___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node246.cluster Date: Sun Jan 30 13:26:49 2022 Arch: x86_64 Pid: 4007 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: -2962241.168588 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: 83.71 MiB Calculator: 230.53 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.02 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: 223.08 MiB Arrays psit_nG: 146.25 MiB Eigensolver: 75.75 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 75 Number of atomic orbitals: 1359 Number of bands in calculation: 416 Bands to converge: occupied states only Number of valence electrons: 686 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 416 bands from LCAO basis set O ORu O O O Ru ORu O O O O Ru ORu O O ORu O O Ti RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu 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 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 3.196736 0.001300 20.162067 ( 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 0.002289 -0.037683 23.389909 ( 0.0000, 0.0000, 0.0000) 9 O 3.194989 -0.015880 22.746825 ( 0.0000, 0.0000, 0.0000) 10 O 1.247716 1.547159 21.424320 ( 0.0000, 0.0000, 0.0000) 11 O 5.145346 1.547241 21.424843 ( 0.0000, 0.0000, 0.0000) 12 O -0.002247 0.030836 25.776526 ( 0.0000, 0.0000, 0.0000) 13 O 4.436408 1.564851 24.594256 ( 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 3.196825 3.103893 20.167128 ( 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 0.001785 3.130859 23.358110 ( 0.0000, 0.0000, 0.0000) 23 O 3.195083 3.119393 22.730863 ( 0.0000, 0.0000, 0.0000) 24 O 1.234737 4.662845 21.410344 ( 0.0000, 0.0000, 0.0000) 25 O 5.160544 4.663213 21.409664 ( 0.0000, 0.0000, 0.0000) 26 O -0.001983 3.078586 25.939463 ( 0.0000, 0.0000, 0.0000) 27 O 4.430539 4.638701 24.723146 ( 0.0000, 0.0000, 0.0000) 28 O 1.965429 4.641275 24.723686 ( 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 3.198661 6.218024 20.177158 ( 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 0.001312 6.241928 23.387718 ( 0.0000, 0.0000, 0.0000) 38 O 3.199894 6.217883 22.552736 ( 0.0000, 0.0000, 0.0000) 39 O 1.235298 7.777055 21.410600 ( 0.0000, 0.0000, 0.0000) 40 O 5.159963 7.777095 21.409982 ( 0.0000, 0.0000, 0.0000) 41 O -0.002839 6.186493 25.765138 ( 0.0000, 0.0000, 0.0000) 42 O 4.424398 7.777368 24.736205 ( 0.0000, 0.0000, 0.0000) 43 O 1.970361 7.776838 24.736732 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000538 0.000922 21.424302 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195726 1.549262 21.473570 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197750 -0.026997 24.873965 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001025 1.604854 24.692124 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000664 3.106478 21.405814 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197349 4.652218 21.452913 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198116 3.125179 24.884564 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000900 4.572144 24.746564 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197417 7.784034 21.454325 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000178 7.789062 24.720557 ( 0.0000, 0.0000, 0.0000) 69 O 3.190106 6.190301 26.851812 ( 0.0000, 0.0000, 0.0000) 70 O 3.190164 2.950662 26.561205 ( 0.0000, 0.0000, 0.0000) 71 O 3.197148 0.163027 26.552165 ( 0.0000, 0.0000, 0.0000) 72 O 1.959894 1.562712 24.594547 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196232 6.206328 25.212094 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000065 6.220123 21.440702 ( 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 13:28:50 +0.44 +inf -653.225901 3 1 iter: 2 13:29:51 +1.82 -1.05 -2070.813195 36 1 iter: 3 13:30:52 +0.12 -0.60 -619.203535 33 1 iter: 4 13:31:53 +1.10 -1.07 -655.714784 3 1 iter: 5 13:32:54 +1.17 -1.08 -676.393620 37 1 iter: 6 13:33:55 +0.49 -1.13 -571.283154 37 1 iter: 7 13:34:56 -0.30 -1.30 -548.046159 37 1 iter: 8 13:35:57 -0.88 -1.39 -545.066009 31 1 iter: 9 13:36:58 -0.51 -1.42 -548.657671 37 1 iter: 10 13:37:59 -0.85 -1.40 -539.812647 37 1 iter: 11 13:39:00 -1.23 -1.48 -542.935927 4 1 iter: 12 13:40:01 -1.51 -1.47 -538.020445 3 1 iter: 13 13:41:01 -1.77 -1.56 -538.071666 3 1 iter: 14 13:42:02 -1.58 -1.57 -560.954147 37 1 iter: 15 13:43:03 -1.49 -1.37 -546.330460 4 1 iter: 16 13:44:04 -1.60 -1.52 -539.233216 37 1 iter: 17 13:45:05 -2.18 -1.66 -538.591221 3 1 iter: 18 13:46:06 -2.40 -1.69 -537.081882 3 1 iter: 19 13:47:07 -2.27 -1.83 -538.661498 4 1 iter: 20 13:48:08 -2.35 -1.78 -536.238755 3 1 iter: 21 13:49:09 -2.48 -2.10 -536.199929 4 1 iter: 22 13:50:09 -2.97 -2.30 -536.033171 2 1 iter: 23 13:51:11 -3.14 -2.43 -535.990143 3 1 iter: 24 13:52:12 -3.55 -2.35 -535.888340 3 1 iter: 25 13:53:13 -3.63 -2.59 -536.079445 3 1 iter: 26 13:54:14 -3.66 -2.41 -535.870436 3 1 iter: 27 13:55:15 -3.89 -2.63 -535.856882 3 1 iter: 28 13:56:16 -3.89 -2.70 -535.851652 3 1 iter: 29 13:57:16 -3.77 -2.92 -535.854727 2 1 iter: 30 13:58:17 -3.92 -3.08 -535.843874 3 1 iter: 31 13:59:18 -4.36 -3.11 -535.853926 2 1 iter: 32 14:00:19 -5.12 -3.24 -535.849210 2 1 iter: 33 14:01:20 -5.23 -3.34 -535.846388 2 1 iter: 34 14:02:21 -5.20 -3.37 -535.845533 3 1 iter: 35 14:03:21 -5.13 -3.39 -535.848728 2 1 iter: 36 14:04:22 -5.53 -3.44 -535.844088 3 1 iter: 37 14:05:23 -5.53 -3.40 -535.852172 2 1 iter: 38 14:06:24 -5.78 -3.54 -535.849472 2 1 iter: 39 14:07:25 -6.01 -3.78 -535.846260 2 1 iter: 40 14:08:26 -6.29 -3.79 -535.849404 2 1 iter: 41 14:09:27 -6.68 -3.85 -535.848503 2 1 iter: 42 14:10:28 -6.71 -4.03 -535.847730 2 1 iter: 43 14:11:28 -6.81 -4.20 -535.848038 2 1 iter: 44 14:12:29 -6.82 -4.22 -535.848237 2 1 iter: 45 14:13:30 -6.73 -4.23 -535.847554 2 1 iter: 46 14:14:31 -7.05 -4.48 -535.847843 2 1 iter: 47 14:15:32 -7.56 -4.41 -535.848308 2 1 Converged after 47 iterations. Dipole moment: (-59.935123, -51.666945, -0.302034) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +409.645525 Potential: -577.887268 External: +0.000000 XC: -390.801010 Entropy (-ST): -1.918451 Local: +24.153671 -------------------------- Free energy: -536.807534 Extrapolated: -535.848308 Dipole-layer corrected work functions: 5.685477, 6.601821 eV Fermi level: -6.14365 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.19892 0.42317 0 342 -6.13044 0.31134 0 343 -6.12621 0.30435 0 344 -6.07361 0.22115 1 341 -6.19535 0.41764 1 342 -6.18364 0.39911 1 343 -6.15035 0.34449 1 344 -6.10939 0.27679 No gap Forces in eV/Ang: 0 O 0.00003 0.02812 -0.38435 1 O 0.00035 -0.01814 0.50193 2 O -0.45191 -0.00025 -0.66962 3 O 0.45197 -0.00024 -0.66958 4 O 0.00586 0.02335 0.08467 5 O -0.00255 -0.01350 0.41221 6 O 0.00426 0.00251 -0.06542 7 O -0.00486 0.00252 -0.06732 8 O -0.02004 -0.04977 -0.07542 9 O 0.02168 -0.07575 0.14380 10 O -0.23725 0.00760 -0.03743 11 O 0.24280 0.00328 -0.03313 12 O 0.01494 0.18859 0.19893 13 O -0.18332 0.02572 0.01810 14 O -0.00000 -0.03197 -0.38320 15 O 0.00040 0.02176 0.50046 16 O -0.44598 -0.00458 -0.65244 17 O 0.44612 -0.00473 -0.65250 18 O 0.00196 -0.01173 0.08433 19 O -0.00248 -0.03934 0.34047 20 O -0.01239 0.01851 -0.03972 21 O 0.01223 0.02026 -0.04005 22 O -0.01481 -0.06213 -0.01729 23 O 0.00833 0.09602 0.11868 24 O 0.37597 0.10690 -0.09890 25 O -0.38058 0.09957 -0.08605 26 O 0.01067 -0.09805 0.24994 27 O -0.65409 0.67229 0.21718 28 O 0.64880 0.65566 0.21155 29 O -0.00004 -0.00343 -0.31517 30 O -0.00051 -0.00253 0.50564 31 O -0.44681 0.00462 -0.65352 32 O 0.44697 0.00474 -0.65352 33 O -0.00106 -0.00622 -0.00225 34 O 0.00105 0.02169 0.14802 35 O -0.00612 -0.02422 -0.04902 36 O 0.00589 -0.02602 -0.04929 37 O -0.00997 -0.02247 0.02584 38 O -0.02539 -0.00354 0.80191 39 O 0.42393 -0.08346 -0.10037 40 O -0.42616 -0.07926 -0.08819 41 O 0.01046 0.03298 0.22098 42 O -0.58789 -0.80505 0.24261 43 O 0.58718 -0.79733 0.24310 44 O 0.00006 0.00391 1.43574 45 O 0.00016 -0.00539 1.42894 46 O 0.00037 0.00095 1.41140 47 Ru -0.00006 0.01053 1.69828 48 Ru -0.00040 0.00611 -2.38758 49 Ru -0.00083 0.06541 0.32983 50 Ru 0.00148 -0.02320 -0.39350 51 Ru 0.00186 -0.24803 0.08646 52 Ru 0.00693 -0.01237 -0.03617 53 Ru -0.00606 1.05694 -0.73918 54 Ru -0.00380 -0.03381 0.02416 55 Ru -0.00004 -0.01037 1.69623 56 Ru -0.00054 0.01553 -2.35775 57 Ru -0.00090 -0.08576 0.36162 58 Ru 0.00047 0.07505 -0.47819 59 Ru 0.00283 0.31682 0.00585 60 Ru 0.00063 -0.15872 -0.15348 61 Ru -0.00196 -1.02566 -0.69352 62 Ru -0.01146 0.77783 -0.28866 63 Ru -0.00013 0.00092 1.64480 64 Ru -0.00045 -0.02082 -2.36509 65 Ru 0.00187 0.01608 0.28552 66 Ru 0.00046 -0.03219 -0.44878 67 Ru 0.00109 0.15631 -0.14154 68 Ru -0.00003 -0.68465 -0.25830 69 O 0.00706 -0.02910 1.85057 70 O 0.01006 0.10572 0.52368 71 O 0.00558 -0.10044 0.52029 72 O 0.17356 0.03296 0.01291 73 Ru 0.01912 0.13443 -3.13450 74 Ti -0.00099 -0.06000 0.52614 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ru ORu O O O O Ru ORu O O OOu O O Ti RuO O Ru O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O 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 3.196810 0.001597 20.163147 ( 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 0.002033 -0.038317 23.388948 ( 0.0000, 0.0000, 0.0000) 9 O 3.195266 -0.016846 22.748659 ( 0.0000, 0.0000, 0.0000) 10 O 1.244692 1.547256 21.423843 ( 0.0000, 0.0000, 0.0000) 11 O 5.148441 1.547283 21.424421 ( 0.0000, 0.0000, 0.0000) 12 O -0.002057 0.033240 25.779063 ( 0.0000, 0.0000, 0.0000) 13 O 4.434071 1.565179 24.594487 ( 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 3.196850 3.103743 20.168203 ( 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 0.001596 3.130067 23.357890 ( 0.0000, 0.0000, 0.0000) 23 O 3.195189 3.120617 22.732376 ( 0.0000, 0.0000, 0.0000) 24 O 1.239531 4.664208 21.409083 ( 0.0000, 0.0000, 0.0000) 25 O 5.155692 4.664482 21.408567 ( 0.0000, 0.0000, 0.0000) 26 O -0.001847 3.077336 25.942649 ( 0.0000, 0.0000, 0.0000) 27 O 4.422200 4.647272 24.725915 ( 0.0000, 0.0000, 0.0000) 28 O 1.973701 4.649634 24.726383 ( 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 3.198647 6.217945 20.177130 ( 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 0.001185 6.241641 23.388047 ( 0.0000, 0.0000, 0.0000) 38 O 3.199571 6.217838 22.562959 ( 0.0000, 0.0000, 0.0000) 39 O 1.240703 7.775991 21.409321 ( 0.0000, 0.0000, 0.0000) 40 O 5.154530 7.776084 21.408858 ( 0.0000, 0.0000, 0.0000) 41 O -0.002706 6.186914 25.767956 ( 0.0000, 0.0000, 0.0000) 42 O 4.416903 7.767105 24.739298 ( 0.0000, 0.0000, 0.0000) 43 O 1.977847 7.766673 24.739832 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000514 -0.002240 21.425404 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195814 1.549104 21.473109 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197672 -0.013522 24.864541 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000977 1.604422 24.692432 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000628 3.110517 21.405889 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197357 4.650194 21.450956 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198091 3.112102 24.875722 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000754 4.582061 24.742884 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197431 7.786027 21.452521 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000179 7.780334 24.717264 ( 0.0000, 0.0000, 0.0000) 69 O 3.190196 6.189930 26.875405 ( 0.0000, 0.0000, 0.0000) 70 O 3.190293 2.952010 26.567881 ( 0.0000, 0.0000, 0.0000) 71 O 3.197220 0.161746 26.558798 ( 0.0000, 0.0000, 0.0000) 72 O 1.962106 1.563132 24.594711 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196476 6.208041 25.172132 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000052 6.219358 21.447410 ( 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 14:18:00 -1.53 +inf -555.172694 4 1 iter: 2 14:19:01 +1.25 -1.47 -1794.339744 38 1 iter: 3 14:20:01 -0.42 -0.63 -657.720321 35 1 iter: 4 14:21:02 -0.41 -1.15 -539.976244 34 1 iter: 5 14:22:03 +0.09 -1.53 -527.680944 35 1 iter: 6 14:23:04 +0.24 -1.77 -527.887471 4 1 iter: 7 14:24:06 +0.34 -2.08 -533.123811 4 1 iter: 8 14:25:04 +0.10 -1.94 -534.968230 4 1 iter: 9 14:25:59 -0.26 -2.06 -535.579731 31 1 iter: 10 14:27:00 -0.56 -2.17 -535.696571 3 1 iter: 11 14:28:01 -0.90 -2.27 -535.787215 3 1 iter: 12 14:29:03 -1.59 -2.39 -541.847002 4 1 iter: 13 14:30:04 -1.36 -1.78 -536.071654 4 1 iter: 14 14:31:05 -1.68 -2.39 -536.071868 3 1 iter: 15 14:32:06 -1.88 -2.60 -536.062649 3 1 iter: 16 14:33:08 -2.00 -2.70 -536.043992 3 1 iter: 17 14:34:08 -2.34 -2.76 -536.074280 3 1 iter: 18 14:35:09 -2.63 -2.81 -536.073952 3 1 iter: 19 14:36:11 -2.83 -2.81 -536.037120 3 1 iter: 20 14:37:12 -3.11 -2.94 -536.062078 3 1 iter: 21 14:38:12 -3.36 -2.87 -536.058031 3 1 iter: 22 14:39:13 -3.54 -2.98 -536.036980 3 1 iter: 23 14:40:14 -3.67 -3.16 -536.026645 3 1 iter: 24 14:41:15 -3.92 -3.23 -536.045422 3 1 iter: 25 14:42:16 -4.07 -3.13 -536.032681 3 1 iter: 26 14:43:17 -4.28 -3.55 -536.032631 3 1 iter: 27 14:44:18 -4.47 -3.53 -536.031268 3 1 iter: 28 14:45:19 -4.72 -3.67 -536.032578 2 1 iter: 29 14:46:20 -4.89 -3.63 -536.028876 2 1 iter: 30 14:47:21 -5.15 -3.82 -536.030534 2 1 iter: 31 14:48:22 -5.33 -3.89 -536.030959 2 1 iter: 32 14:49:24 -5.40 -3.96 -536.027213 2 1 iter: 33 14:50:25 -5.52 -3.69 -536.029709 2 1 iter: 34 14:51:26 -5.77 -4.07 -536.029931 2 1 iter: 35 14:52:27 -5.87 -4.20 -536.030114 2 1 iter: 36 14:53:28 -6.10 -4.40 -536.029849 2 1 iter: 37 14:54:31 -6.27 -4.37 -536.030822 2 1 iter: 38 14:55:30 -6.60 -4.36 -536.030547 2 1 iter: 39 14:56:26 -6.76 -4.46 -536.030797 2 1 iter: 40 14:57:25 -6.93 -4.53 -536.030635 2 1 iter: 41 14:58:26 -7.01 -4.57 -536.030683 2 1 iter: 42 14:59:27 -7.28 -4.63 -536.030309 2 1 iter: 43 15:00:28 -7.56 -4.92 -536.030537 2 1 Converged after 43 iterations. Dipole moment: (-59.926776, -52.423854, -0.359195) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +400.844776 Potential: -570.786704 External: +0.000000 XC: -389.380825 Entropy (-ST): -1.923932 Local: +24.254183 -------------------------- Free energy: -536.992503 Extrapolated: -536.030537 Dipole-layer corrected work functions: 5.685717, 6.775484 eV Fermi level: -6.23060 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.28852 0.42726 0 342 -6.21822 0.31272 0 343 -6.21589 0.30887 0 344 -6.16412 0.22645 1 341 -6.28248 0.41790 1 342 -6.26717 0.39362 1 343 -6.23852 0.34652 1 344 -6.20010 0.28290 No gap Forces in eV/Ang: 0 O 0.00001 0.03027 -0.37852 1 O 0.00030 -0.01986 0.50728 2 O -0.45746 -0.00014 -0.67672 3 O 0.45749 -0.00014 -0.67666 4 O 0.00453 0.03689 0.06333 5 O -0.00241 -0.02824 0.40609 6 O 0.00294 0.00262 -0.06419 7 O -0.00350 0.00260 -0.06596 8 O -0.01701 -0.09565 -0.04848 9 O 0.01988 -0.05411 0.13156 10 O -0.19624 0.01396 -0.02437 11 O 0.20537 0.01100 -0.02335 12 O 0.01228 0.07031 0.03244 13 O -0.10236 0.00152 -0.01429 14 O -0.00001 -0.03337 -0.37776 15 O 0.00040 0.02379 0.50518 16 O -0.45194 -0.00440 -0.65995 17 O 0.45205 -0.00454 -0.66003 18 O 0.00159 -0.03004 0.07056 19 O -0.00242 -0.02044 0.33038 20 O -0.01224 0.01732 -0.04015 21 O 0.01209 0.01905 -0.04047 22 O -0.01331 -0.00478 0.01452 23 O 0.00829 0.06807 0.10244 24 O 0.25268 0.11878 -0.06531 25 O -0.25638 0.11252 -0.05575 26 O 0.01085 -0.01063 0.05873 27 O -0.40973 0.44000 0.19324 28 O 0.39538 0.42152 0.18467 29 O -0.00001 -0.00362 -0.31131 30 O -0.00051 -0.00286 0.50580 31 O -0.45262 0.00435 -0.66097 32 O 0.45276 0.00450 -0.66098 33 O -0.00096 -0.00498 0.00663 34 O 0.00075 0.02118 0.18331 35 O -0.00620 -0.02303 -0.04954 36 O 0.00602 -0.02475 -0.04972 37 O -0.00896 -0.04365 0.03317 38 O -0.01094 -0.00648 0.71117 39 O 0.28375 -0.08763 -0.06277 40 O -0.28587 -0.08358 -0.05373 41 O 0.00987 0.03883 0.12124 42 O -0.36509 -0.57864 0.17493 43 O 0.36245 -0.57127 0.17461 44 O 0.00008 0.00389 1.42543 45 O 0.00014 -0.00509 1.41865 46 O 0.00031 0.00072 1.40381 47 Ru -0.00005 0.01005 1.70109 48 Ru -0.00039 0.00611 -2.39362 49 Ru -0.00076 0.06660 0.32407 50 Ru 0.00139 -0.02654 -0.38361 51 Ru 0.00108 -0.19842 0.06802 52 Ru 0.00684 -0.00506 -0.04563 53 Ru -0.00438 0.59507 -0.09307 54 Ru -0.00485 -0.01534 0.10691 55 Ru -0.00003 -0.00971 1.69921 56 Ru -0.00050 0.01357 -2.36318 57 Ru -0.00094 -0.08677 0.35659 58 Ru 0.00045 0.08872 -0.46722 59 Ru 0.00201 0.22849 0.00419 60 Ru 0.00020 -0.01863 -0.09255 61 Ru -0.00558 -0.51791 -0.04321 62 Ru -0.00760 0.42180 -0.13828 63 Ru -0.00012 0.00082 1.64911 64 Ru -0.00036 -0.01883 -2.37061 65 Ru 0.00190 0.01614 0.29444 66 Ru 0.00041 -0.04339 -0.43599 67 Ru 0.00125 0.01638 -0.08677 68 Ru -0.00022 -0.34843 -0.07266 69 O 0.01482 -0.00611 -0.93750 70 O 0.00431 0.13560 -0.04816 71 O 0.00421 -0.14000 -0.06051 72 O 0.09177 0.01162 -0.01924 73 Ru 0.00908 0.07703 -0.21307 74 Ti -0.00093 -0.04726 0.38890 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ru ORu O O O O Ru ORu O O OOu O O Ti RuO O Ru O O Ru O O ORu Ru O O Ru ORu ORu OO O O O Ru Ru O O OOu O 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 3.196911 0.002339 20.164566 ( 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 0.001661 -0.040205 23.387827 ( 0.0000, 0.0000, 0.0000) 9 O 3.195695 -0.018070 22.751501 ( 0.0000, 0.0000, 0.0000) 10 O 1.240377 1.547532 21.423282 ( 0.0000, 0.0000, 0.0000) 11 O 5.152938 1.547492 21.423891 ( 0.0000, 0.0000, 0.0000) 12 O -0.001787 0.035124 25.780296 ( 0.0000, 0.0000, 0.0000) 13 O 4.431627 1.565290 24.594288 ( 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 3.196885 3.103163 20.169751 ( 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 0.001308 3.129779 23.358095 ( 0.0000, 0.0000, 0.0000) 23 O 3.195366 3.122159 22.734611 ( 0.0000, 0.0000, 0.0000) 24 O 1.245315 4.666699 21.407582 ( 0.0000, 0.0000, 0.0000) 25 O 5.149825 4.666837 21.407280 ( 0.0000, 0.0000, 0.0000) 26 O -0.001616 3.076824 25.944524 ( 0.0000, 0.0000, 0.0000) 27 O 4.412674 4.657403 24.730110 ( 0.0000, 0.0000, 0.0000) 28 O 1.982950 4.659377 24.730405 ( 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 3.198626 6.217835 20.177242 ( 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 0.000991 6.240780 23.388730 ( 0.0000, 0.0000, 0.0000) 38 O 3.199291 6.217709 22.578406 ( 0.0000, 0.0000, 0.0000) 39 O 1.247205 7.774138 21.407861 ( 0.0000, 0.0000, 0.0000) 40 O 5.147983 7.774318 21.407601 ( 0.0000, 0.0000, 0.0000) 41 O -0.002494 6.187722 25.770864 ( 0.0000, 0.0000, 0.0000) 42 O 4.408399 7.754040 24.743246 ( 0.0000, 0.0000, 0.0000) 43 O 1.986301 7.753766 24.743775 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000488 -0.006629 21.426914 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195960 1.548973 21.472168 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197573 0.000661 24.860452 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000877 1.604035 24.694440 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000583 3.115673 21.405984 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197363 4.649341 21.448786 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197984 3.099414 24.872682 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000580 4.592207 24.739448 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197457 7.786832 21.450494 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000183 7.771815 24.715111 ( 0.0000, 0.0000, 0.0000) 69 O 3.190487 6.189725 26.864521 ( 0.0000, 0.0000, 0.0000) 70 O 3.190403 2.954801 26.568719 ( 0.0000, 0.0000, 0.0000) 71 O 3.197314 0.158893 26.559402 ( 0.0000, 0.0000, 0.0000) 72 O 1.964328 1.563449 24.594406 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196702 6.209869 25.158071 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000032 6.218310 21.456142 ( 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 15:02:56 -2.01 +inf -536.340403 3 1 iter: 2 15:03:58 -2.35 -2.45 -544.452897 4 1 iter: 3 15:04:59 -2.53 -1.67 -536.437670 3 1 iter: 4 15:06:01 -3.28 -2.25 -536.224972 3 1 iter: 5 15:07:02 -3.96 -2.71 -536.152547 3 1 iter: 6 15:08:03 -4.00 -2.91 -536.117390 3 1 iter: 7 15:09:04 -4.32 -2.94 -536.109694 3 1 iter: 8 15:10:05 -4.39 -2.92 -536.107037 3 1 iter: 9 15:11:06 -4.60 -3.25 -536.125665 3 1 iter: 10 15:12:07 -4.96 -3.15 -536.118478 2 1 iter: 11 15:13:08 -4.90 -3.29 -536.108058 2 1 iter: 12 15:14:09 -4.83 -3.05 -536.113740 3 1 iter: 13 15:15:10 -5.06 -3.45 -536.108672 3 1 iter: 14 15:16:11 -5.42 -3.58 -536.106697 3 1 iter: 15 15:17:13 -5.93 -3.55 -536.108947 2 1 iter: 16 15:18:14 -6.03 -3.68 -536.110945 2 1 iter: 17 15:19:14 -6.47 -4.00 -536.110392 2 1 iter: 18 15:20:17 -6.42 -4.09 -536.111349 2 1 iter: 19 15:21:18 -6.67 -4.03 -536.111315 2 1 iter: 20 15:22:19 -6.62 -4.13 -536.109270 2 1 iter: 21 15:23:21 -6.65 -4.06 -536.110149 2 1 iter: 22 15:24:22 -6.81 -4.20 -536.111478 2 1 iter: 23 15:25:19 -6.85 -4.19 -536.110302 2 1 iter: 24 15:26:16 -6.73 -4.47 -536.110159 2 1 iter: 25 15:27:17 -7.09 -4.46 -536.111038 2 1 iter: 26 15:28:18 -7.43 -4.59 -536.110653 2 1 Converged after 26 iterations. Dipole moment: (-59.912063, -52.961347, -0.367769) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +399.089982 Potential: -569.369006 External: +0.000000 XC: -389.136830 Entropy (-ST): -1.923902 Local: +24.267152 -------------------------- Free energy: -537.072604 Extrapolated: -536.110653 Dipole-layer corrected work functions: 5.686078, 6.801856 eV Fermi level: -6.24397 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.30432 0.43098 0 342 -6.23504 0.31847 0 343 -6.22823 0.30716 0 344 -6.17807 0.22732 1 341 -6.29562 0.41755 1 342 -6.27929 0.39159 1 343 -6.25494 0.35160 1 344 -6.21260 0.28148 No gap Forces in eV/Ang: 0 O 0.00002 0.03269 -0.37707 1 O 0.00024 -0.02070 0.50513 2 O -0.45726 -0.00014 -0.67805 3 O 0.45729 -0.00011 -0.67802 4 O 0.00325 0.03964 0.03239 5 O -0.00221 -0.04523 0.40404 6 O 0.00059 0.00267 -0.06181 7 O -0.00110 0.00258 -0.06343 8 O -0.01219 -0.12634 -0.01788 9 O 0.01701 -0.04118 0.09954 10 O -0.13376 0.01737 -0.01272 11 O 0.14364 0.01663 -0.01214 12 O 0.00878 -0.03449 -0.06587 13 O -0.02171 -0.01103 -0.03089 14 O -0.00001 -0.03485 -0.37729 15 O 0.00041 0.02469 0.50249 16 O -0.45178 -0.00430 -0.66185 17 O 0.45188 -0.00443 -0.66192 18 O 0.00091 -0.03908 0.04881 19 O -0.00228 0.00165 0.32287 20 O -0.01324 0.01542 -0.03863 21 O 0.01310 0.01709 -0.03891 22 O -0.01113 0.04492 0.04037 23 O 0.00863 0.05053 0.06292 24 O 0.13667 0.12753 -0.03946 25 O -0.14233 0.12250 -0.03334 26 O 0.00962 0.05893 -0.06569 27 O -0.14295 0.24562 0.12910 28 O 0.13590 0.24051 0.11462 29 O -0.00001 -0.00389 -0.31283 30 O -0.00052 -0.00305 0.50084 31 O -0.45243 0.00423 -0.66281 32 O 0.45254 0.00435 -0.66281 33 O -0.00108 -0.00277 0.01579 34 O 0.00044 0.02052 0.21669 35 O -0.00736 -0.02107 -0.04823 36 O 0.00723 -0.02269 -0.04828 37 O -0.00756 -0.05649 0.04970 38 O -0.00753 -0.00850 0.56513 39 O 0.15087 -0.08669 -0.03660 40 O -0.15498 -0.08345 -0.03114 41 O 0.01118 0.03750 0.09031 42 O -0.16984 -0.33629 0.14399 43 O 0.16968 -0.32743 0.14196 44 O 0.00003 0.00389 1.42431 45 O 0.00015 -0.00504 1.41751 46 O 0.00029 0.00060 1.40455 47 Ru -0.00005 0.00995 1.69662 48 Ru -0.00035 0.00604 -2.39153 49 Ru -0.00059 0.06939 0.32373 50 Ru 0.00123 -0.03128 -0.36968 51 Ru 0.00041 -0.12902 0.04618 52 Ru 0.00678 0.00041 -0.01892 53 Ru -0.00229 0.08655 0.02832 54 Ru -0.00559 0.00624 0.11178 55 Ru -0.00004 -0.00960 1.69504 56 Ru -0.00046 0.01157 -2.36112 57 Ru -0.00096 -0.08975 0.35709 58 Ru 0.00041 0.10689 -0.45290 59 Ru 0.00114 0.12231 0.01093 60 Ru -0.00011 0.10741 0.03163 61 Ru -0.00669 -0.00288 0.07065 62 Ru -0.00501 0.10755 -0.02729 63 Ru -0.00011 0.00090 1.64719 64 Ru -0.00027 -0.01661 -2.36909 65 Ru 0.00187 0.01665 0.30394 66 Ru 0.00035 -0.05765 -0.41982 67 Ru 0.00142 -0.10852 0.03060 68 Ru -0.00042 -0.05444 0.06104 69 O 0.01130 0.00157 -1.04873 70 O 0.00107 0.11897 -0.12140 71 O 0.00281 -0.13435 -0.15270 72 O 0.01225 -0.00126 -0.03623 73 Ru 0.00474 0.01104 0.07497 74 Ti -0.00084 -0.03100 0.21813 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ru ORu O O O O Ru ORu O O ORu O O Ti RuO O Ru O O Ru O O ORu Ru O O Ru O Ru ORu 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 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 3.197062 0.003817 20.166321 ( 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 0.001104 -0.044651 23.386625 ( 0.0000, 0.0000, 0.0000) 9 O 3.196415 -0.019973 22.755897 ( 0.0000, 0.0000, 0.0000) 10 O 1.234119 1.548153 21.422573 ( 0.0000, 0.0000, 0.0000) 11 O 5.159563 1.548050 21.423229 ( 0.0000, 0.0000, 0.0000) 12 O -0.001383 0.035563 25.779667 ( 0.0000, 0.0000, 0.0000) 13 O 4.429418 1.565121 24.593416 ( 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 3.196931 3.101804 20.172017 ( 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 0.000831 3.130702 23.359243 ( 0.0000, 0.0000, 0.0000) 23 O 3.195706 3.124520 22.737653 ( 0.0000, 0.0000, 0.0000) 24 O 1.252733 4.671622 21.405538 ( 0.0000, 0.0000, 0.0000) 25 O 5.142200 4.671539 21.405536 ( 0.0000, 0.0000, 0.0000) 26 O -0.001219 3.077922 25.944329 ( 0.0000, 0.0000, 0.0000) 27 O 4.402657 4.670629 24.736110 ( 0.0000, 0.0000, 0.0000) 28 O 1.992652 4.672259 24.735911 ( 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 3.198584 6.217693 20.177721 ( 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 0.000668 6.238786 23.390485 ( 0.0000, 0.0000, 0.0000) 38 O 3.198875 6.217409 22.603072 ( 0.0000, 0.0000, 0.0000) 39 O 1.255469 7.770693 21.405906 ( 0.0000, 0.0000, 0.0000) 40 O 5.139577 7.771012 21.405921 ( 0.0000, 0.0000, 0.0000) 41 O -0.002060 6.189201 25.775343 ( 0.0000, 0.0000, 0.0000) 42 O 4.398234 7.736686 24.749696 ( 0.0000, 0.0000, 0.0000) 43 O 1.996442 7.736750 24.750167 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000460 -0.012822 21.429100 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196232 1.548888 21.471161 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197449 0.012323 24.856779 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000668 1.603942 24.698403 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000523 3.122220 21.406352 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197364 4.651452 21.448317 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197749 3.090771 24.870759 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000330 4.601944 24.736305 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197511 7.784662 21.450094 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000196 7.764530 24.715045 ( 0.0000, 0.0000, 0.0000) 69 O 3.190936 6.189579 26.838760 ( 0.0000, 0.0000, 0.0000) 70 O 3.190513 2.959574 26.567742 ( 0.0000, 0.0000, 0.0000) 71 O 3.197449 0.153683 26.557440 ( 0.0000, 0.0000, 0.0000) 72 O 1.966151 1.563658 24.593325 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196994 6.211362 25.142299 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000003 6.216822 21.467501 ( 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 15:30:46 -1.90 +inf -537.382670 4 1 iter: 2 15:31:47 -1.56 -2.17 -593.364483 35 1 iter: 3 15:32:48 -1.75 -1.32 -539.273071 35 1 iter: 4 15:33:49 -2.41 -1.90 -536.518807 4 1 iter: 5 15:34:50 -3.27 -2.52 -536.282264 3 1 iter: 6 15:35:52 -3.50 -2.73 -536.192273 2 1 iter: 7 15:36:53 -3.71 -2.78 -536.195350 3 1 iter: 8 15:37:54 -4.25 -2.76 -536.184604 3 1 iter: 9 15:38:55 -3.86 -3.02 -536.416472 3 1 iter: 10 15:39:56 -4.12 -2.43 -536.175263 2 1 iter: 11 15:40:57 -4.69 -3.25 -536.191916 2 1 iter: 12 15:41:58 -4.61 -2.99 -536.211536 2 1 iter: 13 15:43:00 -4.61 -2.84 -536.178815 3 1 iter: 14 15:44:01 -4.85 -3.23 -536.185074 3 1 iter: 15 15:45:02 -5.10 -3.06 -536.172720 3 1 iter: 16 15:46:03 -5.19 -3.43 -536.168115 2 1 iter: 17 15:47:04 -5.36 -3.68 -536.163340 2 1 iter: 18 15:48:06 -6.14 -3.62 -536.167408 2 1 iter: 19 15:49:07 -6.50 -3.89 -536.166448 2 1 iter: 20 15:50:07 -6.47 -4.05 -536.166195 2 1 iter: 21 15:51:08 -6.48 -3.94 -536.165723 2 1 iter: 22 15:52:09 -6.64 -4.00 -536.167105 2 1 iter: 23 15:53:11 -6.89 -4.13 -536.166060 1 1 iter: 24 15:54:12 -6.95 -4.34 -536.166023 2 1 iter: 25 15:55:13 -6.81 -4.23 -536.166875 2 1 iter: 26 15:56:15 -6.94 -4.44 -536.166126 2 1 iter: 27 15:57:15 -7.46 -4.49 -536.166462 2 1 Converged after 27 iterations. Dipole moment: (-59.891348, -52.879522, -0.366438) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +399.365360 Potential: -569.603714 External: +0.000000 XC: -389.231830 Entropy (-ST): -1.919393 Local: +24.263418 -------------------------- Free energy: -537.126159 Extrapolated: -536.166462 Dipole-layer corrected work functions: 5.686832, 6.798572 eV Fermi level: -6.24270 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.30700 0.43696 0 342 -6.23763 0.32488 0 343 -6.22500 0.30390 0 344 -6.17803 0.22915 1 341 -6.29512 0.41875 1 342 -6.27666 0.38938 1 343 -6.25574 0.35503 1 344 -6.20967 0.27877 No gap Forces in eV/Ang: 0 O 0.00002 0.03639 -0.37806 1 O 0.00014 -0.02044 0.50274 2 O -0.45707 -0.00010 -0.67903 3 O 0.45710 -0.00006 -0.67900 4 O 0.00204 0.02889 0.02251 5 O -0.00195 -0.06881 0.40652 6 O -0.00307 0.00290 -0.06041 7 O 0.00263 0.00272 -0.06183 8 O -0.00622 -0.14192 0.02695 9 O 0.01094 -0.03741 0.04250 10 O -0.03854 0.01002 0.00724 11 O 0.03966 0.01262 0.00787 12 O 0.00541 -0.10842 -0.10487 13 O 0.05188 -0.00253 -0.03584 14 O -0.00003 -0.03720 -0.37948 15 O 0.00040 0.02464 0.49934 16 O -0.45146 -0.00412 -0.66351 17 O 0.45153 -0.00425 -0.66358 18 O 0.00037 -0.03252 0.04613 19 O -0.00204 0.03251 0.31805 20 O -0.01352 0.01277 -0.03740 21 O 0.01340 0.01435 -0.03763 22 O -0.00723 0.09437 0.06574 23 O 0.00932 0.03920 0.01160 24 O 0.02253 0.11892 -0.03155 25 O -0.02642 0.11506 -0.02839 26 O 0.00637 0.09925 -0.14196 27 O 0.15826 0.01581 0.05378 28 O -0.16686 0.01152 0.04146 29 O -0.00001 -0.00443 -0.31819 30 O -0.00049 -0.00353 0.49621 31 O -0.45203 0.00400 -0.66446 32 O 0.45211 0.00410 -0.66446 33 O -0.00149 0.00090 0.02935 34 O -0.00011 0.02001 0.25040 35 O -0.00760 -0.01858 -0.04761 36 O 0.00753 -0.02000 -0.04749 37 O -0.00516 -0.05282 0.05522 38 O -0.00822 -0.01010 0.31246 39 O 0.01740 -0.09126 -0.03199 40 O -0.01906 -0.08858 -0.03010 41 O 0.01214 0.02267 0.07347 42 O 0.15539 0.03091 0.08932 43 O -0.15416 0.03588 0.08468 44 O -0.00000 0.00364 1.41696 45 O 0.00014 -0.00453 1.40995 46 O 0.00023 0.00029 1.40040 47 Ru -0.00004 0.01032 1.69202 48 Ru -0.00028 0.00613 -2.39005 49 Ru -0.00040 0.07251 0.33257 50 Ru 0.00105 -0.03717 -0.35199 51 Ru 0.00004 -0.04383 0.01212 52 Ru 0.00638 0.00578 0.01464 53 Ru -0.00077 -0.34470 0.03575 54 Ru -0.00636 0.02064 0.05123 55 Ru -0.00003 -0.00988 1.69094 56 Ru -0.00039 0.00798 -2.36236 57 Ru -0.00100 -0.09344 0.36798 58 Ru 0.00035 0.13048 -0.43328 59 Ru -0.00001 0.01088 0.02050 60 Ru -0.00088 0.16922 0.15228 61 Ru -0.00594 0.39642 0.06449 62 Ru -0.00218 -0.13574 0.07741 63 Ru -0.00009 0.00093 1.64649 64 Ru -0.00014 -0.01284 -2.37115 65 Ru 0.00180 0.01737 0.31444 66 Ru 0.00028 -0.07626 -0.39832 67 Ru 0.00062 -0.17140 0.14507 68 Ru -0.00018 0.15934 0.16208 69 O 0.01331 -0.00019 -0.67103 70 O -0.00307 0.10177 -0.09232 71 O 0.00183 -0.11766 -0.12809 72 O -0.05764 0.00183 -0.04202 73 Ru -0.00086 -0.06804 -0.04412 74 Ti -0.00052 -0.00555 -0.00096 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ru ORu O O O Ru ORu O O ORu O O Ti RuO O Ru O O Ru O O ORu Ru O O RuO O 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 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 3.197146 0.004730 20.167321 ( 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 0.000820 -0.048315 23.386660 ( 0.0000, 0.0000, 0.0000) 9 O 3.196823 -0.021231 22.757995 ( 0.0000, 0.0000, 0.0000) 10 O 1.231459 1.548492 21.422459 ( 0.0000, 0.0000, 0.0000) 11 O 5.162341 1.548411 21.423143 ( 0.0000, 0.0000, 0.0000) 12 O -0.001160 0.034141 25.778028 ( 0.0000, 0.0000, 0.0000) 13 O 4.429431 1.565083 24.592603 ( 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 3.196953 3.100881 20.173551 ( 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 0.000561 3.132462 23.360642 ( 0.0000, 0.0000, 0.0000) 23 O 3.195968 3.125957 22.738842 ( 0.0000, 0.0000, 0.0000) 24 O 1.255650 4.675098 21.404299 ( 0.0000, 0.0000, 0.0000) 25 O 5.139159 4.674881 21.404451 ( 0.0000, 0.0000, 0.0000) 26 O -0.000991 3.079738 25.942242 ( 0.0000, 0.0000, 0.0000) 27 O 4.401714 4.675373 24.738961 ( 0.0000, 0.0000, 0.0000) 28 O 1.993340 4.676792 24.738421 ( 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 3.198546 6.217662 20.178347 ( 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 0.000480 6.237334 23.391913 ( 0.0000, 0.0000, 0.0000) 38 O 3.198590 6.217152 22.616086 ( 0.0000, 0.0000, 0.0000) 39 O 1.258595 7.768094 21.404680 ( 0.0000, 0.0000, 0.0000) 40 O 5.136387 7.768502 21.404819 ( 0.0000, 0.0000, 0.0000) 41 O -0.001724 6.190022 25.778085 ( 0.0000, 0.0000, 0.0000) 42 O 4.397415 7.731484 24.753250 ( 0.0000, 0.0000, 0.0000) 43 O 1.997271 7.731728 24.753628 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000449 -0.015585 21.430009 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196422 1.548946 21.471071 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197394 0.011253 24.855517 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000499 1.604209 24.700353 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000503 3.124629 21.406804 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197350 4.654602 21.450507 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197583 3.093559 24.870522 ( 0.0000, 0.0000, 0.0000) 62 Ru 0.000211 4.603433 24.736368 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197537 7.781453 21.452198 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000203 7.764227 24.717396 ( 0.0000, 0.0000, 0.0000) 69 O 3.191304 6.189494 26.822093 ( 0.0000, 0.0000, 0.0000) 70 O 3.190503 2.962758 26.566488 ( 0.0000, 0.0000, 0.0000) 71 O 3.197525 0.150130 26.555329 ( 0.0000, 0.0000, 0.0000) 72 O 1.965925 1.563803 24.592343 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197081 6.210799 25.133888 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000022 6.216248 21.471275 ( 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 15:59:35 -2.57 +inf -537.132497 3 1 iter: 2 16:00:36 -1.61 -2.21 -605.151349 37 1 iter: 3 16:01:38 -1.77 -1.28 -537.394829 36 1 iter: 4 16:02:40 -2.49 -2.10 -536.393087 4 1 iter: 5 16:03:42 -3.44 -2.59 -536.228664 3 1 iter: 6 16:04:43 -3.82 -2.95 -536.204194 3 1 iter: 7 16:05:44 -3.85 -3.03 -536.195382 3 1 iter: 8 16:06:46 -4.35 -2.96 -536.197937 3 1 iter: 9 16:07:46 -4.57 -3.46 -536.195224 3 1 iter: 10 16:08:47 -5.14 -3.39 -536.186894 2 1 iter: 11 16:09:49 -5.13 -3.20 -536.195899 2 1 iter: 12 16:10:50 -5.12 -3.47 -536.199525 3 1 iter: 13 16:11:52 -5.37 -3.29 -536.195809 2 1 iter: 14 16:12:53 -5.46 -3.50 -536.188569 3 1 iter: 15 16:13:54 -5.60 -3.99 -536.193444 2 1 iter: 16 16:14:55 -5.82 -3.59 -536.190036 2 1 iter: 17 16:15:56 -6.39 -4.13 -536.190557 2 1 iter: 18 16:16:57 -6.91 -4.04 -536.190192 2 1 iter: 19 16:17:58 -6.86 -4.12 -536.189225 2 1 iter: 20 16:19:00 -6.92 -4.42 -536.189035 2 1 iter: 21 16:20:01 -7.59 -4.53 -536.189641 2 1 Converged after 21 iterations. Dipole moment: (-59.884076, -52.171539, -0.362363) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +400.078306 Potential: -570.171775 External: +0.000000 XC: -389.389113 Entropy (-ST): -1.914680 Local: +24.250279 -------------------------- Free energy: -537.146981 Extrapolated: -536.189641 Dipole-layer corrected work functions: 5.686015, 6.785391 eV Fermi level: -6.23570 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.30261 0.44087 0 342 -6.23063 0.32488 0 343 -6.21668 0.30172 0 344 -6.17214 0.23082 1 341 -6.28932 0.42061 1 342 -6.26911 0.38850 1 343 -6.24816 0.35406 1 344 -6.20233 0.27822 No gap Forces in eV/Ang: 0 O 0.00001 0.03818 -0.37762 1 O 0.00010 -0.01984 0.50307 2 O -0.45871 0.00001 -0.67743 3 O 0.45874 0.00005 -0.67741 4 O 0.00150 0.02032 0.04510 5 O -0.00181 -0.08133 0.40860 6 O -0.00618 0.00327 -0.06201 7 O 0.00578 0.00303 -0.06329 8 O -0.00470 -0.14308 0.02924 9 O 0.00660 -0.04392 0.02162 10 O -0.00830 0.00526 0.02105 11 O 0.00805 0.00726 0.02093 12 O 0.00484 -0.08300 -0.06169 13 O 0.03710 0.00785 -0.02260 14 O -0.00004 -0.03845 -0.37928 15 O 0.00041 0.02435 0.49948 16 O -0.45295 -0.00389 -0.66209 17 O 0.45302 -0.00400 -0.66216 18 O 0.00055 -0.02145 0.06839 19 O -0.00193 0.04779 0.31978 20 O -0.01497 0.01160 -0.03746 21 O 0.01488 0.01307 -0.03771 22 O -0.00558 0.10324 0.05998 23 O 0.00850 0.04510 0.00101 24 O -0.01467 0.09038 -0.02876 25 O 0.01227 0.08826 -0.02678 26 O 0.00422 0.07299 -0.11324 27 O 0.20120 -0.03362 0.02715 28 O -0.20765 -0.03530 0.01195 29 O -0.00001 -0.00480 -0.32018 30 O -0.00047 -0.00398 0.49658 31 O -0.45348 0.00364 -0.66307 32 O 0.45354 0.00374 -0.66307 33 O -0.00196 0.00255 0.04797 34 O -0.00052 0.02010 0.24780 35 O -0.00880 -0.01782 -0.04830 36 O 0.00877 -0.01907 -0.04811 37 O -0.00415 -0.04433 0.05160 38 O -0.00735 -0.00797 0.28143 39 O -0.02665 -0.08963 -0.02681 40 O 0.02729 -0.08844 -0.02623 41 O 0.01102 0.01373 0.07622 42 O 0.20318 0.11926 0.04970 43 O -0.20338 0.12374 0.04320 44 O -0.00002 0.00306 1.41909 45 O 0.00013 -0.00354 1.41202 46 O 0.00018 -0.00014 1.40487 47 Ru -0.00004 0.01014 1.69490 48 Ru -0.00024 0.00634 -2.38245 49 Ru -0.00037 0.07112 0.34728 50 Ru 0.00099 -0.03861 -0.34467 51 Ru 0.00020 -0.01710 -0.00210 52 Ru 0.00445 0.00355 0.02393 53 Ru -0.00068 -0.32766 -0.00609 54 Ru -0.00551 0.01049 -0.00538 55 Ru -0.00003 -0.00954 1.69401 56 Ru -0.00035 0.00607 -2.35876 57 Ru -0.00106 -0.09244 0.38456 58 Ru 0.00030 0.13850 -0.42513 59 Ru -0.00043 -0.00950 0.02074 60 Ru -0.00097 0.11578 0.14557 61 Ru -0.00451 0.33541 0.00882 62 Ru -0.00188 -0.12856 0.09031 63 Ru -0.00008 0.00081 1.65137 64 Ru -0.00007 -0.01103 -2.36777 65 Ru 0.00180 0.01777 0.32504 66 Ru 0.00021 -0.08304 -0.38988 67 Ru 0.00008 -0.11866 0.13966 68 Ru -0.00012 0.13863 0.14404 69 O -0.01295 -0.01738 -0.30148 70 O -0.00605 0.10014 -0.04632 71 O 0.00155 -0.11152 -0.07339 72 O -0.04159 0.00893 -0.02989 73 Ru -0.00315 -0.05138 -0.27193 74 Ti -0.00051 0.00490 -0.04426 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O ORu O O Ti RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197343 0.006901 20.170803 ( 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 0.000152 -0.058899 23.387321 ( 0.0000, 0.0000, 0.0000) 9 O 3.197732 -0.024887 22.762485 ( 0.0000, 0.0000, 0.0000) 10 O 1.226201 1.549221 21.422901 ( 0.0000, 0.0000, 0.0000) 11 O 5.167823 1.549210 21.423624 ( 0.0000, 0.0000, 0.0000) 12 O -0.000603 0.030069 25.774217 ( 0.0000, 0.0000, 0.0000) 13 O 4.429828 1.565357 24.590703 ( 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 3.197014 3.098722 20.178606 ( 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 -0.000091 3.138362 23.364650 ( 0.0000, 0.0000, 0.0000) 23 O 3.196671 3.130007 22.741214 ( 0.0000, 0.0000, 0.0000) 24 O 1.260861 4.683655 21.401163 ( 0.0000, 0.0000, 0.0000) 25 O 5.133671 4.683144 21.401657 ( 0.0000, 0.0000, 0.0000) 26 O -0.000464 3.084456 25.936206 ( 0.0000, 0.0000, 0.0000) 27 O 4.404309 4.683880 24.745069 ( 0.0000, 0.0000, 0.0000) 28 O 1.990107 4.684860 24.743454 ( 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 3.198417 6.217676 20.180983 ( 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 0.000020 6.233558 23.395863 ( 0.0000, 0.0000, 0.0000) 38 O 3.197868 6.216496 22.648729 ( 0.0000, 0.0000, 0.0000) 39 O 1.263885 7.760863 21.401664 ( 0.0000, 0.0000, 0.0000) 40 O 5.131022 7.761455 21.402052 ( 0.0000, 0.0000, 0.0000) 41 O -0.000822 6.191860 25.785405 ( 0.0000, 0.0000, 0.0000) 42 O 4.400456 7.724358 24.760951 ( 0.0000, 0.0000, 0.0000) 43 O 1.994213 7.725062 24.760967 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000418 -0.021299 21.431626 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196874 1.549091 21.471490 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197262 0.003279 24.852240 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000049 1.604758 24.703313 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000478 3.129222 21.408161 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197300 4.662404 21.457724 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197170 3.104473 24.869441 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000075 4.604375 24.738488 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197582 7.773456 21.459151 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000217 7.765736 24.724787 ( 0.0000, 0.0000, 0.0000) 69 O 3.191303 6.188634 26.786229 ( 0.0000, 0.0000, 0.0000) 70 O 3.190303 2.971480 26.563486 ( 0.0000, 0.0000, 0.0000) 71 O 3.197711 0.140501 26.550175 ( 0.0000, 0.0000, 0.0000) 72 O 1.965008 1.564425 24.589922 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197156 6.209000 25.108091 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000073 6.215322 21.477690 ( 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 16:22:28 -1.80 +inf -538.415984 3 1 iter: 2 16:23:29 -1.20 -2.03 -652.250362 37 1 iter: 3 16:24:29 -1.44 -1.16 -538.884845 36 1 iter: 4 16:25:24 -2.15 -1.92 -536.714645 3 1 iter: 5 16:26:24 -3.07 -2.34 -536.317713 4 1 iter: 6 16:27:25 -3.46 -2.70 -536.280266 3 1 iter: 7 16:28:27 -3.57 -2.85 -536.234484 3 1 iter: 8 16:29:28 -4.10 -2.99 -536.245826 3 1 iter: 9 16:30:30 -4.52 -2.77 -536.230485 3 1 iter: 10 16:31:31 -4.48 -3.08 -536.239595 3 1 iter: 11 16:32:32 -4.72 -3.18 -536.237311 3 1 iter: 12 16:33:33 -4.66 -3.20 -536.235928 3 1 iter: 13 16:34:34 -4.68 -3.33 -536.235788 3 1 iter: 14 16:35:35 -4.75 -3.26 -536.230410 2 1 iter: 15 16:36:36 -4.81 -3.51 -536.222284 2 1 iter: 16 16:37:37 -5.32 -3.43 -536.233699 3 1 iter: 17 16:38:38 -5.60 -3.45 -536.229791 2 1 iter: 18 16:39:39 -5.84 -3.63 -536.228144 2 1 iter: 19 16:40:41 -6.30 -3.90 -536.228111 2 1 iter: 20 16:41:42 -6.65 -3.85 -536.228852 2 1 iter: 21 16:42:43 -6.54 -3.79 -536.226617 2 1 iter: 22 16:43:44 -6.78 -4.12 -536.227009 2 1 iter: 23 16:44:45 -6.84 -4.14 -536.227448 2 1 iter: 24 16:45:46 -6.74 -4.05 -536.226725 2 1 iter: 25 16:46:47 -6.68 -4.27 -536.225755 2 1 iter: 26 16:47:48 -6.88 -4.19 -536.227533 2 1 iter: 27 16:48:49 -7.08 -4.20 -536.227065 2 1 iter: 28 16:49:51 -7.11 -4.35 -536.226454 2 1 iter: 29 16:50:51 -7.15 -4.32 -536.227163 2 1 iter: 30 16:51:46 -7.36 -4.33 -536.227084 2 1 iter: 31 16:52:46 -7.32 -4.42 -536.226359 2 1 iter: 32 16:53:47 -7.57 -4.51 -536.226995 2 1 Converged after 32 iterations. Dipole moment: (-59.868595, -49.896887, -0.358018) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +401.170867 Potential: -571.081745 External: +0.000000 XC: -389.629342 Entropy (-ST): -1.904472 Local: +24.265461 -------------------------- Free energy: -537.179231 Extrapolated: -536.226995 Dipole-layer corrected work functions: 5.685772, 6.771966 eV Fermi level: -6.22887 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.30065 