 O -0.05187 -0.00964 -0.00737 36 O 0.05128 -0.00977 -0.01099 37 O 0.00218 -0.00186 0.00898 38 O 0.02246 -0.00809 -0.03037 39 O 0.00213 0.00447 0.00435 40 O 0.00646 0.00769 0.00666 41 O -0.00097 -0.02483 -0.00225 42 O 0.00393 -0.02941 0.00910 43 O 0.00007 -0.00534 1.40956 44 O -0.00008 0.00610 1.40783 45 O -0.00018 0.00021 1.40096 46 Ru 0.00007 0.00049 1.60030 47 Ru -0.00025 0.00067 -2.39029 48 Ru -0.00262 0.00430 0.48540 49 Ru 0.00195 -0.00057 -0.54495 50 Ru 0.00478 0.01336 0.01672 51 Ru 0.00664 -0.01162 -0.00104 52 Ru -0.00335 -0.00342 0.02426 53 Ru -0.01191 0.00015 -0.03615 54 Ru -0.00001 -0.00067 1.60022 55 Ru -0.00041 0.00373 -2.36946 56 Ru -0.00216 -0.01327 0.49306 57 Ru 0.00243 0.09515 -0.27800 58 Ru 0.00534 -0.01065 0.01448 59 Ru 0.00057 -0.02448 0.00396 60 Ru -0.00089 0.00165 0.00082 61 Ru -0.00000 0.00028 1.60748 62 Ru -0.00025 -0.00443 -2.37199 63 Ru -0.00210 0.00153 0.56503 64 Ru 0.00051 -0.08723 -0.27437 65 Ru 0.00018 0.00083 -0.04326 66 Ru -0.00040 0.02816 0.01804 67 Ru 0.01522 -0.00313 -0.00531 68 O 0.00306 -0.00510 -0.01702 69 O -0.00117 -0.00483 -0.01531 70 O -0.00316 -0.05125 -0.00853 71 O 0.02573 -0.00302 -0.00877 72 Ti 0.00324 -0.05252 -0.00405 73 Ti 0.00881 0.05969 0.01056 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O RuO Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196091 -0.008457 20.188400 ( 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 -0.013692 0.082457 23.330016 ( 0.0000, 0.0000, 0.0000) 9 O 3.194763 0.008746 22.773461 ( 0.0000, 0.0000, 0.0000) 10 O 1.255252 1.551342 21.376345 ( 0.0000, 0.0000, 0.0000) 11 O 5.134365 1.552080 21.372655 ( 0.0000, 0.0000, 0.0000) 12 O -0.008923 -0.047958 25.866758 ( 0.0000, 0.0000, 0.0000) 13 O 4.428480 1.553492 24.752431 ( 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 3.196185 3.114359 20.190208 ( 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 -0.003137 3.004504 23.325151 ( 0.0000, 0.0000, 0.0000) 23 O 3.194174 3.094411 22.768322 ( 0.0000, 0.0000, 0.0000) 24 O 1.232581 4.664392 21.441207 ( 0.0000, 0.0000, 0.0000) 25 O 5.159489 4.665257 21.440484 ( 0.0000, 0.0000, 0.0000) 26 O -0.010398 3.155629 25.863496 ( 0.0000, 0.0000, 0.0000) 27 O 4.436855 4.676011 24.657166 ( 0.0000, 0.0000, 0.0000) 28 O 1.938746 4.668936 24.662158 ( 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 3.195998 6.216245 20.206613 ( 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 -0.004380 6.216330 23.599881 ( 0.0000, 0.0000, 0.0000) 38 O 3.192416 6.217229 22.754920 ( 0.0000, 0.0000, 0.0000) 39 O 1.232508 7.765229 21.441611 ( 0.0000, 0.0000, 0.0000) 40 O 5.158579 7.763206 21.439460 ( 0.0000, 0.0000, 0.0000) 41 O 4.436536 7.751489 24.686274 ( 0.0000, 0.0000, 0.0000) 42 O 1.941333 7.758692 24.683280 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.003228 0.013065 21.346367 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195121 1.551228 21.481500 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192360 -0.002620 24.916553 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005510 1.548581 24.774369 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.002137 3.089821 21.345176 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195823 4.655428 21.487012 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.191678 3.108629 24.906022 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001708 6.215324 21.444620 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195459 7.778154 21.487629 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.186726 6.213624 24.865995 ( 0.0000, 0.0000, 0.0000) 68 O 3.189234 6.186823 26.567085 ( 0.0000, 0.0000, 0.0000) 69 O 3.200513 3.180628 26.601171 ( 0.0000, 0.0000, 0.0000) 70 O 3.198363 -0.049905 26.612011 ( 0.0000, 0.0000, 0.0000) 71 O 1.957328 1.552494 24.759231 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.008259 8.003924 24.483775 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.008761 4.410458 24.477442 