___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node488.cluster Date: Thu Sep 7 00:36:23 2023 Arch: x86_64 Pid: 40832 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 H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Reference energy: -2762205.285851 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.84 MiB Calculator: 228.15 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.01 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.71 MiB Arrays psit_nG: 144.84 MiB Eigensolver: 74.78 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: 76 Number of atomic orbitals: 1364 Number of bands in calculation: 412 Bands to converge: occupied states only Number of valence electrons: 679 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set O H O Ti O O O Ru Ti O O O O RuO Ti O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196822 -0.001477 20.170260 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.001398 0.002291 23.353261 ( 0.0000, 0.0000, 0.0000) 9 O 3.197702 -0.001162 22.711287 ( 0.0000, 0.0000, 0.0000) 10 O 1.242547 1.551694 21.417819 ( 0.0000, 0.0000, 0.0000) 11 O 5.152733 1.551665 21.416702 ( 0.0000, 0.0000, 0.0000) 12 O -0.002086 -0.004822 25.862658 ( 0.0000, 0.0000, 0.0000) 13 O 4.408905 1.553207 24.611958 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.196706 3.107549 20.172546 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.001276 3.102376 23.352342 ( 0.0000, 0.0000, 0.0000) 23 O 3.197706 3.106287 22.704941 ( 0.0000, 0.0000, 0.0000) 24 O 1.240359 4.660966 21.416662 ( 0.0000, 0.0000, 0.0000) 25 O 5.154094 4.661430 21.415789 ( 0.0000, 0.0000, 0.0000) 26 O -0.001963 3.108951 25.863961 ( 0.0000, 0.0000, 0.0000) 27 O 4.412657 4.657424 24.594510 ( 0.0000, 0.0000, 0.0000) 28 O 1.974365 4.654720 24.589633 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.195809 6.216842 20.174141 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.000700 6.217829 23.353932 ( 0.0000, 0.0000, 0.0000) 38 O 3.197034 6.215326 22.710714 ( 0.0000, 0.0000, 0.0000) 39 O 1.240970 7.770577 21.416960 ( 0.0000, 0.0000, 0.0000) 40 O 5.153458 7.770203 21.416151 ( 0.0000, 0.0000, 0.0000) 41 O -0.004847 6.215091 25.862287 ( 0.0000, 0.0000, 0.0000) 42 O 4.411109 7.770057 24.601000 ( 0.0000, 0.0000, 0.0000) 43 O 1.975751 7.773267 24.597496 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000380 -0.001365 21.453195 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197448 1.551792 21.447291 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194446 -0.001599 24.838824 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002175 1.550739 24.840492 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000384 3.106421 21.453322 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197021 4.660378 21.443602 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194525 3.107754 24.837940 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000455 6.216202 21.449688 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197019 7.773253 21.444827 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193111 6.215404 24.810483 ( 0.0000, 0.0000, 0.0000) 69 O 3.180070 6.198095 26.501662 ( 0.0000, 0.0000, 0.0000) 70 O 3.193482 3.135370 26.527354 ( 0.0000, 0.0000, 0.0000) 71 O 3.194073 -0.026517 26.528717 ( 0.0000, 0.0000, 0.0000) 72 O 1.981928 1.552985 24.609599 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002630 7.764880 24.829540 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002558 4.661644 24.830476 ( 0.0000, 0.0000, 0.0000) 75 H 0.695153 6.215091 26.562287 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:38:20 +0.48 +inf -746.563702 3 1 iter: 2 00:39:15 +2.07 -1.01 -2090.936213 35 1 iter: 3 00:40:11 +0.20 -0.61 -606.604358 37 1 iter: 4 00:41:06 +0.98 -1.09 -591.690317 36 1 iter: 5 00:42:02 +0.96 -1.18 -599.685146 36 1 iter: 6 00:42:57 +0.69 -1.21 -621.811353 38 1 iter: 7 00:43:52 -0.14 -1.17 -563.564087 37 1 iter: 8 00:44:48 -0.70 -1.32 -577.900474 4 1 iter: 9 00:45:43 -0.24 -1.28 -561.044891 5 1 iter: 10 00:46:38 -0.79 -1.37 -553.339835 3 1 iter: 11 00:47:33 -0.94 -1.41 -550.167008 3 1 iter: 12 00:48:29 -1.05 -1.49 -550.480311 4 1 iter: 13 00:49:24 -1.18 -1.50 -551.280003 3 1 iter: 14 00:50:19 -1.32 -1.53 -548.771725 4 1 iter: 15 00:51:15 -1.50 -1.59 -547.621195 2 1 iter: 16 00:52:10 -1.57 -1.65 -550.489654 4 1 iter: 17 00:53:05 -1.50 -1.58 -547.674757 4 1 iter: 18 00:54:00 -1.57 -1.76 -548.166491 3 1 iter: 19 00:54:56 -1.31 -1.82 -547.840731 4 1 iter: 20 00:55:51 -1.68 -2.01 -547.283691 3 1 iter: 21 00:56:47 -1.98 -2.17 -547.088297 3 1 iter: 22 00:57:42 -2.09 -2.28 -546.926627 3 1 iter: 23 00:58:37 -2.33 -2.46 -547.115768 4 1 iter: 24 00:59:32 -2.66 -2.47 -546.961403 3 1 iter: 25 01:00:28 -2.92 -2.50 -546.979767 3 1 iter: 26 01:01:23 -3.25 -2.56 -546.921267 3 1 iter: 27 01:02:19 -3.42 -2.65 -546.893549 3 1 iter: 28 01:03:14 -3.26 -2.76 -546.940927 3 1 iter: 29 01:04:09 -3.63 -2.86 -546.909542 2 1 iter: 30 01:05:05 -4.00 -3.04 -546.895600 3 1 iter: 31 01:06:00 -4.34 -3.12 -546.901325 2 1 iter: 32 01:06:55 -4.50 -3.24 -546.900825 2 1 iter: 33 01:07:50 -4.66 -3.40 -546.890237 3 1 iter: 34 01:08:46 -4.94 -3.31 -546.895258 2 1 iter: 35 01:09:42 -5.14 -3.36 -546.895434 3 1 iter: 36 01:10:37 -5.18 -3.59 -546.894507 3 1 iter: 37 01:11:32 -5.20 -3.60 -546.896184 3 1 iter: 38 01:12:27 -5.57 -3.85 -546.898504 2 1 iter: 39 01:13:23 -6.09 -3.95 -546.896805 2 1 iter: 40 01:14:18 -6.21 -4.00 -546.897584 2 1 iter: 41 01:15:13 -6.34 -3.98 -546.899025 2 1 iter: 42 01:16:09 -6.37 -3.94 -546.898439 2 1 iter: 43 01:17:04 -6.29 -4.09 -546.897160 2 1 iter: 44 01:17:59 -6.46 -4.17 -546.897947 2 1 iter: 45 01:18:55 -6.58 -4.29 -546.897208 2 1 iter: 46 01:19:50 -7.04 -4.31 -546.897231 2 1 iter: 47 01:20:45 -7.16 -4.47 -546.897097 2 1 iter: 48 01:21:40 -7.43 -4.58 -546.897223 2 1 Converged after 48 iterations. Dipole moment: (-58.981521, -45.515568, -0.113269) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +450.267247 Potential: -615.279056 External: +0.000000 XC: -406.454183 Entropy (-ST): -1.768243 Local: +25.452890 -------------------------- Free energy: -547.781345 Extrapolated: -546.897223 Dipole-layer corrected work functions: 5.690578, 6.034227 eV Fermi level: -5.86240 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -5.99895 0.53109 0 338 -5.94459 0.46310 0 339 -5.93559 0.45015 0 340 -5.89707 0.39054 1 337 -5.94777 0.46755 1 338 -5.86743 0.34171 1 339 -5.84646 0.30682 1 340 -5.83645 0.29031 No gap Forces in eV/Ang: 0 O 0.00128 -0.00744 -0.37016 1 O 0.00033 0.00100 0.46467 2 O -0.45648 -0.00014 -0.66335 3 O 0.45646 -0.00013 -0.66292 4 O 0.00256 0.00720 -0.00010 5 O -0.00064 -0.00566 0.46129 6 O -0.03078 0.00013 -0.04531 7 O 0.03142 0.00003 -0.04598 8 O -0.00152 -0.23871 0.71119 9 O -0.00435 -0.04114 0.14791 10 O -0.03020 -0.00086 0.04309 11 O 0.02003 0.00039 0.05070 12 O 0.02481 -0.69439 0.15677 13 O 0.15934 0.00077 0.14184 14 O 0.00134 0.00498 -0.36976 15 O 0.00044 0.00064 0.46465 16 O -0.45734 0.00021 -0.66322 17 O 0.45704 0.00000 -0.66336 18 O 0.00147 -0.00932 -0.00040 19 O -0.00071 -0.00841 0.46412 20 O -0.03491 0.00051 -0.04118 21 O 0.03458 0.00011 -0.04401 22 O -0.00274 0.24129 0.71738 23 O -0.00369 0.04500 0.14961 24 O -0.03187 0.00060 0.05848 25 O 0.03835 -0.00280 0.06468 26 O 0.02294 0.70431 0.14518 27 O 0.57400 0.12437 0.20600 28 O -0.62826 0.12273 0.27850 29 O -0.00153 -0.00046 -0.36385 30 O 0.00127 -0.00119 0.45579 31 O -0.45742 -0.00018 -0.66357 32 O 0.45713 0.00004 -0.66370 33 O -0.00223 -0.00192 -0.01773 34 O 0.00826 -0.00366 0.47888 35 O -0.03288 -0.00306 -0.04480 36 O 0.03259 -0.00254 -0.04748 37 O -0.05197 0.00434 1.33026 38 O -0.00608 -0.00097 0.12365 39 O -0.03334 -0.00348 0.05853 40 O 0.04001 -0.00205 0.06331 41 O 0.78009 -0.01806 3.78161 42 O 0.58148 -0.11940 0.22146 43 O -0.63326 -0.12186 0.30269 44 O 0.00015 -0.00058 1.40963 45 O 0.00016 0.00134 1.40788 46 O 0.00031 0.00014 1.40760 47 Ru 0.00010 -0.00178 1.62659 48 Ru -0.00010 0.00116 -2.36534 49 Ru -0.00157 -0.00322 0.35776 50 Ru -0.00026 0.00183 -0.24227 51 Ru 0.00238 -0.03302 -0.41058 52 Ru -0.00204 -0.00158 -0.02845 53 Ru 0.04645 0.38495 -0.66625 54 Ti 0.00654 0.00577 -0.71187 55 Ru 0.00011 0.00148 1.62603 56 Ru -0.00054 -0.00076 -2.35937 57 Ru -0.00192 -0.00654 0.36960 58 Ru -0.00314 -0.00695 -0.23926 59 Ru 0.00217 0.03268 -0.41748 60 Ru -0.00587 0.01229 -0.00941 61 Ru 0.04352 -0.39370 -0.66283 62 Ru 0.00081 0.00013 1.62433 63 Ru -0.00052 -0.00057 -2.36288 64 Ru -0.00444 0.00350 0.38794 65 Ru -0.00301 0.00863 -0.23963 66 Ru -0.02220 -0.00162 -0.68406 67 Ru -0.00433 -0.01206 -0.01112 68 Ru 0.21031 0.00419 -1.65131 69 O -0.21077 -0.01019 1.13923 70 O -0.01852 0.07031 0.38893 71 O -0.01513 -0.06724 0.39151 72 O -0.16700 -0.00175 0.12968 73 Ti -0.18767 3.75613 -2.86450 74 Ti -0.18823 -3.72430 -2.83405 75 H -0.35976 -0.00054 0.07501 System changes: positions Initializing position-dependent things. Density initialized from wave functions OH O Ti OO O O Ru Ti O O O O Ru Ti O Ru Ou O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru OO O O O Ru Ru O O OOu 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 3.196844 -0.001416 20.170259 ( 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 -0.001410 0.000271 23.359278 ( 0.0000, 0.0000, 0.0000) 9 O 3.197665 -0.001510 22.712539 ( 0.0000, 0.0000, 0.0000) 10 O 1.242291 1.551687 21.418183 ( 0.0000, 0.0000, 0.0000) 11 O 5.152903 1.551668 21.417130 ( 0.0000, 0.0000, 0.0000) 12 O -0.001876 -0.010697 25.863985 ( 0.0000, 0.0000, 0.0000) 13 O 4.410254 1.553214 24.613158 ( 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 3.196719 3.107470 20.172543 ( 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 -0.001299 3.104417 23.358412 ( 0.0000, 0.0000, 0.0000) 23 O 3.197675 3.106667 22.706207 ( 0.0000, 0.0000, 0.0000) 24 O 1.240089 4.660971 21.417157 ( 0.0000, 0.0000, 0.0000) 25 O 5.154419 4.661406 21.416336 ( 0.0000, 0.0000, 0.0000) 26 O -0.001768 3.114910 25.865189 ( 0.0000, 0.0000, 0.0000) 27 O 4.417514 4.658476 24.596253 ( 0.0000, 0.0000, 0.0000) 28 O 1.969049 4.655758 24.591990 ( 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 3.195790 6.216826 20.173991 ( 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 -0.001140 6.217866 23.365187 ( 0.0000, 0.0000, 0.0000) 38 O 3.196983 6.215318 22.711761 ( 0.0000, 0.0000, 0.0000) 39 O 1.240688 7.770547 21.417455 ( 0.0000, 0.0000, 0.0000) 40 O 5.153796 7.770186 21.416687 ( 0.0000, 0.0000, 0.0000) 41 O 0.001753 6.214938 25.894284 ( 0.0000, 0.0000, 0.0000) 42 O 4.416029 7.769046 24.602874 ( 0.0000, 0.0000, 0.0000) 43 O 1.970393 7.772236 24.600057 ( 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 -0.000360 -0.001644 21.449721 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197430 1.551778 21.447050 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194839 