0.44808 0 342 -6.22449 0.32604 0 343 -6.20675 0.29662 0 344 -6.16847 0.23562 1 341 -6.28531 0.42498 1 342 -6.26093 0.38632 1 343 -6.23891 0.35005 1 344 -6.19638 0.27966 No gap Forces in eV/Ang: 0 O -0.00000 0.04179 -0.37929 1 O -0.00001 -0.01654 0.50528 2 O -0.45935 -0.00007 -0.67652 3 O 0.45936 -0.00003 -0.67650 4 O 0.00031 -0.02071 0.08190 5 O -0.00151 -0.09514 0.42244 6 O -0.01256 0.00401 -0.06007 7 O 0.01224 0.00366 -0.06111 8 O -0.00279 -0.07787 0.03317 9 O -0.00381 -0.03371 -0.05286 10 O 0.05919 -0.00506 0.04948 11 O -0.05424 -0.00519 0.04833 12 O 0.00167 0.01831 0.06852 13 O -0.00839 0.02810 0.01418 14 O -0.00007 -0.04106 -0.38133 15 O 0.00039 0.02136 0.50152 16 O -0.45345 -0.00353 -0.66216 17 O 0.45350 -0.00362 -0.66222 18 O 0.00193 0.03263 0.09042 19 O -0.00167 0.06623 0.33235 20 O -0.01473 0.00999 -0.03538 21 O 0.01465 0.01124 -0.03557 22 O -0.00021 0.05647 0.01053 23 O 0.00371 0.03029 -0.04214 24 O -0.10911 -0.03902 -0.00860 25 O 0.11245 -0.03712 -0.00724 26 O -0.00001 -0.00772 -0.00141 27 O 0.21042 -0.17857 -0.06075 28 O -0.20802 -0.18265 -0.07564 29 O -0.00003 -0.00571 -0.32276 30 O -0.00038 -0.00451 0.50140 31 O -0.45383 0.00336 -0.66317 32 O 0.45385 0.00342 -0.66316 33 O -0.00385 0.00439 0.00194 34 O -0.00110 0.01808 0.23783 35 O -0.00779 -0.01685 -0.04753 36 O 0.00781 -0.01775 -0.04719 37 O -0.00167 -0.00042 0.03282 38 O -0.00180 -0.00160 0.19221 39 O -0.12878 -0.02805 0.01082 40 O 0.13110 -0.03256 0.00864 41 O 0.00288 -0.00590 0.05861 42 O 0.21300 0.27992 -0.06425 43 O -0.21284 0.28308 -0.07014 44 O -0.00005 0.00276 1.41357 45 O 0.00010 -0.00271 1.40644 46 O 0.00012 -0.00072 1.40452 47 Ru -0.00004 0.01086 1.69388 48 Ru -0.00013 0.00620 -2.37154 49 Ru -0.00017 0.06868 0.39414 50 Ru 0.00083 -0.04058 -0.32653 51 Ru -0.00048 0.01985 -0.02592 52 Ru 0.00216 0.00214 0.02171 53 Ru -0.00091 -0.13512 -0.07365 54 Ru -0.00284 -0.01409 -0.11415 55 Ru -0.00002 -0.01036 1.69341 56 Ru -0.00028 0.00016 -2.35692 57 Ru -0.00115 -0.09097 0.43450 58 Ru 0.00027 0.15656 -0.40441 59 Ru -0.00179 -0.03012 0.01052 60 Ru -0.00045 -0.00565 0.10748 61 Ru -0.00277 0.06496 -0.08288 62 Ru -0.00159 -0.00689 0.09225 63 Ru -0.00003 0.00097 1.65370 64 Ru 0.00004 -0.00476 -2.36701 65 Ru 0.00155 0.01871 0.36241 66 Ru 0.00010 -0.09862 -0.37067 67 Ru 0.00008 0.00074 0.10185 68 Ru -0.00051 0.00236 0.09234 69 O 0.02896 -0.03846 0.22793 70 O -0.01040 0.09228 0.01629 71 O 0.00072 -0.09507 0.02142 72 O 0.00700 0.02154 0.00699 73 Ru -0.00651 0.02115 -0.65102 74 Ti -0.00031 0.01875 -0.09429 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O ORu O O Ti RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197437 0.007541 20.173684 ( 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 -0.000199 -0.065086 23.388278 ( 0.0000, 0.0000, 0.0000) 9 O 3.198089 -0.027066 22.763581 ( 0.0000, 0.0000, 0.0000) 10 O 1.224871 1.549483 21.423949 ( 0.0000, 0.0000, 0.0000) 11 O 5.169350 1.549510 21.424670 ( 0.0000, 0.0000, 0.0000) 12 O -0.000326 0.028258 25.773314 ( 0.0000, 0.0000, 0.0000) 13 O 4.430088 1.565914 24.589996 ( 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 3.197075 3.098285 20.182358 ( 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 -0.000391 3.142056 23.366712 ( 0.0000, 0.0000, 0.0000) 23 O 3.197058 3.132289 22.741498 ( 0.0000, 0.0000, 0.0000) 24 O 1.261200 4.686927 21.399630 ( 0.0000, 0.0000, 0.0000) 25 O 5.133264 4.686311 21.400304 ( 0.0000, 0.0000, 0.0000) 26 O -0.000218 3.086705 25.933064 ( 0.0000, 0.0000, 0.0000) 27 O 4.409538 4.684277 24.746752 ( 0.0000, 0.0000, 0.0000) 28 O 1.984615 4.684966 24.744403 ( 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 3.198291 6.217757 20.182067 ( 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 -0.000220 6.231800 23.398262 ( 0.0000, 0.0000, 0.0000) 38 O 3.197521 6.216155 22.666718 ( 0.0000, 0.0000, 0.0000) 39 O 1.263911 7.757118 21.400530 ( 0.0000, 0.0000, 0.0000) 40 O 5.130991 7.757717 21.400992 ( 0.0000, 0.0000, 0.0000) 41 O -0.000360 6.192622 25.789620 ( 0.0000, 0.0000, 0.0000) 42 O 4.405898 7.726289 24.763345 ( 0.0000, 0.0000, 0.0000) 43 O 1.988776 7.727255 24.763102 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000416 -0.023542 21.431919 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197129 1.549223 21.472031 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197189 -0.003662 24.850302 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000211 1.604840 24.702930 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000498 3.130673 21.408963 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197268 4.666321 21.463131 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196922 3.111743 24.868399 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000227 4.604098 24.741276 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197607 7.769365 21.464315 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000233 7.767072 24.730167 ( 0.0000, 0.0000, 0.0000) 69 O 3.192047 6.187680 26.769699 ( 0.0000, 0.0000, 0.0000) 70 O 3.190034 2.977092 26.561635 ( 0.0000, 0.0000, 0.0000) 71 O 3.197806 0.134392 26.547391 ( 0.0000, 0.0000, 0.0000) 72 O 1.964486 1.565034 24.588857 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197071 6.208361 25.088689 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000102 6.215218 21.478786 ( 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 16:56:13 -2.22 +inf -536.427525 3 1 iter: 2 16:57:15 -2.44 -2.58 -541.716645 4 1 iter: 3 16:58:16 -2.54 -1.68 -538.291615 3 1 iter: 4 16:59:17 -3.21 -1.97 -536.429592 3 1 iter: 5 17:00:18 -3.73 -2.56 -536.360433 3 1 iter: 6 17:01:19 -4.08 -2.69 -536.260020 3 1 iter: 7 17:02:21 -4.40 -3.27 -536.252945 2 1 iter: 8 17:03:22 -5.08 -3.04 -536.251817 2 1 iter: 9 17:04:23 -4.92 -3.39 -536.261466 2 1 iter: 10 17:05:24 -5.34 -3.16 -536.249490 3 1 iter: 11 17:06:25 -5.56 -3.51 -536.248510 3 1 iter: 12 17:07:26 -5.40 -3.51 -536.262123 3 1 iter: 13 17:08:27 -5.36 -3.23 -536.259682 2 1 iter: 14 17:09:28 -5.32 -3.26 -536.248018 2 1 iter: 15 17:10:30 -5.68 -4.00 -536.250141 2 1 iter: 16 17:11:31 -5.95 -3.78 -536.249729 2 1 iter: 17 17:12:32 -6.14 -3.91 -536.248428 2 1 iter: 18 17:13:33 -6.63 -4.12 -536.248516 2 1 iter: 19 17:14:34 -7.22 -4.30 -536.248823 2 1 iter: 20 17:15:35 -7.00 -4.16 -536.247660 2 1 iter: 21 17:16:36 -7.25 -4.31 -536.248253 2 1 iter: 22 17:17:37 -7.20 -4.51 -536.248249 2 1 iter: 23 17:18:39 -7.04 -4.62 -536.247691 2 1 iter: 24 17:19:40 -7.30 -4.53 -536.247723 2 1 iter: 25 17:20:37 -7.56 -4.42 -536.248414 2 1 Converged after 25 iterations. Dipole moment: (-59.855968, -48.451809, -0.361181) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +400.843715 Potential: -570.795669 External: +0.000000 XC: -389.619542 Entropy (-ST): -1.899632 Local: +24.272898 -------------------------- Free energy: -537.198230 Extrapolated: -536.248414 Dipole-layer corrected work functions: 5.685609, 6.781400 eV Fermi level: -6.23350 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.30764 0.45153 0 342 -6.23029 0.32797 0 343 -6.20947 0.29347 0 344 -6.17462 0.23793 1 341 -6.29179 0.42781 1 342 -6.26501 0.38542 1 343 -6.24166 0.34691 1 344 -6.20284 0.28262 No gap Forces in eV/Ang: 0 O -0.00001 0.04275 -0.37925 1 O -0.00004 -0.01425 0.50821 2 O -0.45915 0.00003 -0.67619 3 O 0.45916 0.00008 -0.67618 4 O 0.00018 -0.03346 0.10898 5 O -0.00139 -0.09940 0.43067 6 O -0.01768 0.00461 -0.05645 7 O 0.01742 0.00421 -0.05734 8 O -0.00187 -0.04247 0.02025 9 O -0.00668 -0.02145 -0.07139 10 O 0.06943 -0.00849 0.06445 11 O -0.06499 -0.00891 0.06238 12 O 0.00003 0.08615 0.12233 13 O -0.01820 0.02604 0.02729 14 O -0.00007 -0.04192 -0.38140 15 O 0.00037 0.01940 0.50486 16 O -0.45312 -0.00318 -0.66244 17 O 0.45314 -0.00326 -0.66250 18 O 0.00290 0.05035 0.09223 19 O -0.00169 0.07017 0.34063 20 O -0.01605 0.00892 -0.03347 21 O 0.01598 0.01000 -0.03369 22 O -0.00016 0.01030 -0.01756 23 O 0.00176 0.02254 -0.04757 24 O -0.09052 -0.07068 0.00312 25 O 0.09396 -0.06647 0.00265 26 O -0.00094 -0.05365 0.05579 27 O 0.10979 -0.19396 -0.09652 28 O -0.10971 -0.19789 -0.11369 29 O -0.00003 -0.00606 -0.32314 30 O -0.00032 -0.00476 0.50597 31 O -0.45343 0.00290 -0.66348 32 O 0.45345 0.00295 -0.66347 33 O -0.00393 0.00395 -0.00523 34 O -0.00138 0.01676 0.22222 35 O -0.00881 -0.01612 -0.04617 36 O 0.00884 -0.01680 -0.04582 37 O -0.00093 0.01723 0.02440 38 O 0.00015 0.00690 0.17293 39 O -0.10284 0.00850 0.02475 40 O 0.10401 0.00180 0.02220 41 O 0.00028 -0.01086 0.06613 42 O 0.11607 0.25398 -0.08902 43 O -0.11395 0.25377 -0.09407 44 O -0.00006 0.00302 1.41176 45 O 0.00008 -0.00245 1.40474 46 O 0.00008 -0.00133 1.40605 47 Ru -0.00002 0.01093 1.69279 48 Ru -0.00008 0.00624 -2.36343 49 Ru -0.00016 0.06249 0.42735 50 Ru 0.00075 -0.03926 -0.31855 51 Ru 0.00061 0.03184 -0.02010 52 Ru 0.00010 0.00011 0.02250 53 Ru -0.00045 0.07385 -0.07196 54 Ru -0.00058 -0.03303 -0.13492 55 Ru -0.00002 -0.01027 1.69241 56 Ru -0.00023 -0.00281 -2.35522 57 Ru -0.00118 -0.08444 0.46950 58 Ru 0.00029 0.16064 -0.39566 59 Ru -0.00030 -0.03112 0.00540 60 Ru 0.00016 -0.06734 0.04004 61 Ru 0.00040 -0.15449 -0.09457 62 Ru -0.00225 0.05817 0.05852 63 Ru -0.00002 0.00080 1.65369 64 Ru 0.00009 -0.00189 -2.36535 65 Ru 0.00134 0.01874 0.39031 66 Ru 0.00007 -0.10368 -0.36334 67 Ru -0.00025 0.06447 0.04013 68 Ru -0.00151 -0.05746 0.02408 69 O 0.01675 -0.02647 0.17790 70 O -0.00421 0.07547 0.03346 71 O 0.00038 -0.07435 0.03141 72 O 0.01694 0.01832 0.01980 73 Ru -0.00508 0.06706 -0.55628 74 Ti 0.00005 0.02163 -0.07469 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O ORu O O Ti RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197572 0.007715 20.179942 ( 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 -0.000712 -0.074172 23.389879 ( 0.0000, 0.0000, 0.0000) 9 O 3.198443 -0.030310 22.763613 ( 0.0000, 0.0000, 0.0000) 10 O 1.224401 1.549676 21.426765 ( 0.0000, 0.0000, 0.0000) 11 O 5.170171 1.549751 21.427435 ( 0.0000, 0.0000, 0.0000) 12 O 0.000039 0.027847 25.774571 ( 0.0000, 0.0000, 0.0000) 13 O 4.430235 1.567075 24.589574 ( 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 3.197225 3.098743 20.189216 ( 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 -0.000819 3.146912 23.369017 ( 0.0000, 0.0000, 0.0000) 23 O 3.197614 3.135752 22.740942 ( 0.0000, 0.0000, 0.0000) 24 O 1.260226 4.689998 21.397714 ( 0.0000, 0.0000, 0.0000) 25 O 5.134197 4.689335 21.398605 ( 0.0000, 0.0000, 0.0000) 26 O 0.000106 3.088540 25.930009 ( 0.0000, 0.0000, 0.0000) 27 O 4.417931 4.680900 24.746898 ( 0.0000, 0.0000, 0.0000) 28 O 1.975808 4.681112 24.743178 ( 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 3.198044 6.217934 20.183382 ( 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 -0.000565 6.229807 23.402012 ( 0.0000, 0.0000, 0.0000) 38 O 3.197065 6.215903 22.694709 ( 0.0000, 0.0000, 0.0000) 39 O 1.262365 7.752458 21.399580 ( 0.0000, 0.0000, 0.0000) 40 O 5.132526 7.752923 21.400094 ( 0.0000, 0.0000, 0.0000) 41 O 0.000269 6.193464 25.796761 ( 0.0000, 0.0000, 0.0000) 42 O 4.414685 7.733454 24.764861 ( 0.0000, 0.0000, 0.0000) 43 O 1.980069 7.734740 24.764176 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000388 -0.025923 21.432056 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197468 1.549403 21.473223 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197088 -0.010390 24.846944 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000562 1.604186 24.699925 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000512 3.132002 21.410136 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197235 4.670252 21.470814 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196615 3.117533 24.865755 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000487 4.604924 24.746004 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197634 7.765169 21.471718 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000298 7.767829 24.737621 ( 0.0000, 0.0000, 0.0000) 69 O 3.193305 6.186114 26.745996 ( 0.0000, 0.0000, 0.0000) 70 O 3.189668 2.986130 26.559317 ( 0.0000, 0.0000, 0.0000) 71 O 3.197942 0.124694 26.543552 ( 0.0000, 0.0000, 0.0000) 72 O 1.963946 1.566127 24.587795 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196876 6.209062 25.055387 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000135 6.215498 21.479043 ( 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 17:22:59 -1.85 +inf -536.546626 3 1 iter: 2 17:24:00 -2.34 -2.39 -540.894118 36 1 iter: 3 17:25:01 -2.46 -1.80 -539.124003 4 1 iter: 4 17:26:02 -2.91 -1.81 -536.438884 4 1 iter: 5 17:27:03 -3.48 -2.58 -536.406879 3 1 iter: 6 17:28:05 -4.30 -2.61 -536.301558 3 1 iter: 7 17:29:06 -4.56 -3.09 -536.285365 2 1 iter: 8 17:30:07 -4.93 -3.25 -536.287303 3 1 iter: 9 17:31:08 -4.85 -3.11 -536.273676 3 1 iter: 10 17:32:09 -5.27 -3.04 -536.276865 3 1 iter: 11 17:33:10 -4.66 -3.36 -536.326823 3 1 iter: 12 17:34:11 -5.13 -2.82 -536.290557 3 1 iter: 13 17:35:12 -5.05 -3.11 -536.289967 2 1 iter: 14 17:36:14 -4.99 -3.15 -536.284065 3 1 iter: 15 17:37:15 -5.07 -3.24 -536.271200 2 1 iter: 16 17:38:16 -5.86 -3.69 -536.271719 2 1 iter: 17 17:39:17 -6.16 -3.77 -536.275701 2 1 iter: 18 17:40:18 -6.37 -3.76 -536.273140 2 1 iter: 19 17:41:24 -6.54 -4.17 -536.273134 2 1 iter: 20 17:42:25 -6.85 -4.09 -536.273438 2 1 iter: 21 17:43:26 -7.05 -4.22 -536.273990 2 1 iter: 22 17:44:27 -6.72 -4.13 -536.271975 2 1 iter: 23 17:45:28 -6.66 -3.97 -536.272695 2 1 iter: 24 17:46:29 -6.51 -4.26 -536.273333 2 1 iter: 25 17:47:29 -7.09 -4.52 -536.273078 2 1 iter: 26 17:48:25 -7.58 -4.71 -536.273005 2 1 Converged after 26 iterations. Dipole moment: (-59.830352, -46.644677, -0.370561) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +399.714538 Potential: -569.868473 External: +0.000000 XC: -389.478470 Entropy (-ST): -1.895435 Local: +24.307118 -------------------------- Free energy: -537.220723 Extrapolated: -536.273005 Dipole-layer corrected work functions: 5.686436, 6.810687 eV Fermi level: -6.24856 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.32457 0.45425 0 342 -6.25027 0.33618 0 343 -6.22349 0.29176 0 344 -6.19009 0.23857 1 341 -6.30951 0.43188 1 342 -6.27935 0.38424 1 343 -6.25462 0.34343 1 344 -6.22167 0.28878 No gap Forces in eV/Ang: 0 O -0.00002 0.04328 -0.38197 1 O -0.00008 -0.01078 0.51235 2 O -0.45977 -0.00031 -0.67614 3 O 0.45976 -0.00025 -0.67614 4 O 0.00046 -0.06398 0.10791 5 O -0.00113 -0.09955 0.44167 6 O -0.02583 0.00493 -0.04888 7 O 0.02569 0.00451 -0.04953 8 O -0.00026 0.02602 -0.02283 9 O -0.00877 0.02452 -0.09613 10 O 0.06964 -0.01405 0.07683 11 O -0.06619 -0.01452 0.07319 12 O -0.00262 0.14447 0.14237 13 O -0.01801 0.00761 0.03185 14 O -0.00006 -0.04296 -0.38352 15 O 0.00031 0.01558 0.50988 16 O -0.45364 -0.00241 -0.66362 17 O 0.45363 -0.00247 -0.66367 18 O 0.00354 0.07669 0.04624 19 O -0.00164 0.06711 0.35029 20 O -0.01696 0.00757 -0.03288 21 O 0.01690 0.00834 -0.03311 22 O -0.00095 -0.04589 -0.04597 23 O -0.00180 -0.01723 -0.05533 24 O -0.02893 -0.09935 0.02618 25 O 0.03277 -0.09287 0.02176 26 O -0.00118 -0.09847 0.09159 27 O -0.00337 -0.18961 -0.13826 28 O 0.00361 -0.18990 -0.14853 29 O -0.00004 -0.00618 -0.32459 30 O -0.00019 -0.00400 0.51270 31 O -0.45390 0.00250 -0.66455 32 O 0.45390 0.00251 -0.66454 33 O -0.00297 0.00160 -0.04185 34 O -0.00157 0.01469 0.20223 35 O -0.00985 -0.01445 -0.04570 36 O 0.00986 -0.01478 -0.04539 37 O 0.00007 0.04090 0.01635 38 O 0.00644 0.00679 0.14837 39 O -0.02930 0.05430 0.02989 40 O 0.02982 0.04978 0.02731 41 O -0.00226 -0.00883 0.05388 42 O -0.07492 0.15327 -0.11184 43 O 0.06930 0.14466 -0.11299 44 O -0.00007 0.00381 1.40568 45 O 0.00006 -0.00364 1.39945 46 O 0.00003 -0.00115 1.40462 47 Ru -0.00001 0.01063 1.69282 48 Ru -0.00001 0.00525 -2.35927 49 Ru -0.00010 0.05058 0.47224 50 Ru 0.00055 -0.03598 -0.31487 51 Ru 0.00148 0.03807 -0.00259 52 Ru -0.00159 0.00623 0.01375 53 Ru 0.00038 0.29383 -0.03353 54 Ru 0.00203 -0.04096 -0.10640 55 Ru -0.00002 -0.01058 1.69243 56 Ru -0.00016 -0.00695 -2.35946 57 Ru -0.00104 -0.07082 0.51340 58 Ru 0.00030 0.16408 -0.38801 59 Ru 0.00173 -0.02793 0.00048 60 Ru 0.00113 -0.08183 -0.04506 61 Ru 0.00295 -0.32717 -0.04326 62 Ru -0.00287 0.07000 0.01324 63 Ru 0.00001 0.00142 1.65433 64 Ru 0.00013 0.00300 -2.37032 65 Ru 0.00087 0.01833 0.42767 66 Ru 0.00003 -0.10902 -0.35810 67 Ru -0.00076 0.08357 -0.03943 68 Ru -0.00192 -0.06268 -0.04456 69 O 0.01630 -0.02467 -0.06589 70 O 0.00401 0.06656 0.02426 71 O -0.00049 -0.01696 0.04705 72 O 0.01796 0.00034 0.02570 73 Ru -0.00119 0.07527 -0.25041 74 Ti 0.00046 0.01761 -0.03759 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O Ru Ru O O ORu O O Ti RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197666 0.006560 20.185834 ( 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 -0.001038 -0.079462 23.390454 ( 0.0000, 0.0000, 0.0000) 9 O 3.198504 -0.031812 22.761739 ( 0.0000, 0.0000, 0.0000) 10 O 1.225490 1.549530 21.430019 ( 0.0000, 0.0000, 0.0000) 11 O 5.169372 1.549631 21.430587 ( 0.0000, 0.0000, 0.0000) 12 O 0.000217 0.030074 25.777794 ( 0.0000, 0.0000, 0.0000) 13 O 4.430136 1.567910 24.589847 ( 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 3.197385 3.100506 20.194310 ( 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 -0.001109 3.149241 23.369684 ( 0.0000, 0.0000, 0.0000) 23 O 3.197934 3.137520 22.739459 ( 0.0000, 0.0000, 0.0000) 24 O 1.258958 4.690096 21.397036 ( 0.0000, 0.0000, 0.0000) 25 O 5.135515 4.689524 21.397976 ( 0.0000, 0.0000, 0.0000) 26 O 0.000291 3.087999 25.929492 ( 0.0000, 0.0000, 0.0000) 27 O 4.423763 4.674869 24.744289 ( 0.0000, 0.0000, 0.0000) 28 O 1.969735 4.674786 24.739528 ( 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 3.197831 6.218076 20.183317 ( 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 -0.000783 6.229300 23.404752 ( 0.0000, 0.0000, 0.0000) 38 O 3.196913 6.215827 22.715205 ( 0.0000, 0.0000, 0.0000) 39 O 1.260700 7.750499 21.399534 ( 0.0000, 0.0000, 0.0000) 40 O 5.134197 7.750807 21.400027 ( 0.0000, 0.0000, 0.0000) 41 O 0.000632 6.193855 25.802225 ( 0.0000, 0.0000, 0.0000) 42 O 4.419099 7.741208 24.763663 ( 0.0000, 0.0000, 0.0000) 43 O 1.975570 7.742525 24.762681 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000346 -0.026663 21.432081 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197660 1.549676 21.474242 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197033 -0.010063 24.844468 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000752 1.603079 24.696143 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000491 3.132190 21.410910 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197234 4.671609 21.475106 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196465 3.116162 24.863645 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000702 4.606139 24.749467 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197638 7.763680 21.475915 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000372 7.767731 24.741851 ( 0.0000, 0.0000, 0.0000) 69 O 3.194536 6.184599 26.728661 ( 0.0000, 0.0000, 0.0000) 70 O 3.189498 2.993225 26.558037 ( 0.0000, 0.0000, 0.0000) 71 O 3.198017 0.118241 26.541836 ( 0.0000, 0.0000, 0.0000) 72 O 1.963798 1.566784 24.587546 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196725 6.210667 25.030381 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000148 6.216011 21.478254 ( 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 17:50:51 -2.15 +inf -536.791691 3 1 iter: 2 17:51:52 -1.82 -2.31 -580.465781 36 1 iter: 3 17:52:54 -2.01 -1.36 -536.946472 35 1 iter: 4 17:53:55 -2.66 -2.22 -536.366566 4 1 iter: 5 17:54:56 -3.60 -2.77 -536.309544 3 1 iter: 6 17:55:57 -4.08 -3.12 -536.296641 3 1 iter: 7 17:56:58 -4.19 -3.12 -536.292740 3 1 iter: 8 17:58:00 -4.37 -3.05 -536.316353 2 1 iter: 9 17:59:01 -4.90 -3.05 -536.288073 3 1 iter: 10 18:00:02 -4.94 -3.20 -536.299719 3 1 iter: 11 18:01:04 -4.95 -3.36 -536.309670 3 1 iter: 12 18:02:05 -5.30 -3.09 -536.298673 2 1 iter: 13 18:03:06 -5.21 -3.37 -536.298124 2 1 iter: 14 18:04:08 -5.21 -3.36 -536.290116 2 1 iter: 15 18:05:10 -5.77 -4.04 -536.292135 2 1 iter: 16 18:06:15 -5.93 -3.90 -536.289958 2 1 iter: 17 18:07:16 -6.57 -4.13 -536.290520 2 1 iter: 18 18:08:17 -6.81 -4.15 -536.290204 2 1 iter: 19 18:09:18 -6.88 -4.10 -536.291331 2 1 iter: 20 18:10:19 -6.89 -4.13 -536.290172 2 1 iter: 21 18:11:21 -6.83 -4.31 -536.290338 2 1 iter: 22 18:12:22 -6.82 -4.33 -536.290736 2 1 iter: 23 18:13:23 -6.96 -4.63 -536.290250 2 1 iter: 24 18:14:20 -7.44 -4.46 -536.290709 2 1 Converged after 24 iterations. Dipole moment: (-59.806408, -45.963363, -0.379787) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +398.636610 Potential: -568.989307 External: +0.000000 XC: -389.322782 Entropy (-ST): -1.892748 Local: +24.331143 -------------------------- Free energy: -537.237083 Extrapolated: -536.290709 Dipole-layer corrected work functions: 5.686339, 6.838579 eV Fermi level: -6.26246 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.33806 0.45366 0 342 -6.26821 0.34292 0 343 -6.23761 0.29213 0 344 -6.20362 0.23801 1 341 -6.32473 0.43389 1 342 -6.29275 0.38343 1 343 -6.26759 0.34189 1 344 -6.23773 0.29233 No gap Forces in eV/Ang: 0 O -0.00003 0.04277 -0.38322 1 O -0.00010 -0.00827 0.51638 2 O -0.45956 -0.00029 -0.67533 3 O 0.45955 -0.00024 -0.67534 4 O 0.00027 -0.07782 0.06907 5 O -0.00085 -0.09542 0.45008 6 O -0.03180 0.00460 -0.03864 7 O 0.03176 0.00422 -0.03902 8 O 0.00204 0.04360 -0.04626 9 O -0.00817 0.04648 -0.09424 10 O 0.05306 -0.01467 0.07769 11 O -0.05161 -0.01492 0.07283 12 O -0.00377 0.13170 0.10001 13 O -0.00559 -0.00928 0.01566 14 O -0.00005 -0.04308 -0.38470 15 O 0.00025 0.01299 0.51431 16 O -0.45313 -0.00177 -0.66381 17 O 0.45309 -0.00182 -0.66384 18 O 0.00283 0.06662 0.01285 19 O -0.00144 0.05864 0.35564 20 O -0.01720 0.00643 -0.03235 21 O 0.01717 0.00687 -0.03261 22 O -0.00193 -0.07269 -0.05491 23 O -0.00306 -0.04585 -0.05346 24 O 0.02043 -0.08881 0.04196 25 O -0.01728 -0.08239 0.03550 26 O -0.00076 -0.10357 0.07163 27 O -0.09243 -0.13735 -0.16211 28 O 0.10430 -0.12897 -0.15147 29 O -0.00005 -0.00619 -0.32473 30 O -0.00010 -0.00350 0.51663 31 O -0.45346 0.00186 -0.66465 32 O 0.45345 0.00185 -0.66463 33 O -0.00182 -0.00028 -0.04350 34 O -0.00156 0.01297 0.19681 35 O -0.01077 -0.01233 -0.04420 36 O 0.01076 -0.01237 -0.04399 37 O -0.00074 0.03765 0.02439 38 O 0.00527 0.01130 0.22049 39 O 0.03071 0.05551 0.03299 40 O -0.02971 0.05217 0.02879 41 O -0.00155 -0.00082 0.01557 42 O -0.14184 0.06116 -0.12022 43 O 0.13328 0.05366 -0.11884 44 O -0.00008 0.00486 1.40298 45 O 0.00006 -0.00477 1.39733 46 O 0.00000 -0.00123 1.40471 47 Ru -0.00001 0.01044 1.69135 48 Ru 0.00003 0.00504 -2.35205 49 Ru -0.00002 0.03777 0.50257 50 Ru 0.00035 -0.03258 -0.31415 51 Ru 0.00170 0.03386 0.01588 52 Ru -0.00235 0.01418 0.00942 53 Ru -0.00003 0.33302 0.04566 54 Ru 0.00314 -0.02622 -0.03068 55 Ru -0.00002 -0.01019 1.69107 56 Ru -0.00011 -0.00982 -2.35865 57 Ru -0.00080 -0.05570 0.53859 58 Ru 0.00025 0.16220 -0.38521 59 Ru 0.00294 -0.02335 0.00448 60 Ru 0.00183 -0.04156 -0.08560 61 Ru 0.00384 -0.29969 0.02758 62 Ru -0.00198 0.00885 -0.00575 63 Ru 0.00002 0.00123 1.65281 64 Ru 0.00015 0.00587 -2.36844 65 Ru 0.00049 0.01703 0.44836 66 Ru -0.00002 -0.10926 -0.35655 67 Ru -0.00066 0.04484 -0.07737 68 Ru -0.00215 -0.01052 -0.05785 69 O -0.00330 0.00162 -0.28221 70 O 0.00890 0.08873 0.00633 71 O -0.00063 0.00752 0.04423 72 O 0.00708 -0.01315 0.01106 73 Ru 0.00151 0.03134 -0.01750 74 Ti 0.00047 0.00926 -0.00541 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O ORu O O Ti RuO 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 3.197830 0.004262 20.195106 ( 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 -0.001566 -0.087940 23.390644 ( 0.0000, 0.0000, 0.0000) 9 O 3.198644 -0.033867 22.758782 ( 0.0000, 0.0000, 0.0000) 10 O 1.226587 1.549269 21.435533 ( 0.0000, 0.0000, 0.0000) 11 O 5.168737 1.549410 21.435898 ( 0.0000, 0.0000, 0.0000) 12 O 0.000509 0.034044 25.782680 ( 0.0000, 0.0000, 0.0000) 13 O 4.429909 1.568933 24.590001 ( 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 3.197645 3.103313 20.202230 ( 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 -0.001645 3.152362 23.370503 ( 0.0000, 0.0000, 0.0000) 23 O 3.198447 3.139927 22.737180 ( 0.0000, 0.0000, 0.0000) 24 O 1.258619 4.690557 21.396168 ( 0.0000, 0.0000, 0.0000) 25 O 5.135917 4.690138 21.397152 ( 0.0000, 0.0000, 0.0000) 26 O 0.000629 3.086666 25.928664 ( 0.0000, 0.0000, 0.0000) 27 O 4.430296 4.666885 24.739585 ( 0.0000, 0.0000, 0.0000) 28 O 1.963047 4.666491 24.733521 ( 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 3.197498 6.218260 20.183119 ( 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 -0.001181 6.228394 23.409577 ( 0.0000, 0.0000, 0.0000) 38 O 3.196618 6.215794 22.752782 ( 0.0000, 0.0000, 0.0000) 39 O 1.260024 7.747202 21.399408 ( 0.0000, 0.0000, 0.0000) 40 O 5.134890 7.747281 21.399850 ( 0.0000, 0.0000, 0.0000) 41 O 0.001268 6.194753 25.810894 ( 0.0000, 0.0000, 0.0000) 42 O 4.423548 7.750696 24.761711 ( 0.0000, 0.0000, 0.0000) 43 O 1.970883 7.752082 24.760289 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000264 -0.028369 21.432707 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197971 1.550305 21.475778 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196924 -0.006292 24.841253 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001047 1.601439 24.691530 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000419 3.133115 21.412296 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197253 4.674434 21.480912 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196236 3.112246 24.860959 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001066 4.608073 24.754352 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197646 7.760672 21.481659 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000504 7.767637 24.748103 ( 0.0000, 0.0000, 0.0000) 69 O 3.196110 6.182551 26.695736 ( 0.0000, 0.0000, 0.0000) 70 O 3.189352 3.005877 26.556021 ( 0.0000, 0.0000, 0.0000) 71 O 3.198146 0.107850 26.539493 ( 0.0000, 0.0000, 0.0000) 72 O 1.963627 1.567594 24.586847 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196566 6.212711 24.990433 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000171 6.216595 21.478585 ( 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 18:16:39 -1.77 +inf -537.168976 4 1 iter: 2 18:17:40 -1.59 -2.20 -595.797854 34 1 iter: 3 18:18:41 -1.79 -1.31 -538.062955 36 1 iter: 4 18:19:42 -2.45 -2.01 -536.461597 4 1 iter: 5 18:20:43 -3.41 -2.65 -536.348952 3 1 iter: 6 18:21:44 -3.80 -2.94 -536.326782 3 1 iter: 7 18:22:45 -3.88 -2.94 -536.323845 3 1 iter: 8 18:23:47 -4.30 -2.88 -536.328455 2 1 iter: 9 18:24:48 -4.64 -3.16 -536.311555 2 1 iter: 10 18:25:50 -4.65 -3.36 -536.324426 3 1 iter: 11 18:26:51 -4.98 -3.21 -536.319925 3 1 iter: 12 18:27:52 -5.12 -3.21 -536.318534 3 1 iter: 13 18:28:53 -4.81 -3.31 -536.308504 3 1 iter: 14 18:29:55 -4.74 -3.31 -536.325889 2 1 iter: 15 18:30:55 -5.16 -3.14 -536.315138 2 1 iter: 16 18:31:56 -5.62 -3.44 -536.311645 2 1 iter: 17 18:32:57 -5.88 -3.79 -536.309708 2 1 iter: 18 18:33:58 -6.26 -4.01 -536.311226 2 1 iter: 19 18:34:59 -6.31 -3.95 -536.309690 2 1 iter: 20 18:36:00 -6.26 -4.10 -536.310302 2 1 iter: 21 18:37:01 -6.25 -4.29 -536.310946 2 1 iter: 22 18:38:03 -6.52 -4.13 -536.310143 2 1 iter: 23 18:39:04 -7.17 -4.46 -536.310284 2 1 iter: 24 18:40:04 -7.52 -4.52 -536.310503 2 1 Converged after 24 iterations. Dipole moment: (-59.767577, -45.016300, -0.390708) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +397.493401 Potential: -568.048822 External: +0.000000 XC: -389.176557 Entropy (-ST): -1.887941 Local: +24.365446 -------------------------- Free energy: -537.254473 Extrapolated: -536.310503 Dipole-layer corrected work functions: 5.686014, 6.871389 eV Fermi level: -6.27870 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.35288 0.45159 0 342 -6.29336 0.35772 0 343 -6.25487 0.29380 0 344 -6.21874 0.23629 1 341 -6.34229 0.43588 1 342 -6.30841 0.38248 1 343 -6.28280 0.34016 1 344 -6.25680 0.29698 No gap Forces in eV/Ang: 0 O -0.00003 0.04231 -0.38441 1 O -0.00015 -0.00305 0.52316 2 O -0.45938 -0.00046 -0.67431 3 O 0.45935 -0.00042 -0.67433 4 O -0.00127 -0.07933 -0.01846 5 O -0.00037 -0.09049 0.46386 6 O -0.04194 0.00363 -0.02148 7 O 0.04204 0.00331 -0.02146 8 O 0.01047 0.08823 -0.06505 9 O -0.00771 0.07935 -0.10562 10 O 0.03683 -0.01246 0.04785 11 O -0.03747 -0.01365 0.04074 12 O -0.00549 0.09263 0.04113 13 O 0.00884 -0.03178 -0.00196 14 O -0.00004 -0.04342 -0.38584 15 O 0.00015 0.00694 0.52247 16 O -0.45243 -0.00053 -0.66455 17 O 0.45235 -0.00054 -0.66457 18 O 0.00003 0.04864 -0.00583 19 O -0.00098 0.04808 0.36517 20 O -0.01676 0.00512 -0.03197 21 O 0.01674 0.00509 -0.03225 22 O -0.00324 -0.10539 -0.05826 23 O -0.00505 -0.09550 -0.06264 24 O 0.05046 -0.07321 0.06751 25 O -0.04742 -0.06696 0.05832 26 O -0.00025 -0.10289 0.04867 27 O -0.22148 -0.09500 -0.16691 28 O 0.23961 -0.07193 -0.12524 29 O -0.00004 -0.00619 -0.32436 30 O 0.00008 -0.00215 0.52714 31 O -0.45297 0.00083 -0.66517 32 O 0.45294 0.00079 -0.66514 33 O -0.00002 -0.00316 -0.08476 34 O -0.00141 0.01049 0.19630 35 O -0.01146 -0.00935 -0.04227 36 O 0.01142 -0.00896 -0.04218 37 O -0.00177 0.03154 0.01707 38 O 0.01207 0.00098 0.14553 39 O 0.07212 0.06186 0.04354 40 O -0.07037 0.05997 0.03757 41 O 0.00079 0.01438 -0.04346 42 O -0.17891 0.00097 -0.15601 43 O 0.17009 -0.00493 -0.15381 44 O -0.00009 0.00610 1.40008 45 O 0.00004 -0.00670 1.39548 46 O -0.00004 -0.00068 1.40640 47 Ru 0.00000 0.00992 1.69049 48 Ru 0.00010 0.00418 -2.33738 49 Ru 0.00018 0.01364 0.54346 50 Ru -0.00001 -0.02930 -0.31120 51 Ru 0.00148 0.02419 0.02997 52 Ru -0.00291 0.02049 0.00596 53 Ru -0.00091 0.27751 0.13276 54 Ru 0.00400 -0.00458 0.04754 55 Ru -0.00002 -0.00999 1.69025 56 Ru -0.00005 -0.01448 -2.35550 57 Ru -0.00040 -0.02954 0.57128 58 Ru 0.00017 0.16156 -0.37986 59 Ru 0.00338 -0.02335 0.00965 60 Ru 0.00243 0.02227 -0.10286 61 Ru 0.00577 -0.17954 0.09357 62 Ru 0.00193 -0.07951 -0.02341 63 Ru 0.00005 0.00156 1.65253 64 Ru 0.00017 0.01113 -2.36385 65 Ru -0.00022 0.01553 0.47324 66 Ru -0.00009 -0.11008 -0.35247 67 Ru -0.00032 -0.01766 -0.09542 68 Ru -0.00245 0.05679 -0.06214 69 O -0.00782 0.02388 -0.44918 70 O 0.01958 0.06085 0.01766 71 O -0.00331 0.02157 0.08056 72 O -0.00425 -0.03044 -0.00278 73 Ru 0.00576 -0.00660 0.14537 74 Ti 0.00059 -0.00047 0.02025 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O ORu O Ti RuO 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 3.197955 0.000481 20.203733 ( 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 -0.001841 -0.094352 23.389710 ( 0.0000, 0.0000, 0.0000) 9 O 3.198597 -0.034360 22.753546 ( 0.0000, 0.0000, 0.0000) 10 O 1.228667 1.548758 21.441764 ( 0.0000, 0.0000, 0.0000) 11 O 5.167105 1.548902 21.441788 ( 0.0000, 0.0000, 0.0000) 12 O 0.000681 0.039764 25.788598 ( 0.0000, 0.0000, 0.0000) 13 O 4.429732 1.569413 24.590243 ( 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 3.197891 3.107102 20.210157 ( 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 -0.002214 3.153419 23.370155 ( 0.0000, 0.0000, 0.0000) 23 O 3.198842 3.140385 22.733528 ( 0.0000, 0.0000, 0.0000) 24 O 1.258647 4.689279 21.396678 ( 0.0000, 0.0000, 0.0000) 25 O 5.136030 4.689139 21.397525 ( 0.0000, 0.0000, 0.0000) 26 O 0.000939 3.083243 25.929059 ( 0.0000, 0.0000, 0.0000) 27 O 4.432781 4.656563 24.731661 ( 0.0000, 0.0000, 0.0000) 28 O 1.960741 4.656336 24.725135 ( 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 3.197167 6.218388 20.181039 ( 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 -0.001598 6.228199 23.414498 ( 0.0000, 0.0000, 0.0000) 38 O 3.196617 6.215694 22.791082 ( 0.0000, 0.0000, 0.0000) 39 O 1.260067 7.745271 21.400243 ( 0.0000, 0.0000, 0.0000) 40 O 5.134910 7.745071 21.400510 ( 0.0000, 0.0000, 0.0000) 41 O 0.001899 6.195866 25.818486 ( 0.0000, 0.0000, 0.0000) 42 O 4.425198 7.761179 24.756307 ( 0.0000, 0.0000, 0.0000) 43 O 1.968849 7.762523 24.754474 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000162 -0.029423 21.433717 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198214 1.551283 21.477459 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196797 0.002100 24.840087 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001257 1.599704 24.687359 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000297 3.133391 21.413832 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197316 4.677368 21.484909 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196130 3.105130 24.859405 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001367 4.608537 24.758855 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197648 7.757635 21.485706 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000680 7.768395 24.753071 ( 0.0000, 0.0000, 0.0000) 69 O 3.197658 6.180809 26.658996 ( 0.0000, 0.0000, 0.0000) 70 O 3.189581 3.019099 26.555029 ( 0.0000, 0.0000, 0.0000) 71 O 3.198192 0.097998 26.539517 ( 0.0000, 0.0000, 0.0000) 72 O 1.963522 1.567867 24.586244 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196507 6.214830 24.950490 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000181 6.217235 21.478847 ( 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 18:42:21 -1.75 +inf -536.876258 4 1 iter: 2 18:43:19 -1.84 -2.31 -565.662056 37 1 iter: 3 18:44:20 -2.01 -1.42 -539.218490 4 1 iter: 4 18:45:22 -2.68 -1.90 -536.570952 4 1 iter: 5 18:46:23 -3.33 -2.53 -536.433205 3 1 iter: 6 18:47:24 -3.69 -2.70 -536.354065 3 1 iter: 7 18:48:25 -4.29 -2.73 -536.356738 3 1 iter: 8 18:49:26 -4.43 -2.70 -536.334257 3 1 iter: 9 18:50:27 -4.44 -3.05 -536.329423 3 1 iter: 10 18:51:28 -4.74 -3.20 -536.328245 3 1 iter: 11 18:52:30 -4.94 -3.37 -536.321413 3 1 iter: 12 18:53:31 -4.54 -3.31 -536.379615 3 1 iter: 13 18:54:32 -4.91 -2.79 -536.350515 2 1 iter: 14 18:55:34 -4.85 -3.00 -536.332021 3 1 iter: 15 18:56:35 -4.89 -3.25 -536.321995 2 1 iter: 16 18:57:36 -5.38 -3.75 -536.325126 2 1 iter: 17 18:58:37 -5.67 -3.66 -536.322478 2 1 iter: 18 18:59:38 -5.96 -4.03 -536.323794 2 1 iter: 19 19:00:39 -6.09 -4.02 -536.323781 2 1 iter: 20 19:01:40 -6.29 -4.00 -536.322499 2 1 iter: 21 19:02:41 -6.53 -4.11 -536.323209 2 1 iter: 22 19:03:43 -6.75 -4.32 -536.323296 2 1 iter: 23 19:04:44 -6.84 -4.29 -536.322738 2 1 iter: 24 19:05:45 -7.33 -4.37 -536.323172 2 1 iter: 25 19:06:46 -7.28 -4.44 -536.323312 2 1 iter: 26 19:07:47 -7.37 -4.27 -536.322643 2 1 iter: 27 19:08:48 -7.79 -4.57 -536.323202 2 1 Converged after 27 iterations. Dipole moment: (-59.738067, -44.655217, -0.398883) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +396.924010 Potential: -567.601390 External: +0.000000 XC: -389.109859 Entropy (-ST): -1.882205 Local: +24.405139 -------------------------- Free energy: -537.264305 Extrapolated: -536.323202 Dipole-layer corrected work functions: 5.685856, 6.896031 eV Fermi level: -6.29094 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.36426 0.45033 0 342 -6.31639 0.37552 0 343 -6.26986 0.29833 0 344 -6.22979 0.23448 1 341 -6.35474 0.43620 1 342 -6.31994 0.38133 1 343 -6.29396 0.33836 1 344 -6.27138 0.30083 No gap Forces in eV/Ang: 0 O -0.00001 0.04123 -0.38527 1 O -0.00017 0.00250 0.53038 2 O -0.45952 -0.00053 -0.67313 3 O 0.45948 -0.00051 -0.67316 4 O -0.00143 -0.06713 -0.02122 5 O 0.00013 -0.08341 0.47704 6 O -0.05178 0.00308 -0.00144 7 O 0.05199 0.00286 -0.00107 8 O 0.01506 0.16292 -0.04295 9 O -0.00634 0.09730 -0.10503 10 O 0.00029 -0.00882 -0.01143 11 O -0.00525 -0.01099 -0.01633 12 O -0.00490 0.00955 -0.04018 13 O 0.02109 -0.04892 -0.01987 14 O -0.00002 -0.04329 -0.38667 15 O 0.00005 0.00054 0.53182 16 O -0.45185 0.00087 -0.66489 17 O 0.45175 0.00089 -0.66489 18 O -0.00121 0.04768 -0.02058 19 O -0.00018 0.03486 0.37449 20 O -0.01523 0.00309 -0.03292 21 O 0.01524 0.00255 -0.03322 22 O -0.00278 -0.12384 -0.04805 23 O -0.00498 -0.11528 -0.06198 24 O 0.05472 -0.02979 0.08762 25 O -0.05144 -0.02560 0.07791 26 O -0.00015 -0.07596 0.02130 27 O -0.24132 -0.06067 -0.13640 28 O 0.22059 -0.04827 -0.11037 29 O -0.00005 -0.00607 -0.32401 30 O 0.00026 -0.00098 0.53741 31 O -0.45256 -0.00042 -0.66533 32 O 0.45253 -0.00049 -0.66528 33 O 0.00093 -0.00698 -0.09189 34 O -0.00103 0.00792 0.20926 35 O -0.01069 -0.00634 -0.04237 36 O 0.01062 -0.00553 -0.04244 37 O -0.00314 0.01522 -0.00037 38 O 0.01255 -0.00659 -0.12817 39 O 0.08156 0.03925 0.05643 40 O -0.08003 0.03920 0.05029 41 O 0.00546 0.01190 -0.06909 42 O -0.15869 -0.00957 -0.17758 43 O 0.15392 -0.01946 -0.17945 44 O -0.00009 0.00755 1.39774 45 O 0.00003 -0.00842 1.39389 46 O -0.00006 -0.00034 1.40829 47 Ru 0.00002 0.00923 1.68907 48 Ru 0.00013 0.00363 -2.32732 49 Ru 0.00035 -0.01516 0.56893 50 Ru -0.00038 -0.02613 -0.30981 51 Ru 0.00140 0.00802 0.03665 52 Ru -0.00301 0.01194 0.00082 53 Ru -0.00199 0.08879 0.20993 54 Ru 0.00413 0.02421 0.11844 55 Ru -0.00001 -0.00934 1.68904 56 Ru 0.00000 -0.01853 -2.35666 57 Ru 0.00002 0.00054 0.59104 58 Ru 0.00001 0.15768 -0.37747 59 Ru 0.00250 -0.02074 0.01651 60 Ru 0.00293 0.05806 -0.09812 61 Ru 0.00671 0.03536 0.15340 62 Ru 0.00804 -0.16026 -0.03361 63 Ru 0.00008 0.00159 1.65202 64 Ru 0.00017 0.01557 -2.36346 65 Ru -0.00098 0.01326 0.47201 66 Ru -0.00015 -0.10763 -0.35106 67 Ru 0.00056 -0.05336 -0.10048 68 Ru -0.00172 0.10461 -0.05485 69 O -0.00879 -0.00441 -0.46039 70 O 0.01871 -0.03735 0.02021 71 O -0.00494 0.05696 0.07957 72 O -0.01395 -0.04086 -0.01623 73 Ru 0.00680 -0.04534 0.35139 74 Ti 0.00030 -0.01274 0.04883 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O O ORu O Ti RuO 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 3.197867 -0.002144 20.202907 ( 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 -0.001346 -0.088180 23.388300 ( 0.0000, 0.0000, 0.0000) 9 O 3.198103 -0.031187 22.749274 ( 0.0000, 0.0000, 0.0000) 10 O 1.231190 1.548205 21.442400 ( 0.0000, 0.0000, 0.0000) 11 O 5.164439 1.548291 21.442268 ( 0.0000, 0.0000, 0.0000) 12 O 0.000381 0.042636 25.790414 ( 0.0000, 0.0000, 0.0000) 13 O 4.429919 1.568509 24.590751 ( 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 3.197877 3.109258 20.208541 ( 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 -0.002073 3.149043 23.367612 ( 0.0000, 0.0000, 0.0000) 23 O 3.198510 3.136768 22.731080 ( 0.0000, 0.0000, 0.0000) 24 O 1.257823 4.685062 21.399493 ( 0.0000, 0.0000, 0.0000) 25 O 5.137032 4.685161 21.399997 ( 0.0000, 0.0000, 0.0000) 26 O 0.000755 3.079397 25.932032 ( 0.0000, 0.0000, 0.0000) 27 O 4.427729 4.650966 24.725657 ( 0.0000, 0.0000, 0.0000) 28 O 1.965897 4.651250 24.720074 ( 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 3.197201 6.218286 20.178268 ( 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 -0.001505 6.230062 23.413549 ( 0.0000, 0.0000, 0.0000) 38 O 3.197127 6.215858 22.781182 ( 0.0000, 0.0000, 0.0000) 39 O 1.259690 7.748744 21.402397 ( 0.0000, 0.0000, 0.0000) 40 O 5.135363 7.748451 21.402434 ( 0.0000, 0.0000, 0.0000) 41 O 0.001690 6.195477 25.815307 ( 0.0000, 0.0000, 0.0000) 42 O 4.420818 7.764773 24.749591 ( 0.0000, 0.0000, 0.0000) 43 O 1.973041 7.765740 24.747847 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000133 -0.026930 21.433848 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197996 1.551609 21.477564 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196809 0.008955 24.844328 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001020 1.599598 24.687554 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000237 3.131132 21.413744 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197395 4.675430 21.480488 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196412 3.099482 24.861845 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.001173 4.605431 24.757834 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197631 7.759741 21.481424 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000726 7.769781 24.749410 ( 0.0000, 0.0000, 0.0000) 69 O 3.197389 6.180954 26.663292 ( 0.0000, 0.0000, 0.0000) 70 O 3.190042 3.016850 26.556928 ( 0.0000, 0.0000, 0.0000) 71 O 3.198041 0.101911 26.543563 ( 0.0000, 0.0000, 0.0000) 72 O 1.963635 1.566913 24.586911 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196600 6.214972 24.960503 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000154 6.217514 21.477009 ( 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 19:11:00 -2.42 +inf -537.305485 3 1 iter: 2 19:12:01 -1.30 -2.05 -655.088397 35 1 iter: 3 19:13:03 -1.54 -1.14 -538.446125 36 1 iter: 4 19:14:04 -1.98 -2.04 -536.635450 3 1 iter: 5 19:15:05 -2.47 -2.45 -536.464814 3 1 iter: 6 19:16:06 -2.78 -2.66 -536.375046 3 1 iter: 7 19:17:08 -2.98 -2.88 -536.366339 3 1 iter: 8 19:18:09 -3.66 -2.67 -536.341066 3 1 iter: 9 19:19:10 -3.96 -3.37 -536.337566 2 1 iter: 10 19:20:11 -4.26 -3.52 -536.346079 2 1 iter: 11 19:21:13 -4.57 -3.22 -536.340602 2 1 iter: 12 19:22:14 -4.80 -3.42 -536.342499 2 1 iter: 13 19:23:15 -4.92 -3.38 -536.337175 2 1 iter: 14 19:24:17 -5.13 -3.67 -536.334944 3 1 iter: 15 19:25:18 -5.51 -3.85 -536.334478 3 1 iter: 16 19:26:20 -5.85 -3.97 -536.335886 2 1 iter: 17 19:27:21 -5.90 -3.93 -536.333442 2 1 iter: 18 19:28:22 -6.19 -4.02 -536.333588 2 1 iter: 19 19:29:24 -6.47 -4.01 -536.334337 2 1 iter: 20 19:30:24 -6.68 -4.32 -536.334025 2 1 iter: 21 19:31:26 -6.95 -4.26 -536.334478 2 1 iter: 22 19:32:27 -6.92 -4.32 -536.334921 2 1 iter: 23 19:33:28 -7.38 -4.56 -536.334901 2 1 iter: 24 19:34:29 -7.41 -4.54 -536.334691 2 1 Converged after 24 iterations. Dipole moment: (-59.759431, -46.107668, -0.392856) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +397.094775 Potential: -567.766566 External: +0.000000 XC: -389.121061 Entropy (-ST): -1.885503 Local: +24.400912 -------------------------- Free energy: -537.277442 Extrapolated: -536.334691 Dipole-layer corrected work functions: 5.686788, 6.878679 eV Fermi level: -6.28273 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.35392 0.44720 0 342 -6.30475 0.36989 0 343 -6.26429 0.30267 0 344 -6.22181 0.23483 1 341 -6.34709 0.43705 1 342 -6.31149 0.38093 1 343 -6.28644 0.33950 1 344 -6.26252 0.29976 No gap Forces in eV/Ang: 0 O 0.00000 0.03929 -0.38504 1 O -0.00013 0.00075 0.52417 2 O -0.46092 -0.00034 -0.67422 3 O 0.46089 -0.00033 -0.67424 4 O -0.00154 -0.02373 -0.06991 5 O 0.00016 -0.07848 0.47730 6 O -0.05221 0.00267 0.00146 7 O 0.05236 0.00254 0.00179 8 O 0.00704 0.11147 0.01983 9 O -0.00195 0.07451 -0.06957 10 O -0.05257 -0.00450 -0.03548 11 O 0.04752 -0.00693 -0.03749 12 O -0.00313 -0.05229 -0.08880 13 O 0.01744 -0.04202 -0.02181 14 O -0.00002 -0.04161 -0.38655 15 O 0.00004 0.00194 0.52517 16 O -0.45324 0.00068 -0.66607 17 O 0.45316 0.00070 -0.66607 18 O -0.00163 0.00562 -0.05814 19 O 0.00022 0.02679 