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:01:46 -4.05 +inf -533.252068 3 1 iter: 2 23:02:48 -2.90 -2.80 -538.703055 3 1 iter: 3 23:03:52 -3.12 -1.69 -533.262732 3 1 iter: 4 23:04:55 -3.60 -2.69 -533.205508 3 1 iter: 5 23:05:57 -4.28 -3.63 -533.203988 3 1 iter: 6 23:07:00 -4.81 -3.77 -533.199479 3 1 iter: 7 23:08:03 -5.35 -3.96 -533.197531 2 1 iter: 8 23:09:06 -5.62 -3.79 -533.195847 2 1 iter: 9 23:10:09 -5.73 -3.77 -533.198079 2 1 iter: 10 23:11:12 -6.09 -4.42 -533.198195 1 1 iter: 11 23:12:14 -6.52 -4.34 -533.197381 2 1 iter: 12 23:13:17 -6.57 -4.37 -533.198032 2 1 iter: 13 23:14:20 -6.84 -4.52 -533.197628 2 1 iter: 14 23:15:23 -7.07 -4.51 -533.197428 2 1 iter: 15 23:16:25 -7.39 -4.57 -533.197411 2 1 iter: 16 23:17:28 -7.42 -4.52 -533.197945 2 1 Converged after 16 iterations. Dipole moment: (-53.284236, -45.055323, -0.319991) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +420.886284 Potential: -584.331950 External: +0.000000 XC: -393.117500 Entropy (-ST): -1.852432 Local: +24.291437 -------------------------- Free energy: -534.124161 Extrapolated: -533.197945 Dipole-layer corrected work functions: 5.682691, 6.653516 eV Fermi level: -6.16810 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24940 0.46183 0 337 -6.18829 0.36687 0 338 -6.14667 0.29774 0 339 -6.12934 0.26952 1 336 -6.20910 0.40072 1 337 -6.18539 0.36208 1 338 -6.17225 0.34025 1 339 -6.14806 0.30004 No gap Forces in eV/Ang: 0 O -0.00004 -0.03272 -0.31008 1 O 0.00056 -0.00392 0.55112 2 O -0.45255 0.00007 -0.65498 3 O 0.45259 0.00010 -0.65480 4 O 0.00452 0.00409 -0.02444 5 O -0.00005 -0.11792 -0.20966 6 O -0.05115 0.00040 -0.00099 7 O 0.05075 0.00040 -0.00309 8 O 0.00718 -0.00021 0.00698 9 O -0.00800 -0.01138 0.02214 10 O -0.00522 -0.00196 -0.00407 11 O 0.01677 -0.00217 0.00189 12 O 0.00641 0.00348 0.03270 13 O -0.03629 -0.01108 -0.00015 14 O -0.00029 0.02840 -0.31082 15 O 0.00039 0.00533 0.55071 16 O -0.45282 -0.00202 -0.65314 17 O 0.45296 -0.00204 -0.65284 18 O 0.00422 -0.00546 -0.01620 19 O -0.00281 0.10699 -0.22266 20 O -0.05206 0.00682 -0.00583 21 O 0.05114 0.00665 -0.00975 22 O -0.00858 0.00099 -0.00172 23 O -0.00198 0.00758 -0.00131 24 O 0.00464 -0.00649 0.00894 25 O 0.00281 -0.00796 0.00684 26 O 0.00506 -0.02574 0.03446 27 O 0.00399 -0.00057 -0.00205 28 O 0.01744 0.00793 0.01095 29 O -0.00027 -0.00031 -0.32306 30 O 0.00061 -0.00103 0.52694 31 O -0.45328 0.00186 -0.65336 32 O 0.45327 0.00192 -0.65315 33 O -0.00017 -0.00015 -0.00196 34 O -0.00075 -0.01119 0.70751 35 O -0.05158 -0.01010 -0.00756 36 O 0.05105 -0.01010 -0.01109 37 O 0.00366 -0.00311 0.00663 38 O 0.02211 -0.00624 -0.02773 39 O 0.00458 0.00382 0.00283 40 O 0.00348 0.00784 0.00536 41 O 0.00017 -0.01668 -0.00209 42 O 0.00272 -0.02583 0.00910 43 O 0.00008 -0.00548 1.41260 44 O -0.00007 0.00626 1.41081 45 O -0.00017 0.00020 1.40354 46 Ru 0.00007 0.00043 1.60050 47 Ru -0.00028 0.00065 -2.38802 48 Ru -0.00265 0.00673 0.48329 49 Ru 0.00195 -0.00064 -0.54321 50 Ru 0.00537 0.00612 0.00985 51 Ru 0.00496 -0.00874 -0.00607 52 Ru -0.00158 -0.01628 0.01147 53 Ru -0.00905 0.00120 -0.00447 54 Ru -0.00000 -0.00065 1.60040 55 Ru -0.00042 0.00415 -2.36642 56 Ru -0.00237 -0.01558 0.49238 57 Ru 0.00238 0.09435 -0.27844 58 Ru 0.00476 -0.00620 0.00877 59 Ru 0.00034 -0.01128 0.00128 60 Ru -0.00342 0.01025 -0.00449 61 Ru 0.00001 0.00033 1.60755 62 Ru -0.00027 -0.00487 -2.36920 63 Ru -0.00240 0.00138 0.56600 64 Ru 0.00050 -0.08643 -0.27454 65 Ru 0.00136 0.00050 -0.02985 66 Ru -0.00017 0.01480 0.01371 67 Ru 0.01211 -0.00203 0.00560 68 O 0.00325 -0.00492 -0.01585 69 O 0.00147 -0.00672 -0.01727 70 O -0.00276 -0.06482 -0.00159 71 O 0.02402 -0.00250 -0.00818 72 Ti 0.00490 -0.02926 -0.00642 73 Ti 0.00969 0.03930 0.00406 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O Ru Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196488 -0.003215 20.186452 ( 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 -0.011751 0.083280 23.335744 ( 0.0000, 0.0000, 0.0000) 9 O 3.191821 0.003487 22.786818 ( 0.0000, 0.0000, 0.0000) 10 O 1.254103 1.552410 21.381448 ( 0.0000, 0.0000, 0.0000) 11 O 5.137552 1.553819 21.378865 ( 0.0000, 0.0000, 0.0000) 12 O -0.006576 -0.046078 25.875241 ( 0.0000, 0.0000, 0.0000) 13 O 4.426773 1.548891 24.766201 ( 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 3.196237 3.110802 20.187738 ( 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 -0.003589 3.004526 23.331194 ( 0.0000, 0.0000, 0.0000) 23 O 3.192839 3.096576 22.776218 ( 0.0000, 0.0000, 0.0000) 24 O 1.231783 4.662176 21.443394 ( 0.0000, 0.0000, 0.0000) 25 O 5.160732 4.662337 21.441795 ( 0.0000, 0.0000, 0.0000) 26 O -0.008937 3.149311 25.874005 ( 0.0000, 0.0000, 0.0000) 27 O 4.441983 4.676640 24.654948 ( 0.0000, 0.0000, 0.0000) 28 O 1.941144 4.670210 24.667620 ( 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 3.195260 6.214711 20.209503 ( 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 6.214026 23.598435 ( 0.0000, 0.0000, 0.0000) 38 O 3.194498 6.214938 22.743050 ( 0.0000, 0.0000, 0.0000) 39 O 1.231351 7.764604 21.441030 ( 0.0000, 0.0000, 0.0000) 40 O 5.159856 7.763429 21.438476 ( 0.0000, 0.0000, 0.0000) 41 O 4.438062 7.748095 24.685959 ( 0.0000, 0.0000, 0.0000) 42 O 1.941364 7.752223 24.689083 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002648 0.013922 21.348791 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195894 1.549501 21.487756 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191622 -0.004572 24.932649 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005892 1.548230 24.780957 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001599 3.090260 21.347820 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.196303 4.648937 21.487469 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192961 3.106995 24.917759 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001329 6.214678 21.437235 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195527 7.783788 21.490531 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190227 6.211629 24.867046 ( 0.0000, 0.0000, 0.0000) 68 O 3.189320 6.184053 26.567112 ( 0.0000, 0.0000, 0.0000) 69 O 3.203300 3.206100 26.610963 ( 0.0000, 0.0000, 0.0000) 70 O 3.199253 -0.087534 26.625549 ( 0.0000, 0.0000, 0.0000) 71 O 1.956918 1.553344 24.774097 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.007187 7.999818 24.491180 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005394 4.412992 24.484819 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:19:42 -1.91 +inf -535.825403 4 1 iter: 2 23:20:45 -0.60 -1.84 -792.393839 35 1 iter: 3 23:21:48 -1.18 -0.96 -548.510901 33 1 iter: 4 23:22:51 -1.26 -1.57 -534.729752 3 1 iter: 5 23:23:54 -1.87 -1.99 -533.875581 4 1 iter: 6 23:24:57 -2.29 -2.25 -533.676476 3 1 iter: 7 23:25:59 -2.12 -2.35 -533.870434 4 1 iter: 8 23:27:02 -2.83 -2.15 -533.267903 4 1 iter: 9 23:28:05 -3.16 -2.71 -533.261949 3 1 iter: 10 23:29:07 -3.44 -2.64 -533.238137 3 1 iter: 11 23:30:10 -3.61 -2.94 -533.203016 2 1 iter: 12 23:31:13 -3.90 -3.25 -533.228700 3 1 iter: 13 23:32:16 -4.05 -2.97 -533.203583 3 1 iter: 14 23:33:19 -4.27 -3.24 -533.208308 2 1 iter: 15 23:34:21 -4.34 -3.20 -533.192545 3 1 iter: 16 23:35:24 -4.66 -3.11 -533.200691 3 1 iter: 17 23:36:27 -4.82 -3.49 -533.199951 3 1 iter: 18 23:37:29 -4.99 -3.40 -533.195341 3 1 iter: 19 23:38:32 -5.29 -3.53 -533.193400 3 1 iter: 20 23:39:35 -5.61 -3.71 -533.194964 2 1 iter: 21 23:40:37 -5.81 -3.93 -533.194599 2 1 iter: 22 23:41:40 -5.88 -3.98 -533.194409 2 1 iter: 23 23:42:43 -6.16 -3.82 -533.195546 2 1 iter: 24 23:43:46 -6.37 -4.24 -533.195078 2 1 iter: 25 23:44:49 -6.35 -4.20 -533.194685 2 1 iter: 26 23:45:51 -6.63 -4.13 -533.195630 2 1 iter: 27 23:46:54 -6.90 -4.31 -533.195720 2 1 iter: 28 23:47:57 -7.24 -4.65 -533.195658 2 1 iter: 29 23:48:59 -7.40 -4.55 -533.195609 2 1 iter: 30 23:50:02 -7.39 -4.68 -533.196138 2 1 iter: 31 23:51:05 -7.69 -4.64 -533.195962 