0.001658 24.833186 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.002120 1.550787 24.834468 ( 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 -0.000366 3.106697 21.449790 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196971 4.660482 21.443523 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194893 3.104422 24.832331 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000643 6.216188 21.443900 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196982 7.773151 21.444733 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194890 6.215440 24.796511 ( 0.0000, 0.0000, 0.0000) 69 O 3.178287 6.198009 26.511301 ( 0.0000, 0.0000, 0.0000) 70 O 3.193325 3.135965 26.530645 ( 0.0000, 0.0000, 0.0000) 71 O 3.193945 -0.027086 26.532030 ( 0.0000, 0.0000, 0.0000) 72 O 1.980515 1.552970 24.610696 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004218 7.796662 24.805303 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004151 4.630132 24.806496 ( 0.0000, 0.0000, 0.0000) 75 H 0.692109 6.215086 26.562922 ( 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 01:23:51 -1.69 +inf -547.529279 3 1 iter: 2 01:24:47 -2.26 -2.50 -554.739495 4 1 iter: 3 01:25:42 -2.61 -1.68 -547.418277 3 1 iter: 4 01:26:38 -3.30 -2.76 -547.423671 3 1 iter: 5 01:27:33 -3.48 -3.01 -547.401116 3 1 iter: 6 01:28:29 -4.01 -2.62 -547.385840 2 1 iter: 7 01:29:24 -3.72 -2.77 -547.384933 3 1 iter: 8 01:30:19 -3.98 -3.25 -547.384576 2 1 iter: 9 01:31:15 -4.14 -3.35 -547.389859 3 1 iter: 10 01:32:10 -4.37 -3.20 -547.382385 3 1 iter: 11 01:33:06 -4.38 -3.17 -547.396185 3 1 iter: 12 01:34:01 -4.94 -3.28 -547.381612 3 1 iter: 13 01:34:57 -5.28 -3.60 -547.381426 2 1 iter: 14 01:35:52 -5.43 -3.66 -547.386146 2 1 iter: 15 01:36:48 -5.41 -3.60 -547.380599 2 1 iter: 16 01:37:43 -5.68 -3.86 -547.383221 2 1 iter: 17 01:38:38 -5.91 -4.07 -547.381853 2 1 iter: 18 01:39:34 -6.08 -4.08 -547.382418 2 1 iter: 19 01:40:29 -6.32 -4.17 -547.381617 2 1 iter: 20 01:41:24 -6.72 -3.98 -547.382569 2 1 iter: 21 01:42:20 -6.89 -4.39 -547.382027 2 1 iter: 22 01:43:15 -7.03 -4.54 -547.382934 2 1 iter: 23 01:44:10 -7.08 -4.54 -547.381902 2 1 iter: 24 01:45:06 -7.19 -4.53 -547.382659 2 1 iter: 25 01:46:01 -7.47 -4.56 -547.382367 2 1 Converged after 25 iterations. Dipole moment: (-59.215592, -44.923985, -0.176299) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.504892 Potential: -610.745705 External: +0.000000 XC: -405.798100 Entropy (-ST): -1.749342 Local: +25.531217 -------------------------- Free energy: -548.257038 Extrapolated: -547.382367 Dipole-layer corrected work functions: 5.690180, 6.225056 eV Fermi level: -5.95762 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.09467 0.53164 0 338 -6.03831 0.46097 0 339 -6.03136 0.45095 0 340 -5.99253 0.39094 1 337 -6.04344 0.46820 1 338 -5.96282 0.34199 1 339 -5.94051 0.30488 1 340 -5.93270 0.29202 No gap Forces in eV/Ang: 0 O 0.00134 -0.00148 -0.36873 1 O 0.00033 0.00061 0.46636 2 O -0.45674 -0.00016 -0.66150 3 O 0.45665 -0.00015 -0.66100 4 O 0.00289 0.00314 0.00422 5 O -0.00141 -0.01022 0.44484 6 O -0.03290 0.00010 -0.04434 7 O 0.03336 -0.00001 -0.04471 8 O -0.00800 -0.19710 0.62106 9 O -0.00250 -0.03397 0.13608 10 O -0.03506 -0.00087 0.04728 11 O 0.02542 0.00027 0.05594 12 O 0.02159 -0.31960 0.16113 13 O 0.15476 0.00024 0.08572 14 O 0.00139 -0.00111 -0.36831 15 O 0.00044 0.00094 0.46634 16 O -0.45727 0.00086 -0.66099 17 O 0.45701 0.00066 -0.66120 18 O 0.00188 -0.00539 0.00423 19 O -0.00147 -0.00391 0.44755 20 O -0.03436 0.00044 -0.03971 21 O 0.03399 0.00006 -0.04265 22 O -0.00859 0.19872 0.63021 23 O -0.00201 0.03848 0.14243 24 O -0.02815 -0.00527 0.04083 25 O 0.02969 -0.00900 0.04635 26 O 0.01975 0.31817 0.15394 27 O 0.37140 0.05777 0.15086 28 O -0.36951 0.05097 0.20687 29 O -0.00138 -0.00044 -0.35903 30 O 0.00127 -0.00115 0.45940 31 O -0.45734 -0.00078 -0.66136 32 O 0.45708 -0.00059 -0.66157 33 O -0.00156 -0.00162 -0.01438 34 O 0.00683 -0.00371 0.45619 35 O -0.03237 -0.00299 -0.04332 36 O 0.03203 -0.00248 -0.04611 37 O -0.06883 0.00401 0.69431 38 O -0.00054 -0.00027 0.11527 39 O -0.02950 0.00268 0.04071 40 O 0.03140 0.00480 0.04512 41 O -0.19288 -0.01334 1.55996 42 O 0.37295 -0.06266 0.14244 43 O -0.36735 -0.05600 0.20363 44 O 0.00018 -0.00004 1.40738 45 O 0.00021 0.00073 1.40566 46 O 0.00041 0.00021 1.40536 47 Ru 0.00007 -0.00037 1.62952 48 Ru -0.00007 0.00112 -2.36845 49 Ru -0.00158 -0.00575 0.35390 50 Ru -0.00016 0.00173 -0.24409 51 Ru 0.00502 -0.02562 -0.44944 52 Ru -0.00191 -0.00072 -0.03030 53 Ru 0.01147 0.12840 -0.16611 54 Ti 0.01174 0.00216 -0.49584 55 Ru 0.00009 -0.00002 1.62897 56 Ru -0.00067 -0.00158 -2.36169 57 Ru -0.00192 -0.00399 0.36583 58 Ru -0.00314 -0.01548 -0.24688 59 Ru 0.00483 0.02396 -0.45183 60 Ru -0.00790 -0.00367 -0.01778 61 Ru 0.00853 -0.13195 -0.16709 62 Ru 0.00082 0.00021 1.62397 63 Ru -0.00064 0.00030 -2.36529 64 Ru -0.00435 0.00350 0.38116 65 Ru -0.00302 0.01740 -0.24718 66 Ru -0.01059 -0.00124 -0.23891 67 Ru -0.00651 0.00320 -0.01969 68 Ru 0.11965 -0.00710 -0.46030 69 O -0.16163 0.00029 0.04083 70 O -0.01057 0.05295 -0.04257 71 O -0.00858 -0.05038 -0.04383 72 O -0.15207 -0.00187 0.07670 73 Ti -0.12651 2.39503 -2.07960 74 Ti -0.12411 -2.38046 -2.08370 75 H 0.52802 0.00062 0.93516 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ti O O O O Ru Ti O O O O RuO Ti O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196883 -0.001381 20.170323 ( 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 -0.001529 -0.002302 23.367456 ( 0.0000, 0.0000, 0.0000) 9 O 3.197634 -0.001954 22.714344 ( 0.0000, 0.0000, 0.0000) 10 O 1.241813 1.551675 21.418824 ( 0.0000, 0.0000, 0.0000) 11 O 5.153252 1.551672 21.417889 ( 0.0000, 0.0000, 0.0000) 12 O -0.001592 -0.014359 25.866153 ( 0.0000, 0.0000, 0.0000) 13 O 4.412321 1.553216 24.614214 ( 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 3.196745 3.107404 20.172607 ( 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 -0.001424 3.107011 23.366718 ( 0.0000, 0.0000, 0.0000) 23 O 3.197651 3.107172 22.708105 ( 0.0000, 0.0000, 0.0000) 24 O 1.239718 4.660890 21.417675 ( 0.0000, 0.0000, 0.0000) 25 O 5.154803 4.661275 21.416927 ( 0.0000, 0.0000, 0.0000) 26 O -0.001509 3.118534 25.867268 ( 0.0000, 0.0000, 0.0000) 27 O 4.422157 4.659140 24.598184 ( 0.0000, 0.0000, 0.0000) 28 O 1.964525 4.656322 24.594645 ( 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 3.195770 6.216804 20.173804 ( 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 -0.002091 6.217919 23.373438 ( 0.0000, 0.0000, 0.0000) 38 O 3.196985 6.215316 22.713292 ( 0.0000, 0.0000, 0.0000) 39 O 1.240299 7.770594 21.417971 ( 0.0000, 0.0000, 0.0000) 40 O 5.154203 7.770262 21.417261 ( 0.0000, 0.0000, 0.0000) 41 O -0.002455 6.214767 25.911500 ( 0.0000, 0.0000, 0.0000) 42 O 4.420682 7.768301 24.604652 ( 0.0000, 0.0000, 0.0000) 43 O 1.965910 7.771595 24.602622 ( 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 -0.000289 -0.001976 21.443629 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197405 1.551770 21.446641 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194935 0.002952 24.831792 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001954 1.550810 24.828179 ( 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 3.107004 21.443673 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196862 4.660406 21.443270 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194949 3.103089 24.830917 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000766 6.216172 21.441438 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196891 7.773219 21.444455 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196344 6.215326 24.792323 ( 0.0000, 0.0000, 0.0000) 69 O 3.176201 6.198031 26.510018 ( 0.0000, 0.0000, 0.0000) 70 O 3.193197 3.136646 26.529355 ( 0.0000, 0.0000, 0.0000) 71 O 3.193841 -0.027734 26.530716 ( 0.0000, 0.0000, 0.0000) 72 O 1.978501 1.552945 24.611637 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005813 7.826511 24.778723 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.005708 4.600450 24.779804 ( 0.0000, 0.0000, 0.0000) 75 H 0.700669 6.215096 26.576896 ( 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 01:48:11 -1.83 +inf -547.884661 4 1 iter: 2 01:49:07 -2.38 -2.64 -551.177158 4 1 iter: 3 01:50:02 -2.54 -1.79 -549.539962 4 1 iter: 4 01:50:57 -3.17 -1.99 -548.096607 4 1 iter: 5 01:51:53 -3.51 -2.40 -547.858889 3 1 iter: 6 01:52:48 -3.51 -2.65 -547.685267 3 1 iter: 7 01:53:43 -4.22 -2.84 -547.683614 3 1 iter: 8 01:54:39 -4.47 -2.90 -547.686844 3 1 iter: 9 01:55:34 -4.12 -3.18 -547.731440 3 1 iter: 10 01:56:30 -4.45 -2.72 -547.679398 3 1 iter: 11 01:57:25 -4.24 -3.33 -547.681219 2 1 iter: 12 01:58:20 -4.36 -3.28 -547.661589 3 1 iter: 13 01:59:16 -4.71 -3.36 -547.673549 3 1 iter: 14 02:00:11 -5.03 -3.51 -547.665887 3 1 iter: 15 02:01:07 -5.15 -3.49 -547.679187 2 1 iter: 16 02:02:02 -5.10 -3.20 -547.670840 2 1 iter: 17 02:02:57 -5.05 -3.80 -547.667981 2 1 iter: 18 02:03:52 -5.41 -3.94 -547.668083 2 1 iter: 19 02:04:48 -5.84 -4.05 -547.669579 2 1 iter: 20 02:05:43 -6.14 -3.97 -547.666877 3 1 iter: 21 02:06:38 -6.32 -3.94 -547.670713 2 1 iter: 22 02:07:34 -6.26 -3.83 -547.668899 2 1 iter: 23 02:08:29 -6.45 -4.28 -547.668451 2 1 iter: 24 02:09:24 -6.66 -4.31 -547.669227 1 1 iter: 25 02:10:20 -6.69 -4.32 -547.669197 2 1 iter: 26 02:11:15 -6.93 -4.33 -547.668774 2 1 iter: 27 02:12:10 -6.84 -4.47 -547.670015 2 1 iter: 28 02:13:06 -7.18 -4.25 -547.669193 2 1 iter: 29 02:14:02 -7.07 -4.65 -547.668804 2 1 iter: 30 02:14:57 -7.25 -4.77 -547.669354 2 1 iter: 31 02:15:52 -7.50 -4.55 -547.669062 2 1 Converged after 31 iterations. Dipole moment: (-58.834063, -44.306953, -0.213800) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.128680 Potential: -609.077345 External: +0.000000 XC: -405.414507 Entropy (-ST): -1.733199 Local: +25.560710 -------------------------- Free energy: -548.535661 Extrapolated: -547.669062 Dipole-layer corrected work functions: 5.689885, 6.338537 eV Fermi level: -6.01421 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.15214 0.53258 0 338 -6.09400 0.45969 0 339 -6.08831 0.45147 0 340 -6.04614 0.38609 1 337 -6.10056 0.46892 1 338 -6.02064 0.34405 1 339 -5.99805 0.30645 1 340 -5.98788 0.28970 No gap Forces in eV/Ang: 0 O 0.00137 0.00480 -0.36602 1 O 0.00032 -0.00078 0.46780 2 O -0.45660 -0.00015 -0.66102 3 O 0.45647 -0.00014 -0.66049 4 O 0.00276 -0.00056 0.00568 5 O -0.00178 -0.01369 0.41693 6 O -0.03571 0.00009 -0.04248 7 O 0.03607 -0.00003 -0.04255 8 O -0.01733 -0.14343 0.44746 9 O -0.00214 -0.02432 0.10778 10 O -0.03870 -0.00094 0.04527 11 O 0.03150 0.00010 0.05312 12 O 0.01667 -0.02961 0.16877 13 O 0.09168 -0.00082 0.05385 14 O 0.00143 -0.00744 -0.36566 15 O 0.00043 0.00231 0.46773 16 O -0.45676 0.00146 -0.66028 17 O 0.45653 0.00125 -0.66054 18 O 0.00185 -0.00165 