0.37627 20 O -0.01381 0.00246 -0.03576 21 O 0.01384 0.00191 -0.03604 22 O 0.00023 -0.10178 -0.02231 23 O -0.00310 -0.08211 -0.03549 24 O 0.06536 0.02147 0.06584 25 O -0.06268 0.02167 0.05874 26 O -0.00120 -0.01735 -0.00545 27 O -0.13977 0.00451 -0.07912 28 O 0.13681 0.00364 -0.07791 29 O -0.00005 -0.00613 -0.32376 30 O 0.00023 -0.00114 0.52856 31 O -0.45397 -0.00043 -0.66647 32 O 0.45395 -0.00047 -0.66642 33 O -0.00016 -0.00742 -0.03575 34 O -0.00051 0.00825 0.23141 35 O -0.00956 -0.00564 -0.04466 36 O 0.00947 -0.00492 -0.04479 37 O -0.00318 0.00263 -0.00986 38 O 0.00370 -0.00812 -0.11417 39 O 0.08136 0.00471 0.04055 40 O -0.07949 0.00772 0.03593 41 O 0.00209 -0.00069 -0.11439 42 O -0.09023 -0.04192 -0.13118 43 O 0.08564 -0.05242 -0.13557 44 O -0.00007 0.00752 1.39676 45 O 0.00005 -0.00819 1.39293 46 O -0.00007 -0.00037 1.40684 47 Ru 0.00002 0.00899 1.69025 48 Ru 0.00006 0.00391 -2.33478 49 Ru 0.00032 -0.01563 0.55965 50 Ru -0.00036 -0.02594 -0.31864 51 Ru 0.00081 -0.01372 0.02582 52 Ru -0.00131 0.00115 -0.01919 53 Ru -0.00276 -0.09327 0.13640 54 Ru 0.00253 0.03666 0.10770 55 Ru -0.00001 -0.00873 1.69030 56 Ru -0.00001 -0.01868 -2.36141 57 Ru 0.00008 0.00121 0.57887 58 Ru -0.00008 0.14824 -0.38829 59 Ru 0.00059 -0.00792 0.01112 60 Ru 0.00227 0.09788 -0.01222 61 Ru 0.00202 0.17615 0.09403 62 Ru 0.00662 -0.14295 -0.05328 63 Ru 0.00006 0.00119 1.65234 64 Ru 0.00013 0.01567 -2.36747 65 Ru -0.00085 0.01197 0.44180 66 Ru -0.00012 -0.09799 -0.36067 67 Ru 0.00087 -0.09918 -0.01925 68 Ru -0.00047 0.08272 -0.03039 69 O -0.00773 -0.00470 -0.29533 70 O 0.01230 -0.04828 0.04307 71 O -0.00534 0.04233 0.09318 72 O -0.01282 -0.03141 -0.01773 73 Ru 0.00455 -0.04584 0.00903 74 Ti 0.00011 -0.01733 0.07270 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197802 -0.004206 20.201854 ( 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 -0.000997 -0.083238 23.387981 ( 0.0000, 0.0000, 0.0000) 9 O 3.197804 -0.028153 22.745320 ( 0.0000, 0.0000, 0.0000) 10 O 1.231492 1.547780 21.442478 ( 0.0000, 0.0000, 0.0000) 11 O 5.163998 1.547783 21.442208 ( 0.0000, 0.0000, 0.0000) 12 O 0.000182 0.043717 25.790289 ( 0.0000, 0.0000, 0.0000) 13 O 4.430176 1.567294 24.590692 ( 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 3.197860 3.110789 20.207124 ( 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 -0.002030 3.144772 23.365792 ( 0.0000, 0.0000, 0.0000) 23 O 3.198305 3.133417 22.728907 ( 0.0000, 0.0000, 0.0000) 24 O 1.258810 4.683186 21.402237 ( 0.0000, 0.0000, 0.0000) 25 O 5.136205 4.683431 21.402416 ( 0.0000, 0.0000, 0.0000) 26 O 0.000653 3.076710 25.933788 ( 0.0000, 0.0000, 0.0000) 27 O 4.422453 4.647593 24.720490 ( 0.0000, 0.0000, 0.0000) 28 O 1.971183 4.648084 24.715269 ( 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 3.197186 6.218095 20.176088 ( 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 -0.001549 6.231117 23.413159 ( 0.0000, 0.0000, 0.0000) 38 O 3.197449 6.215780 22.776661 ( 0.0000, 0.0000, 0.0000) 39 O 1.261211 7.750502 21.404342 ( 0.0000, 0.0000, 0.0000) 40 O 5.133924 7.750203 21.404163 ( 0.0000, 0.0000, 0.0000) 41 O 0.001653 6.195280 25.812003 ( 0.0000, 0.0000, 0.0000) 42 O 4.416578 7.766346 24.743157 ( 0.0000, 0.0000, 0.0000) 43 O 1.977056 7.766884 24.741334 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000092 -0.026052 21.434479 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197872 1.551825 21.477306 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196750 0.011927 24.848542 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000860 1.600066 24.689213 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000187 3.129944 21.413997 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197485 4.676268 21.478194 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196588 3.098609 24.864297 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000974 4.601656 24.756358 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197638 7.758947 21.479074 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000770 7.771585 24.746996 ( 0.0000, 0.0000, 0.0000) 69 O 3.197177 6.180700 26.658690 ( 0.0000, 0.0000, 0.0000) 70 O 3.190530 3.015623 26.559049 ( 0.0000, 0.0000, 0.0000) 71 O 3.197860 0.104076 26.547866 ( 0.0000, 0.0000, 0.0000) 72 O 1.963597 1.565863 24.586949 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196733 6.214559 24.960796 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000139 6.217361 21.477738 ( 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 19:36:40 -2.85 +inf -536.569526 3 1 iter: 2 19:37:42 -2.20 -2.44 -562.001603 3 1 iter: 3 19:38:43 -2.37 -1.41 -536.467795 3 1 iter: 4 19:39:44 -3.06 -2.63 -536.381077 3 1 iter: 5 19:40:46 -3.78 -2.94 -536.362685 3 1 iter: 6 19:41:48 -4.43 -3.24 -536.344470 3 1 iter: 7 19:42:49 -4.96 -3.20 -536.344358 2 1 iter: 8 19:43:51 -4.92 -3.20 -536.344513 2 1 iter: 9 19:44:53 -5.06 -3.58 -536.345716 2 1 iter: 10 19:45:54 -5.25 -3.74 -536.350057 2 1 iter: 11 19:46:56 -5.64 -3.43 -536.342125 2 1 iter: 12 19:47:57 -5.49 -3.53 -536.344093 2 1 iter: 13 19:48:59 -5.49 -4.07 -536.342656 2 1 iter: 14 19:50:01 -5.85 -3.92 -536.344086 2 1 iter: 15 19:51:02 -6.36 -4.09 -536.343655 2 1 iter: 16 19:52:03 -6.54 -4.13 -536.344818 2 1 iter: 17 19:53:04 -6.81 -4.10 -536.342966 2 1 iter: 18 19:54:06 -7.15 -4.19 -536.343702 2 1 iter: 19 19:55:08 -7.19 -4.54 -536.343580 2 1 iter: 20 19:56:09 -7.50 -4.55 -536.343733 2 1 Converged after 20 iterations. Dipole moment: (-59.777056, -46.991800, -0.389157) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +397.586979 Potential: -568.184738 External: +0.000000 XC: -389.198038 Entropy (-ST): -1.884834 Local: +24.394481 -------------------------- Free energy: -537.286150 Extrapolated: -536.343733 Dipole-layer corrected work functions: 5.685728, 6.866398 eV Fermi level: -6.27606 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.34604 0.44542 0 342 -6.29725 0.36851 0 343 -6.25881 0.30465 0 344 -6.21544 0.23528 1 341 -6.34134 0.43842 1 342 -6.30455 0.38050 1 343 -6.27948 0.33903 1 344 -6.25478 0.29799 No gap Forces in eV/Ang: 0 O 0.00002 0.03856 -0.38316 1 O -0.00010 0.00055 0.52139 2 O -0.46098 -0.00025 -0.67235 3 O 0.46097 -0.00024 -0.67236 4 O -0.00138 0.01395 -0.07634 5 O 0.00028 -0.08049 0.48112 6 O -0.05351 0.00224 0.00285 7 O 0.05360 0.00218 0.00315 8 O 0.00051 0.06873 0.05207 9 O 0.00165 0.03412 -0.04943 10 O -0.06177 -0.00131 -0.05457 11 O 0.05851 -0.00317 -0.05434 12 O -0.00184 -0.08454 -0.08136 13 O 0.00514 -0.01377 -0.01146 14 O -0.00003 -0.04117 -0.38473 15 O 0.00005 0.00178 0.52242 16 O -0.45322 0.00078 -0.66439 17 O 0.45313 0.00080 -0.66438 18 O -0.00158 -0.02090 -0.05817 19 O 0.00057 0.02716 0.38158 20 O -0.01208 0.00238 -0.03893 21 O 0.01208 0.00183 -0.03920 22 O 0.00282 -0.05421 0.01213 23 O -0.00023 -0.04791 -0.03300 24 O 0.03283 0.05183 0.04578 25 O -0.03114 0.04914 0.04099 26 O -0.00067 0.03664 0.00480 27 O -0.00226 0.03841 -0.07342 28 O 0.01096 0.04003 -0.07406 29 O -0.00003 -0.00599 -0.32261 30 O 0.00024 -0.00109 0.52567 31 O -0.45398 -0.00062 -0.66469 32 O 0.45396 -0.00067 -0.66463 33 O -0.00098 -0.00603 -0.01931 34 O -0.00001 0.00917 0.25249 35 O -0.00816 -0.00573 -0.04746 36 O 0.00805 -0.00511 -0.04764 37 O -0.00373 -0.01272 -0.01745 38 O 0.00084 -0.01472 -0.06433 39 O 0.03496 -0.02065 0.02728 40 O -0.03355 -0.01658 0.02471 41 O -0.00143 -0.01693 -0.13053 42 O 0.00437 -0.04355 -0.10815 43 O -0.00408 -0.04677 -0.10927 44 O -0.00004 0.00703 1.40019 45 O 0.00007 -0.00745 1.39636 46 O -0.00005 -0.00040 1.41119 47 Ru 0.00002 0.00867 1.69397 48 Ru 0.00001 0.00386 -2.33081 49 Ru 0.00030 -0.01976 0.55564 50 Ru -0.00035 -0.02696 -0.31866 51 Ru -0.00003 -0.03069 0.00908 52 Ru -0.00061 -0.00568 -0.04040 53 Ru -0.00285 -0.16348 0.09887 54 Ru 0.00160 0.03406 0.07657 55 Ru 0.00000 -0.00828 1.69388 56 Ru -0.00003 -0.01925 -2.35864 57 Ru 0.00010 0.00521 0.57386 58 Ru -0.00012 0.14549 -0.38980 59 Ru -0.00121 0.00850 -0.00585 60 Ru 0.00126 0.04964 0.02530 61 Ru -0.00034 0.15409 0.06521 62 Ru 0.00350 -0.09197 -0.05989 63 Ru 0.00006 0.00103 1.65658 64 Ru 0.00010 0.01648 -2.36399 65 Ru -0.00099 0.01074 0.41876 66 Ru -0.00007 -0.09431 -0.36119 67 Ru 0.00091 -0.06027 0.01626 68 Ru -0.00022 0.02945 -0.02728 69 O -0.00627 -0.00656 -0.11325 70 O 0.00303 -0.04870 0.03710 71 O -0.00448 0.00758 0.04462 72 O -0.00387 -0.00475 -0.00789 73 Ru 0.00099 -0.02261 -0.18617 74 Ti 0.00039 -0.01535 0.06144 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197754 -0.006165 20.201384 ( 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 -0.000771 -0.079130 23.388681 ( 0.0000, 0.0000, 0.0000) 9 O 3.197633 -0.025225 22.740203 ( 0.0000, 0.0000, 0.0000) 10 O 1.230536 1.547349 21.442379 ( 0.0000, 0.0000, 0.0000) 11 O 5.164856 1.547245 21.441943 ( 0.0000, 0.0000, 0.0000) 12 O 0.000042 0.043588 25.789397 ( 0.0000, 0.0000, 0.0000) 13 O 4.430438 1.566140 24.590365 ( 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 3.197862 3.112275 20.206573 ( 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 -0.002074 3.140581 23.364740 ( 0.0000, 0.0000, 0.0000) 23 O 3.198245 3.129902 22.725784 ( 0.0000, 0.0000, 0.0000) 24 O 1.260502 4.683015 21.405472 ( 0.0000, 0.0000, 0.0000) 25 O 5.134693 4.683358 21.405272 ( 0.0000, 0.0000, 0.0000) 26 O 0.000645 3.074906 25.935269 ( 0.0000, 0.0000, 0.0000) 27 O 4.418620 4.644192 24.713431 ( 0.0000, 0.0000, 0.0000) 28 O 1.975035 4.644894 24.708339 ( 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 3.197086 6.217825 20.173485 ( 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 -0.001773 6.231435 23.413508 ( 0.0000, 0.0000, 0.0000) 38 O 3.197716 6.215310 22.779584 ( 0.0000, 0.0000, 0.0000) 39 O 1.263406 7.750745 21.406581 ( 0.0000, 0.0000, 0.0000) 40 O 5.131832 7.750484 21.406155 ( 0.0000, 0.0000, 0.0000) 41 O 0.001769 6.195014 25.808350 ( 0.0000, 0.0000, 0.0000) 42 O 4.413681 7.768310 24.734767 ( 0.0000, 0.0000, 0.0000) 43 O 1.979736 7.768447 24.732763 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000037 -0.026538 21.435466 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197821 1.552036 21.476527 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196608 0.012145 24.854017 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000752 1.600887 24.691665 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000150 3.129504 21.414406 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197596 4.678622 21.477738 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196699 3.100116 24.867560 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000794 4.596815 24.754741 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197667 7.756358 21.478354 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000846 7.773727 24.745556 ( 0.0000, 0.0000, 0.0000) 69 O 3.197141 6.179848 26.643877 ( 0.0000, 0.0000, 0.0000) 70 O 3.191017 3.016149 26.561216 ( 0.0000, 0.0000, 0.0000) 71 O 3.197632 0.103723 26.551909 ( 0.0000, 0.0000, 0.0000) 72 O 1.963465 1.565022 24.586602 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196855 6.214119 24.949226 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000121 6.216962 21.480096 ( 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 19:58:27 -2.54 +inf -536.519079 3 1 iter: 2 19:59:29 -2.34 -2.59 -551.107422 4 1 iter: 3 20:00:30 -2.48 -1.49 -536.622724 3 1 iter: 4 20:01:31 -3.25 -2.43 -536.431305 3 1 iter: 5 20:02:33 -4.16 -2.83 -536.385196 3 1 iter: 6 20:03:32 -4.61 -3.12 -536.360061 3 1 iter: 7 20:04:28 -5.10 -3.28 -536.360349 2 1 iter: 8 20:05:29 -4.94 -3.29 -536.354392 3 1 iter: 9 20:06:30 -5.05 -3.50 -536.359625 2 1 iter: 10 20:07:31 -5.54 -3.48 -536.355046 2 1 iter: 11 20:08:33 -5.66 -3.72 -536.353280 2 1 iter: 12 20:09:33 -5.39 -3.43 -536.361760 3 1 iter: 13 20:10:34 -5.48 -3.35 -536.356457 2 1 iter: 14 20:11:36 -5.57 -3.78 -536.353506 2 1 iter: 15 20:12:37 -6.15 -4.19 -536.353363 2 1 iter: 16 20:13:38 -6.54 -4.15 -536.354755 2 1 iter: 17 20:14:39 -6.70 -4.08 -536.353470 2 1 iter: 18 20:15:40 -7.03 -4.34 -536.353835 2 1 iter: 19 20:16:41 -7.29 -4.42 -536.353938 2 1 iter: 20 20:17:42 -7.33 -4.55 -536.353975 2 1 iter: 21 20:18:43 -7.21 -4.50 -536.353775 2 1 iter: 22 20:19:44 -7.30 -4.46 -536.354016 2 1 iter: 23 20:20:45 -7.57 -4.82 -536.353846 2 1 Converged after 23 iterations. Dipole moment: (-59.785042, -47.403422, -0.384530) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +398.274151 Potential: -568.749335 External: +0.000000 XC: -389.331665 Entropy (-ST): -1.881507 Local: +24.393757 -------------------------- Free energy: -537.294599 Extrapolated: -536.353846 Dipole-layer corrected work functions: 5.686449, 6.853080 eV Fermi level: -6.26976 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.33867 0.44383 0 342 -6.29438 0.37414 0 343 -6.25404 0.30718 0 344 -6.20867 0.23457 1 341 -6.33666 0.44085 1 342 -6.29765 0.37951 1 343 -6.27188 0.33686 1 344 -6.24782 0.29691 No gap Forces in eV/Ang: 0 O 0.00000 0.03875 -0.38243 1 O -0.00008 0.00297 0.52014 2 O -0.46073 -0.00019 -0.67317 3 O 0.46071 -0.00018 -0.67317 4 O -0.00134 0.02419 -0.06281 5 O 0.00045 -0.08627 0.48413 6 O -0.05495 0.00221 0.00420 7 O 0.05504 0.00220 0.00445 8 O -0.00206 0.05899 0.05918 9 O 0.00267 0.00976 -0.03589 10 O -0.03987 -0.00228 -0.06233 11 O 0.03887 -0.00356 -0.06067 12 O -0.00117 -0.08358 -0.04740 13 O -0.02012 0.00372 0.00943 14 O -0.00003 -0.04168 -0.38398 15 O 0.00005 -0.00090 0.52128 16 O -0.45283 0.00067 -0.66577 17 O 0.45277 0.00070 -0.66576 18 O -0.00163 -0.02240 -0.05539 19 O 0.00090 0.03168 0.38549 20 O -0.01004 0.00115 -0.04216 21 O 0.01007 0.00052 -0.04260 22 O 0.00912 -0.01731 0.03158 23 O 0.00140 -0.02996 -0.04296 24 O -0.01121 0.05289 0.03784 25 O 0.01156 0.04967 0.03410 26 O -0.00039 0.05840 0.04355 27 O 0.09360 0.05171 -0.07810 28 O -0.07897 0.05634 -0.05146 29 O -0.00002 -0.00596 -0.32284 30 O 0.00031 -0.00083 0.52709 31 O -0.45362 -0.00062 -0.66605 32 O 0.45362 -0.00065 -0.66598 33 O -0.00079 -0.00715 -0.02930 34 O 0.00022 0.00975 0.26596 35 O -0.00654 -0.00489 -0.05017 36 O 0.00641 -0.00427 -0.05053 37 O -0.00411 -0.01576 -0.03783 38 O 0.00077 -0.01369 -0.06959 39 O -0.01604 -0.02819 0.02423 40 O 0.01655 -0.02453 0.02352 41 O -0.00510 -0.03771 -0.12986 42 O 0.06788 -0.02814 -0.07389 43 O -0.05741 -0.02836 -0.05457 44 O -0.00004 0.00723 1.39719 45 O 0.00008 -0.00749 1.39349 46 O -0.00004 -0.00033 1.41075 47 Ru 0.00002 0.00928 1.69117 48 Ru -0.00002 0.00369 -2.33311 49 Ru 0.00028 -0.03198 0.55379 50 Ru -0.00039 -0.02847 -0.31789 51 Ru -0.00032 -0.02595 0.00284 52 Ru -0.00073 -0.01882 -0.02864 53 Ru -0.00087 -0.16165 -0.00620 54 Ru 0.00026 0.01917 0.02077 55 Ru 0.00001 -0.00887 1.69111 56 Ru -0.00007 -0.02198 -2.36481 57 Ru 0.00013 0.01709 0.57269 58 Ru -0.00024 0.14693 -0.39054 59 Ru -0.00159 0.01587 -0.01087 60 Ru 0.00020 -0.02414 0.03391 61 Ru -0.00056 0.08941 0.00299 62 Ru 0.00109 -0.02030 -0.07120 63 Ru 0.00006 0.00095 1.65488 64 Ru 0.00005 0.01942 -2.36979 65 Ru -0.00126 0.00877 0.39776 66 Ru -0.00010 -0.09405 -0.36073 67 Ru 0.00080 0.01379 0.02399 68 Ru 0.00090 -0.04209 -0.06182 69 O -0.00572 0.01334 0.03221 70 O -0.00421 -0.05313 0.05329 71 O -0.00365 -0.00335 0.04592 72 O 0.01848 0.00888 0.01184 73 Ru -0.00323 -0.00436 -0.27419 74 Ti 0.00019 -0.01369 0.05360 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197682 -0.007764 20.199857 ( 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 -0.000569 -0.073740 23.390425 ( 0.0000, 0.0000, 0.0000) 9 O 3.197519 -0.022056 22.734351 ( 0.0000, 0.0000, 0.0000) 10 O 1.228882 1.546860 21.441053 ( 0.0000, 0.0000, 0.0000) 11 O 5.166398 1.546627 21.440481 ( 0.0000, 0.0000, 0.0000) 12 O -0.000118 0.041824 25.787578 ( 0.0000, 0.0000, 0.0000) 13 O 4.430248 1.565002 24.590246 ( 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 3.197831 3.113428 20.205010 ( 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 -0.001921 3.136079 23.364344 ( 0.0000, 0.0000, 0.0000) 23 O 3.198222 3.125702 22.721689 ( 0.0000, 0.0000, 0.0000) 24 O 1.261958 4.683942 21.409549 ( 0.0000, 0.0000, 0.0000) 25 O 5.133416 4.684326 21.408886 ( 0.0000, 0.0000, 0.0000) 26 O 0.000641 3.074230 25.937694 ( 0.0000, 0.0000, 0.0000) 27 O 4.416527 4.641840 24.704685 ( 0.0000, 0.0000, 0.0000) 28 O 1.977373 4.642864 24.700474 ( 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 3.196974 6.217390 20.170090 ( 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 -0.002093 6.231407 23.413080 ( 0.0000, 0.0000, 0.0000) 38 O 3.198013 6.214588 22.781357 ( 0.0000, 0.0000, 0.0000) 39 O 1.265317 7.750380 21.409359 ( 0.0000, 0.0000, 0.0000) 40 O 5.130026 7.750224 21.408673 ( 0.0000, 0.0000, 0.0000) 41 O 0.001799 6.193973 25.802236 ( 0.0000, 0.0000, 0.0000) 42 O 4.412094 7.769675 24.724985 ( 0.0000, 0.0000, 0.0000) 43 O 1.981366 7.769399 24.723310 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000015 -0.027538 21.436624 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197756 1.551830 21.475355 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196458 0.009341 24.859256 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000648 1.602045 24.694558 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000134 3.129418 21.414679 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197710 4.680424 21.477846 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196808 3.103398 24.871003 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000591 4.591571 24.751686 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197714 7.754158 21.477994 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000901 7.775021 24.742744 ( 0.0000, 0.0000, 0.0000) 69 O 3.196973 6.179420 26.627555 ( 0.0000, 0.0000, 0.0000) 70 O 3.191427 3.015719 26.564332 ( 0.0000, 0.0000, 0.0000) 71 O 3.197332 0.103244 26.556813 ( 0.0000, 0.0000, 0.0000) 72 O 1.963742 1.564299 24.586500 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196906 6.213497 24.933584 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000103 6.216257 21.483684 ( 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 20:23:03 -2.37 +inf -536.757940 3 1 iter: 2 20:24:04 -1.91 -2.34 -578.332886 4 1 iter: 3 20:25:05 -2.08 -1.36 -536.459046 4 1 iter: 4 20:26:06 -2.95 -2.71 -536.403428 3 1 iter: 5 20:27:07 -3.59 -2.97 -536.376865 3 1 iter: 6 20:28:08 -4.18 -3.09 -536.363685 3 1 iter: 7 20:29:09 -4.59 -3.21 -536.361371 2 1 iter: 8 20:30:10 -4.92 -3.18 -536.364818 2 1 iter: 9 20:31:06 -5.24 -2.99 -536.361157 2 1 iter: 10 20:32:05 -4.92 -3.18 -536.378053 3 1 iter: 11 20:33:06 -5.07 -3.22 -536.365330 3 1 iter: 12 20:34:07 -5.38 -3.62 -536.364145 2 1 iter: 13 20:35:09 -5.38 -3.59 -536.366458 2 1 iter: 14 20:36:10 -5.44 -3.61 -536.362514 2 1 iter: 15 20:37:11 -5.53 -3.90 -536.360621 2 1 iter: 16 20:38:12 -6.20 -3.75 -536.363784 2 1 iter: 17 20:39:13 -6.35 -3.99 -536.362455 2 1 iter: 18 20:40:14 -6.54 -4.07 -536.361351 2 1 iter: 19 20:41:15 -6.75 -3.86 -536.362374 2 1 iter: 20 20:42:17 -6.90 -4.15 -536.362539 2 1 iter: 21 20:43:18 -7.10 -4.23 -536.361855 2 1 iter: 22 20:44:19 -7.07 -4.11 -536.362358 2 1 iter: 23 20:45:20 -7.34 -4.13 -536.362546 2 1 iter: 24 20:46:21 -7.46 -4.37 -536.362254 2 1 Converged after 24 iterations. Dipole moment: (-59.792262, -47.663220, -0.382852) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +398.902801 Potential: -569.277337 External: +0.000000 XC: -389.447696 Entropy (-ST): -1.877666 Local: +24.398811 -------------------------- Free energy: -537.301087 Extrapolated: -536.362254 Dipole-layer corrected work functions: 5.686918, 6.848458 eV Fermi level: -6.26769 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.33547 0.44217 0 342 -6.29713 0.38205 0 343 -6.25316 0.30916 0 344 -6.20551 0.23292 1 341 -6.33644 0.44361 1 342 -6.29505 0.37865 1 343 -6.26840 0.33451 1 344 -6.24498 0.29564 No gap Forces in eV/Ang: 0 O -0.00000 0.03933 -0.37730 1 O -0.00004 0.00490 0.52184 2 O -0.46145 -0.00015 -0.67264 3 O 0.46144 -0.00014 -0.67262 4 O -0.00092 0.04267 -0.02981 5 O 0.00075 -0.09837 0.49457 6 O -0.05656 0.00217 0.00521 7 O 0.05658 0.00219 0.00540 8 O -0.00481 0.03282 0.05256 9 O 0.00305 -0.02759 0.04081 10 O 0.00158 -0.00220 -0.06311 11 O -0.00004 -0.00171 -0.05916 12 O 0.00045 -0.06198 0.00565 13 O -0.04955 0.02812 0.03857 14 O -0.00003 -0.04263 -0.37853 15 O 0.00007 -0.00292 0.52305 16 O -0.45335 0.00069 -0.66576 17 O 0.45331 0.00071 -0.66574 18 O -0.00155 -0.02984 -0.02430 19 O 0.00113 0.04314 0.39586 20 O -0.00687 -0.00062 -0.04723 21 O 0.00683 -0.00134 -0.04778 22 O 0.01170 0.03167 0.02696 23 O 0.00183 -0.00134 -0.02718 24 O -0.06459 0.03635 0.00768 25 O 0.06147 0.03176 0.00784 26 O -0.00076 0.06452 0.07813 27 O 0.18567 0.06515 -0.00864 28 O -0.17754 0.05988 0.00669 29 O -0.00002 -0.00588 -0.31947 30 O 0.00039 -0.00052 0.53163 31 O -0.45420 -0.00072 -0.66599 32 O 0.45421 -0.00073 -0.66590 33 O 0.00173 -0.00553 0.01047 34 O 0.00057 0.01071 0.28968 35 O -0.00399 -0.00391 -0.05478 36 O 0.00379 -0.00326 -0.05531 37 O -0.00241 -0.02458 -0.03477 38 O -0.00161 -0.00505 -0.08803 39 O -0.07330 -0.03064 0.00748 40 O 0.07243 -0.02721 0.00908 41 O -0.00874 -0.06477 -0.08024 42 O 0.09282 -0.02299 -0.00040 43 O -0.07998 -0.01738 0.01149 44 O -0.00003 0.00723 1.39863 45 O 0.00009 -0.00738 1.39500 46 O -0.00005 -0.00021 1.41539 47 Ru 0.00001 0.00938 1.69619 48 Ru -0.00005 0.00349 -2.33158 49 Ru 0.00022 -0.04108 0.54948 50 Ru -0.00029 -0.03054 -0.30835 51 Ru -0.00083 -0.02116 -0.00904 52 Ru -0.00053 -0.01950 -0.05411 53 Ru 0.00240 -0.07423 -0.04603 54 Ru -0.00145 0.00770 -0.00122 55 Ru 0.00001 -0.00908 1.69602 56 Ru -0.00011 -0.02503 -2.36727 57 Ru 0.00007 0.02613 0.57032 58 Ru -0.00024 0.15231 -0.37778 59 Ru -0.00174 0.02507 -0.02358 60 Ru -0.00057 -0.08801 0.01084 61 Ru 0.00037 -0.05495 -0.01183 62 Ru -0.00088 0.04620 -0.05816 63 Ru 0.00006 0.00096 1.66129 64 Ru 0.00001 0.02266 -2.37203 65 Ru -0.00157 0.00664 0.37374 66 Ru -0.00005 -0.09703 -0.34693 67 Ru 0.00086 0.06371 0.00412 68 Ru 0.00202 -0.08587 -0.08141 69 O -0.00469 0.03484 0.12892 70 O -0.01119 -0.04172 0.01844 71 O -0.00340 -0.01450 -0.02071 72 O 0.04630 0.02644 0.04047 73 Ru -0.00134 0.01531 -0.29650 74 Ti 0.00058 -0.00737 0.00269 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197652 -0.006915 20.198343 ( 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 -0.000621 -0.072121 23.391849 ( 0.0000, 0.0000, 0.0000) 9 O 3.197620 -0.021942 22.734474 ( 0.0000, 0.0000, 0.0000) 10 O 1.227838 1.546826 21.439134 ( 0.0000, 0.0000, 0.0000) 11 O 5.167415 1.546575 21.438628 ( 0.0000, 0.0000, 0.0000) 12 O -0.000124 0.039445 25.786201 ( 0.0000, 0.0000, 0.0000) 13 O 4.429521 1.565115 24.590609 ( 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 3.197779 3.112650 20.203820 ( 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 -0.001697 3.135806 23.365013 ( 0.0000, 0.0000, 0.0000) 23 O 3.198261 3.124909 22.720837 ( 0.0000, 0.0000, 0.0000) 24 O 1.261710 4.685561 21.410374 ( 0.0000, 0.0000, 0.0000) 25 O 5.133621 4.685830 21.409644 ( 0.0000, 0.0000, 0.0000) 26 O 0.000640 3.075845 25.938888 ( 0.0000, 0.0000, 0.0000) 27 O 4.418817 4.643997 24.703729 ( 0.0000, 0.0000, 0.0000) 28 O 1.975211 4.644959 24.699929 ( 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 3.196998 6.217185 20.169842 ( 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 -0.002204 6.230717 23.412266 ( 0.0000, 0.0000, 0.0000) 38 O 3.198001 6.214298 22.779183 ( 0.0000, 0.0000, 0.0000) 39 O 1.265056 7.749436 21.409854 ( 0.0000, 0.0000, 0.0000) 40 O 5.130284 7.749402 21.409165 ( 0.0000, 0.0000, 0.0000) 41 O 0.001677 6.192756 25.799225 ( 0.0000, 0.0000, 0.0000) 42 O 4.413269 7.767989 24.723746 ( 0.0000, 0.0000, 0.0000) 43 O 1.980442 7.767748 24.722338 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000006 -0.028485 21.436803 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197745 1.551399 21.474052 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196460 0.005840 24.859999 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000660 1.602701 24.696039 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000169 3.130124 21.414328 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197720 4.679956 21.478241 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196814 3.105187 24.872022 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000544 4.590915 24.749778 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197743 7.754138 21.478140 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000867 7.774164 24.740972 ( 0.0000, 0.0000, 0.0000) 69 O 3.196751 6.180024 26.625141 ( 0.0000, 0.0000, 0.0000) 70 O 3.191317 3.014342 26.565003 ( 0.0000, 0.0000, 0.0000) 71 O 3.197215 0.103099 26.557022 ( 0.0000, 0.0000, 0.0000) 72 O 1.964428 1.564543 24.586945 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196911 6.213184 24.928219 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000093 6.215820 21.485102 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:48:39 -3.09 +inf -537.158918 3 1 iter: 2 20:49:40 -1.66 -2.18 -611.061595 33 1 iter: 3 20:50:42 -1.85 -1.27 -536.452044 36 1 iter: 4 20:51:42 -2.76 -2.68 -536.393045 3 1 iter: 5 20:52:43 -3.30 -2.90 -536.370746 3 1 iter: 6 20:53:43 -3.80 -2.98 -536.370481 3 1 iter: 7 20:54:38 -3.88 -3.09 -536.373975 3 1 iter: 8 20:55:39 -4.47 -3.36 -536.373194 2 1 iter: 9 20:56:39 -4.99 -3.52 -536.366297 2 1 iter: 10 20:57:41 -5.27 -3.70 -536.368234 2 1 iter: 11 20:58:42 -5.41 -3.95 -536.368184 2 1 iter: 12 20:59:43 -5.78 -3.93 -536.366035 2 1 iter: 13 21:00:44 -5.92 -3.78 -536.366759 2 1 iter: 14 21:01:45 -6.15 -4.24 -536.367751 2 1 iter: 15 21:02:46 -6.43 -4.20 -536.366961 2 1 iter: 16 21:03:47 -6.56 -4.35 -536.366971 2 1 iter: 17 21:04:49 -6.86 -4.56 -536.367160 2 1 iter: 18 21:05:50 -7.08 -4.49 -536.366330 2 1 iter: 19 21:06:51 -7.25 -4.21 -536.366853 2 1 iter: 20 21:07:52 -7.55 -4.68 -536.367184 2 1 Converged after 20 iterations. Dipole moment: (-59.789026, -47.462786, -0.385091) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +398.810469 Potential: -569.180950 External: +0.000000 XC: -389.455591 Entropy (-ST): -1.875547 Local: +24.396663 -------------------------- Free energy: -537.304957 Extrapolated: -536.367184 Dipole-layer corrected work functions: 5.685771, 6.854104 eV Fermi level: -6.26994 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.33778 0.44226 0 342 -6.30027 0.38351 0 343 -6.25462 0.30785 0 344 -6.20743 0.23241 1 341 -6.33872 0.44365 1 342 -6.29733 0.37870 1 343 -6.27042 0.33414 1 344 -6.24615 0.29388 No gap Forces in eV/Ang: 0 O -0.00002 0.04078 -0.38256 1 O -0.00004 0.00482 0.51739 2 O -0.46116 -0.00015 -0.67192 3 O 0.46116 -0.00014 -0.67188 4 O -0.00073 0.02063 -0.03052 5 O 0.00080 -0.10760 0.48683 6 O -0.05553 0.00241 0.00089 7 O 0.05554 0.00239 0.00095 8 O -0.00302 0.03774 0.02521 9 O 0.00155 -0.00769 -0.00306 10 O 0.01575 -0.00521 -0.04670 11 O -0.01442 -0.00463 -0.04341 12 O 0.00031 -0.03152 0.02400 13 O -0.02732 0.01546 0.04479 14 O -0.00004 -0.04399 -0.38378 15 O 0.00010 -0.00239 0.51822 16 O -0.45295 0.00073 -0.66478 17 O 0.45292 0.00075 -0.66475 18 O -0.00128 -0.01116 -0.02430 19 O 0.00092 0.05281 0.38913 20 O -0.00722 -0.00071 -0.04883 21 O 0.00718 -0.00133 -0.04942 22 O 0.00950 0.01552 0.00442 23 O 0.00144 -0.02152 -0.05081 24 O -0.04808 0.01825 0.01535 25 O 0.04509 0.01518 0.01400 26 O -0.00193 0.03059 0.07348 27 O 0.09750 -0.00108 -0.03073 28 O -0.09789 -0.00020 -0.02121 29 O -0.00002 -0.00596 -0.32617 30 O 0.00039 -0.00051 0.52712 31 O -0.45379 -0.00078 -0.66504 32 O 0.45381 -0.00079 -0.66497 33 O 0.00164 -0.00607 0.00235 34 O 0.00046 0.01093 0.27404 35 O -0.00437 -0.00423 -0.05637 36 O 0.00418 -0.00365 -0.05690 37 O -0.00170 -0.01214 -0.04655 38 O -0.00041 -0.00699 -0.02585 39 O -0.05270 -0.01557 0.01641 40 O 0.05212 -0.01309 0.01605 41 O -0.00994 -0.05117 -0.04615 42 O 0.05676 -0.00258 -0.02124 43 O -0.05054 -0.00017 -0.01430 44 O -0.00003 0.00700 1.40233 45 O 0.00009 -0.00709 1.39851 46 O -0.00002 -0.00028 1.41893 47 Ru 0.00001 0.00920 1.69323 48 Ru -0.00006 0.00350 -2.33290 49 Ru 0.00015 -0.04101 0.53843 50 Ru -0.00020 -0.03229 -0.31473 51 Ru -0.00056 0.00822 -0.00955 52 Ru -0.00069 -0.01959 -0.02495 53 Ru 0.00457 0.00554 -0.07097 54 Ru -0.00148 -0.00159 -0.00700 55 Ru 0.00001 -0.00901 1.69289 56 Ru -0.00014 -0.02465 -2.36874 57 Ru -0.00002 0.02524 0.56179 58 Ru -0.00021 0.15847 -0.38284 59 Ru -0.00050 0.00288 -0.01890 60 Ru -0.00116 -0.10698 -0.03333 61 Ru 0.00165 -0.07797 -0.02893 62 Ru -0.00126 0.04912 -0.02492 63 Ru 0.00006 0.00103 1.65845 64 Ru -0.00001 0.02212 -2.37373 65 Ru -0.00160 0.00673 0.37714 66 Ru -0.00006 -0.10181 -0.35081 67 Ru 0.00006 0.09270 -0.03241 68 Ru 0.00245 -0.06866 -0.06586 69 O -0.00424 0.02665 -0.00057 70 O -0.01055 -0.01775 0.01829 71 O -0.00331 -0.02289 -0.01024 72 O 0.02567 0.01244 0.04577 73 Ru -0.00012 0.00532 -0.13741 74 Ti 0.00031 -0.00293 -0.02392 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197560 -0.007119 20.196164 ( 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 -0.000650 -0.066150 23.395343 ( 0.0000, 0.0000, 0.0000) 9 O 3.197656 -0.019900 22.729762 ( 0.0000, 0.0000, 0.0000) 10 O 1.226809 1.546167 21.435647 ( 0.0000, 0.0000, 0.0000) 11 O 5.168449 1.545833 21.435170 ( 0.0000, 0.0000, 0.0000) 12 O -0.000221 0.035491 25.785199 ( 0.0000, 0.0000, 0.0000) 13 O 4.427660 1.565064 24.592485 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197697 3.112924 20.201993 ( 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 -0.001108 3.133038 23.365409 ( 0.0000, 0.0000, 0.0000) 23 O 3.198377 3.120371 22.714741 ( 0.0000, 0.0000, 0.0000) 24 O 1.260364 4.688051 21.414784 ( 0.0000, 0.0000, 0.0000) 25 O 5.134969 4.688174 21.413588 ( 0.0000, 0.0000, 0.0000) 26 O 0.000611 3.077519 25.944383 ( 0.0000, 0.0000, 0.0000) 27 O 4.424202 4.642441 24.694228 ( 0.0000, 0.0000, 0.0000) 28 O 1.970112 4.643540 24.691657 ( 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 3.196960 6.216488 20.167068 ( 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 -0.002660 6.229524 23.410480 ( 0.0000, 0.0000, 0.0000) 38 O 3.198193 6.213317 22.782218 ( 0.0000, 0.0000, 0.0000) 39 O 1.263860 7.747467 21.413106 ( 0.0000, 0.0000, 0.0000) 40 O 5.131541 7.747666 21.412181 ( 0.0000, 0.0000, 0.0000) 41 O 0.001334 6.189023 25.791269 ( 0.0000, 0.0000, 0.0000) 42 O 4.415920 7.769528 24.713799 ( 0.0000, 0.0000, 0.0000) 43 O 1.978241 7.769113 24.712991 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000029 -0.029933 21.437603 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197696 1.550374 21.471043 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196493 0.001220 24.862854 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000678 1.603967 24.698917 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000193 3.130741 21.413737 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197789 4.677804 21.478286 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196951 3.105951 24.875074 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000421 4.587504 24.745653 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197815 7.754887 21.477600 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000818 7.772586 24.735737 ( 0.0000, 0.0000, 0.0000) 69 O 3.196531 6.181100 26.604639 ( 0.0000, 0.0000, 0.0000) 70 O 3.191176 3.014003 26.567938 ( 0.0000, 0.0000, 0.0000) 71 O 3.196764 0.100496 26.559923 ( 0.0000, 0.0000, 0.0000) 72 O 1.966224 1.564768 24.588826 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196951 6.212816 24.901843 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000055 6.214912 21.487825 ( 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 21:10:10 -2.11 +inf -536.448202 3 1 iter: 2 21:11:11 -2.59 -2.78 -541.404339 3 1 iter: 3 21:12:12 -2.88 -1.69 -536.448817 3 1 iter: 4 21:13:13 -3.83 -2.76 -536.403107 2 1 iter: 5 21:14:14 -4.32 -3.08 -536.403316 3 1 iter: 6 21:15:15 -4.70 -3.01 -536.380945 3 1 iter: 7 21:16:16 -5.07 -3.25 -536.372994 3 1 iter: 8 21:17:17 -5.67 -3.22 -536.373777 3 1 iter: 9 21:18:18 -5.45 -3.25 -536.378857 2 1 iter: 10 21:19:20 -5.40 -3.50 -536.380638 2 1 iter: 11 21:20:21 -5.22 -3.45 -536.373304 2 1 iter: 12 21:21:18 -5.34 -3.53 -536.376624 2 1 iter: 13 21:22:16 -5.65 -3.93 -536.374568 2 1 iter: 14 21:23:17 -5.97 -3.87 -536.373753 2 1 iter: 15 21:24:18 -6.51 -3.87 -536.375544 2 1 iter: 16 21:25:19 -6.96 -4.29 -536.375119 2 1 iter: 17 21:26:20 -7.31 -4.28 -536.374923 2 1 iter: 18 21:27:21 -6.83 -4.22 -536.376473 2 1 iter: 19 21:28:22 -7.07 -4.02 -536.375863 2 1 iter: 20 21:29:29 -7.46 -4.43 -536.375617 2 1 Converged after 20 iterations. Dipole moment: (-59.773714, -47.444925, -0.390085) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +399.151670 Potential: -569.472129 External: +0.000000 XC: -389.531030 Entropy (-ST): -1.870705 Local: +24.411225 -------------------------- Free energy: -537.310969 Extrapolated: -536.375617 Dipole-layer corrected work functions: 5.685238, 6.868721 eV Fermi level: -6.27698 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.34345 0.44022 0 342 -6.31405 0.39442 0 343 -6.26190 0.30825 0 344 -6.21242 0.22932 1 341 -6.34641 0.44461 1 342 -6.30446 0.37885 1 343 -6.27706 0.33347 1 344 -6.25165 0.29134 No gap Forces in eV/Ang: 0 O -0.00006 0.04168 -0.38003 1 O 0.00001 0.00623 0.51675 2 O -0.46110 -0.00018 -0.67172 3 O 0.46108 -0.00016 -0.67168 4 O 0.00037 0.01137 -0.01585 5 O 0.00112 -0.12282 0.49043 6 O -0.05558 0.00251 0.00313 7 O 0.05550 0.00248 0.00302 8 O -0.00182 -0.00217 -0.03878 9 O 0.00151 -0.00660 0.03748 10 O 0.02545 -0.00577 -0.01850 11 O -0.02455 -0.00394 -0.01589 12 O 0.00149 0.01332 0.01505 13 O 0.01408 0.00408 0.05500 14 O -0.00004 -0.04552 -0.38108 15 O 0.00014 -0.00289 0.51787 16 O -0.45276 0.00090 -0.66496 17 O 0.45277 0.00090 -0.66492 18 O -0.00081 -0.01345 -0.01657 19 O 0.00070 0.06603 0.39020 20 O -0.00489 -0.00200 -0.05198 21 O 0.00480 -0.00256 -0.05266 22 O 0.00362 0.00256 -0.04431 23 O 0.00036 0.00451 -0.00986 24 O -0.01192 -0.01143 0.00366 25 O 0.00774 -0.01490 0.00391 26 O -0.00255 0.00375 0.03114 27 O -0.02866 -0.03538 -0.02008 28 O 0.02620 -0.04301 -0.03181 29 O -0.00002 -0.00586 -0.32478 30 O 0.00041 -0.00024 0.52666 31 O -0.45371 -0.00096 -0.66534 32 O 0.45375 -0.00096 -0.66525 33 O 0.00378 -0.00248 0.05888 34 O 0.00058 0.01078 0.26754 35 O -0.00245 -0.00388 -0.05861 36 O 0.00220 -0.00337 -0.05931 37 O 0.00185 -0.01527 -0.01657 38 O -0.00229 0.00140 -0.09565 39 O -0.01350 0.00725 0.01349 40 O 0.01168 0.00882 0.01275 41 O -0.01083 -0.02166 -0.00287 42 O 0.00286 -0.01044 -0.01107 43 O -0.01326 -0.00938 -0.01718 44 O -0.00002 0.00693 1.40314 45 O 0.00010 -0.00700 1.39921 46 O -0.00001 -0.00022 1.42127 47 Ru 0.00001 0.00908 1.69271 48 Ru -0.00009 0.00351 -2.33051 49 Ru 0.00001 -0.04712 0.52619 50 Ru 0.00004 -0.03504 -0.30838 51 Ru -0.00111 0.04662 -0.01287 52 Ru -0.00021 -0.01475 -0.03068 53 Ru 0.00589 0.11078 -0.07274 54 Ru -0.00016 -0.00228 0.01337 55 Ru 0.00000 -0.00904 1.69213 56 Ru -0.00019 -0.02731 -2.36762 57 Ru -0.00019 0.03109 0.55249 58 Ru -0.00015 0.16871 -0.37666 59 Ru 0.00110 -0.02743 -0.01862 60 Ru -0.00181 -0.07253 -0.08797 61 Ru -0.00089 -0.10690 -0.02172 62 Ru -0.00124 0.02844 0.02751 63 Ru 0.00006 0.00105 1.65836 64 Ru -0.00006 0.02438 -2.37290 65 Ru -0.00168 0.00482 0.36989 66 Ru -0.00007 -0.10845 -0.34215 67 Ru -0.00011 0.06157 -0.07516 68 Ru 0.00251 -0.01173 -0.02993 69 O -0.00169 0.01762 -0.13954 70 O -0.00902 0.01132 -0.02792 71 O -0.00284 -0.02217 -0.06604 72 O -0.01139 -0.00263 0.05703 73 Ru 0.00246 -0.01022 0.06359 74 Ti 0.00024 -0.00088 -0.07359 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197525 -0.007065 20.194841 ( 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 -0.000628 -0.063900 23.395557 ( 0.0000, 0.0000, 0.0000) 9 O 3.197620 -0.019216 22.729091 ( 0.0000, 0.0000, 0.0000) 10 O 1.227217 1.545887 21.434417 ( 0.0000, 0.0000, 0.0000) 11 O 5.168021 1.545555 21.433984 ( 0.0000, 0.0000, 0.0000) 12 O -0.000272 0.034899 25.785208 ( 0.0000, 0.0000, 0.0000) 13 O 4.427416 1.565070 24.593809 ( 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 3.197654 3.112788 20.200672 ( 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 -0.000861 3.131921 23.364569 ( 0.0000, 0.0000, 0.0000) 23 O 3.198343 3.119072 22.713180 ( 0.0000, 0.0000, 0.0000) 24 O 1.259611 4.687879 21.416095 ( 0.0000, 0.0000, 0.0000) 25 O 5.135681 4.687931 21.414768 ( 0.0000, 0.0000, 0.0000) 26 O 0.000522 3.077725 25.946487 ( 0.0000, 0.0000, 0.0000) 27 O 4.424802 4.641367 24.691400 ( 0.0000, 0.0000, 0.0000) 28 O 1.969684 4.642420 24.689061 ( 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 3.197025 6.216290 20.167201 ( 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 -0.002694 6.229295 23.409514 ( 0.0000, 0.0000, 0.0000) 38 O 3.198254 6.213171 22.778250 ( 0.0000, 0.0000, 0.0000) 39 O 1.263114 7.747702 21.414233 ( 0.0000, 0.0000, 0.0000) 40 O 5.132282 7.747979 21.413227 ( 0.0000, 0.0000, 0.0000) 41 O 0.001017 6.187690 25.788465 ( 0.0000, 0.0000, 0.0000) 42 O 4.416190 7.769835 24.710846 ( 0.0000, 0.0000, 0.0000) 43 O 1.977916 7.769364 24.710120 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000014 -0.029184 21.437482 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197641 1.549926 21.469719 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196590 0.002066 24.862897 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000640 1.604281 24.699782 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000188 3.130150 21.413185 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197785 4.675841 21.476459 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196998 3.104032 24.875682 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000381 4.586820 24.744727 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197828 7.756357 21.475837 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000769 7.772082 24.733386 ( 0.0000, 0.0000, 0.0000) 69 O 3.196365 6.181748 26.601766 ( 0.0000, 0.0000, 0.0000) 70 O 3.191041 3.013177 26.568518 ( 0.0000, 0.0000, 0.0000) 71 O 3.196600 0.100603 26.560122 ( 0.0000, 0.0000, 0.0000) 72 O 1.966541 1.564727 24.590245 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196998 6.212613 24.898785 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000037 6.214728 21.486971 ( 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 21:31:47 -3.27 +inf -536.674053 2 1 iter: 2 21:32:48 -1.82 -2.28 -580.372901 4 1 iter: 3 21:33:49 -2.07 -1.33 -537.143281 4 1 iter: 4 21:34:50 -2.73 -2.22 -536.511973 3 1 iter: 5 21:35:51 -3.24 -2.64 -536.454912 3 1 iter: 6 21:36:52 -3.58 -2.73 -536.394560 3 1 iter: 7 21:37:53 -3.88 -3.26 -536.373822 3 1 iter: 8 21:38:55 -4.73 -3.44 -536.385583 3 1 iter: 9 21:39:55 -4.88 -3.42 -536.377770 2 1 iter: 10 21:40:57 -5.28 -3.96 -536.378929 2 1 iter: 11 21:41:57 -5.59 -3.96 -536.378700 2 1 iter: 12 21:42:58 -5.83 -3.91 -536.378076 2 1 iter: 13 21:43:59 -6.04 -4.19 -536.377652 2 1 iter: 14 21:45:00 -6.22 -4.37 -536.377943 2 1 iter: 15 21:46:01 -6.37 -4.35 -536.376273 2 1 iter: 16 21:47:02 -6.87 -4.11 -536.377140 2 1 iter: 17 21:48:02 -7.14 -4.46 -536.377119 2 1 iter: 18 21:48:58 -7.31 -4.56 -536.377039 2 1 iter: 19 21:49:58 -7.45 -4.44 -536.377176 2 1 Converged after 19 iterations. Dipole moment: (-59.766395, -47.767398, -0.389886) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +399.342149 Potential: -569.632880 External: +0.000000 XC: -389.563995 Entropy (-ST): -1.871974 Local: +24.413537 -------------------------- Free energy: -537.313163 Extrapolated: -536.377176 Dipole-layer corrected work functions: 5.686029, 6.868908 eV Fermi level: -6.27747 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.34328 0.43923 0 342 -6.31437 0.39415 0 343 -6.26309 0.30942 0 344 -6.21247 0.22866 1 341 -6.34721 0.44507 1 342 -6.30505 0.37902 1 343 -6.27782 0.33392 1 344 -6.25217 0.29139 No gap Forces in eV/Ang: 0 O -0.00008 0.04216 -0.37979 1 O 0.00003 0.00546 0.51480 2 O -0.46121 -0.00013 -0.67143 3 O 0.46117 -0.00012 -0.67141 4 O 0.00057 0.01182 -0.02472 5 O 0.00120 -0.12575 0.48695 6 O -0.05454 0.00248 0.00174 7 O 0.05442 0.00245 0.00154 8 O -0.00190 -0.00987 -0.03598 9 O 0.00149 0.00453 0.02545 10 O 0.01778 -0.00513 -0.01811 11 O -0.01703 -0.00303 -0.01618 12 O 0.00152 0.00379 0.00510 13 O 0.02404 0.00482 0.05445 14 O -0.00003 -0.04596 -0.38107 15 O 0.00016 -0.00177 0.51568 16 O -0.45293 0.00087 -0.66457 17 O 0.45294 0.00086 -0.66454 18 O -0.00070 -0.01484 -0.03256 19 O 0.00069 0.06791 0.38843 20 O -0.00501 -0.00102 -0.05188 21 O 0.00489 -0.00144 -0.05246 22 O 0.00240 -0.00444 -0.02622 23 O 0.00024 -0.00278 -0.01583 24 O -0.00367 -0.00782 -0.00189 25 O -0.00036 -0.01165 -0.00166 26 O -0.00251 0.01057 0.01799 27 O -0.03718 -0.04345 -0.02912 28 O 0.03404 -0.04739 -0.03875 29 O -0.00000 -0.00605 -0.32441 30 O 0.00037 -0.00042 0.52211 31 O -0.45392 -0.00099 -0.66499 32 O 0.45397 -0.00099 -0.66490 33 O 0.00322 -0.00142 0.05208 34 O 0.00066 0.01079 0.26538 35 O -0.00254 -0.00510 -0.05835 36 O 0.00229 -0.00471 -0.05897 37 O 0.00228 -0.01340 -0.01699 38 O -0.00119 -0.00848 -0.03063 39 O -0.00641 0.00818 0.00922 40 O 0.00415 0.01012 0.00823 41 O -0.00967 -0.01312 0.00211 42 O 0.00284 -0.00559 -0.01070 43 O -0.00955 -0.00472 -0.01673 44 O -0.00001 0.00686 1.39537 45 O 0.00010 -0.00685 1.39140 46 O -0.00001 -0.00030 1.41239 47 Ru 0.00001 0.00919 1.69567 48 Ru -0.00011 0.00378 -2.33848 49 Ru -0.00005 -0.04423 0.51323 50 Ru 0.00014 -0.03585 -0.31441 51 Ru -0.00121 0.03916 -0.01478 52 Ru 0.00026 -0.00949 -0.01603 53 Ru 0.00363 0.06737 -0.07985 54 Ru 0.00076 0.00275 -0.00142 55 Ru 0.00000 -0.00910 1.69508 56 Ru -0.00020 -0.02714 -2.37331 57 Ru -0.00025 0.02799 0.53980 58 Ru -0.00012 0.16826 -0.38271 59 Ru 0.00096 -0.02788 -0.01628 60 Ru -0.00183 -0.05911 -0.07336 61 Ru -0.00107 -0.05482 -0.03026 62 Ru -0.00073 0.01114 0.02146 63 Ru 0.00006 0.00099 1.66087 64 Ru -0.00007 0.02392 -2.37879 65 Ru -0.00157 0.00494 0.36982 66 Ru -0.00006 -0.10708 -0.34677 67 Ru -0.00054 0.05524 -0.05974 68 Ru 0.00047 0.00920 -0.01395 69 O -0.00097 0.01604 -0.14830 70 O -0.00790 0.02954 -0.02255 71 O -0.00305 -0.03646 -0.06470 72 O -0.02142 -0.00017 0.05645 73 Ru 0.00112 -0.01591 0.04948 74 Ti 0.00003 0.00059 -0.06861 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197343 -0.007432 20.188203 ( 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 -0.000620 -0.050733 23.397538 ( 0.0000, 0.0000, 0.0000) 9 O 3.197481 -0.014314 22.722532 ( 0.0000, 0.0000, 0.0000) 10 O 1.229392 1.543847 21.427037 ( 0.0000, 0.0000, 0.0000) 11 O 5.165851 1.543538 21.426798 ( 0.0000, 0.0000, 0.0000) 12 O -0.000510 0.030664 25.785580 ( 0.0000, 0.0000, 0.0000) 13 O 4.425951 1.565284 24.603033 ( 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 3.197430 3.112669 20.193600 ( 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 