2 1 Converged after 31 iterations. Dipole moment: (-53.879878, -41.921146, -0.316121) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +418.539747 Potential: -582.437746 External: +0.000000 XC: -392.673938 Entropy (-ST): -1.856209 Local: +24.304079 -------------------------- Free energy: -534.124067 Extrapolated: -533.195962 Dipole-layer corrected work functions: 5.682886, 6.641972 eV Fermi level: -6.16243 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24287 0.46062 0 337 -6.18822 0.37609 0 338 -6.13925 0.29487 0 339 -6.12364 0.26949 1 336 -6.20404 0.40170 1 337 -6.18028 0.36300 1 338 -6.16568 0.33876 1 339 -6.14223 0.29978 No gap Forces in eV/Ang: 0 O 0.00003 -0.03023 -0.30821 1 O 0.00054 -0.00570 0.56039 2 O -0.45130 -0.00001 -0.65787 3 O 0.45144 -0.00002 -0.65774 4 O 0.00101 -0.03591 0.00965 5 O 0.00022 -0.10650 -0.16757 6 O -0.04362 0.00097 -0.01095 7 O 0.04322 0.00091 -0.01334 8 O 0.01617 -0.07120 0.01077 9 O 0.03866 0.01689 -0.05690 10 O 0.04306 -0.02395 -0.02184 11 O -0.05508 -0.03388 -0.01554 12 O -0.00665 -0.04761 -0.03446 13 O -0.09646 0.01392 0.02262 14 O -0.00024 0.02685 -0.30995 15 O 0.00065 0.00954 0.55598 16 O -0.45162 -0.00219 -0.65528 17 O 0.45175 -0.00216 -0.65495 18 O 0.00461 -0.00403 0.03823 19 O -0.00074 0.10379 -0.18154 20 O -0.05347 0.00850 -0.00301 21 O 0.05255 0.00777 -0.00725 22 O -0.00137 0.03373 0.02132 23 O 0.01218 -0.02283 -0.00269 24 O 0.03327 0.00329 -0.02923 25 O -0.02091 0.00390 -0.02287 26 O -0.00473 0.03533 -0.05125 27 O -0.03386 -0.00827 0.03337 28 O -0.00636 -0.02359 -0.01041 29 O -0.00010 -0.00061 -0.32259 30 O 0.00130 -0.00194 0.52778 31 O -0.45197 0.00208 -0.65557 32 O 0.45194 0.00208 -0.65536 33 O 0.00788 0.02009 0.04415 34 O -0.00012 -0.01821 0.67395 35 O -0.05366 -0.01241 -0.00289 36 O 0.05319 -0.01155 -0.00637 37 O 0.00729 0.00821 0.02560 38 O -0.00642 0.00466 0.00941 39 O 0.03519 0.01619 -0.00539 40 O -0.02248 0.01571 0.00632 41 O 0.00793 -0.00068 0.01351 42 O -0.00599 -0.01910 -0.00982 43 O 0.00027 -0.00521 1.41269 44 O 0.00008 0.00609 1.41025 45 O 0.00000 0.00015 1.39836 46 Ru 0.00007 0.00087 1.59747 47 Ru -0.00065 0.00084 -2.39908 48 Ru -0.00209 0.02759 0.48021 49 Ru 0.00148 -0.00226 -0.53590 50 Ru 0.00720 -0.01187 0.02254 51 Ru -0.00307 0.00104 0.00151 52 Ru -0.00041 -0.03147 -0.07261 53 Ru -0.00691 -0.01348 0.02452 54 Ru 0.00003 -0.00094 1.59803 55 Ru -0.00072 0.00829 -2.36624 56 Ru -0.00305 -0.03872 0.48567 57 Ru 0.00185 0.08203 -0.28638 58 Ru 0.00678 -0.02743 0.02873 59 Ru -0.00554 0.04720 0.00491 60 Ru -0.00119 0.03055 -0.05709 61 Ru 0.00007 0.00029 1.60412 62 Ru -0.00057 -0.00970 -2.37188 63 Ru -0.00515 0.00089 0.58796 64 Ru 0.00036 -0.07326 -0.28099 65 Ru -0.00728 -0.00148 0.06563 66 Ru -0.00365 -0.04053 -0.00900 67 Ru 0.00422 0.00469 -0.01605 68 O 0.01329 0.00642 0.00916 69 O -0.00690 -0.00689 0.02216 70 O -0.00218 0.00114 0.06029 71 O 0.09984 -0.03246 -0.00247 72 Ti 0.01997 0.05937 -0.07169 73 Ti 0.00297 -0.02787 -0.04474 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O Ru Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196306 -0.006195 20.187185 ( 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 -0.012625 0.082524 23.333090 ( 0.0000, 0.0000, 0.0000) 9 O 3.193457 0.006407 22.779994 ( 0.0000, 0.0000, 0.0000) 10 O 1.254771 1.551659 21.378643 ( 0.0000, 0.0000, 0.0000) 11 O 5.135759 1.552647 21.375591 ( 0.0000, 0.0000, 0.0000) 12 O -0.007770 -0.047574 25.871173 ( 0.0000, 0.0000, 0.0000) 13 O 4.426606 1.551250 24.760088 ( 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 3.196269 3.112622 20.189048 ( 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 -0.003417 3.004532 23.328244 ( 0.0000, 0.0000, 0.0000) 23 O 3.193537 3.095227 22.772391 ( 0.0000, 0.0000, 0.0000) 24 O 1.232373 4.663186 21.442453 ( 0.0000, 0.0000, 0.0000) 25 O 5.159980 4.663726 21.441371 ( 0.0000, 0.0000, 0.0000) 26 O -0.009681 3.152850 25.868740 ( 0.0000, 0.0000, 0.0000) 27 O 4.439160 4.676311 