0.00612 19 O -0.00184 -0.00053 0.41949 20 O -0.03458 0.00027 -0.03805 21 O 0.03424 -0.00010 -0.04100 22 O -0.01714 0.13191 0.44384 23 O -0.00192 0.02866 0.12043 24 O -0.01813 -0.01206 0.02409 25 O 0.01612 -0.01641 0.02724 26 O 0.01604 0.02397 0.16469 27 O 0.14449 0.04336 0.10819 28 O -0.09019 0.03145 0.14231 29 O -0.00111 -0.00050 -0.35262 30 O 0.00130 -0.00116 0.46250 31 O -0.45683 -0.00139 -0.66064 32 O 0.45660 -0.00118 -0.66090 33 O -0.00143 -0.00141 -0.01065 34 O 0.00631 -0.00377 0.43991 35 O -0.03258 -0.00285 -0.04163 36 O 0.03227 -0.00235 -0.04442 37 O -0.07745 0.00221 0.27408 38 O 0.00267 -0.00005 0.07861 39 O -0.01904 0.00948 0.02345 40 O 0.01760 0.01276 0.02587 41 O 0.04158 0.00308 1.00727 42 O 0.13537 -0.04763 0.07896 43 O -0.09056 -0.03463 0.11865 44 O 0.00019 0.00002 1.40764 45 O 0.00022 0.00071 1.40591 46 O 0.00048 0.00019 1.40549 47 Ru 0.00009 0.00051 1.62693 48 Ru -0.00007 0.00116 -2.36917 49 Ru -0.00145 -0.00756 0.34889 50 Ru -0.00011 0.00180 -0.25134 51 Ru 0.00433 -0.01250 -0.42456 52 Ru -0.00053 -0.00017 0.00286 53 Ru -0.00474 -0.01458 -0.06117 54 Ti 0.01092 0.00101 -0.25932 55 Ru 0.00010 -0.00088 1.62642 56 Ru -0.00075 -0.00200 -2.36243 57 Ru -0.00180 -0.00209 0.36089 58 Ru -0.00366 -0.01045 -0.25288 59 Ru 0.00417 0.01029 -0.42477 60 Ru -0.00749 0.00194 0.00434 61 Ru -0.00696 0.01050 -0.06194 62 Ru 0.00083 0.00019 1.61799 63 Ru -0.00073 0.00068 -2.36599 64 Ru -0.00426 0.00340 0.37434 65 Ru -0.00357 0.01245 -0.25321 66 Ru -0.00464 -0.00103 0.06501 67 Ru -0.00639 -0.00271 0.00259 68 Ru 0.07087 -0.00519 -0.13655 69 O -0.11721 0.00400 -0.18665 70 O -0.00803 0.04189 -0.10303 71 O -0.00553 -0.03949 -0.10240 72 O -0.08808 -0.00222 0.04396 73 Ti -0.06905 1.43973 -1.46274 74 Ti -0.06988 -1.41036 -1.46343 75 H 0.20983 0.00105 0.58864 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ti O O O O Ru Ti O O O O RuO Ti O Ru ORu O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196940 -0.001397 20.170444 ( 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 -0.001889 -0.005175 23.376467 ( 0.0000, 0.0000, 0.0000) 9 O 3.197593 -0.002441 22.716526 ( 0.0000, 0.0000, 0.0000) 10 O 1.241019 1.551656 21.419752 ( 0.0000, 0.0000, 0.0000) 11 O 5.153900 1.551673 21.418978 ( 0.0000, 0.0000, 0.0000) 12 O -0.001256 -0.014509 25.869595 ( 0.0000, 0.0000, 0.0000) 13 O 4.414186 1.553199 24.615243 ( 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 3.196783 3.107375 20.172737 ( 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 -0.001780 3.109648 23.375660 ( 0.0000, 0.0000, 0.0000) 23 O 3.197614 3.107749 22.710551 ( 0.0000, 0.0000, 0.0000) 24 O 1.239353 4.660638 21.418145 ( 0.0000, 0.0000, 0.0000) 25 O 5.155121 4.660933 21.417460 ( 0.0000, 0.0000, 0.0000) 26 O -0.001186 3.118556 25.870633 ( 0.0000, 0.0000, 0.0000) 27 O 4.424859 4.659941 24.600321 ( 0.0000, 0.0000, 0.0000) 28 O 1.962996 4.656875 24.597457 ( 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 3.195742 6.216776 20.173591 ( 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 -0.003689 6.217964 23.378249 ( 0.0000, 0.0000, 0.0000) 38 O 3.197046 6.215316 22.714885 ( 0.0000, 0.0000, 0.0000) 39 O 1.239915 7.770794 21.418428 ( 0.0000, 0.0000, 0.0000) 40 O 5.154552 7.770530 21.417767 ( 0.0000, 0.0000, 0.0000) 41 O -0.002835 6.214835 25.929273 ( 0.0000, 0.0000, 0.0000) 42 O 4.423192 7.767400 24.606165 ( 0.0000, 0.0000, 0.0000) 43 O 1.964382 7.770970 24.604920 ( 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 -0.000197 -0.002222 21.434931 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197394 1.551768 21.446695 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194795 0.002343 24.831165 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001725 1.550826 24.823154 ( 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 -0.000208 3.107204 21.434977 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196707 4.660426 21.443347 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194764 3.103622 24.830268 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000846 6.216151 21.443302 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196758 7.773184 21.444496 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197677 6.215206 24.791011 ( 0.0000, 0.0000, 0.0000) 69 O 3.173873 6.198125 26.504857 ( 0.0000, 0.0000, 0.0000) 70 O 3.193043 3.137478 26.526721 ( 0.0000, 0.0000, 0.0000) 71 O 3.193737 -0.028518 26.528090 ( 0.0000, 0.0000, 0.0000) 72 O 1.976722 1.552900 24.612468 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.007146 7.854189 24.749876 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.007054 4.573348 24.750900 ( 0.0000, 0.0000, 0.0000) 75 H 0.706069 6.215119 26.589978 ( 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 02:18:03 -1.83 +inf -548.488578 4 1 iter: 2 02:18:58 -1.90 -2.34 -574.135962 37 1 iter: 3 02:19:54 -2.06 -1.46 -549.477536 4 1 iter: 4 02:20:49 -2.93 -2.03 -548.281385 4 1 iter: 5 02:21:44 -3.49 -2.47 -547.949329 3 1 iter: 6 02:22:40 -3.65 -2.82 -547.865318 3 1 iter: 7 02:23:35 -4.35 -2.74 -547.872495 3 1 iter: 8 02:24:30 -4.27 -2.85 -547.876026 2 1 iter: 9 02:25:26 -4.04 -3.04 -547.835966 3 1 iter: 10 02:26:21 -4.48 -3.03 -547.845834 3 1 iter: 11 02:27:17 -4.16 -3.32 -547.882483 3 1 iter: 12 02:28:12 -4.47 -2.89 -547.843089 3 1 iter: 13 02:29:07 -4.56 -3.34 -547.854643 3 1 iter: 14 02:30:02 -4.85 -3.18 -547.837380 3 1 iter: 15 02:30:58 -5.00 -3.59 -547.840137 2 1 iter: 16 02:31:54 -4.91 -3.28 -547.847148 2 1 iter: 17 02:32:49 -5.21 -3.54 -547.837031 3 1 iter: 18 02:33:44 -5.72 -3.80 -547.837516 2 1 iter: 19 02:34:39 -6.10 -3.89 -547.839855 2 1 iter: 20 02:35:35 -6.22 -4.08 -547.840447 2 1 iter: 21 02:36:30 -6.46 -3.89 -547.839203 2 1 iter: 22 02:37:25 -6.50 -4.21 -547.839749 2 1 iter: 23 02:38:21 -6.44 -4.30 -547.838416 2 1 iter: 24 02:39:16 -6.62 -4.42 -547.837947 2 1 iter: 25 02:40:12 -6.80 -4.08 -547.840260 2 1 iter: 26 02:41:07 -6.96 -4.43 -547.838854 2 1 iter: 27 02:42:02 -7.17 -4.62 -547.839099 2 1 iter: 28 02:42:57 -7.43 -4.70 -547.839210 2 1 Converged after 28 iterations. Dipole moment: (-58.627274, -43.821786, -0.247400) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +441.394035 Potential: -608.624301 External: +0.000000 XC: -405.314999 Entropy (-ST): -1.717620 Local: +25.564865 -------------------------- Free energy: -548.698020 Extrapolated: -547.839210 Dipole-layer corrected work functions: 5.689566, 6.440157 eV Fermi level: -6.06486 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.20382 0.53369 0 338 -6.14441 0.45934 0 339 -6.13892 0.45142 0 340 -6.09307 0.38003 1 337 -6.15163 0.46951 1 338 -6.07334 0.34746 1 339 -6.05086 0.31004 1 340 -6.03636 0.28614 No gap Forces in eV/Ang: 0 O 0.00149 0.01155 -0.36190 1 O 0.00028 -0.00193 0.47068 2 O -0.45550 -0.00014 -0.66090 3 O 0.45534 -0.00013 -0.66030 4 O 0.00215 -0.00349 0.00951 5 O -0.00211 -0.01537 0.37496 6 O -0.03845 0.00011 -0.03970 7 O 0.03869 -0.00004 -0.03945 8 O -0.00946 -0.07013 0.23163 9 O -0.00185 -0.01335 0.07285 10 O -0.03195 -0.00145 0.03141 11 O 0.02762 -0.00070 0.03730 12 O 0.01293 0.12870 0.13068 13 O 0.01188 -0.00197 0.02410 14 O 0.00154 -0.01432 -0.36154 15 O 0.00040 0.00339 0.47056 16 O -0.45546 0.00140 -0.65995 17 O 0.45525 0.00118 -0.66024 18 O 0.00137 0.00161 0.01017 19 O -0.00217 0.00111 0.37729 20 O -0.03469 -0.00048 -0.03633 21 O 0.03438 -0.00079 -0.03923 22 O -0.01293 0.05987 0.23550 23 O -0.00175 0.01780 0.08953 24 O -0.00665 -0.01825 0.01149 25 O 0.00207 -0.02335 0.01151 26 O 0.01379 -0.13172 0.12553 27 O -0.02860 0.04404 0.05033 28 O 0.08540 0.02714 0.07569 29 O -0.00094 -0.00045 -0.34303 30 O 0.00134 -0.00114 0.46695 31 O -0.45553 -0.00133 -0.66029 32 O 0.45532 -0.00112 -0.66059 33 O -0.00148 -0.00124 -0.00689 34 O 0.00625 -0.00387 0.44147 35 O -0.03273 -0.00217 -0.03986 36 O 0.03245 -0.00170 -0.04260 37 O -0.06403 -0.00248 -0.00240 38 O 0.00455 -0.00073 0.03444 39 O -0.00711 0.01564 0.01025 40 O 0.00333 0.02022 0.00984 41 O 0.05400 0.00051 0.34020 42 O -0.03382 -0.04558 0.01919 43 O 0.07484 -0.03239 0.04655 44 O 0.00018 0.00074 1.40563 45 O 0.00020 0.00001 1.40392 46 O 0.00053 0.00019 1.40420 47 Ru 0.00013 0.00208 1.62367 48 Ru -0.00006 0.00115 -2.37087 49 Ru -0.00124 -0.00815 0.34551 50 Ru -0.00018 0.00196 -0.26562 51 Ru 0.00211 -0.00100 -0.34637 52 Ru 0.00221 0.00052 0.04356 53 Ru -0.00858 -0.05979 -0.03909 54 Ti 0.00641 0.00307 0.00613 55 Ru 0.00014 -0.00245 1.62316 56 Ru -0.00081 -0.00338 -2.36314 57 Ru -0.00161 -0.00139 0.35767 58 Ru -0.00435 0.00936 -0.25493 59 Ru 0.00199 -0.00147 -0.34480 60 Ru -0.00517 0.00894 0.02467 61 Ru -0.00911 0.05310 -0.03969 62 Ru 0.00088 0.00020 1.61112 63 Ru -0.00079 0.00208 -2.36667 64 Ru -0.00413 0.00326 0.36925 65 Ru -0.00429 -0.00737 -0.25526 66 Ru -0.00221 -0.00117 0.19878 67 Ru -0.00427 -0.01027 0.02274 68 Ru 0.02653 0.00016 -0.04407 69 O -0.08347 0.00934 -0.14651 70 O -0.00924 0.03027 -0.07235 71 O -0.00600 -0.02869 -0.06962 72 O -0.01352 -0.00316 0.01581 73 Ti -0.00866 0.73425 -0.73620 74 Ti -0.00767 -0.74571 -0.73111 75 H 0.11565 -0.00350 0.47927 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ti O O O O Ru Ti O O O O RuO Ti O O ORu O Ru 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 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 3.197014 -0.001492 20.170731 ( 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 -0.002247 -0.007930 23.385427 ( 0.0000, 0.0000, 0.0000) 9 O 3.197532 -0.002946 22.719129 ( 0.0000, 0.0000, 0.0000) 10 O 1.239934 1.551612 21.420867 ( 0.0000, 0.0000, 0.0000) 11 O 5.154825 1.551656 21.420299 ( 0.0000, 0.0000, 0.0000) 12 O -0.000811 -0.011247 25.874095 ( 0.0000, 0.0000, 0.0000) 13 O 4.415114 1.553142 24.616200 ( 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 3.196831 3.107407 20.173044 ( 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 -0.002228 3.112068 23.384705 ( 0.0000, 0.0000, 0.0000) 23 O 3.197557 3.108399 22.713671 ( 0.0000, 0.0000, 0.0000) 24 O 1.239060 4.660083 21.418597 ( 0.0000, 0.0000, 0.0000) 25 O 5.155280 4.660217 21.417934 ( 0.0000, 0.0000, 0.0000) 26 O -0.000723 3.115173 25.874973 ( 0.0000, 0.0000, 0.0000) 27 O 4.425026 4.661337 24.602319 ( 0.0000, 0.0000, 0.0000) 28 O 1.964672 4.657751 24.600338 ( 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 3.195694 6.216735 20.173343 ( 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 -0.005867 6.217914 23.379763 ( 0.0000, 0.0000, 0.0000) 38 O 3.197184 6.215296 22.716303 ( 0.0000, 0.0000, 0.0000) 39 O 1.239604 7.771264 21.418844 ( 0.0000, 0.0000, 0.0000) 40 O 5.154753 7.771141 21.418188 ( 0.0000, 0.0000, 0.0000) 41 O -0.001865 6.214863 25.943548 ( 0.0000, 0.0000, 0.0000) 42 O 4.423166 7.765930 24.607157 ( 0.0000, 0.0000, 0.0000) 43 O 1.965785 7.769931 24.606880 ( 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 -0.000112 -0.002330 21.423113 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197448 