0.000632 3.124444 23.360005 ( 0.0000, 0.0000, 0.0000) 23 O 3.198319 3.109867 22.700657 ( 0.0000, 0.0000, 0.0000) 24 O 1.255096 4.687990 21.425351 ( 0.0000, 0.0000, 0.0000) 25 O 5.139923 4.687545 21.423065 ( 0.0000, 0.0000, 0.0000) 26 O 0.000063 3.079425 25.960484 ( 0.0000, 0.0000, 0.0000) 27 O 4.430409 4.631472 24.668695 ( 0.0000, 0.0000, 0.0000) 28 O 1.965017 4.632255 24.667834 ( 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 3.197340 6.214907 20.167262 ( 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 -0.003156 6.226964 23.404543 ( 0.0000, 0.0000, 0.0000) 38 O 3.198668 6.211462 22.767180 ( 0.0000, 0.0000, 0.0000) 39 O 1.258639 7.747543 21.422248 ( 0.0000, 0.0000, 0.0000) 40 O 5.136712 7.748345 21.420624 ( 0.0000, 0.0000, 0.0000) 41 O -0.000843 6.178864 25.771235 ( 0.0000, 0.0000, 0.0000) 42 O 4.419617 7.774847 24.688269 ( 0.0000, 0.0000, 0.0000) 43 O 1.974247 7.773983 24.688017 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000065 -0.025628 21.437164 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197399 1.547166 21.461192 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197097 0.005797 24.862885 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000450 1.606565 24.704866 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000128 3.126763 21.410032 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197781 4.664599 21.466649 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197243 3.093399 24.879608 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000152 4.580734 24.739044 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197923 7.764217 21.466346 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000566 7.769897 24.719509 ( 0.0000, 0.0000, 0.0000) 69 O 3.195737 6.185516 26.563651 ( 0.0000, 0.0000, 0.0000) 70 O 3.190173 3.012611 26.572439 ( 0.0000, 0.0000, 0.0000) 71 O 3.195422 0.096388 26.561122 ( 0.0000, 0.0000, 0.0000) 72 O 1.968369 1.564734 24.599829 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197251 6.211235 24.858810 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000071 6.213409 21.482590 ( 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 21:52:16 -1.58 +inf -539.015976 3 1 iter: 2 21:53:17 -0.94 -1.93 -718.063724 35 1 iter: 3 21:54:18 -1.35 -1.05 -538.595520 37 1 iter: 4 21:55:19 -1.81 -1.88 -536.708360 3 1 iter: 5 21:56:20 -2.48 -2.44 -536.619007 2 1 iter: 6 21:57:21 -3.29 -2.48 -536.400347 3 1 iter: 7 21:58:22 -3.72 -2.78 -536.419878 3 1 iter: 8 21:59:24 -3.90 -2.69 -536.400878 3 1 iter: 9 22:00:24 -3.86 -2.68 -536.408063 3 1 iter: 10 22:01:25 -4.13 -3.00 -536.414046 3 1 iter: 11 22:02:26 -4.63 -2.91 -536.380509 3 1 iter: 12 22:03:27 -4.68 -3.23 -536.386237 2 1 iter: 13 22:04:28 -4.49 -3.24 -536.382050 3 1 iter: 14 22:05:29 -4.67 -3.41 -536.379887 3 1 iter: 15 22:06:29 -4.94 -3.56 -536.374726 2 1 iter: 16 22:07:31 -5.50 -3.32 -536.378788 2 1 iter: 17 22:08:32 -5.74 -3.85 -536.378153 2 1 iter: 18 22:09:33 -5.82 -3.94 -536.376313 2 1 iter: 19 22:10:34 -6.24 -3.85 -536.377128 2 1 iter: 20 22:11:36 -6.36 -3.87 -536.377838 2 1 iter: 21 22:12:36 -6.72 -4.16 -536.377752 2 1 iter: 22 22:13:37 -6.55 -4.21 -536.377541 2 1 iter: 23 22:14:38 -6.43 -4.18 -536.379544 2 1 iter: 24 22:15:35 -7.00 -4.01 -536.378655 2 1 iter: 25 22:16:32 -7.16 -4.20 -536.378611 2 1 iter: 26 22:17:33 -7.31 -4.46 -536.378388 2 1 iter: 27 22:18:34 -7.54 -4.61 -536.378599 2 1 Converged after 27 iterations. Dipole moment: (-59.704932, -49.333246, -0.395120) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +401.063929 Potential: -571.077479 External: +0.000000 XC: -389.863894 Entropy (-ST): -1.866539 Local: +24.432115 -------------------------- Free energy: -537.311868 Extrapolated: -536.378599 Dipole-layer corrected work functions: 5.685233, 6.883992 eV Fermi level: -6.28461 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.34736 0.43462 0 342 -6.32509 0.39988 0 343 -6.27203 0.31239 0 344 -6.21765 0.22572 1 341 -6.35402 0.44459 1 342 -6.31162 0.37807 1 343 -6.28673 0.33687 1 344 -6.25529 0.28480 No gap Forces in eV/Ang: 0 O -0.00015 0.04107 -0.37842 1 O 0.00011 0.00331 0.50608 2 O -0.45929 -0.00020 -0.67276 3 O 0.45928 -0.00017 -0.67273 4 O 0.00126 -0.00503 -0.02281 5 O 0.00154 -0.13944 0.48437 6 O -0.04791 0.00136 0.00063 7 O 0.04761 0.00128 0.00003 8 O -0.00240 -0.05916 -0.11901 9 O 0.00230 0.04229 0.03572 10 O -0.00727 0.00784 -0.01999 11 O 0.00621 0.01167 -0.02078 12 O 0.00294 0.01394 -0.05877 13 O 0.07397 -0.02322 -0.02191 14 O -0.00006 -0.04626 -0.38042 15 O 0.00024 0.00246 0.50585 16 O -0.45126 0.00092 -0.66590 17 O 0.45132 0.00084 -0.66585 18 O 0.00124 -0.04286 -0.03747 19 O 0.00047 0.07648 0.37762 20 O -0.00295 0.00264 -0.05224 21 O 0.00281 0.00264 -0.05274 22 O -0.00983 -0.05193 -0.02056 23 O -0.00267 0.02989 0.03723 24 O 0.10081 -0.04177 -0.08515 25 O -0.09593 -0.04282 -0.06799 26 O 0.00016 0.03117 -0.08072 27 O -0.22940 -0.03580 0.00680 28 O 0.21406 -0.03248 -0.00820 29 O 0.00001 -0.00559 -0.32323 30 O 0.00014 -0.00096 0.50381 31 O -0.45257 -0.00105 -0.66658 32 O 0.45266 -0.00099 -0.66651 33 O 0.00148 0.00532 0.08214 34 O 0.00078 0.01011 0.26172 35 O -0.00069 -0.01003 -0.05753 36 O 0.00046 -0.01004 -0.05815 37 O 0.00968 -0.02303 0.02696 38 O -0.00100 -0.01688 -0.09769 39 O 0.07357 0.04183 -0.03039 40 O -0.07503 0.03852 -0.02294 41 O 0.00082 0.10205 0.10815 42 O -0.07024 -0.01096 0.00511 43 O 0.07438 -0.00727 0.00193 44 O 0.00004 0.00543 1.40258 45 O 0.00013 -0.00570 1.39823 46 O 0.00002 0.00008 1.41685 47 Ru 0.00000 0.00909 1.69020 48 Ru -0.00024 0.00465 -2.34089 49 Ru -0.00027 -0.04296 0.45372 50 Ru 0.00067 -0.04090 -0.32586 51 Ru -0.00140 -0.02023 0.00571 52 Ru 0.00194 0.01140 0.04667 53 Ru -0.00827 -0.10655 -0.06267 54 Ru 0.00561 0.02927 0.04258 55 Ru -0.00002 -0.00913 1.68911 56 Ru -0.00027 -0.02841 -2.36416 57 Ru -0.00046 0.02462 0.48179 58 Ru -0.00021 0.16311 -0.40226 59 Ru 0.00030 -0.00038 0.02369 60 Ru -0.00135 0.08606 0.00520 61 Ru -0.00388 0.20580 -0.01114 62 Ru 0.00116 -0.07364 0.02558 63 Ru 0.00004 0.00103 1.65402 64 Ru -0.00014 0.02395 -2.37114 65 Ru -0.00055 0.00465 0.36289 66 Ru -0.00020 -0.09507 -0.35891 67 Ru -0.00179 -0.06446 0.02706 68 Ru -0.00544 0.07597 0.02377 69 O 0.00545 -0.02294 -0.13657 70 O 0.00573 0.08060 -0.06662 71 O -0.00294 -0.04855 -0.12023 72 O -0.07219 -0.02477 -0.00588 73 Ru -0.00235 -0.03269 0.14410 74 Ti -0.00163 0.01055 -0.03688 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197449 -0.007079 20.190972 ( 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 -0.000663 -0.057771 23.395066 ( 0.0000, 0.0000, 0.0000) 9 O 3.197570 -0.016473 22.726666 ( 0.0000, 0.0000, 0.0000) 10 O 1.228735 1.544825 21.430336 ( 0.0000, 0.0000, 0.0000) 11 O 5.166508 1.544565 21.430031 ( 0.0000, 0.0000, 0.0000) 12 O -0.000356 0.033169 25.785297 ( 0.0000, 0.0000, 0.0000) 13 O 4.427494 1.565154 24.599249 ( 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 3.197538 3.112200 20.196326 ( 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 -0.000126 3.127759 23.361560 ( 0.0000, 0.0000, 0.0000) 23 O 3.198299 3.114725 22.707063 ( 0.0000, 0.0000, 0.0000) 24 O 1.257798 4.687254 21.420088 ( 0.0000, 0.0000, 0.0000) 25 O 5.137324 4.686993 21.418405 ( 0.0000, 0.0000, 0.0000) 26 O 0.000239 3.078825 25.953418 ( 0.0000, 0.0000, 0.0000) 27 O 4.425510 4.635473 24.679729 ( 0.0000, 0.0000, 0.0000) 28 O 1.969340 4.636325 24.677861 ( 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 3.197255 6.215625 20.168761 ( 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 -0.002802 6.227833 23.406907 ( 0.0000, 0.0000, 0.0000) 38 O 3.198439 6.212137 22.770382 ( 0.0000, 0.0000, 0.0000) 39 O 1.261080 7.748226 21.418174 ( 0.0000, 0.0000, 0.0000) 40 O 5.134248 7.748769 21.416896 ( 0.0000, 0.0000, 0.0000) 41 O -0.000094 6.183687 25.780540 ( 0.0000, 0.0000, 0.0000) 42 O 4.417381 7.772224 24.699496 ( 0.0000, 0.0000, 0.0000) 43 O 1.976497 7.771599 24.698880 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000057 -0.026723 21.437045 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197525 1.548462 21.465397 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196857 0.004885 24.861007 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000485 1.605609 24.702441 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000142 3.127909 21.411433 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197743 4.669549 21.470157 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197081 3.098425 24.876896 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000272 4.583693 24.742388 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197854 7.761011 21.470082 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000690 7.771446 24.726144 ( 0.0000, 0.0000, 0.0000) 69 O 3.196046 6.183765 26.581746 ( 0.0000, 0.0000, 0.0000) 70 O 3.190509 3.013654 26.569769 ( 0.0000, 0.0000, 0.0000) 71 O 3.195945 0.097903 26.558872 ( 0.0000, 0.0000, 0.0000) 72 O 1.966713 1.564586 24.596018 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197130 6.211567 24.880554 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000009 6.214183 21.483156 ( 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 22:20:53 -2.11 +inf -537.499571 3 1 iter: 2 22:21:54 -1.18 -2.00 -672.376485 31 1 iter: 3 22:22:56 -1.49 -1.11 -539.608092 36 1 iter: 4 22:23:56 -1.92 -1.93 -536.640864 3 1 iter: 5 22:24:57 -2.47 -2.53 -536.673042 3 1 iter: 6 22:25:58 -2.82 -2.42 -536.446570 3 1 iter: 7 22:26:59 -2.92 -2.86 -536.419852 3 1 iter: 8 22:28:00 -3.57 -2.63 -536.384346 3 1 iter: 9 22:29:01 -3.85 -3.28 -536.382494 2 1 iter: 10 22:30:02 -4.08 -3.32 -536.379801 2 1 iter: 11 22:31:04 -4.38 -3.32 -536.400868 3 1 iter: 12 22:32:05 -4.67 -3.14 -536.392215 2 1 iter: 13 22:33:06 -4.89 -3.44 -536.399148 3 1 iter: 14 22:34:07 -5.02 -3.14 -536.390497 2 1 iter: 15 22:35:08 -5.01 -3.43 -536.381702 3 1 iter: 16 22:36:09 -5.55 -3.79 -536.385170 2 1 iter: 17 22:37:10 -5.64 -3.85 -536.383148 2 1 iter: 18 22:38:11 -5.95 -4.17 -536.383450 2 1 iter: 19 22:39:12 -6.25 -4.23 -536.384260 2 1 iter: 20 22:40:08 -6.41 -4.01 -536.383478 2 1 iter: 21 22:41:07 -6.41 -4.26 -536.381759 2 1 iter: 22 22:42:09 -6.72 -3.96 -536.383101 2 1 iter: 23 22:43:10 -6.87 -4.29 -536.383212 2 1 iter: 24 22:44:11 -6.96 -4.46 -536.383014 2 1 iter: 25 22:45:12 -7.04 -4.31 -536.383829 2 1 iter: 26 22:46:13 -7.47 -4.38 -536.383529 2 1 Converged after 26 iterations. Dipole moment: (-59.729566, -48.650218, -0.390938) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +400.499369 Potential: -570.602133 External: +0.000000 XC: -389.764917 Entropy (-ST): -1.869320 Local: +24.418811 -------------------------- Free energy: -537.318189 Extrapolated: -536.383529 Dipole-layer corrected work functions: 5.686485, 6.872557 eV Fermi level: -6.27952 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.34371 0.43678 0 342 -6.31706 0.39517 0 343 -6.26616 0.31110 0 344 -6.21380 0.22757 1 341 -6.34907 0.44480 1 342 -6.30679 0.37851 1 343 -6.28087 0.33559 1 344 -6.25247 0.28852 No gap Forces in eV/Ang: 0 O -0.00011 0.04121 -0.37885 1 O 0.00006 0.00363 0.50975 2 O -0.45955 -0.00029 -0.67523 3 O 0.45954 -0.00027 -0.67521 4 O 0.00083 0.00312 -0.02695 5 O 0.00135 -0.13154 0.48437 6 O -0.05038 0.00171 -0.00060 7 O 0.05016 0.00166 -0.00103 8 O -0.00123 -0.03740 -0.04658 9 O 0.00153 0.02834 0.02730 10 O -0.00377 -0.00059 -0.01470 11 O 0.00389 0.00191 -0.01484 12 O 0.00161 0.00191 -0.02466 13 O 0.03028 -0.00256 0.01655 14 O -0.00004 -0.04569 -0.38025 15 O 0.00019 0.00088 0.50975 16 O -0.45145 0.00093 -0.66836 17 O 0.45148 0.00088 -0.66832 18 O 0.00018 -0.02027 -0.04585 19 O 0.00069 0.07027 0.38311 20 O -0.00397 0.00251 -0.05006 21 O 0.00382 0.00240 -0.05042 22 O -0.00342 -0.02507 -0.00022 23 O -0.00071 -0.00057 0.02015 24 O 0.02747 -0.01607 -0.03531 25 O -0.02845 -0.01755 -0.03010 26 O -0.00131 0.01615 -0.01930 27 O -0.06514 -0.03982 -0.02270 28 O 0.06507 -0.03537 -0.02691 29 O 0.00002 -0.00600 -0.32323 30 O 0.00021 -0.00079 0.51158 31 O -0.45260 -0.00092 -0.66882 32 O 0.45265 -0.00089 -0.66874 33 O 0.00126 0.00294 0.04334 34 O 0.00072 0.01041 0.27085 35 O -0.00151 -0.00913 -0.05610 36 O 0.00126 -0.00902 -0.05655 37 O 0.00564 -0.01043 0.00427 38 O 0.00057 -0.01848 -0.04522 39 O 0.02228 0.01610 -0.01018 40 O -0.02523 0.01618 -0.01096 41 O -0.00110 0.03065 0.03158 42 O -0.00591 -0.00229 0.02760 43 O 0.00742 -0.00163 0.02507 44 O 0.00002 0.00568 1.39837 45 O 0.00011 -0.00600 1.39414 46 O 0.00001 0.00013 1.41332 47 Ru 0.00001 0.00920 1.68875 48 Ru -0.00018 0.00431 -2.34320 49 Ru -0.00016 -0.04086 0.48384 50 Ru 0.00041 -0.03806 -0.32178 51 Ru -0.00107 -0.00548 -0.01110 52 Ru 0.00092 0.00485 0.01373 53 Ru -0.00262 -0.04695 -0.06297 54 Ru 0.00238 0.01680 0.00864 55 Ru -0.00001 -0.00933 1.68786 56 Ru -0.00022 -0.02707 -2.36996 57 Ru -0.00037 0.02256 0.51005 58 Ru -0.00010 0.16043 -0.39554 59 Ru 0.00003 -0.00152 -0.00051 60 Ru -0.00074 0.01699 -0.00732 61 Ru -0.00151 0.06765 -0.01776 62 Ru -0.00083 -0.01889 0.00526 63 Ru 0.00005 0.00122 1.65305 64 Ru -0.00008 0.02331 -2.37657 65 Ru -0.00091 0.00580 0.37145 66 Ru -0.00009 -0.09581 -0.35624 67 Ru -0.00111 -0.01098 0.00500 68 Ru -0.00235 0.01796 0.00507 69 O 0.00665 -0.02809 -0.05615 70 O -0.00326 0.05258 -0.03330 71 O -0.00055 -0.04602 -0.07814 72 O -0.02882 -0.00387 0.02379 73 Ru -0.00221 -0.01277 -0.00976 74 Ti -0.00091 0.00582 -0.03178 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197478 -0.006885 20.190846 ( 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 -0.000718 -0.059234 23.393838 ( 0.0000, 0.0000, 0.0000) 9 O 3.197624 -0.016375 22.727838 ( 0.0000, 0.0000, 0.0000) 10 O 1.228848 1.544856 21.430291 ( 0.0000, 0.0000, 0.0000) 11 O 5.166415 1.544658 21.429999 ( 0.0000, 0.0000, 0.0000) 12 O -0.000295 0.033536 25.785110 ( 0.0000, 0.0000, 0.0000) 13 O 4.428150 1.565209 24.599648 ( 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 3.197548 3.111728 20.195874 ( 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 -0.000221 3.127834 23.361430 ( 0.0000, 0.0000, 0.0000) 23 O 3.198302 3.115289 22.707864 ( 0.0000, 0.0000, 0.0000) 24 O 1.258285 4.686894 21.419011 ( 0.0000, 0.0000, 0.0000) 25 O 5.136795 4.686596 21.417476 ( 0.0000, 0.0000, 0.0000) 26 O 0.000222 3.079134 25.952771 ( 0.0000, 0.0000, 0.0000) 27 O 4.424220 4.634883 24.680167 ( 0.0000, 0.0000, 0.0000) 28 O 1.970566 4.635742 24.678048 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197293 6.215721 20.170093 ( 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 -0.002673 6.227560 23.407144 ( 0.0000, 0.0000, 0.0000) 38 O 3.198400 6.211902 22.769831 ( 0.0000, 0.0000, 0.0000) 39 O 1.261422 7.748481 21.417716 ( 0.0000, 0.0000, 0.0000) 40 O 5.133841 7.749012 21.416455 ( 0.0000, 0.0000, 0.0000) 41 O -0.000120 6.184406 25.782014 ( 0.0000, 0.0000, 0.0000) 42 O 4.417378 7.772046 24.700927 ( 0.0000, 0.0000, 0.0000) 43 O 1.976462 7.771476 24.700197 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000083 -0.026633 21.436746 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197556 1.548538 21.465735 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196838 0.004832 24.859044 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000460 1.605752 24.702336 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000136 3.127849 21.411410 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197713 4.669664 21.469854 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197029 3.099008 24.876055 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000316 4.584009 24.743032 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197830 7.761030 21.470088 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000720 7.771650 24.726641 ( 0.0000, 0.0000, 0.0000) 69 O 3.196191 6.183270 26.581331 ( 0.0000, 0.0000, 0.0000) 70 O 3.190396 3.014914 26.568768 ( 0.0000, 0.0000, 0.0000) 71 O 3.195962 0.096870 26.556808 ( 0.0000, 0.0000, 0.0000) 72 O 1.966077 1.564556 24.596532 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197095 6.211381 24.881353 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000010 6.214349 21.482115 ( 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 22:48:31 -3.85 +inf -536.500403 3 1 iter: 2 22:49:32 -2.57 -2.66 -548.719056 3 1 iter: 3 22:50:34 -2.68 -1.52 -536.483544 3 1 iter: 4 22:51:35 -3.66 -2.69 -536.414841 3 1 iter: 5 22:52:36 -4.19 -3.10 -536.403582 3 1 iter: 6 22:53:37 -4.81 -3.27 -536.391133 2 1 iter: 7 22:54:38 -5.10 -3.66 -536.385858 2 1 iter: 8 22:55:39 -5.15 -3.38 -536.389207 2 1 iter: 9 22:56:40 -5.66 -3.78 -536.384516 3 1 iter: 10 22:57:41 -6.01 -4.05 -536.385798 2 1 iter: 11 22:58:42 -6.18 -4.20 -536.384670 2 1 iter: 12 22:59:43 -6.33 -4.24 -536.385058 2 1 iter: 13 23:00:44 -6.55 -4.48 -536.383954 2 1 iter: 14 23:01:46 -6.79 -4.08 -536.385461 2 1 iter: 15 23:02:45 -6.97 -4.27 -536.385422 2 1 iter: 16 23:03:41 -7.11 -4.38 -536.385185 2 1 iter: 17 23:04:42 -7.82 -4.70 -536.385123 2 1 Converged after 17 iterations. Dipole moment: (-59.726325, -48.532235, -0.391064) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +400.685055 Potential: -570.746959 External: +0.000000 XC: -389.802418 Entropy (-ST): -1.868394 Local: +24.413396 -------------------------- Free energy: -537.319320 Extrapolated: -536.385123 Dipole-layer corrected work functions: 5.685145, 6.871598 eV Fermi level: -6.27837 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.34294 0.43736 0 342 -6.31529 0.39418 0 343 -6.26457 0.31037 0 344 -6.21308 0.22823 1 341 -6.34763 0.44436 1 342 -6.30559 0.37841 1 343 -6.27969 0.33553 1 344 -6.25127 0.28844 No gap Forces in eV/Ang: 0 O -0.00010 0.04089 -0.37835 1 O 0.00004 0.00337 0.50844 2 O -0.46053 -0.00024 -0.67204 3 O 0.46052 -0.00022 -0.67202 4 O 0.00059 0.00377 -0.02096 5 O 0.00121 -0.12995 0.48186 6 O -0.05010 0.00135 -0.00186 7 O 0.04991 0.00127 -0.00223 8 O -0.00110 -0.02444 -0.02803 9 O 0.00161 0.02301 0.02883 10 O -0.00398 0.00006 -0.00907 11 O 0.00397 0.00195 -0.00965 12 O 0.00115 0.00225 -0.02621 13 O 0.01565 -0.00331 0.00435 14 O -0.00005 -0.04506 -0.38005 15 O 0.00018 0.00115 0.50815 16 O -0.45254 0.00093 -0.66504 17 O 0.45257 0.00088 -0.66501 18 O 0.00009 -0.02027 -0.03826 19 O 0.00067 0.06842 0.37968 20 O -0.00529 0.00375 -0.04868 21 O 0.00519 0.00364 -0.04907 22 O -0.00254 -0.01954 -0.00034 23 O -0.00124 -0.00811 0.01812 24 O 0.01690 -0.01478 -0.03045 25 O -0.01800 -0.01573 -0.02735 26 O -0.00101 0.00889 -0.01054 27 O -0.02429 -0.01714 -0.03068 28 O 0.02308 -0.01217 -0.03427 29 O 0.00001 -0.00632 -0.32253 30 O 0.00017 -0.00107 0.51069 31 O -0.45364 -0.00097 -0.66556 32 O 0.45370 -0.00093 -0.66548 33 O 0.00061 0.00231 0.02772 34 O 0.00053 0.01037 0.27062 35 O -0.00246 -0.01018 -0.05487 36 O 0.00227 -0.01006 -0.05525 37 O 0.00495 -0.01557 0.00440 38 O 0.00039 -0.01393 -0.05779 39 O 0.01592 0.01402 -0.01092 40 O -0.01863 0.01385 -0.01193 41 O -0.00050 0.02111 0.01591 42 O 0.00032 -0.01093 0.01250 43 O 0.00201 -0.01017 0.01203 44 O 0.00001 0.00534 1.40442 45 O 0.00011 -0.00555 1.40009 46 O -0.00000 0.00005 1.41885 47 Ru 0.00001 0.00933 1.69309 48 Ru -0.00016 0.00471 -2.33793 49 Ru -0.00012 -0.03967 0.48405 50 Ru 0.00037 -0.03775 -0.32282 51 Ru -0.00086 -0.01051 -0.00901 52 Ru 0.00055 0.00595 0.01082 53 Ru -0.00177 -0.03698 -0.04850 54 Ru 0.00180 0.01080 0.00596 55 Ru -0.00001 -0.00921 1.69234 56 Ru -0.00019 -0.02694 -2.36386 57 Ru -0.00033 0.02072 0.50771 58 Ru -0.00014 0.15748 -0.39852 59 Ru -0.00015 0.00349 0.00262 60 Ru -0.00025 0.00029 0.00084 61 Ru -0.00039 0.02658 -0.01402 62 Ru -0.00026 -0.01104 -0.01305 63 Ru 0.00004 0.00102 1.65750 64 Ru -0.00005 0.02289 -2.37021 65 Ru -0.00076 0.00644 0.37906 66 Ru -0.00011 -0.09289 -0.35957 67 Ru -0.00090 0.00209 0.01137 68 Ru -0.00210 0.00248 -0.00260 69 O 0.00509 -0.02773 -0.01280 70 O -0.00486 0.03309 -0.02197 71 O 0.00186 -0.02798 -0.05854 72 O -0.01490 -0.00350 0.01162 73 Ru -0.00193 -0.00402 -0.05334 74 Ti -0.00113 0.00261 -0.01043 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti 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 3.197503 -0.006255 20.188091 ( 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 -0.000851 -0.059436 23.391193 ( 0.0000, 0.0000, 0.0000) 9 O 3.197775 -0.014434 22.729723 ( 0.0000, 0.0000, 0.0000) 10 O 1.228941 1.544559 21.427871 ( 0.0000, 0.0000, 0.0000) 11 O 5.166333 1.544529 21.427643 ( 0.0000, 0.0000, 0.0000) 12 O -0.000197 0.032871 25.783415 ( 0.0000, 0.0000, 0.0000) 13 O 4.429484 1.565097 24.602145 ( 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 3.197507 3.109890 20.192098 ( 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 -0.000144 3.125663 23.360256 ( 0.0000, 0.0000, 0.0000) 23 O 3.198254 3.114106 22.707414 ( 0.0000, 0.0000, 0.0000) 24 O 1.259214 4.686180 21.418002 ( 0.0000, 0.0000, 0.0000) 25 O 5.135709 4.685659 21.416660 ( 0.0000, 0.0000, 0.0000) 26 O 0.000069 3.080652 25.954084 ( 0.0000, 0.0000, 0.0000) 27 O 4.421615 4.632450 24.675776 ( 0.0000, 0.0000, 0.0000) 28 O 1.973128 4.633408 24.673428 ( 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 3.197458 6.215640 20.173414 ( 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 -0.002384 6.225931 23.406449 ( 0.0000, 0.0000, 0.0000) 38 O 3.198411 6.210700 22.763096 ( 0.0000, 0.0000, 0.0000) 39 O 1.262049 7.749269 21.418145 ( 0.0000, 0.0000, 0.0000) 40 O 5.133011 7.749901 21.416795 ( 0.0000, 0.0000, 0.0000) 