24.656352 ( 0.0000, 0.0000, 0.0000) 28 O 1.940060 4.669496 24.664983 ( 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 3.195629 6.215632 20.208479 ( 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 -0.003582 6.215235 23.599384 ( 0.0000, 0.0000, 0.0000) 38 O 3.193567 6.216087 22.749145 ( 0.0000, 0.0000, 0.0000) 39 O 1.232127 7.765142 21.441602 ( 0.0000, 0.0000, 0.0000) 40 O 5.159086 7.763534 21.439399 ( 0.0000, 0.0000, 0.0000) 41 O 4.437329 7.749535 24.686264 ( 0.0000, 0.0000, 0.0000) 42 O 1.941322 7.755152 24.686265 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002917 0.013518 21.347952 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195467 1.550300 21.484585 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192039 -0.003940 24.924725 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005803 1.548302 24.777948 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001841 3.089726 21.346853 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195961 4.652300 21.487592 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192290 3.108183 24.911983 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001612 6.214998 21.440947 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195394 7.780955 21.489440 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188543 6.212666 24.866355 ( 0.0000, 0.0000, 0.0000) 68 O 3.189392 6.185518 26.566985 ( 0.0000, 0.0000, 0.0000) 69 O 3.202043 3.193602 26.606522 ( 0.0000, 0.0000, 0.0000) 70 O 3.198816 -0.069392 26.619499 ( 0.0000, 0.0000, 0.0000) 71 O 1.958142 1.552648 24.767305 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.007597 8.001666 24.486798 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.007062 4.412132 24.480685 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:53:20 -2.57 +inf -533.313811 3 1 iter: 2 23:54:23 -2.53 -2.68 -539.802626 4 1 iter: 3 23:55:26 -2.72 -1.67 -533.468434 4 1 iter: 4 23:56:29 -3.33 -2.41 -533.245155 3 1 iter: 5 23:57:32 -3.90 -2.95 -533.271345 3 1 iter: 6 23:58:34 -4.66 -2.81 -533.215324 3 1 iter: 7 23:59:37 -4.89 -3.33 -533.202551 3 1 iter: 8 00:00:40 -5.02 -3.37 -533.196091 2 1 iter: 9 00:01:43 -5.42 -3.29 -533.196781 2 1 iter: 10 00:02:46 -5.50 -3.52 -533.199353 3 1 iter: 11 00:03:49 -5.64 -3.58 -533.201485 2 1 iter: 12 00:04:52 -6.03 -3.59 -533.197648 2 1 iter: 13 00:05:54 -5.65 -3.71 -533.204303 2 1 iter: 14 00:06:57 -5.73 -3.49 -533.201180 2 1 iter: 15 00:08:00 -5.82 -3.67 -533.198631 2 1 iter: 16 00:09:03 -6.30 -4.07 -533.198029 2 1 iter: 17 00:10:06 -6.71 -4.22 -533.198211 2 1 iter: 18 00:11:08 -6.77 -4.23 -533.198450 2 1 iter: 19 00:12:11 -6.93 -4.32 -533.197772 2 1 iter: 20 00:13:14 -7.12 -4.48 -533.198626 2 1 iter: 21 00:14:17 -7.69 -4.37 -533.198386 2 1 Converged after 21 iterations. Dipole moment: (-53.584687, -43.322022, -0.319231) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.670567 Potential: -583.345825 External: +0.000000 XC: -392.889164 Entropy (-ST): -1.854426 Local: +24.293249 -------------------------- Free energy: -534.125599 Extrapolated: -533.198386 Dipole-layer corrected work functions: 5.682305, 6.650826 eV Fermi level: -6.16657 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24773 0.46164 0 337 -6.18961 0.37157 0 338 -6.14427 0.29633 0 339 -6.12777 0.26947 1 336 -6.20788 0.40123 1 337 -6.18410 0.36248 1 338 -6.17032 0.33959 1 339 -6.14628 0.29964 No gap Forces in eV/Ang: 0 O -0.00002 -0.03213 -0.30907 1 O 0.00054 -0.00500 0.55414 2 O -0.45273 -0.00004 -0.65525 3 O 0.45281 -0.00003 -0.65509 4 O 0.00210 -0.00466 -0.00555 5 O -0.00003 -0.11337 -0.18850 6 O -0.04837 0.00059 -0.00594 7 O 0.04800 0.00065 -0.00799 8 O 0.01102 -0.01392 -0.00122 9 O 0.00415 -0.01904 0.00606 10 O 0.01044 -0.01050 -0.00305 11 O -0.00361 -0.01098 0.00395 12 O 0.00186 -0.01412 0.00094 13 O -0.04037 -0.00638 0.02894 14 O -0.00028 0.02794 -0.31000 15 O 0.00048 0.00741 0.55167 16 O -0.45297 -0.00215 -0.65302 17 O 0.45312 -0.00213 -0.65272 18 O 0.00371 -0.00289 0.00414 19 O -0.00188 0.10486 -0.20181 20 O -0.05366 0.00765 -0.00426 21 O 0.05281 0.00717 -0.00818 22 O -0.00665 0.00767 0.01000 23 O 0.00013 0.00097 -0.00568 24 O 0.00759 -0.00505 -0.00580 25 O -0.00215 -0.00789 -0.00470 26 O 0.00192 -0.00811 -0.00341 27 O -0.00529 0.00492 0.00629 28 O 0.00228 0.00075 0.00003 29 O -0.00016 -0.00033 -0.32388 30 O 0.00094 -0.00134 0.52660 31 O -0.45339 0.00208 -0.65326 32 O 0.45337 0.00211 -0.65305 33 O 0.00275 0.00467 0.01832 34 O -0.00061 -0.01341 0.70349 35 O -0.05271 -0.01141 -0.00605 36 O 0.05226 -0.01109 -0.00952 37 O 0.00468 -0.00261 0.01983 38 O 0.01215 -0.00057 -0.00457 39 O 0.00972 0.00330 -0.00216 40 O -0.00238 0.00669 0.00280 41 O 0.00578 -0.01271 0.00159 42 O -0.00309 -0.03287 0.00551 43 O 0.00014 -0.00540 1.41672 44 O -0.00003 0.00620 1.41473 45 O -0.00013 0.00028 1.40545 46 Ru 0.00007 0.00065 1.60139 47 Ru -0.00042 0.00057 -2.39089 48 Ru -0.00214 0.01759 0.48366 49 Ru 0.00159 -0.00115 -0.54023 50 Ru 0.00586 -0.00140 0.00430 51 Ru -0.00085 -0.00061 -0.01737 52 Ru 0.00334 -0.03114 -0.00688 53 Ru -0.00121 -0.00358 0.02309 54 Ru 0.00001 -0.00103 1.60149 55 Ru -0.00052 0.00589 -2.36286 56 Ru -0.00246 -0.02637 0.49439 57 Ru 0.00207 0.08538 -0.28189 58 Ru 0.00171 -0.01128 0.01065 59 Ru 0.00092 0.01876 0.00560 60 Ru -0.00990 0.02017 -0.01687 61 Ru 0.00004 0.00054 1.60841 62 Ru -0.00038 -0.00676 -2.36744 63 Ru -0.00388 0.00038 0.57850 64 Ru 0.00046 -0.07712 -0.27666 65 Ru 0.00098 0.00142 0.00663 66 Ru 0.00074 -0.01795 0.00507 67 Ru 0.00109 0.00131 0.01670 68 O 0.00477 -0.00004 -0.01002 69 O 0.01031 0.02699 -0.02140 70 O 0.00193 -0.01821 0.02794 71 O 0.02372 -0.00515 0.00006 72 Ti 0.01115 0.00156 -0.02216 73 Ti 0.00318 0.00962 -0.02037 System changes: positions Initializing position-dependent things. Density initialized from wave functions O Ti O O O Ru Ti O O O Ru Ru 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 O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196265 -0.006051 20.186951 ( 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 -0.012410 0.082898 23.333867 ( 0.0000, 0.0000, 0.0000) 9 O 3.193227 0.006274 22.781735 ( 0.0000, 0.0000, 0.0000) 10 O 1.254648 1.551510 21.379017 ( 0.0000, 0.0000, 0.0000) 11 O 5.135761 1.552518 21.376143 ( 0.0000, 0.0000, 0.0000) 12 O -0.007581 -0.048303 25.872519 ( 0.0000, 0.0000, 0.0000) 13 O 4.425652 1.550815 24.764292 ( 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 3.196263 3.112407 20.188998 ( 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 -0.003411 3.003789 23.328985 ( 0.0000, 0.0000, 0.0000) 23 O 3.193316 3.094928 22.773915 ( 0.0000, 0.0000, 0.0000) 24 O 1.232258 4.662754 21.443137 ( 0.0000, 0.0000, 0.0000) 25 O 5.159974 4.663265 21.442124 ( 0.0000, 0.0000, 0.0000) 26 O -0.009588 3.153025 25.869936 ( 0.0000, 0.0000, 0.0000) 27 O 4.439443 4.676523 24.656518 ( 0.0000, 0.0000, 0.0000) 28 O 1.940296 4.669498 24.665848 ( 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 3.195458 6.215596 20.209694 ( 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 -0.003380 6.215010 23.599839 ( 0.0000, 0.0000, 0.0000) 38 O 3.193696 6.215913 22.748656 ( 0.0000, 0.0000, 0.0000) 39 O 1.231983 7.765298 21.442152 ( 0.0000, 0.0000, 0.0000) 40 O 5.159076 7.763712 21.440085 ( 0.0000, 0.0000, 0.0000) 41 O 4.437572 7.748831 24.686553 ( 0.0000, 0.0000, 0.0000) 42 O 1.941198 7.754140 24.687267 ( 0.0000, 0.0000, 0.0000) 43 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 46 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 47 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 49 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru -0.002975 0.013725 21.348479 ( 0.0000, 0.0000, 0.0000) 51 Ru 3.195337 1.550151 21.485425 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192166 -0.004614 24.927827 ( 0.0000, 0.0000, 0.0000) 53 Ru -0.005752 1.548085 24.779894 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 55 