1.551781 21.447834 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194527 0.000598 24.830006 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001484 1.550911 24.821664 ( 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 3.107233 21.423200 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196522 4.660659 21.444004 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194467 3.105169 24.829086 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000929 6.216114 21.449041 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196604 7.772910 21.445091 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198794 6.215168 24.789555 ( 0.0000, 0.0000, 0.0000) 69 O 3.170947 6.198399 26.499264 ( 0.0000, 0.0000, 0.0000) 70 O 3.192753 3.138534 26.523932 ( 0.0000, 0.0000, 0.0000) 71 O 3.193547 -0.029516 26.525374 ( 0.0000, 0.0000, 0.0000) 72 O 1.975780 1.552803 24.613147 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.007807 7.882264 24.721412 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.007691 4.545145 24.722542 ( 0.0000, 0.0000, 0.0000) 75 H 0.711138 6.215035 26.606983 ( 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 02:45:08 -1.81 +inf -548.632916 4 1 iter: 2 02:46:03 -1.86 -2.31 -576.483515 36 1 iter: 3 02:46:59 -2.03 -1.45 -549.192242 33 1 iter: 4 02:47:54 -2.91 -2.10 -548.288750 4 1 iter: 5 02:48:50 -3.52 -2.55 -548.031128 3 1 iter: 6 02:49:45 -3.68 -2.83 -547.951895 3 1 iter: 7 02:50:41 -4.37 -2.78 -547.957570 3 1 iter: 8 02:51:36 -4.26 -2.87 -547.959281 2 1 iter: 9 02:52:32 -4.11 -3.05 -547.933480 3 1 iter: 10 02:53:27 -4.43 -3.07 -547.936067 3 1 iter: 11 02:54:23 -4.15 -3.31 -547.963525 3 1 iter: 12 02:55:18 -4.61 -2.93 -547.927153 3 1 iter: 13 02:56:13 -4.57 -3.34 -547.943411 3 1 iter: 14 02:57:09 -4.85 -3.16 -547.925331 3 1 iter: 15 02:58:04 -4.89 -3.57 -547.927393 2 1 iter: 16 02:59:00 -4.86 -3.61 -547.926241 2 1 iter: 17 02:59:55 -5.32 -3.88 -547.925204 2 1 iter: 18 03:00:50 -5.77 -3.75 -547.929408 2 1 iter: 19 03:01:46 -5.83 -3.57 -547.929594 3 1 iter: 20 03:02:42 -6.39 -3.96 -547.927466 2 1 iter: 21 03:03:37 -6.51 -4.05 -547.926688 2 1 iter: 22 03:04:32 -6.57 -4.22 -547.928036 2 1 iter: 23 03:05:28 -6.71 -4.03 -547.927017 2 1 iter: 24 03:06:24 -6.82 -4.39 -547.926910 2 1 iter: 25 03:07:19 -6.72 -4.48 -547.927425 2 1 iter: 26 03:08:15 -6.85 -4.36 -547.927132 2 1 iter: 27 03:09:10 -6.98 -4.21 -547.926655 2 1 iter: 28 03:10:06 -7.61 -4.81 -547.926973 2 1 Converged after 28 iterations. Dipole moment: (-58.519553, -43.534986, -0.277989) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +441.400725 Potential: -608.705310 External: +0.000000 XC: -405.335931 Entropy (-ST): -1.700503 Local: +25.563795 -------------------------- Free energy: -548.777224 Extrapolated: -547.926973 Dipole-layer corrected work functions: 5.688585, 6.531979 eV Fermi level: -6.11028 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.25009 0.53458 0 338 -6.19040 0.46015 0 339 -6.18415 0.45114 0 340 -6.13493 0.37420 1 337 -6.19771 0.47042 1 338 -6.12168 0.35231 1 339 -6.09869 0.31404 1 340 -6.07979 0.28290 No gap Forces in eV/Ang: 0 O 0.00168 0.01906 -0.35838 1 O 0.00023 -0.00360 0.47294 2 O -0.45489 -0.00012 -0.66017 3 O 0.45472 -0.00012 -0.65949 4 O 0.00124 -0.00566 0.02042 5 O -0.00250 -0.01544 0.31868 6 O -0.04113 0.00015 -0.03659 7 O 0.04127 -0.00003 -0.03607 8 O 0.00687 0.02887 -0.08309 9 O -0.00190 -0.00025 0.03196 10 O -0.01515 -0.00205 0.00518 11 O 0.01467 -0.00160 0.00851 12 O 0.01005 0.19165 0.08608 13 O -0.04540 -0.00347 -0.00332 14 O 0.00172 -0.02188 -0.35804 15 O 0.00036 0.00496 0.47273 16 O -0.45488 0.00122 -0.65888 17 O 0.45468 0.00099 -0.65922 18 O 0.00059 0.00436 0.02090 19 O -0.00249 0.00119 0.32116 20 O -0.03451 -0.00176 -0.03519 21 O 0.03422 -0.00200 -0.03800 22 O 0.00641 -0.03508 -0.07990 23 O -0.00158 0.00422 0.04558 24 O 0.00235 -0.02198 -0.00040 25 O -0.00792 -0.02801 -0.00386 26 O 0.01119 -0.19458 0.08362 27 O -0.10242 0.04038 -0.00732 28 O 0.12532 0.01968 0.00066 29 O -0.00082 -0.00050 -0.33330 30 O 0.00141 -0.00108 0.47061 31 O -0.45493 -0.00115 -0.65921 32 O 0.45473 -0.00094 -0.65954 33 O -0.00171 -0.00117 0.00048 34 O 0.00652 -0.00403 0.45974 35 O -0.03257 -0.00102 -0.03865 36 O 0.03231 -0.00059 -0.04128 37 O -0.04693 -0.00507 -0.15933 38 O 0.00369 -0.00156 -0.01115 39 O 0.00231 0.01909 -0.00273 40 O -0.00688 0.02512 -0.00625 41 O 0.20679 -0.00273 0.06381 42 O -0.10047 -0.04143 -0.02529 43 O 0.12003 -0.02604 -0.03109 44 O 0.00016 0.00106 1.40804 45 O 0.00019 -0.00025 1.40638 46 O 0.00057 0.00017 1.40753 47 Ru 0.00018 0.00330 1.62211 48 Ru -0.00007 0.00111 -2.37105 49 Ru -0.00102 -0.00858 0.34634 50 Ru -0.00027 0.00213 -0.29022 51 Ru -0.00040 0.00504 -0.23147 52 Ru 0.00378 0.00134 0.07629 53 Ru -0.00278 -0.05604 0.01362 54 Ti -0.00025 -0.00023 0.22892 55 Ru 0.00019 -0.00367 1.62163 56 Ru -0.00085 -0.00470 -2.36311 57 Ru -0.00142 -0.00080 0.35875 58 Ru -0.00520 0.04457 -0.25695 59 Ru -0.00073 -0.00801 -0.23115 60 Ru -0.00206 0.00982 0.03269 61 Ru -0.00017 0.04832 0.01170 62 Ru 0.00093 0.00020 1.60563 63 Ru -0.00082 0.00345 -2.36656 64 Ru -0.00402 0.00303 0.36608 65 Ru -0.00514 -0.04264 -0.25741 66 Ru -0.00197 -0.00154 0.21616 67 Ru -0.00143 -0.01215 0.02995 68 Ru 0.00413 0.00206 0.05725 69 O -0.06438 0.01881 -0.08636 70 O -0.01096 0.01349 -0.05573 71 O -0.00739 -0.01428 -0.05340 72 O 0.03829 -0.00440 -0.00848 73 Ti 0.02299 0.23256 -0.28866 74 Ti 0.02486 -0.23740 -0.26464 75 H -0.09850 -0.00133 0.25226 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ti O O O O Ru Ti O O O O Ru Ti O O ORu O Ru 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 3.197071 -0.001648 20.171291 ( 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 -0.002238 -0.008515 23.387529 ( 0.0000, 0.0000, 0.0000) 9 O 3.197465 -0.003173 22.720930 ( 0.0000, 0.0000, 0.0000) 10 O 1.239168 1.551550 21.421438 ( 0.0000, 0.0000, 0.0000) 11 O 5.155511 1.551615 21.421028 ( 0.0000, 0.0000, 0.0000) 12 O -0.000404 -0.006204 25.877815 ( 0.0000, 0.0000, 0.0000) 13 O 4.414648 1.553045 24.616570 ( 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 3.196864 3.107508 20.173622 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.002257 3.112392 23.386907 ( 0.0000, 0.0000, 0.0000) 23 O 3.197499 3.108770 22.715963 ( 0.0000, 0.0000, 0.0000) 24 O 1.238972 4.659395 21.418797 ( 0.0000, 0.0000, 0.0000) 25 O 5.155199 4.659333 21.418073 ( 0.0000, 0.0000, 0.0000) 26 O -0.000287 3.110017 25.878576 ( 0.0000, 0.0000, 0.0000) 27 O 4.423283 4.662785 24.603059 ( 0.0000, 0.0000, 0.0000) 28 O 1.967592 4.658550 24.601627 ( 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 3.195638 6.216692 20.173249 ( 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 -0.007772 6.217791 23.377586 ( 0.0000, 0.0000, 0.0000) 38 O 3.197314 6.215255 22.716707 ( 0.0000, 0.0000, 0.0000) 39 O 1.239507 7.771856 21.418979 ( 0.0000, 0.0000, 0.0000) 40 O 5.154713 7.771918 21.418253 ( 0.0000, 0.0000, 0.0000) 41 O 0.002918 6.214805 25.952053 ( 0.0000, 0.0000, 0.0000) 42 O 4.421393 7.764424 24.607127 ( 0.0000, 0.0000, 0.0000) 43 O 1.968503 7.768931 24.607130 ( 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 -0.000084 -0.002290 21.413230 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197547 1.551814 21.449880 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194380 -0.001141 24.829760 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001388 1.550936 24.825558 ( 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 -0.000108 3.107096 21.413335 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196400 4.660951 21.444934 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194365 3.106665 24.828787 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001014 6.216065 21.455619 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196509 7.772551 21.445936 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199432 6.215189 24.789894 ( 0.0000, 0.0000, 0.0000) 69 O 3.168287 6.198914 26.495254 ( 0.0000, 0.0000, 0.0000) 70 O 3.192397 3.139270 26.521592 ( 0.0000, 0.0000, 0.0000) 71 O 3.193307 -0.030247 26.523107 ( 0.0000, 0.0000, 0.0000) 72 O 1.976091 1.552669 24.613293 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.007699 7.900236 24.702233 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.007533 4.527080 24.703928 ( 0.0000, 0.0000, 0.0000) 75 H 0.711309 6.214981 26.619640 ( 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 03:12:12 -2.12 +inf -548.266176 4 1 iter: 2 03:13:08 -2.24 -2.53 -559.677710 4 1 iter: 3 03:14:03 -2.36 -1.59 -548.976374 4 1 iter: 4 03:14:59 -3.17 -2.14 -548.266718 4 1 iter: 5 03:15:55 -3.78 -2.54 -548.110505 3 1 iter: 6 03:16:50 -3.80 -2.73 -547.979476 3 1 iter: 7 03:17:45 -4.56 -2.92 -547.975617 3 1 iter: 8 03:18:41 -4.46 -3.01 -547.961162 3 1 iter: 9 03:19:36 -4.50 -3.27 -547.954084 2 1 iter: 10 03:20:32 -4.71 -3.45 -547.957082 3 1 iter: 11 03:21:27 -4.50 -3.38 -547.989755 3 1 iter: 12 03:22:23 -4.85 -2.94 -547.953315 3 1 iter: 13 03:23:18 -5.11 -3.45 -547.959824 3 1 iter: 14 03:24:13 -5.26 -3.46 -547.951953 3 1 iter: 15 03:25:09 -5.32 -3.72 -547.956042 2 1 iter: 16 03:26:04 -5.31 -3.76 -547.951217 2 1 iter: 17 03:27:00 -5.64 -3.69 -547.953647 2 1 iter: 18 03:27:55 -5.74 -4.16 -547.955869 2 1 iter: 19 03:28:50 -6.32 -3.81 -547.954715 2 1 iter: 20 03:29:46 -6.56 -4.09 -547.954573 2 1 iter: 21 03:30:41 -6.73 -4.15 -547.953571 2 1 iter: 22 03:31:37 -7.21 -4.42 -547.954135 2 1 iter: 23 03:32:32 -7.48 -4.47 -547.953857 2 1 Converged after 23 iterations. Dipole moment: (-58.725034, -43.647469, -0.292005) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.443267 Potential: -609.563909 External: +0.000000 XC: -405.525452 Entropy (-ST): -1.690890 Local: +25.537682 -------------------------- Free energy: -548.799302 Extrapolated: -547.953857 Dipole-layer corrected work functions: 5.687825, 6.573745 eV Fermi level: -6.13078 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.27064 0.53463 0 338 -6.21168 0.46126 0 339 -6.20458 0.45104 0 340 -6.15316 0.37047 1 337 -6.21867 0.47106 1 338 -6.14417 0.35561 1 339 -6.12072 0.31657 1 340 -6.09898 0.28077 No gap Forces in eV/Ang: 0 O 0.00185 0.02410 -0.35467 1 O 0.00019 -0.00439 0.47501 2 O -0.45587 -0.00010 -0.65942 3 O 0.45569 -0.00010 -0.65870 4 O 0.00058 -0.00554 0.03232 5 O -0.00297 -0.01485 0.27543 6 O -0.04346 0.00020 -0.03353 7 O 0.04356 -0.00001 -0.03287 8 O 0.01173 0.06861 -0.19342 9 O -0.00119 0.00608 0.00972 10 O -0.00018 -0.00248 -0.01600 11 O 0.00182 -0.00220 -0.01333 12 O 0.00708 0.15455 0.04400 13 O -0.05196 -0.00447 -0.01540 14 O 0.00189 -0.02700 -0.35433 15 O 0.00034 0.00566 0.47473 16 O -0.45586 0.00059 -0.65788 17 O 0.45568 0.00036 -0.65825 18 O -0.00007 0.00435 0.03326 19 O -0.00294 0.00052 0.27817 20 O -0.03484 -0.00332 -0.03418 21 O 0.03459 -0.00350 -0.03694 22 O 0.01297 -0.07365 -0.19554 23 O -0.00098 -0.00340 0.02024 24 O 0.00473 -0.01982 -0.00831 25 O -0.01003 -0.02662 -0.01380 26 O 0.00913 -0.14669 0.04440 27 O -0.06424 0.03922 -0.02626 28 O 0.06954 0.01734 -0.04114 29 O -0.00087 -0.00049 -0.32625 30 O 0.00148 -0.00103 0.47306 31 O -0.45590 -0.00054 -0.65819 32 O 0.45572 -0.00032 -0.65856 33 O -0.00184 -0.00123 0.00844 34 O 0.00668 -0.00428 0.47623 35 O -0.03293 0.00041 -0.03758 36 O 0.03271 0.00081 -0.04015 37 O -0.04260 -0.00566 -0.12709 38 O 0.00146 -0.00165 -0.03507 39 O 0.00454 0.01698 -0.01144 40 O -0.00885 0.02422 -0.01674 41 O 0.14476 0.00498 -0.21426 42 O -0.06513 -0.03709 -0.03502 43 O 0.07573 -0.02134 -0.06669 44 O 0.00017 0.00192 1.41175 45 O 0.00019 -0.00106 1.41015 46 O 0.00062 0.00012 1.41253 47 Ru 0.00021 0.00461 1.62247 48 Ru -0.00009 0.00108 -2.37056 49 Ru -0.00092 -0.00747 0.35328 50 Ru -0.00019 0.00221 -0.31615 51 Ru -0.00052 0.01490 -0.12478 52 Ru 0.00275 0.00173 0.08230 53 Ru 0.00192 -0.01147 -0.00387 54 Ti -0.00325 -0.00146 0.28941 55 Ru 0.00022 -0.00497 1.62199 56 Ru -0.00090 -0.00636 -2.36130 57 Ru -0.00137 -0.00168 0.36578 58 Ru -0.00573 0.07547 -0.25896 59 Ru -0.00087 -0.01596 -0.12256 60 Ru -0.00094 0.00509 0.02667 61 Ru 0.00533 0.00358 -0.00563 62 Ru 0.00098 0.00019 1.60371 63 Ru -0.00087 0.00515 -2.36460 64 Ru -0.00399 0.00275 0.36793 65 Ru -0.00569 -0.07354 -0.25941 66 Ru -0.00162 -0.00208 0.08774 67 Ru -0.00064 -0.00825 0.02345 68 Ru -0.01132 0.00072 0.04793 69 O -0.05664 0.01914 0.01331 70 O -0.01237 0.00243 0.00123 71 O -0.00927 -0.00548 0.00412 72 O 0.04635 -0.00532 -0.01776 73 Ti 0.04942 -0.07436 -0.04617 74 Ti 0.05486 0.06605 -0.02575 75 H -0.10713 -0.00168 0.22377 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ti O O O O Ru Ti O O O O Ru Ti O O ORu O O Ru 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 3.197096 -0.001778 20.171990 ( 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 -0.002039 -0.007576 23.385025 ( 0.0000, 0.0000, 0.0000) 9 O 3.197427 -0.003140 22.721598 ( 0.0000, 0.0000, 0.0000) 10 O 1.238966 1.551492 21.421318 ( 0.0000, 0.0000, 0.0000) 11 O 5.155718 1.551567 21.420996 ( 0.0000, 0.0000, 0.0000) 12 O -0.000173 -0.002541 25.879545 ( 0.0000, 0.0000, 0.0000) 13 O 4.413710 1.552945 24.616446 ( 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 3.196871 3.107604 20.174342 ( 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 -0.002048 3.111300 23.384391 ( 0.0000, 0.0000, 0.0000) 23 O 3.197467 3.108820 22.716936 ( 0.0000, 0.0000, 0.0000) 24 O 1.239018 4.658884 21.418722 ( 0.0000, 0.0000, 0.0000) 25 O 5.155022 4.658656 21.417890 ( 0.0000, 0.0000, 0.0000) 26 O -0.000014 3.106470 25.880281 ( 0.0000, 0.0000, 0.0000) 27 O 4.421974 4.663860 24.602870 ( 0.0000, 0.0000, 0.0000) 28 O 1.969276 4.659086 24.601335 ( 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 3.195591 6.216660 20.173367 ( 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 -0.009004 6.217665 23.375345 ( 0.0000, 0.0000, 0.0000) 38 O 3.197369 6.215217 22.716248 ( 0.0000, 0.0000, 0.0000) 39 O 1.239547 7.772292 21.418834 ( 0.0000, 0.0000, 0.0000) 40 O 5.154566 7.772526 21.418002 ( 0.0000, 0.0000, 0.0000) 41 O 0.006694 6.214877 25.951535 ( 0.0000, 0.0000, 0.0000) 42 O 4.420058 7.763375 24.606598 ( 0.0000, 0.0000, 0.0000) 43 O 1.970247 7.768277 24.606150 ( 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 -0.000084 -0.002029 21.408495 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197617 1.551851 21.451788 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194390 -0.001635 24.829404 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001416 1.550919 24.831231 ( 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 -0.000117 3.106795 21.408643 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196351 4.661112 21.445614 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194442 3.106960 24.828389 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001070 6.216017 21.458483 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196472 7.772320 21.446539 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199459 6.215205 24.790275 ( 0.0000, 0.0000, 0.0000) 69 O 3.166578 6.199365 26.494833 ( 0.0000, 0.0000, 0.0000) 70 O 3.192089 3.139518 26.521164 ( 0.0000, 0.0000, 0.0000) 71 O 3.193082 -0.030546 26.522749 ( 0.0000, 0.0000, 0.0000) 72 O 1.976895 1.552544 24.613068 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006875 7.904615 24.695722 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.006601 4.522537 24.697906 ( 0.0000, 0.0000, 0.0000) 75 H 0.709532 6.214937 26.626810 ( 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 03:34:39 -2.89 +inf -548.073201 2 1 iter: 2 03:35:35 -2.28 -2.49 -559.896543 3 1 iter: 3 03:36:30 -2.56 -1.58 -548.181301 4 1 iter: 4 03:37:26 -3.21 -2.57 -548.018918 3 1 iter: 5 03:38:21 -3.54 -2.87 -547.966627 3 1 iter: 6 03:39:17 -4.14 -3.55 -547.967600 3 1 iter: 7 03:40:12 -4.62 -3.63 -547.962898 3 1 iter: 8 03:41:07 -4.94 -3.67 -547.966287 3 1 iter: 9 03:42:03 -5.10 -3.71 -547.961871 2 1 iter: 10 03:42:58 -5.56 -3.95 -547.963067 2 1 iter: 11 03:43:54 -5.65 -3.89 -547.959667 2 1 iter: 12 03:44:49 -5.92 -3.65 -547.961193 2 1 iter: 13 03:45:45 -6.08 -3.98 -547.960878 2 1 iter: 14 03:46:40 -6.31 -4.19 -547.963049 2 1 iter: 15 03:47:36 -6.79 -4.40 -547.962162 2 1 iter: 16 03:48:31 -6.86 -4.53 -547.962624 2 1 iter: 17 03:49:27 -7.05 -4.61 -547.962442 2 1 iter: 18 03:50:22 -7.41 -4.74 -547.962131 2 1 Converged after 18 iterations. Dipole moment: (-58.968655, -43.959688, -0.292436) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.628471 Potential: -609.720020 External: +0.000000 XC: -405.560619 Entropy (-ST): -1.688785 Local: +25.534429 -------------------------- Free energy: -548.806524 Extrapolated: -547.962131 Dipole-layer corrected work functions: 5.688594, 6.575821 eV Fermi level: -6.13221 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.27217 0.53475 0 338 -6.21379 0.46224 0 339 -6.20567 0.45055 0 340 -6.15437 0.37012 1 337 -6.21945 0.47016 1 338 -6.14549 0.35544 1 339 -6.12244 0.31706 1 340 -6.09995 0.28004 No gap Forces in eV/Ang: 0 O 0.00193 0.02333 -0.35579 1 O 0.00018 -0.00553 0.47670 2 O -0.45592 -0.00006 -0.65957 3 O 0.45574 -0.00005 -0.65884 4 O 0.00015 -0.00378 0.03195 5 O -0.00328 -0.01419 0.23816 6 O -0.04403 0.00024 -0.03259 7 O 0.04413 0.00002 -0.03192 8 O 0.00784 0.05097 -0.15985 9 O -0.00030 0.00524 0.00324 10 O 0.01330 -0.00202 -0.03577 11 O -0.01049 -0.00192 -0.03298 12 O 0.00567 0.06194 0.00519 13 O -0.03178 -0.00404 -0.01319 14 O 0.00196 -0.02630 -0.35547 15 O 0.00035 0.00681 0.47639 16 O -0.45610 0.00079 -0.65781 17 O 0.45591 0.00055 -0.65821 18 O -0.00040 0.00260 0.03346 19 O -0.00327 -0.00006 0.24146 20 O -0.03515 -0.00403 -0.03435 21 O 0.03492 -0.00417 -0.03706 22 O 0.00817 -0.05330 -0.15574 23 O -0.00023 -0.00381 0.01236 24 O 0.00238 -0.01313 -0.01046 25 O -0.00635 -0.01967 -0.01566 26 O 0.00684 -0.05123 0.00797 27 O -0.00520 0.02803 -0.02333 28 O 0.01082 0.00915 -0.04775 29 O -0.00094 -0.00045 -0.32704 30 O 0.00152 -0.00105 0.47392 31 O -0.45613 -0.00080 -0.65811 32 O 0.45594 -0.00057 -0.65851 33 O -0.00186 -0.00136 0.00932 34 O 0.00735 -0.00451 0.49006 35 O -0.03329 0.00103 -0.03770 36 O 0.03309 0.00141 -0.04020 37 O -0.03931 -0.00378 -0.04936 38 O 0.00056 -0.00093 -0.03244 39 O 0.00166 0.01092 -0.01342 40 O -0.00485 0.01835 -0.01845 41 O 0.15055 0.00391 -0.23235 42 O -0.00704 -0.02395 -0.02808 43 O 0.01859 -0.00880 -0.06639 44 O 0.00019 0.00113 1.40797 45 O 0.00021 -0.00017 1.40637 46 O 0.00065 0.00003 1.40879 47 Ru 0.00020 0.00383 1.62243 48 Ru -0.00012 0.00113 -2.37546 49 Ru -0.00090 -0.00690 0.35790 50 Ru -0.00006 0.00234 -0.33351 51 Ru 0.00022 0.01397 -0.08452 52 Ru 0.00131 0.00161 0.06229 53 Ru 0.00404 0.00252 0.00030 54 Ti -0.00273 -0.00090 0.23574 55 Ru 0.00022 -0.00412 1.62193 56 Ru -0.00094 -0.00570 -2.36740 57 Ru -0.00140 -0.00207 0.37038 58 Ru -0.00595 0.08976 -0.26527 59 Ru -0.00011 -0.01458 -0.08186 60 Ru -0.00102 -0.00082 0.01574 61 Ru 0.00661 -0.00960 -0.00243 62 Ru 0.00101 0.00011 1.60341 63 Ru -0.00090 0.00446 -2.37050 64 Ru -0.00403 0.00249 0.36652 65 Ru -0.00592 -0.08795 -0.26569 66 Ru -0.00387 -0.00217 -0.00163 67 Ru -0.00088 -0.00273 0.01268 68 Ru -0.00521 -0.00173 0.04811 69 O -0.04718 0.01720 0.03602 70 O -0.01200 0.00163 0.00632 71 O -0.00954 -0.00536 0.00771 72 O 0.03135 -0.00491 -0.01389 73 Ti 0.04448 -0.10847 0.03917 74 Ti 0.04726 0.09911 0.05235 75 H -0.15144 -0.00136 0.15591 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O O Ru Ti O O O O Ru Ti O O ORu O O Ru 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 3.197123 -0.002000 20.173509 ( 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 -0.001637 -0.005332 23.378312 ( 0.0000, 0.0000, 0.0000) 9 O 3.197384 -0.002968 22.722290 ( 0.0000, 0.0000, 0.0000) 10 O 1.239178 1.551383 21.420172 ( 0.0000, 0.0000, 0.0000) 11 O 5.155591 1.551470 21.420007 ( 0.0000, 0.0000, 0.0000) 12 O 0.000196 0.002262 25.881196 ( 0.0000, 0.0000, 0.0000) 13 O 4.411981 1.552741 24.615985 ( 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 3.196866 3.107761 20.175923 ( 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 -0.001629 3.108864 23.377807 ( 0.0000, 0.0000, 0.0000) 23 O 3.197432 3.108761 22.718157 ( 0.0000, 0.0000, 0.0000) 24 O 1.239124 4.658064 21.418367 ( 0.0000, 0.0000, 0.0000) 25 O 5.154690 4.657501 21.417293 ( 0.0000, 0.0000, 0.0000) 26 O 0.000423 3.102070 25.881988 ( 0.0000, 0.0000, 0.0000) 27 O 4.420746 4.665621 24.602053 ( 0.0000, 0.0000, 0.0000) 28 O 1.970975 4.659836 24.599750 ( 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 3.195497 6.216592 20.173730 ( 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 -0.011203 6.217447 23.372184 ( 0.0000, 0.0000, 0.0000) 38 O 3.197433 6.215156 22.714934 ( 0.0000, 0.0000, 0.0000) 39 O 1.239626 7.772985 21.418333 ( 0.0000, 0.0000, 0.0000) 40 O 5.154305 7.773583 21.417263 ( 0.0000, 0.0000, 0.0000) 41 O 0.014775 6.215030 25.945384 ( 0.0000, 0.0000, 0.0000) 42 O 4.418767 7.761754 24.605357 ( 0.0000, 0.0000, 0.0000) 43 O 1.972204 7.767437 24.603434 ( 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 -0.000079 -0.001417 21.401857 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197717 1.551930 21.455239 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194528 -0.001937 24.828985 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001520 1.550882 24.842874 ( 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 3.106127 21.402114 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196279 4.661234 21.446666 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194713 3.106883 24.827854 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001238 6.215912 21.460855 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196415 7.772034 21.447435 