41 O -0.000580 6.184597 25.781167 ( 0.0000, 0.0000, 0.0000) 42 O 4.417638 7.771197 24.699211 ( 0.0000, 0.0000, 0.0000) 43 O 1.976195 7.770684 24.698417 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000173 -0.026339 21.436010 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197575 1.548199 21.464795 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196845 0.003714 24.854264 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000313 1.606979 24.704086 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000123 3.127403 21.410827 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197650 4.667645 21.467201 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196976 3.099431 24.875168 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000330 4.582890 24.742123 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197783 7.762658 21.468366 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000789 7.771496 24.724182 ( 0.0000, 0.0000, 0.0000) 69 O 3.196345 6.182439 26.572707 ( 0.0000, 0.0000, 0.0000) 70 O 3.189882 3.017341 26.567220 ( 0.0000, 0.0000, 0.0000) 71 O 3.195798 0.093723 26.551605 ( 0.0000, 0.0000, 0.0000) 72 O 1.964877 1.564292 24.599608 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197044 6.210458 24.874321 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000058 6.214324 21.479622 ( 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 23:07:01 -2.85 +inf -536.439985 3 1 iter: 2 23:08:02 -3.28 -2.86 -536.470429 4 1 iter: 3 23:09:03 -3.76 -2.51 -536.402424 3 1 iter: 4 23:10:05 -3.90 -2.99 -536.562980 3 1 iter: 5 23:11:05 -4.37 -2.53 -536.390284 3 1 iter: 6 23:12:06 -5.06 -3.72 -536.388126 2 1 iter: 7 23:13:08 -5.22 -3.78 -536.385341 2 1 iter: 8 23:14:09 -5.73 -3.53 -536.390270 2 1 iter: 9 23:15:10 -5.60 -3.82 -536.388215 2 1 iter: 10 23:16:11 -5.88 -4.05 -536.388201 2 1 iter: 11 23:17:12 -6.02 -3.90 -536.387157 2 1 iter: 12 23:18:14 -6.18 -3.89 -536.389297 2 1 iter: 13 23:19:15 -6.57 -4.12 -536.388729 2 1 iter: 14 23:20:16 -6.94 -4.27 -536.388235 2 1 iter: 15 23:21:17 -7.25 -4.53 -536.388776 2 1 iter: 16 23:22:19 -7.38 -4.26 -536.388203 2 1 iter: 17 23:23:20 -7.47 -4.64 -536.388159 2 1 Converged after 17 iterations. Dipole moment: (-59.708337, -48.516875, -0.390677) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +401.610400 Potential: -571.489758 External: +0.000000 XC: -389.978598 Entropy (-ST): -1.865856 Local: +24.402725 -------------------------- Free energy: -537.321087 Extrapolated: -536.388159 Dipole-layer corrected work functions: 5.685767, 6.871048 eV Fermi level: -6.27841 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.34303 0.43744 0 342 -6.31526 0.39407 0 343 -6.26462 0.31040 0 344 -6.21334 0.22855 1 341 -6.34761 0.44428 1 342 -6.30564 0.37844 1 343 -6.27951 0.33517 1 344 -6.25117 0.28822 No gap Forces in eV/Ang: 0 O -0.00010 0.04074 -0.37858 1 O 0.00002 0.00178 0.50657 2 O -0.45981 -0.00032 -0.67268 3 O 0.45982 -0.00030 -0.67268 4 O -0.00019 -0.00365 0.00107 5 O 0.00107 -0.13411 0.47207 6 O -0.04686 0.00033 -0.00839 7 O 0.04665 0.00021 -0.00888 8 O -0.00088 -0.00498 0.00418 9 O 0.00081 0.02169 0.01470 10 O 0.00063 -0.00063 -0.01021 11 O -0.00100 0.00024 -0.01179 12 O 0.00003 0.00469 -0.02306 13 O -0.01593 0.00214 -0.01993 14 O -0.00007 -0.04443 -0.38007 15 O 0.00019 0.00281 0.50524 16 O -0.45207 0.00085 -0.66535 17 O 0.45209 0.00079 -0.66533 18 O 0.00008 -0.01006 -0.00906 19 O 0.00068 0.07133 0.37104 20 O -0.00588 0.00747 -0.04718 21 O 0.00578 0.00754 -0.04743 22 O -0.00218 -0.02155 0.01316 23 O -0.00215 -0.02311 0.00622 24 O -0.00596 -0.01256 -0.03441 25 O 0.00586 -0.01214 -0.03371 26 O -0.00028 -0.00386 -0.00134 27 O 0.04301 0.01524 -0.03793 28 O -0.04869 0.02021 -0.04021 29 O 0.00001 -0.00712 -0.32332 30 O 0.00004 -0.00166 0.50945 31 O -0.45321 -0.00080 -0.66590 32 O 0.45325 -0.00077 -0.66585 33 O -0.00062 0.00314 0.00352 34 O 0.00027 0.01054 0.27836 35 O -0.00263 -0.01385 -0.05401 36 O 0.00249 -0.01383 -0.05413 37 O 0.00467 -0.01509 -0.00593 38 O -0.00249 0.00427 -0.04386 39 O -0.00301 0.00686 -0.01821 40 O 0.00128 0.00553 -0.01972 41 O 0.00250 0.00738 0.00180 42 O 0.00354 -0.01387 -0.01499 43 O -0.00260 -0.01412 -0.01617 44 O 0.00000 0.00401 1.40129 45 O 0.00009 -0.00448 1.39666 46 O -0.00001 0.00052 1.41365 47 Ru 0.00001 0.00972 1.69201 48 Ru -0.00017 0.00569 -2.34493 49 Ru -0.00004 -0.03420 0.46625 50 Ru 0.00042 -0.03771 -0.32922 51 Ru -0.00033 -0.01368 -0.01533 52 Ru 0.00038 0.01096 -0.00315 53 Ru -0.00032 -0.02215 -0.03548 54 Ru -0.00023 0.00388 -0.01800 55 Ru -0.00001 -0.00956 1.69126 56 Ru -0.00016 -0.02688 -2.36516 57 Ru -0.00037 0.01131 0.48442 58 Ru -0.00008 0.14939 -0.40852 59 Ru -0.00093 0.00233 -0.00262 60 Ru 0.00029 -0.01845 0.01039 61 Ru 0.00220 -0.02461 -0.02457 62 Ru -0.00073 0.00444 -0.02435 63 Ru 0.00004 0.00108 1.65665 64 Ru 0.00001 0.02218 -2.37198 65 Ru -0.00030 0.00887 0.38868 66 Ru -0.00011 -0.08410 -0.37010 67 Ru -0.00112 0.01541 0.01288 68 Ru -0.00118 -0.01902 0.00794 69 O 0.00022 -0.01946 0.06850 70 O -0.00345 0.02336 0.00568 71 O 0.00868 -0.01223 0.00823 72 O 0.01571 0.00216 -0.01265 73 Ru -0.00082 -0.00138 -0.06294 74 Ti -0.00113 0.00127 0.01000 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti O O O Ru O Ru 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 3.197496 -0.006000 20.186326 ( 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 -0.000909 -0.058735 23.390282 ( 0.0000, 0.0000, 0.0000) 9 O 3.197840 -0.012954 22.730401 ( 0.0000, 0.0000, 0.0000) 10 O 1.229034 1.544343 21.426111 ( 0.0000, 0.0000, 0.0000) 11 O 5.166222 1.544397 21.425902 ( 0.0000, 0.0000, 0.0000) 12 O -0.000178 0.032252 25.782168 ( 0.0000, 0.0000, 0.0000) 13 O 4.429751 1.565077 24.603253 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197474 3.108875 20.189786 ( 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 -0.000060 3.123944 23.359847 ( 0.0000, 0.0000, 0.0000) 23 O 3.198185 3.112740 22.706741 ( 0.0000, 0.0000, 0.0000) 24 O 1.259324 4.685726 21.417440 ( 0.0000, 0.0000, 0.0000) 25 O 5.135526 4.685093 21.416155 ( 0.0000, 0.0000, 0.0000) 26 O -0.000030 3.081437 25.955203 ( 0.0000, 0.0000, 0.0000) 27 O 4.421273 4.631443 24.672500 ( 0.0000, 0.0000, 0.0000) 28 O 1.973404 4.632526 24.670142 ( 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 3.197538 6.215588 20.174855 ( 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 -0.002198 6.224975 23.405611 ( 0.0000, 0.0000, 0.0000) 38 O 3.198395 6.210200 22.758186 ( 0.0000, 0.0000, 0.0000) 39 O 1.262052 7.749776 21.418386 ( 0.0000, 0.0000, 0.0000) 40 O 5.132898 7.750459 21.416954 ( 0.0000, 0.0000, 0.0000) 41 O -0.000835 6.184391 25.779800 ( 0.0000, 0.0000, 0.0000) 42 O 4.417857 7.770610 24.697289 ( 0.0000, 0.0000, 0.0000) 43 O 1.975999 7.770096 24.696485 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000222 -0.026232 21.435408 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197570 1.548085 21.463940 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196864 0.002624 24.851832 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000239 1.607742 24.704865 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000135 3.127048 21.410332 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197625 4.665991 21.465699 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197007 3.099274 24.874685 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000329 4.582081 24.741002 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197747 7.763976 21.467287 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000823 7.771114 24.722550 ( 0.0000, 0.0000, 0.0000) 69 O 3.196325 6.182086 26.569184 ( 0.0000, 0.0000, 0.0000) 70 O 3.189594 3.018376 26.566885 ( 0.0000, 0.0000, 0.0000) 71 O 3.195808 0.092286 26.549724 ( 0.0000, 0.0000, 0.0000) 72 O 1.964687 1.564207 24.601117 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.197023 6.209849 24.870451 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000089 6.214273 21.478492 ( 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 23:25:37 -3.32 +inf -536.465696 3 1 iter: 2 23:26:32 -2.70 -2.71 -544.823471 3 1 iter: 3 23:27:33 -2.83 -1.59 -536.416462 3 1 iter: 4 23:28:34 -3.61 -3.15 -536.424182 3 1 iter: 5 23:29:35 -4.32 -2.95 -536.404098 3 1 iter: 6 23:30:36 -5.06 -3.35 -536.390197 3 1 iter: 7 23:31:36 -5.57 -3.58 -536.389922 2 1 iter: 8 23:32:37 -5.45 -3.59 -536.389635 2 1 iter: 9 23:33:38 -5.74 -4.05 -536.389984 2 1 iter: 10 23:34:39 -6.14 -4.09 -536.390237 2 1 iter: 11 23:35:41 -6.14 -4.01 -536.385512 3 1 iter: 12 23:36:42 -6.19 -3.48 -536.387891 2 1 iter: 13 23:37:43 -6.22 -3.98 -536.388460 2 1 iter: 14 23:38:44 -6.61 -4.37 -536.388827 2 1 iter: 15 23:39:46 -6.92 -4.60 -536.389444 2 1 iter: 16 23:40:47 -7.25 -4.50 -536.389611 2 1 iter: 17 23:41:47 -7.33 -4.24 -536.388694 2 1 iter: 18 23:42:48 -7.60 -4.54 -536.389095 2 1 Converged after 18 iterations. Dipole moment: (-59.699263, -48.567131, -0.391750) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +401.908652 Potential: -571.736322 External: +0.000000 XC: -390.034849 Entropy (-ST): -1.864692 Local: +24.405769 -------------------------- Free energy: -537.321441 Extrapolated: -536.389095 Dipole-layer corrected work functions: 5.685459, 6.873995 eV Fermi level: -6.27973 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.34439 0.43750 0 342 -6.31631 0.39363 0 343 -6.26575 0.31007 0 344 -6.21485 0.22885 1 341 -6.34879 0.44407 1 342 -6.30691 0.37837 1 343 -6.28083 0.33517 1 344 -6.25214 0.28764 No gap Forces in eV/Ang: 0 O -0.00010 0.04101 -0.37755 1 O 0.00001 0.00086 0.50500 2 O -0.46019 -0.00035 -0.67259 3 O 0.46020 -0.00033 -0.67259 4 O -0.00051 -0.00748 0.02363 5 O 0.00102 -0.13696 0.46655 6 O -0.04462 -0.00032 -0.01177 7 O 0.04440 -0.00046 -0.01234 8 O -0.00071 -0.00079 0.01329 9 O 0.00014 0.01412 0.00060 10 O 0.00266 -0.00016 -0.00787 11 O -0.00305 -0.00001 -0.00963 12 O -0.00045 0.00957 -0.01971 13 O -0.02328 0.00348 -0.03244 14 O -0.00008 -0.04440 -0.37892 15 O 0.00021 0.00383 0.50351 16 O -0.45255 0.00079 -0.66513 17 O 0.45257 0.00073 -0.66510 18 O 0.00007 -0.00016 0.02804 19 O 0.00064 0.07293 0.36558 20 O -0.00610 0.00921 -0.04596 21 O 0.00599 0.00937 -0.04616 22 O -0.00256 -0.01959 0.01038 23 O -0.00237 -0.01624 0.00615 24 O -0.01030 -0.01369 -0.03453 25 O 0.01062 -0.01192 -0.03468 26 O 0.00027 -0.00969 -0.00351 27 O 0.05651 0.03139 -0.02816 28 O -0.06247 0.03301 -0.03223 29 O 0.00002 -0.00770 -0.32263 30 O -0.00002 -0.00197 0.50652 31 O -0.45370 -0.00070 -0.66575 32 O 0.45373 -0.00067 -0.66570 33 O -0.00101 0.00383 -0.00479 34 O 0.00017 0.01081 0.27907 35 O -0.00249 -0.01562 -0.05331 36 O 0.00237 -0.01568 -0.05332 37 O 0.00376 -0.01001 -0.00787 38 O -0.00426 0.01766 0.00622 39 O -0.00689 0.00390 -0.02161 40 O 0.00585 0.00130 -0.02294 41 O 0.00441 0.00339 0.00303 42 O 0.00107 -0.01774 -0.02254 43 O -0.00087 -0.01774 -0.02456 44 O -0.00000 0.00341 1.40351 45 O 0.00010 -0.00391 1.39855 46 O -0.00001 0.00070 1.41494 47 Ru 0.00001 0.00994 1.69323 48 Ru -0.00018 0.00629 -2.34625 49 Ru -0.00002 -0.03120 0.45769 50 Ru 0.00048 -0.03767 -0.33041 51 Ru -0.00027 -0.00932 -0.01056 52 Ru 0.00012 0.00720 -0.00589 53 Ru -0.00026 -0.00684 -0.00735 54 Ru -0.00068 0.00064 -0.01420 55 Ru -0.00002 -0.00970 1.69250 56 Ru -0.00016 -0.02683 -2.36353 57 Ru -0.00043 0.00630 0.47306 58 Ru -0.00003 0.14626 -0.41117 59 Ru -0.00072 -0.00072 -0.00271 60 Ru 0.00011 -0.01650 0.01070 61 Ru 0.00112 -0.03282 -0.01217 62 Ru -0.00100 0.00811 -0.01938 63 Ru 0.00003 0.00103 1.65785 64 Ru 0.00004 0.02169 -2.37046 65 Ru -0.00006 0.00979 0.39512 66 Ru -0.00011 -0.08051 -0.37299 67 Ru -0.00105 0.01283 0.01150 68 Ru -0.00071 -0.02122 0.00466 69 O -0.00070 -0.01482 0.06723 70 O -0.00122 0.02325 -0.00138 71 O 0.01091 -0.00864 0.00945 72 O 0.02261 0.00264 -0.02927 73 Ru -0.00054 -0.00617 -0.04643 74 Ti -0.00092 0.00019 0.01702 System changes: positions Initializing position-dependent things. Density initialized from wave functions O ORu O O O Ru Ru O O O O RuO Ru O Ru ORu O Ti O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197488 -0.006049 20.186254 ( 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 -0.000953 -0.058772 23.390202 ( 0.0000, 0.0000, 0.0000) 9 O 3.197876 -0.012234 22.730699 ( 0.0000, 0.0000, 0.0000) 10 O 1.229084 1.544285 21.425416 ( 0.0000, 0.0000, 0.0000) 11 O 5.166167 1.544373 21.425180 ( 0.0000, 0.0000, 0.0000) 12 O -0.000170 0.032208 25.781375 ( 0.0000, 0.0000, 0.0000) 13 O 4.429416 1.565150 24.602959 ( 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 3.197468 3.108516 20.189607 ( 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 -0.000096 3.123123 23.360021 ( 0.0000, 0.0000, 0.0000) 23 O 3.198129 3.112053 22.706686 ( 0.0000, 0.0000, 0.0000) 24 O 1.259199 4.685394 21.416470 ( 0.0000, 0.0000, 0.0000) 25 O 5.135631 4.684756 21.415221 ( 0.0000, 0.0000, 0.0000) 26 O -0.000049 3.081587 25.955368 ( 0.0000, 0.0000, 0.0000) 27 O 4.422285 4.631685 24.671031 ( 0.0000, 0.0000, 0.0000) 28 O 1.972239 4.632858 24.668593 ( 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 3.197541 6.215653 20.175263 ( 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 -0.002064 6.224439 23.405241 ( 0.0000, 0.0000, 0.0000) 38 O 3.198302 6.210342 22.757222 ( 0.0000, 0.0000, 0.0000) 39 O 1.261943 7.749936 21.417982 ( 0.0000, 0.0000, 0.0000) 40 O 5.132948 7.750584 21.416503 ( 0.0000, 0.0000, 0.0000) 41 O -0.000816 6.184481 25.779671 ( 0.0000, 0.0000, 0.0000) 42 O 4.418064 7.770110 24.696493 ( 0.0000, 0.0000, 0.0000) 43 O 1.975818 7.769605 24.695650 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000242 -0.026481 21.435003 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197580 1.548211 21.463645 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196861 0.001908 24.850749 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000236 1.608001 24.704805 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000154 3.127000 21.410149 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197617 4.665266 21.465587 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197036 3.098878 24.874245 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000358 4.582037 24.740375 ( 0.0000, 0.0000, 0.0000) 63 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 65 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197714 7.764544 21.467328 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000850 7.770586 24.722316 ( 0.0000, 0.0000, 0.0000) 69 O 3.196342 6.181637 26.568656 ( 0.0000, 0.0000, 0.0000) 70 O 3.189470 3.019381 26.566620 ( 0.0000, 0.0000, 0.0000) 71 O 3.196026 0.091439 26.549119 ( 0.0000, 0.0000, 0.0000) 72 O 1.965022 1.564243 24.601017 ( 0.0000, 0.0000, 0.0000) 73 Ru 3.196999 6.209530 24.868419 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000119 6.214278 21.478467 ( 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 23:45:07 -3.99 +inf -536.386192 3 1 iter: 2 23:46:08 -3.30 -3.03 -538.265680 3 1 iter: 3 23:47:09 -3.39 -2.00 -536.399557 2 1 iter: 4 23:48:10 -4.17 -3.30 -536.397236 3 1 iter: 5 23:49:11 -4.84 -3.36 -536.393563 3 1 iter: 6 23:50:09 -5.12 -3.75 -536.389660 2 1 iter: 7 23:51:06 -5.76 -4.26 -536.390451 2 1 iter: 8 23:52:07 -6.09 -4.21 -536.390395 2 1 iter: 9 23:53:08 -6.36 -4.28 -536.389824 2 1 iter: 10 23:54:09 -6.82 -4.52 -536.390406 2 1 iter: 11 23:55:10 -6.94 -4.18 -536.390046 2 1 iter: 12 23:56:11 -6.90 -4.56 -536.389150 2 1 iter: 13 23:57:12 -7.33 -4.43 -536.389717 2 1 iter: 14 23:58:13 -7.57 -4.88 -536.389614 2 1 Converged after 14 iterations. Dipole moment: (-59.697627, -48.527243, -0.392744) |e|*Ang Energy contributions relative to reference atoms: (reference = -2962241.168588) Kinetic: +401.873574 Potential: -571.711253 External: +0.000000 XC: -390.028331 Entropy (-ST): -1.864682 Local: +24.408738 -------------------------- Free energy: -537.321955 Extrapolated: -536.389614 Dipole-layer corrected work functions: 5.685780, 6.877330 eV Fermi level: -6.28155 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 341 -6.34619 0.43745 0 342 -6.31844 0.39412 0 343 -6.26759 0.31010 0 344 -6.21664 0.22878 1 341 -6.35045 0.44382 1 342 -6.30880 0.37846 1 343 -6.28262 0.33512 1 344 -6.25412 0.28790 No gap Forces in eV/Ang: 0 O -0.00010 0.04128 -0.37808 1 O 0.00001 0.00057 0.50529 2 O -0.46001 -0.00036 -0.67242 3 O 0.46003 -0.00034 -0.67242 4 O -0.00043 -0.00531 0.02123 5 O 0.00098 -0.13740 0.46138 6 O -0.04453 -0.00059 -0.01193 7 O 0.04431 -0.00072 -0.01249 8 O -0.00065 -0.00231 0.00666 9 O -0.00002 0.00865 -0.00412 10 O 0.00113 -0.00113 -0.00656 11 O -0.00180 -0.00132 -0.00840 12 O -0.00049 0.00824 -0.01897 13 O -0.01332 0.00034 -0.02815 14 O -0.00007 -0.04450 -0.37938 15 O 0.00022 0.00408 0.50410 16 O -0.45234 0.00081 -0.66498 17 O 0.45236 0.00076 -0.66495 18 O 0.00018 0.00339 0.02734 19 O 0.00062 0.07198 0.36064 20 O -0.00680 0.00905 -0.04600 21 O 0.00668 0.00920 -0.04626 22 O -0.00249 -0.01810 -0.00267 23 O -0.00226 -0.00370 0.00900 24 O -0.00414 -0.01210 -0.02960 25 O 0.00394 -0.01017 -0.02998 26 O 0.00032 -0.00790 -0.00802 27 O 0.02626 0.02270 -0.02287 28 O -0.03000 0.02178 -0.02816 29 O 0.00001 -0.00806 -0.32361 30 O -0.00002 -0.00201 0.50675 31 O -0.45346 -0.00071 -0.66562 32 O 0.45349 -0.00068 -0.66557 33 O -0.00113 0.00315 -0.00184 34 O 0.00017 0.01106 0.27650 35 O -0.00283 -0.01546 -0.05398 36 O 0.00271 -0.01550 -0.05401 37 O 0.00276 -0.00544 -0.00869 38 O -0.00361 0.01553 0.01682 39 O -0.00344 0.00089 -0.01956 40 O 0.00230 -0.00164 -0.02082 41 O 0.00413 0.00066 0.00658 42 O -0.00188 -0.01709 -0.02283 43 O 0.00179 -0.01578 -0.02465 44 O -0.00001 0.00324 1.40069 45 O 0.00010 -0.00373 1.39571 46 O -0.00000 0.00074 1.41173 47 Ru 0.00001 0.00984 1.69293 48 Ru -0.00019 0.00643 -2.34808 49 Ru -0.00004 -0.03067 0.45833 50 Ru 0.00048 -0.03730 -0.33173 51 Ru -0.00036 0.00279 -0.00376 52 Ru -0.00029 -0.00024 -0.00548 53 Ru -0.00052 -0.00069 0.01068 54 Ru -0.00050 -0.00292 -0.01241 55 Ru -0.00002 -0.00958 1.69221 56 Ru -0.00018 -0.02683 -2.36523 57 Ru -0.00048 0.00516 0.47304 58 Ru 0.00001 0.14652 -0.41330 59 Ru -0.00021 -0.00918 -0.00510 60 Ru -0.00026 0.00030 0.00462 61 Ru -0.00097 -0.00790 -0.00897 62 Ru -0.00114 0.00237 -0.00960 63 Ru 0.00003 0.00100 1.65740 64 Ru 0.00005 0.02160 -2.37208 65 Ru -0.00000 0.00995 0.39636 66 Ru -0.00011 -0.08081 -0.37561 67 Ru -0.00069 0.00009 0.00152 68 Ru -0.00025 -0.00814 -0.00277 69 O -0.00087 -0.01449 0.01152 70 O -0.00022 0.02568 -0.00885 71 O 0.00989 -0.00602 -0.00425 72 O 0.01213 -0.00111 -0.02680 73 Ru -0.00084 -0.01580 0.01517 74 Ti -0.00047 -0.00043 0.01564 Writing to Ti_G-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.186 3.185 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 356.289 356.289 0.9% | Hamiltonian: 14.433 0.004 0.0% | Atomic: 1.978 0.023 0.0% | XC Correction: 1.955 1.955 0.0% | Calculate atomic Hamiltonians: 0.237 0.237 0.0% | Communicate: 6.062 6.062 0.0% | Hartree integrate/restrict: 0.084 0.084 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.560 1.426 0.0% | Communicate bwd 0: 0.392 0.392 0.0% | Communicate bwd 1: 0.418 0.418 0.0% | Communicate fwd 0: 0.368 0.368 0.0% | Communicate fwd 1: 0.447 0.447 0.0% | fft: 0.243 0.243 0.0% | fft2: 0.266 0.266 0.0% | XC 3D grid: 2.490 2.490 0.0% | vbar: 0.016 0.016 0.0% | LCAO initialization: 49.176 4.253 0.0% | LCAO eigensolver: 21.649 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 7.207 7.207 0.0% | Orbital Layouts: 14.368 14.368 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.052 0.052 0.0% | LCAO to grid: 19.853 19.853 0.1% | Set positions (LCAO WFS): 3.422 2.806 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.336 0.336 0.0% | mktci: 0.274 0.274 0.0% | Redistribute: 0.033 0.033 0.0% | SCF-cycle: 36144.968 25.135 0.1% | Davidson: 35544.194 5660.789 14.9% |-----| Apply hamiltonian: 741.862 741.862 2.0% || Subspace diag: 5466.378 0.346 0.0% | calc_h_matrix: 2042.439 1419.598 3.7% || Apply hamiltonian: 622.841 622.841 1.6% || diagonalize: 281.266 281.266 0.7% | rotate_psi: 3142.327 3142.327 8.3% |--| calc. matrices: 14453.964 10257.065 27.1% |----------| Apply hamiltonian: 4196.899 4196.899 11.1% |---| diagonalize: 2946.338 2946.338 7.8% |--| rotate_psi: 6274.862 6274.862 16.6% |------| Density: 76.417 0.020 0.0% | Atomic density matrices: 8.362 8.362 0.0% | Mix: 2.638 2.638 0.0% | Multipole moments: 0.552 0.552 0.0% | Pseudo density: 64.846 64.831 0.2% | Symmetrize density: 0.015 0.015 0.0% | Hamiltonian: 339.915 0.097 0.0% | Atomic: 46.652 0.562 0.0% | XC Correction: 46.090 46.090 0.1% | Calculate atomic Hamiltonians: 5.637 5.637 0.0% | Communicate: 140.586 140.586 0.4% | Hartree integrate/restrict: 2.062 2.062 0.0% | Poisson: 85.773 34.055 0.1% | Communicate bwd 0: 9.490 9.490 0.0% | Communicate bwd 1: 10.251 10.251 0.0% | Communicate fwd 0: 8.907 8.907 0.0% | Communicate fwd 1: 10.830 10.830 0.0% | fft: 5.891 5.891 0.0% | fft2: 6.349 6.349 0.0% | XC 3D grid: 58.719 58.719 0.2% | vbar: 0.387 0.387 0.0% | Orthonormalize: 159.307 0.022 0.0% | calc_s_matrix: 28.143 28.143 0.1% | inverse-cholesky: 67.157 67.157 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 63.981 63.981 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1334.830 1334.830 3.5% || ------------------------------------------------------------------- Total: 37902.915 100.0% Memory usage: 511.18 MiB Date: Sun Jan 30 23:58:32 2022