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 57 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru -0.001914 3.089318 21.347425 ( 0.0000, 0.0000, 0.0000) 59 Ru 3.195827 4.651663 21.488498 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.192409 3.108495 24.914600 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 62 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 64 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru -0.001736 6.214922 21.440456 ( 0.0000, 0.0000, 0.0000) 66 Ru 3.195203 7.781530 21.490487 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.188789 6.212503 24.866558 ( 0.0000, 0.0000, 0.0000) 68 O 3.189481 6.185383 26.566940 ( 0.0000, 0.0000, 0.0000) 69 O 3.202943 3.198323 26.608894 ( 0.0000, 0.0000, 0.0000) 70 O 3.199111 -0.074854 26.622833 ( 0.0000, 0.0000, 0.0000) 71 O 1.959037 1.552524 24.771508 ( 0.0000, 0.0000, 0.0000) 72 Ti -0.007383 8.001047 24.486638 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006830 4.412547 24.480499 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:16:32 -3.21 +inf -534.122624 3 1 iter: 2 00:17:35 -1.32 -2.04 -636.502982 35 1 iter: 3 00:18:38 -1.75 -1.15 -537.612897 37 1 iter: 4 00:19:41 -2.09 -1.88 -533.589086 3 1 iter: 5 00:20:44 -2.70 -2.49 -533.505334 3 1 iter: 6 00:21:46 -2.92 -2.45 -533.253375 3 1 iter: 7 00:22:49 -3.11 -3.03 -533.225961 3 1 iter: 8 00:23:52 -3.81 -2.64 -533.197653 3 1 iter: 9 00:24:55 -4.20 -3.27 -533.193918 2 1 iter: 10 00:25:57 -4.54 -3.31 -533.198657 3 1 iter: 11 00:27:00 -4.85 -3.79 -533.200250 3 1 iter: 12 00:28:03 -5.09 -3.78 -533.207592 2 1 iter: 13 00:29:06 -5.27 -3.41 -533.198855 3 1 iter: 14 00:30:08 -5.48 -3.89 -533.198882 2 1 iter: 15 00:31:11 -5.77 -4.15 -533.200324 2 1 iter: 16 00:32:14 -5.93 -3.87 -533.197935 2 1 iter: 17 00:33:17 -6.22 -4.37 -533.198300 2 1 iter: 18 00:34:19 -6.53 -4.36 -533.198242 2 1 iter: 19 00:35:22 -6.69 -4.43 -533.197749 2 1 iter: 20 00:36:25 -6.96 -4.53 -533.197608 2 1 iter: 21 00:37:28 -7.24 -4.41 -533.197866 2 1 iter: 22 00:38:30 -7.44 -4.61 -533.197734 2 1 Converged after 22 iterations. Dipole moment: (-53.634905, -42.770189, -0.318205) |e|*Ang Energy contributions relative to reference atoms: (reference = -2860173.913566) Kinetic: +419.155768 Potential: -582.934287 External: +0.000000 XC: -392.794903 Entropy (-ST): -1.856164 Local: +24.303770 -------------------------- Free energy: -534.125816 Extrapolated: -533.197734 Dipole-layer corrected work functions: 5.683263, 6.648671 eV Fermi level: -6.16597 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 336 -6.24599 0.46002 0 337 -6.19048 0.37398 0 338 -6.14425 0.29727 0 339 -6.12704 0.26926 1 336 -6.20720 0.40109 1 337 -6.18299 0.36164 1 338 -6.16973 0.33961 1 339 -6.14622 0.30053 No gap Forces in eV/Ang: 0 O -0.00003 -0.03156 -0.30927 1 O 0.00049 -0.00497 0.55652 2 O -0.45340 0.00004 -0.65419 3 O 0.45349 0.00005 -0.65399 4 O 0.00171 -0.00984 0.00340 5 O -0.00045 -0.11321 -0.17963 6 O -0.04804 0.00083 -0.00726 7 O 0.04756 0.00088 -0.00956 8 O 0.01195 -0.02739 0.00801 9 O 0.01027 -0.01095 0.00097 10 O 0.02093 -0.01054 -0.00543 11 O -0.01772 -0.01345 0.00108 12 O -0.00012 -0.02382 -0.03178 13 O -0.03939 -0.00239 0.02098 14 O -0.00029 0.02730 -0.31038 15 O 0.00041 0.00772 0.55390 16 O -0.45379 -0.00217 -0.65183 17 O 0.45393 -0.00214 -0.65150 18 O 0.00344 -0.00515 0.01259 19 O -0.00206 0.10469 -0.19221 20 O -0.05436 0.00879 -0.00398 21 O 0.05341 0.00809 -0.00818 22 O -0.00710 0.01667 0.02605 23 O 0.00363 -0.00734 -0.00204 24 O 0.01104 -0.00304 -0.01240 25 O -0.00409 -0.00443 -0.01114 26 O -0.00012 0.00518 -0.03619 27 O -0.00408 -0.00541 0.00943 28 O -0.00343 -0.00742 -0.00287 29 O -0.00018 -0.00041 -0.32289 30 O 0.00098 -0.00154 0.52803 31 O -0.45417 0.00202 -0.65211 32 O 0.45416 0.00203 -0.65189 33 O 0.00366 0.00802 0.02152 34 O -0.00139 -0.01477 0.69510 35 O -0.05372 -0.01272 -0.00552 36 O 0.05317 -0.01214 -0.00928 37 O 0.00418 -0.00112 0.01945 