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199389 6.215174 24.791628 ( 0.0000, 0.0000, 0.0000) 69 O 3.163706 6.200255 26.495809 ( 0.0000, 0.0000, 0.0000) 70 O 3.191472 3.139798 26.521044 ( 0.0000, 0.0000, 0.0000) 71 O 3.192609 -0.030976 26.522729 ( 0.0000, 0.0000, 0.0000) 72 O 1.978491 1.552293 24.612498 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004927 7.906095 24.690804 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004487 4.520644 24.693815 ( 0.0000, 0.0000, 0.0000) 75 H 0.703248 6.214860 26.637255 ( 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 03:52:29 -2.63 +inf -548.068561 3 1 iter: 2 03:53:24 -2.53 -2.61 -556.739478 3 1 iter: 3 03:54:20 -2.88 -1.62 -548.251426 3 1 iter: 4 03:55:15 -3.19 -2.42 -547.977623 3 1 iter: 5 03:56:11 -3.83 -3.15 -547.977730 3 1 iter: 6 03:57:06 -4.29 -3.50 -547.974001 3 1 iter: 7 03:58:02 -4.73 -3.51 -547.973197 3 1 iter: 8 03:58:57 -4.83 -3.56 -547.975062 2 1 iter: 9 03:59:52 -5.30 -3.62 -547.971808 2 1 iter: 10 04:00:48 -5.52 -3.82 -547.967833 3 1 iter: 11 04:01:43 -5.60 -3.61 -547.974372 3 1 iter: 12 04:02:38 -5.48 -3.83 -547.971182 3 1 iter: 13 04:03:34 -5.75 -4.02 -547.969458 2 1 iter: 14 04:04:29 -6.22 -3.93 -547.969955 2 1 iter: 15 04:05:24 -6.62 -4.11 -547.970835 2 1 iter: 16 04:06:20 -6.69 -4.38 -547.970490 2 1 iter: 17 04:07:15 -6.49 -4.41 -547.971182 2 1 iter: 18 04:08:10 -7.01 -4.39 -547.971266 2 1 iter: 19 04:09:06 -7.14 -4.41 -547.970796 2 1 iter: 20 04:10:01 -7.06 -4.65 -547.970708 2 1 iter: 21 04:10:57 -7.13 -4.57 -547.971317 2 1 iter: 22 04:11:52 -7.41 -4.85 -547.971032 2 1 Converged after 22 iterations. Dipole moment: (-59.496788, -44.498014, -0.286468) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.747281 Potential: -609.818708 External: +0.000000 XC: -405.581221 Entropy (-ST): -1.687901 Local: +25.525567 -------------------------- Free energy: -548.814982 Extrapolated: -547.971032 Dipole-layer corrected work functions: 5.688383, 6.557502 eV Fermi level: -6.12294 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.26284 0.53469 0 338 -6.20500 0.46291 0 339 -6.19675 0.45105 0 340 -6.14441 0.36898 1 337 -6.21034 0.47038 1 338 -6.13618 0.35536 1 339 -6.11390 0.31827 1 340 -6.08974 0.27850 No gap Forces in eV/Ang: 0 O 0.00204 0.02186 -0.35607 1 O 0.00018 -0.00589 0.48009 2 O -0.45562 -0.00010 -0.65961 3 O 0.45539 -0.00009 -0.65890 4 O -0.00027 -0.00139 0.02989 5 O -0.00366 -0.01359 0.19547 6 O -0.04514 0.00028 -0.03069 7 O 0.04526 0.00004 -0.03000 8 O -0.00079 -0.03360 -0.00061 9 O 0.00134 0.00169 0.00495 10 O 0.02395 -0.00018 -0.06156 11 O -0.02064 -0.00045 -0.05795 12 O 0.00429 -0.08053 -0.00529 13 O 0.01202 -0.00330 -0.00244 14 O 0.00207 -0.02496 -0.35560 15 O 0.00037 0.00699 0.47987 16 O -0.45603 0.00034 -0.65782 17 O 0.45586 0.00008 -0.65827 18 O -0.00019 0.00042 0.03080 19 O -0.00368 -0.00054 0.20014 20 O -0.03614 -0.00502 -0.03334 21 O 0.03594 -0.00508 -0.03601 22 O -0.00151 0.03007 0.00489 23 O 0.00112 -0.00152 0.01291 24 O -0.00403 -0.00174 -0.01582 25 O 0.00161 -0.00748 -0.01936 26 O 0.00474 0.07191 0.00865 27 O 0.06200 0.01614 -0.00639 28 O -0.04906 -0.00225 -0.03609 29 O -0.00107 -0.00036 -0.32433 30 O 0.00161 -0.00088 0.47552 31 O -0.45605 -0.00030 -0.65812 32 O 0.45588 -0.00006 -0.65855 33 O -0.00183 -0.00156 0.01205 34 O 0.00836 -0.00494 0.49719 35 O -0.03437 0.00187 -0.03661 36 O 0.03422 0.00221 -0.03903 37 O -0.02507 0.00043 0.05134 38 O 0.00016 0.00057 -0.01679 39 O -0.00543 0.00057 -0.01820 40 O 0.00353 0.00796 -0.02163 41 O 0.14964 -0.00529 -0.19235 42 O 0.06439 -0.00854 -0.00764 43 O -0.04708 0.00618 -0.04078 44 O 0.00023 0.00127 1.40928 45 O 0.00026 -0.00038 1.40783 46 O 0.00071 0.00011 1.41057 47 Ru 0.00019 0.00374 1.62244 48 Ru -0.00016 0.00092 -2.37356 49 Ru -0.00086 -0.00475 0.37330 50 Ru 0.00014 0.00238 -0.35600 51 Ru 0.00151 0.01022 0.00853 52 Ru -0.00089 -0.00020 0.02218 53 Ru 0.00605 0.02210 0.00591 54 Ti 0.00210 0.00280 0.07943 55 Ru 0.00021 -0.00415 1.62190 56 Ru -0.00102 -0.00554 -2.36520 57 Ru -0.00145 -0.00403 0.38575 58 Ru -0.00623 0.10693 -0.27301 59 Ru 0.00124 -0.01043 0.01188 60 Ru -0.00139 -0.00849 0.00292 61 Ru 0.00581 -0.02698 0.00299 62 Ru 0.00105 0.00023 1.60293 63 Ru -0.00097 0.00452 -2.36831 64 Ru -0.00420 0.00218 0.37148 65 Ru -0.00622 -0.10517 -0.27347 66 Ru -0.00749 -0.00148 -0.10777 67 Ru -0.00152 0.00592 0.00052 68 Ru 0.00936 -0.00452 0.03846 69 O -0.02916 0.01384 0.04166 70 O -0.01142 0.00381 0.00318 71 O -0.00979 -0.00799 0.00373 72 O -0.00182 -0.00414 0.00074 73 Ti 0.02309 -0.06471 0.01619 74 Ti 0.02204 0.05555 0.02075 75 H -0.19537 -0.00245 0.07888 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O O Ru Ti O O O O Ru Ti O O ORu O O Ru 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 3.197131 -0.002146 20.174876 ( 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 -0.001427 -0.004794 23.374667 ( 0.0000, 0.0000, 0.0000) 9 O 3.197387 -0.002835 22.722729 ( 0.0000, 0.0000, 0.0000) 10 O 1.239723 1.551325 21.418414 ( 0.0000, 0.0000, 0.0000) 11 O 5.155153 1.551412 21.418399 ( 0.0000, 0.0000, 0.0000) 12 O 0.000469 0.003420 25.882050 ( 0.0000, 0.0000, 0.0000) 13 O 4.411245 1.552571 24.615680 ( 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 3.196861 3.107857 20.177335 ( 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 -0.001422 3.108147 23.374308 ( 0.0000, 0.0000, 0.0000) 23 O 3.197434 3.108693 22.719023 ( 0.0000, 0.0000, 0.0000) 24 O 1.239110 4.657594 21.417866 ( 0.0000, 0.0000, 0.0000) 25 O 5.154536 4.656749 21.416597 ( 0.0000, 0.0000, 0.0000) 26 O 0.000744 3.100910 25.883149 ( 0.0000, 0.0000, 0.0000) 27 O 4.421075 4.666867 24.601466 ( 0.0000, 0.0000, 0.0000) 28 O 1.971118 4.660191 24.598210 ( 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 3.195413 6.216527 20.174158 ( 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 -0.012787 6.217339 23.371211 ( 0.0000, 0.0000, 0.0000) 38 O 3.197471 6.215134 22.713900 ( 0.0000, 0.0000, 0.0000) 39 O 1.239573 7.773364 21.417710 ( 0.0000, 0.0000, 0.0000) 40 O 5.154223 7.774292 21.416451 ( 0.0000, 0.0000, 0.0000) 41 O 0.021895 6.214995 25.938270 ( 0.0000, 0.0000, 0.0000) 42 O 4.419127 7.760726 24.604528 ( 0.0000, 0.0000, 0.0000) 43 O 1.972506 7.767097 24.601215 ( 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 -0.000051 -0.000897 21.398728 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197756 1.551965 21.457496 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194715 -0.001685 24.828897 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001533 1.550918 24.850598 ( 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 -0.000114 3.105573 21.399105 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196218 4.661148 21.447299 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194965 3.106339 24.827654 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001465 6.215831 21.460217 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196360 7.771988 21.447942 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199500 6.215080 24.793104 ( 0.0000, 0.0000, 0.0000) 69 O 3.161681 6.200990 26.497134 ( 0.0000, 0.0000, 0.0000) 70 O 3.190931 3.140004 26.521067 ( 0.0000, 0.0000, 0.0000) 71 O 3.192176 -0.031340 26.522819 ( 0.0000, 0.0000, 0.0000) 72 O 1.979345 1.552083 24.612201 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003452 7.905239 24.688718 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002938 4.521110 24.692275 ( 0.0000, 0.0000, 0.0000) 75 H 0.696184 6.214770 26.644100 ( 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 04:13:59 -3.03 +inf -547.965926 3 1 iter: 2 04:14:55 -3.65 -3.16 -548.054635 3 1 iter: 3 04:15:50 -3.90 -2.64 -548.071499 2 1 iter: 4 04:16:46 -4.33 -2.76 -547.974797 3 1 iter: 5 04:17:41 -4.98 -3.48 -547.977473 2 1 iter: 6 04:18:36 -4.96 -3.78 -547.970152 3 1 iter: 7 04:19:32 -5.07 -3.59 -547.983322 3 1 iter: 8 04:20:27 -5.37 -3.60 -547.976564 3 1 iter: 9 04:21:22 -5.64 -3.94 -547.973833 2 1 iter: 10 04:22:18 -5.69 -4.11 -547.973929 2 1 iter: 11 04:23:13 -5.94 -3.63 -547.975268 2 1 iter: 12 04:24:08 -6.52 -4.33 -547.975151 2 1 iter: 13 04:25:04 -6.81 -4.49 -547.974911 2 1 iter: 14 04:25:59 -6.78 -4.54 -547.976152 2 1 iter: 15 04:26:55 -7.11 -4.44 -547.975309 2 1 iter: 16 04:27:50 -7.22 -4.64 -547.974994 2 1 iter: 17 04:28:45 -7.60 -4.45 -547.975405 2 1 Converged after 17 iterations. Dipole moment: (-59.928580, -44.647489, -0.280899) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.785341 Potential: -609.854215 External: +0.000000 XC: -405.586398 Entropy (-ST): -1.688180 Local: +25.523957 -------------------------- Free energy: -548.819495 Extrapolated: -547.975405 Dipole-layer corrected work functions: 5.688061, 6.540285 eV Fermi level: -6.11417 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.25434 0.53497 0 338 -6.19634 0.46305 0 339 -6.18843 0.45170 0 340 -6.13476 0.36753 1 337 -6.20180 0.47070 1 338 -6.12731 0.35519 1 339 -6.10554 0.31896 1 340 -6.08057 0.27785 No gap Forces in eV/Ang: 0 O 0.00210 0.02010 -0.35469 1 O 0.00016 -0.00627 0.48163 2 O -0.45543 -0.00003 -0.65919 3 O 0.45518 -0.00001 -0.65848 4 O -0.00058 0.00428 0.01739 5 O -0.00362 -0.01341 0.16271 6 O -0.04586 0.00034 -0.02798 7 O 0.04599 0.00008 -0.02726 8 O -0.00541 -0.06183 0.09337 9 O 0.00308 -0.00713 0.00602 10 O 0.01711 0.00228 -0.05632 11 O -0.01472 0.00164 -0.05300 12 O 0.00119 -0.15583 -0.00506 13 O 0.04995 -0.00228 0.00388 14 O 0.00213 -0.02319 -0.35438 15 O 0.00036 0.00740 0.48135 16 O -0.45600 0.00020 -0.65717 17 O 0.45584 -0.00007 -0.65765 18 O 0.00035 -0.00434 0.01444 19 O -0.00370 -0.00049 0.16927 20 O -0.03681 -0.00593 -0.03147 21 O 0.03665 -0.00609 -0.03414 22 O -0.00690 0.05474 0.09697 23 O 0.00276 0.00593 0.01058 24 O -0.01019 0.00904 -0.01738 25 O 0.00827 0.00462 -0.01921 26 O 0.00052 0.14089 0.00953 27 O 0.07190 -0.00341 0.01471 28 O -0.04297 -0.01637 -0.01900 29 O -0.00122 -0.00040 -0.32459 30 O 0.00168 -0.00092 0.47622 31 O -0.45603 -0.00025 -0.65747 32 O 0.45586 0.00000 -0.65793 33 O -0.00143 -0.00162 0.01014 34 O 0.00870 -0.00540 0.49476 35 O -0.03510 0.00263 -0.03472 36 O 0.03499 0.00308 -0.03711 37 O -0.00346 0.00082 0.06580 38 O -0.00029 0.00179 0.00275 39 O -0.01153 -0.00961 -0.01907 40 O 0.00997 -0.00339 -0.02081 41 O 0.17738 -0.00964 -0.19108 42 O 0.07469 0.01016 0.01437 43 O -0.04664 0.01828 -0.01108 44 O 0.00028 0.00122 1.40987 45 O 0.00030 -0.00015 1.40845 46 O 0.00077 -0.00006 1.41092 47 Ru 0.00018 0.00324 1.62186 48 Ru -0.00017 0.00096 -2.37123 49 Ru -0.00085 -0.00255 0.38787 50 Ru 0.00026 0.00252 -0.36842 51 Ru 0.00213 0.00770 0.05825 52 Ru -0.00111 0.00014 -0.01354 53 Ru 0.01022 -0.00054 0.00742 54 Ti 0.00416 0.00526 -0.06141 55 Ru 0.00020 -0.00351 1.62133 56 Ru -0.00109 -0.00495 -2.36317 57 Ru -0.00148 -0.00590 0.40055 58 Ru -0.00643 0.10927 -0.28020 59 Ru 0.00186 -0.00737 0.05981 60 Ru -0.00240 -0.01159 -0.00177 