38 O 0.00838 0.00057 0.00981 39 O 0.01323 0.00582 -0.00463 40 O -0.00453 0.00797 0.00003 41 O 0.00882 -0.00133 0.00123 42 O -0.00277 -0.02049 0.00021 43 O 0.00015 -0.00548 1.40755 44 O -0.00003 0.00649 1.40537 45 O -0.00012 0.00010 1.39573 46 Ru 0.00007 0.00088 1.60482 47 Ru -0.00043 0.00076 -2.39769 48 Ru -0.00208 0.01747 0.48092 49 Ru 0.00170 -0.00098 -0.53962 50 Ru 0.00484 -0.01118 -0.00170 51 Ru 0.00276 -0.00423 -0.00565 52 Ru -0.00281 -0.01243 0.00084 53 Ru -0.00595 -0.00498 0.00329 54 Ru 0.00001 -0.00105 1.60495 55 Ru -0.00053 0.00623 -2.36863 56 Ru -0.00224 -0.02841 0.49076 57 Ru 0.00222 0.08551 -0.28250 58 Ru 0.00371 -0.00504 0.00127 59 Ru 0.00160 0.01193 -0.01099 60 Ru -0.00285 0.00145 -0.02301 61 Ru 0.00004 0.00034 1.61148 62 Ru -0.00041 -0.00733 -2.37322 63 Ru -0.00390 0.00129 0.58496 64 Ru 0.00066 -0.07717 -0.27794 65 Ru 0.00087 -0.00210 0.01743 66 Ru 0.00286 -0.00986 -0.01483 67 Ru 0.00561 -0.00225 -0.00321 68 O 0.00835 -0.00069 0.00698 69 O 0.00352 0.02784 -0.00558 70 O 0.00177 -0.00612 0.03212 71 O 0.01767 -0.01176 -0.00503 72 Ti 0.00970 0.01951 -0.01501 73 Ti 0.00436 -0.01543 -0.00561 Writing to Ti-AC1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.622 3.622 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 436.832 436.832 1.0% | Hamiltonian: 17.367 0.004 0.0% | Atomic: 2.213 0.026 0.0% | XC Correction: 2.186 2.186 0.0% | Calculate atomic Hamiltonians: 0.263 0.263 0.0% | Communicate: 7.330 7.330 0.0% | Hartree integrate/restrict: 0.165 0.165 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.565 1.655 0.0% | Communicate bwd 0: 0.522 0.522 0.0% | Communicate bwd 1: 0.602 0.602 0.0% | Communicate fwd 0: 0.482 0.482 0.0% | Communicate fwd 1: 0.636 0.636 0.0% | fft: 0.309 0.309 0.0% | fft2: 0.360 0.360 0.0% | XC 3D grid: 2.810 2.810 0.0% | vbar: 0.017 0.017 0.0% | LCAO initialization: 50.331 4.525 0.0% | LCAO eigensolver: 22.738 0.019 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.692 6.692 0.0% | Orbital Layouts: 15.946 15.946 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.081 0.081 0.0% | LCAO to grid: 19.377 19.377 0.0% | Set positions (LCAO WFS): 3.691 2.960 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.373 0.373 0.0% | mktci: 0.351 0.351 0.0% | Redistribute: 0.041 0.041 0.0% | SCF-cycle: 43170.771 2.008 0.0% | Davidson: 42489.507 7147.781 15.9% |-----| Apply hamiltonian: 1060.393 1060.393 2.4% || Subspace diag: 6299.288 0.429 0.0% | calc_h_matrix: 2532.335 1736.897 3.9% |-| Apply hamiltonian: 795.438 795.438 1.8% || diagonalize: 386.230 386.230 0.9% | rotate_psi: 3380.294 3380.294 7.5% |--| calc. matrices: 17786.541 12970.495 28.8% |-----------| Apply hamiltonian: 4816.046 4816.046 10.7% |---| diagonalize: 3482.291 3482.291 7.7% |--| rotate_psi: 6713.212 6713.212 14.9% |-----| Density: 88.071 0.022 0.0% | Atomic density matrices: 12.627 12.627 0.0% | Mix: 3.748 3.748 0.0% | Multipole moments: 0.998 0.998 0.0% | Pseudo density: 70.675 70.659 0.2% | Symmetrize density: 0.016 0.016 0.0% | Hamiltonian: 414.782 0.098 0.0% | Atomic: 52.052 0.643 0.0% | XC Correction: 51.409 51.409 0.1% | Calculate atomic Hamiltonians: 6.298 6.298 0.0% | Communicate: 176.406 176.406 0.4% | Hartree integrate/restrict: 3.890 3.890 0.0% | Poisson: 108.473 39.447 0.1% | Communicate bwd 0: 12.375 12.375 0.0% | Communicate bwd 1: 14.329 14.329 0.0% | Communicate fwd 0: 11.510 11.510 0.0% | Communicate fwd 1: 15.225 15.225 0.0% | fft: 7.139 7.139 0.0% | fft2: 8.449 8.449 0.0% | XC 3D grid: 67.178 67.178 0.1% | vbar: 0.387 0.387 0.0% | Orthonormalize: 176.403 0.037 0.0% | calc_s_matrix: 31.253 31.253 0.1% | inverse-cholesky: 77.394 77.394 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 67.715 67.715 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1361.071 1361.071 3.0% || ------------------------------------------------------------------- Total: 45040.037 100.0% Memory usage: 500.50 MiB Date: Thu Dec 9 00:38:47 2021