61 Ru 0.00872 -0.00380 0.00423 62 Ru 0.00109 0.00009 1.60291 63 Ru -0.00104 0.00391 -2.36592 64 Ru -0.00425 0.00175 0.37678 65 Ru -0.00643 -0.10763 -0.28094 66 Ru -0.00775 -0.00114 -0.12403 67 Ru -0.00248 0.00868 -0.00366 68 Ru 0.01850 -0.00354 0.03039 69 O -0.00480 0.00714 0.03250 70 O -0.00718 0.00796 -0.00068 71 O -0.00675 -0.01155 -0.00002 72 O -0.03380 -0.00302 0.00854 73 Ti 0.00223 -0.00084 -0.01999 74 Ti -0.00170 -0.00631 -0.02079 75 H -0.19183 -0.00154 0.06144 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O O Ru Ti O O O O Ru Ti O O ORu O O Ru 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 3.197132 -0.002257 20.177352 ( 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 -0.001202 -0.005129 23.370848 ( 0.0000, 0.0000, 0.0000) 9 O 3.197465 -0.002823 22.723551 ( 0.0000, 0.0000, 0.0000) 10 O 1.240851 1.551292 21.414550 ( 0.0000, 0.0000, 0.0000) 11 O 5.154238 1.551365 21.414837 ( 0.0000, 0.0000, 0.0000) 12 O 0.000910 0.002075 25.883410 ( 0.0000, 0.0000, 0.0000) 13 O 4.411221 1.552253 24.615266 ( 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 3.196864 3.107893 20.179790 ( 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 -0.001231 3.108015 23.370759 ( 0.0000, 0.0000, 0.0000) 23 O 3.197505 3.108754 22.720607 ( 0.0000, 0.0000, 0.0000) 24 O 1.238852 4.657070 21.416691 ( 0.0000, 0.0000, 0.0000) 25 O 5.154479 4.655684 21.415077 ( 0.0000, 0.0000, 0.0000) 26 O 0.001243 3.101931 25.885285 ( 0.0000, 0.0000, 0.0000) 27 O 4.422802 4.668690 24.600914 ( 0.0000, 0.0000, 0.0000) 28 O 1.970859 4.660342 24.595402 ( 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 3.195251 6.216390 20.175041 ( 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 -0.015267 6.217168 23.370534 ( 0.0000, 0.0000, 0.0000) 38 O 3.197526 6.215141 22.712374 ( 0.0000, 0.0000, 0.0000) 39 O 1.239229 7.773733 21.416307 ( 0.0000, 0.0000, 0.0000) 40 O 5.154315 7.775314 21.414713 ( 0.0000, 0.0000, 0.0000) 41 O 0.037261 6.214731 25.922287 ( 0.0000, 0.0000, 0.0000) 42 O 4.420958 7.759376 24.603571 ( 0.0000, 0.0000, 0.0000) 43 O 1.972394 7.766972 24.597530 ( 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 0.000038 0.000102 21.395083 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197803 1.552032 21.460723 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195253 -0.001577 24.828947 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001469 1.551095 24.861272 ( 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 -0.000054 3.104530 21.395669 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196065 4.660776 21.448308 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195578 3.105669 24.827456 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001976 6.215677 21.456982 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196214 7.772083 21.448710 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200058 6.214876 24.796213 ( 0.0000, 0.0000, 0.0000) 69 O 3.158475 6.202285 26.499779 ( 0.0000, 0.0000, 0.0000) 70 O 3.189944 3.140520 26.521057 ( 0.0000, 0.0000, 0.0000) 71 O 3.191365 -0.032180 26.522939 ( 0.0000, 0.0000, 0.0000) 72 O 1.979905 1.551686 24.611898 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001097 7.903781 24.684931 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000553 4.521804 24.689347 ( 0.0000, 0.0000, 0.0000) 75 H 0.681004 6.214603 26.656545 ( 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 04:30:52 -2.56 +inf -548.027615 3 1 iter: 2 04:31:48 -2.29 -2.54 -558.147386 3 1 iter: 3 04:32:43 -2.49 -1.61 -548.233133 3 1 iter: 4 04:33:38 -3.17 -2.64 -548.074694 4 1 iter: 5 04:34:33 -3.75 -2.75 -548.025321 3 1 iter: 6 04:35:29 -3.92 -3.06 -547.986577 3 1 iter: 7 04:36:24 -4.30 -3.53 -547.978886 3 1 iter: 8 04:37:19 -4.56 -3.49 -547.998277 3 1 iter: 9 04:38:15 -4.55 -3.27 -547.978320 3 1 iter: 10 04:39:10 -4.86 -3.60 -547.985102 2 1 iter: 11 04:40:06 -5.14 -3.47 -547.976024 3 1 iter: 12 04:41:01 -5.43 -3.57 -547.977025 2 1 iter: 13 04:41:57 -5.63 -3.68 -547.979394 3 1 iter: 14 04:42:52 -5.94 -3.89 -547.978499 2 1 iter: 15 04:43:48 -6.28 -3.98 -547.980027 2 1 iter: 16 04:44:43 -5.95 -4.07 -547.986605 2 1 iter: 17 04:45:38 -6.09 -3.49 -547.980636 2 1 iter: 18 04:46:34 -6.52 -4.36 -547.980177 2 1 iter: 19 04:47:29 -6.76 -4.53 -547.980514 2 1 iter: 20 04:48:24 -6.99 -4.61 -547.980266 2 1 iter: 21 04:49:20 -7.33 -4.67 -547.980228 2 1 iter: 22 04:50:15 -7.61 -4.63 -547.980466 2 1 Converged after 22 iterations. Dipole moment: (-60.760003, -44.491362, -0.270759) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.724677 Potential: -609.798203 External: +0.000000 XC: -405.588069 Entropy (-ST): -1.689683 Local: +25.525971 -------------------------- Free energy: -548.825308 Extrapolated: -547.980466 Dipole-layer corrected work functions: 5.688105, 6.509566 eV Fermi level: -6.09884 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.23985 0.53586 0 338 -6.18112 0.46322 0 339 -6.17350 0.45230 0 340 -6.11807 0.36529 1 337 -6.18634 0.47053 1 338 -6.11150 0.35441 1 339 -6.09061 0.31963 1 340 -6.06497 0.27742 No gap Forces in eV/Ang: 0 O 0.00220 0.01866 -0.35488 1 O 0.00013 -0.00637 0.48436 2 O -0.45565 -0.00021 -0.65915 3 O 0.45539 -0.00019 -0.65842 4 O -0.00019 0.00834 -0.00179 5 O -0.00347 -0.01306 0.13381 6 O -0.04763 0.00026 -0.02572 7 O 0.04775 0.00001 -0.02491 8 O -0.00440 -0.07217 0.12746 9 O 0.00559 -0.00698 0.01080 10 O -0.00642 0.00371 -0.02230 11 O 0.00615 0.00286 -0.02091 12 O -0.00125 -0.15413 -0.00127 13 O 0.06874 -0.00211 0.01697 14 O 0.00223 -0.02182 -0.35427 15 O 0.00033 0.00706 0.48423 16 O -0.45622 -0.00012 -0.65715 17 O 0.45605 -0.00040 -0.65767 18 O 0.00175 -0.00551 -0.01487 19 O -0.00365 -0.00039 0.14282 20 O -0.03853 -0.00684 -0.02940 21 O 0.03837 -0.00708 -0.03206 22 O -0.00683 0.06261 0.13213 23 O 0.00526 0.00471 0.01314 24 O -0.01415 0.01679 -0.01601 25 O 0.01188 0.01482 -0.01389 26 O -0.00325 0.14422 0.01389 27 O 0.03801 -0.01124 0.03529 28 O 0.00611 -0.02292 -0.00512 29 O -0.00138 -0.00036 -0.32402 30 O 0.00181 -0.00046 0.47750 31 O -0.45624 0.00025 -0.65738 32 O 0.45607 0.00051 -0.65789 33 O -0.00070 -0.00136 0.01055 34 O 0.00905 -0.00608 0.47786 35 O -0.03706 0.00346 -0.03238 36 O 0.03695 0.00401 -0.03476 37 O 0.02447 0.00132 0.03636 38 O 0.00164 0.00268 0.02239 39 O -0.01513 -0.01654 -0.01692 40 O 0.01332 -0.01323 -0.01474 41 O 0.12577 -0.01433 0.02287 42 O 0.03869 0.01760 0.03569 43 O 0.00005 0.01888 0.01491 44 O 0.00031 0.00190 1.40787 45 O 0.00034 -0.00121 1.40686 46 O 0.00085 0.00032 1.40904 47 Ru 0.00016 0.00335 1.62230 48 Ru -0.00020 0.00038 -2.37155 49 Ru -0.00071 0.00005 0.40515 50 Ru 0.00034 0.00242 -0.38204 51 Ru 0.00144 -0.00685 0.11688 52 Ru -0.00015 -0.00115 -0.06045 53 Ru 0.00744 -0.02417 -0.01520 54 Ti 0.00955 0.00083 -0.19420 55 Ru 0.00018 -0.00403 1.62173 56 Ru -0.00120 -0.00415 -2.36190 57 Ru -0.00138 -0.00834 0.41744 58 Ru -0.00662 0.10929 -0.29095 59 Ru 0.00134 0.00767 0.11343 60 Ru -0.00360 -0.00731 -0.00471 61 Ru 0.00351 0.02004 -0.01785 62 Ru 0.00116 0.00051 1.60356 63 Ru -0.00114 0.00371 -2.36501 64 Ru -0.00453 0.00135 0.38294 65 Ru -0.00663 -0.10753 -0.29210 66 Ru -0.00689 0.00085 -0.08312 67 Ru -0.00367 0.00645 -0.00494 68 Ru 0.02132 0.00016 -0.01802 69 O 0.01180 -0.00341 0.03219 70 O -0.00332 0.00853 0.00466 71 O -0.00367 -0.01069 0.00640 72 O -0.04887 -0.00226 0.02327 73 Ti -0.01425 0.02680 -0.07876 74 Ti -0.02040 -0.02973 -0.08476 75 H -0.19418 0.00095 0.01201 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O O Ru Ti O O O O Ru Ti O O ORu O O Ru 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 3.197128 -0.002174 20.178096 ( 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 -0.001196 -0.006364 23.371459 ( 0.0000, 0.0000, 0.0000) 9 O 3.197577 -0.002881 22.723918 ( 0.0000, 0.0000, 0.0000) 10 O 1.241136 1.551335 21.412976 ( 0.0000, 0.0000, 0.0000) 11 O 5.154017 1.551391 21.413372 ( 0.0000, 0.0000, 0.0000) 12 O 0.001021 -0.000697 25.883672 ( 0.0000, 0.0000, 0.0000) 13 O 4.412227 1.552122 24.615388 ( 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 3.196891 3.107833 20.180325 ( 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 -0.001272 3.108976 23.371538 ( 0.0000, 0.0000, 0.0000) 23 O 3.197610 3.108798 22.721241 ( 0.0000, 0.0000, 0.0000) 24 O 1.238567 4.657172 21.416068 ( 0.0000, 0.0000, 0.0000) 25 O 5.154635 4.655594 21.414383 ( 0.0000, 0.0000, 0.0000) 26 O 0.001342 3.104457 25.886045 ( 0.0000, 0.0000, 0.0000) 27 O 4.423956 4.669073 24.601218 ( 0.0000, 0.0000, 0.0000) 28 O 1.970787 4.660023 24.594353 ( 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 3.195192 6.216328 20.175497 ( 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 -0.015629 6.217147 23.370866 ( 0.0000, 0.0000, 0.0000) 38 O 3.197570 6.215184 22.712203 ( 0.0000, 0.0000, 0.0000) 39 O 1.238901 7.773591 21.415600 ( 0.0000, 0.0000, 0.0000) 40 O 5.154539 7.775419 21.413940 ( 0.0000, 0.0000, 0.0000) 41 O 0.043293 6.214428 25.917242 ( 0.0000, 0.0000, 0.0000) 42 O 4.422155 7.759247 24.603778 ( 0.0000, 0.0000, 0.0000) 43 O 1.972295 7.767248 24.596534 ( 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 0.000086 0.000285 21.396118 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197810 1.552027 21.460729 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195508 -0.001824 24.828831 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.001293 1.551147 24.861646 ( 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 -0.000016 3.104348 21.396717 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195967 4.660541 21.448506 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195789 3.105689 24.827225 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002239 6.215648 21.454537 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196115 7.772228 21.448834 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200503 6.214808 24.797144 ( 0.0000, 0.0000, 0.0000) 69 O 3.157710 6.202626 26.500983 ( 0.0000, 0.0000, 0.0000) 70 O 3.189588 3.140768 26.521110 ( 0.0000, 0.0000, 0.0000) 71 O 3.191056 -0.032563 26.523055 ( 0.0000, 0.0000, 0.0000) 72 O 1.979380 1.551530 24.612162 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000541 7.902585 24.683421 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000081 4.522714 24.687981 ( 0.0000, 0.0000, 0.0000) 75 H 0.673435 6.214566 26.660264 ( 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 04:52:22 -3.43 +inf -547.980957 2 1 iter: 2 04:53:17 -3.22 -2.98 -549.435359 3 1 iter: 3 04:54:13 -3.43 -2.05 -548.014167 3 1 iter: 4 04:55:08 -4.16 -3.24 -547.991593 3 1 iter: 5 04:56:03 -4.69 -3.50 -547.988031 2 1 iter: 6 04:56:59 -4.88 -3.81 -547.978501 3 1 iter: 7 04:57:55 -5.30 -3.56 -547.992373 3 1 iter: 8 04:58:50 -5.08 -3.64 -547.984187 3 1 iter: 9 04:59:45 -5.51 -4.14 -547.983213 2 1 iter: 10 05:00:41 -5.76 -4.06 -547.984605 2 1 iter: 11 05:01:36 -6.11 -3.90 -547.984198 2 1 iter: 12 05:02:32 -6.15 -4.26 -547.983690 2 1 iter: 13 05:03:27 -6.12 -4.36 -547.985610 2 1 iter: 14 05:04:22 -6.49 -4.09 -547.984401 2 1 iter: 15 05:05:18 -6.61 -4.26 -547.983728 2 1 iter: 16 05:06:13 -6.94 -4.64 -547.984207 2 1 iter: 17 05:07:09 -7.05 -4.37 -547.984048 2 1 iter: 18 05:08:04 -7.24 -4.56 -547.983803 2 1 iter: 19 05:09:00 -7.62 -4.76 -547.983725 2 1 Converged after 19 iterations. Dipole moment: (-61.058685, -44.130486, -0.269206) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.638929 Potential: -609.724567 External: +0.000000 XC: -405.585036 Entropy (-ST): -1.690028 Local: +25.531963 -------------------------- Free energy: -548.828739 Extrapolated: -547.983725 Dipole-layer corrected work functions: 5.688442, 6.505190 eV Fermi level: -6.09682 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.23845 0.53651 0 338 -6.17912 0.46325 0 339 -6.17146 0.45227 0 340 -6.11582 0.36490 1 337 -6.18411 0.47024 1 338 -6.10923 0.35399 1 339 -6.08840 0.31932 1 340 -6.06328 0.27796 No gap Forces in eV/Ang: 0 O 0.00220 0.01916 -0.35539 1 O 0.00009 -0.00665 0.48462 2 O -0.45618 0.00002 -0.65903 3 O 0.45593 0.00004 -0.65829 4 O -0.00024 0.00519 -0.01234 5 O -0.00324 -0.01337 0.14557 6 O -0.04851 0.00021 -0.02606 7 O 0.04860 -0.00001 -0.02518 8 O -0.00152 -0.04607 0.09915 9 O 0.00603 -0.00175 0.00556 10 O -0.01990 0.00360 0.00732 11 O 0.01937 0.00285 0.00740 12 O -0.00135 -0.08832 -0.02421 13 O 0.04841 -0.00249 0.01672 14 O 0.00223 -0.02215 -0.35519 15 O 0.00028 0.00765 0.48447 16 O -0.45665 0.00010 -0.65701 17 O 0.45649 -0.00017 -0.65754 18 O 0.00158 -0.00219 -0.02390 19 O -0.00346 0.00025 0.15462 20 O -0.03921 -0.00646 -0.02925 21 O 0.03905 -0.00689 -0.03194 22 O -0.00518 0.03757 0.10761 23 O 0.00595 -0.00046 0.00703 24 O -0.01020 0.01431 -0.01022 25 O 0.00745 0.01343 -0.00642 26 O -0.00433 0.08111 -0.01821 27 O 0.00060 -0.00932 0.03386 28 O 0.04000 -0.01917 -0.00572 29 O -0.00143 -0.00051 -0.32494 30 O 0.00184 -0.00077 0.47766 31 O -0.45668 -0.00019 -0.65724 32 O 0.45651 0.00006 -0.65775 33 O -0.00023 -0.00077 0.00848 34 O 0.00845 -0.00639 0.46225 35 O -0.03789 0.00311 -0.03184 36 O 0.03776 0.00381 -0.03430 37 O 0.02455 0.00074 -0.01078 38 O 0.00343 0.00247 0.01750 39 O -0.01045 -0.01405 -0.01083 40 O 0.00792 -0.01248 -0.00698 41 O 0.00418 -0.01690 -0.03135 42 O 0.00126 0.01318 0.03456 43 O 0.03442 0.01429 0.01533 44 O 0.00030 0.00168 1.40749 45 O 0.00032 -0.00060 1.40635 46 O 0.00087 -0.00009 1.40796 47 Ru 0.00015 0.00307 1.62158 48 Ru -0.00018 0.00076 -2.37256 49 Ru -0.00060 -0.00006 0.40665 50 Ru 0.00034 0.00272 -0.37794 51 Ru 0.00030 -0.00935 0.08534 52 Ru 0.00130 0.00082 -0.05901 53 Ru 0.00739 -0.02677 -0.01094 54 Ti 0.00950 -0.00074 -0.13390 55 Ru 0.00017 -0.00329 1.62117 56 Ru -0.00121 -0.00340 -2.36395 57 Ru -0.00122 -0.00778 0.41744 58 Ru -0.00654 0.10454 -0.29195 59 Ru 0.00013 0.01057 0.08163 60 Ru -0.00354 -0.00322 -0.00294 61 Ru 0.00431 0.02386 -0.01342 62 Ru 0.00117 0.00006 1.60322 63 Ru -0.00116 0.00259 -2.36626 64 Ru -0.00453 0.00082 0.38411 65 Ru -0.00654 -0.10305 -0.29301 66 Ru -0.00514 0.00082 -0.03489 67 Ru -0.00350 0.00168 -0.00234 68 Ru 0.01772 0.00077 -0.01464 69 O 0.01439 -0.00559 0.01050 70 O -0.00095 0.00641 -0.00845 71 O -0.00139 -0.00769 -0.00559 72 O -0.03369 -0.00227 0.02133 73 Ti -0.01272 0.01548 -0.06990 74 Ti -0.01792 -0.01836 -0.07472 75 H -0.13182 -0.00261 0.07953 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O O Ru Ti O O O O Ru Ti O O ORu O O Ru 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 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 3.197120 -0.002011 20.179241 ( 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 -0.001136 -0.008966 23.373504 ( 0.0000, 0.0000, 0.0000) 9 O 3.197900 -0.002907 22.724699 ( 0.0000, 0.0000, 0.0000) 10 O 1.241120 1.551468 21.410530 ( 0.0000, 0.0000, 0.0000) 11 O 5.154152 1.551480 21.411130 ( 0.0000, 0.0000, 0.0000) 12 O 0.001246 -0.006047 25.883439 ( 0.0000, 0.0000, 0.0000) 13 O 4.414482 1.551804 24.615895 ( 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 3.196966 3.107761 20.180913 ( 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 -0.001390 3.110914 23.374147 ( 0.0000, 0.0000, 0.0000) 23 O 3.197923 3.108769 22.722593 ( 0.0000, 0.0000, 0.0000) 24 O 1.237927 4.657498 21.414788 ( 0.0000, 0.0000, 0.0000) 25 O 5.154956 4.655529 21.413048 ( 0.0000, 0.0000, 0.0000) 26 O 0.001478 3.109278 25.886706 ( 0.0000, 0.0000, 0.0000) 27 O 4.425521 4.669856 24.602321 ( 0.0000, 0.0000, 0.0000) 28 O 1.971958 4.659240 24.592151 ( 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 3.195074 6.216202 20.176507 ( 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 -0.016113 6.217097 23.370475 ( 0.0000, 0.0000, 0.0000) 38 O 3.197755 6.215302 22.711991 ( 0.0000, 0.0000, 0.0000) 39 O 1.238185 7.773182 21.414144 ( 0.0000, 0.0000, 0.0000) 40 O 5.154988 7.775509 21.412438 ( 0.0000, 0.0000, 0.0000) 41 O 0.053372 6.213510 25.906166 ( 0.0000, 0.0000, 0.0000) 42 O 4.423810 7.758988 24.604676 ( 0.0000, 0.0000, 0.0000) 43 O 1.973347 7.767856 24.594720 ( 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 0.000164 0.000471 21.398329 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197880 1.552073 21.460030 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196136 -0.002737 24.828380 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.000798 1.551206 24.862071 ( 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 0.000038 3.104188 21.398898 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195712 4.660120 21.448942 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196306 3.106112 24.826505 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002821 6.215596 21.450188 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195864 7.772424 21.449143 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201631 6.214694 24.798616 ( 0.0000, 0.0000, 0.0000) 69 O 3.156265 6.203216 26.503279 ( 0.0000, 0.0000, 0.0000) 70 O 3.188877 3.141348 26.520837 ( 0.0000, 0.0000, 0.0000) 71 O 3.190440 -0.033419 26.522981 ( 0.0000, 0.0000, 0.0000) 72 O 1.978193 1.551171 24.612981 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000461 7.901069 24.678661 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000699 4.523603 24.683500 ( 0.0000, 0.0000, 0.0000) 75 H 0.657165 6.214369 26.670801 ( 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 05:11:07 -2.83 +inf -548.049878 3 1 iter: 2 05:12:02 -2.80 -2.77 -552.456230 3 1 iter: 3 05:12:57 -3.09 -1.73 -548.067128 3 1 iter: 4 05:13:53 -3.53 -2.71 -547.996618 3 1 iter: 5 05:14:48 -4.19 -3.40 -547.993248 2 1 iter: 6 05:15:44 -4.71 -3.59 -547.982474 3 1 iter: 7 05:16:39 -5.01 -3.29 -547.980159 2 1 iter: 8 05:17:35 -4.92 -3.28 -547.998442 3 1 iter: 9 05:18:30 -5.17 -3.34 -547.990965 2 1 iter: 10 05:19:25 -5.07 -3.57 -548.000180 2 1 iter: 11 05:20:20 -5.20 -3.29 -547.985501 3 1 iter: 12 05:21:16 -5.58 -3.66 -547.987948 2 1 iter: 13 05:22:11 -5.77 -4.07 -547.986018 2 1 iter: 14 05:23:07 -5.73 -3.76 -547.988852 2 1 iter: 15 05:24:02 -6.19 -4.27 -547.988729 2 1 iter: 16 05:24:57 -6.53 -4.45 -547.987618 2 1 iter: 17 05:25:53 -6.80 -4.37 -547.988260 2 1 iter: 18 05:26:48 -7.02 -4.67 -547.988414 2 1 iter: 19 05:27:43 -7.41 -4.73 -547.988161 2 1 Converged after 19 iterations. Dipole moment: (-61.546149, -43.367322, -0.267346) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.539582 Potential: -609.645208 External: +0.000000 XC: -405.578240 Entropy (-ST): -1.689460 Local: +25.540435 -------------------------- Free energy: -548.832891 Extrapolated: -547.988161 Dipole-layer corrected work functions: 5.688361, 6.499466 eV Fermi level: -6.09391 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.23685 0.53787 0 338 -6.17583 0.46271 0 339 -6.16891 0.45277 0 340 -6.11229 0.36388 1 337 -6.18139 0.47049 1 338 -6.10644 0.35418 1 339 -6.08538 0.31912 1 340 -6.06100 0.27897 No gap Forces in eV/Ang: 0 O 0.00214 0.01984 -0.35448 1 O -0.00001 -0.00687 0.48505 2 O -0.45614 -0.00019 -0.65915 3 O 0.45591 -0.00018 -0.65840 4 O -0.00047 0.00402 -0.02973 5 O -0.00296 -0.01319 0.15755 6 O -0.04885 -0.00019 -0.02508 7 O 0.04885 -0.00032 -0.02410 8 O 0.00377 0.01608 0.02991 9 O 0.00683 0.00365 -0.00922 10 O -0.02827 0.00237 0.05169 11 O 0.02835 0.00190 0.04960 12 O -0.00040 -0.00221 -0.04164 13 O 0.01091 -0.00422 0.00987 14 O 0.00217 -0.02271 -0.35414 15 O 0.00013 0.00746 0.48500 16 O -0.45634 0.00031 -0.65719 17 O 0.45619 0.00007 -0.65774 18 O 0.00080 -0.00110 -0.03683 19 O -0.00322 0.00080 0.16681 20 O -0.03960 -0.00588 -0.02765 21 O 0.03941 -0.00663 -0.03038 22 O 0.00041 -0.02277 0.04060 23 O 0.00747 -0.00595 -0.00953 24 O -0.00295 0.00914 0.00199 25 O -0.00094 0.01041 0.00810 26 O -0.00349 0.00356 -0.05468 27 O -0.04466 -0.01054 0.02105 28 O 0.08077 -0.01173 -0.01470 29 O -0.00147 -0.00054 -0.32546 30 O 0.00189 -0.00025 0.47904 31 O -0.45638 -0.00019 -0.65734 32 O 0.45623 0.00004 -0.65787 33 O 0.00112 0.00028 0.00520 34 O 0.00704 -0.00691 0.43977 35 O -0.03873 0.00289 -0.02957 36 O 0.03854 0.00384 -0.03219 37 O 0.02676 -0.00082 -0.06476 38 O 0.00660 0.00174 0.01437 39 O -0.00256 -0.00927 0.00204 40 O -0.00152 -0.01057 0.00851 41 O 0.01536 -0.02079 0.04867 42 O -0.04353 0.00809 0.02396 43 O 0.07535 0.00563 0.00795 44 O 0.00026 0.00165 1.40793 45 O 0.00029 -0.00111 1.40711 46 O 0.00091 0.00044 1.40790 47 Ru 0.00012 0.00299 1.62058 48 Ru -0.00014 0.00025 -2.37079 49 Ru -0.00029 -0.00000 0.41194 50 Ru 0.00039 0.00214 -0.36636 51 Ru -0.00150 -0.01257 0.01994 52 Ru 0.00361 0.00289 -0.04701 53 Ru 0.00831 -0.02070 0.00937 54 Ti 0.00819 -0.00314 -0.03886 55 Ru 0.00014 -0.00356 1.62017 56 Ru -0.00122 -0.00246 -2.36196 57 Ru -0.00075 -0.00743 0.41993 58 Ru -0.00627 0.09352 -0.28966 59 Ru -0.00172 0.01344 0.01875 60 Ru -0.00319 0.00241 -0.00092 61 Ru 0.00744 0.02133 0.00577 62 Ru 0.00118 0.00041 1.60251 63 Ru -0.00118 0.00215 -2.36434 64 Ru -0.00448 0.00037 0.39081 65 Ru -0.00622 -0.09146 -0.29100 66 Ru 0.00071 0.00129 0.02795 67 Ru -0.00294 -0.00297 0.00100 68 Ru 0.00245 -0.00002 0.02320 69 O 0.01258 -0.00991 -0.03781 70 O 0.00264 -0.00232 -0.02912 71 O 0.00212 0.00263 -0.02562 72 O -0.00338 -0.00219 0.01418 73 Ti -0.00368 -0.01254 -0.01021 74 Ti -0.00633 0.00943 -0.01609 75 H -0.13921 -0.00139 0.05157 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O O Ru Ti O O O O O Ru Ti O O ORu O O Ru 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 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 3.197105 -0.001825 20.179791 ( 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 -0.000974 -0.010450 23.374927 ( 0.0000, 0.0000, 0.0000) 9 O 3.198280 -0.002846 22.725189 ( 0.0000, 0.0000, 0.0000) 10 O 1.240697 1.551600 21.409346 ( 0.0000, 0.0000, 0.0000) 11 O 5.154691 1.551572 21.410090 ( 0.0000, 0.0000, 0.0000) 12 O 0.001470 -0.009994 25.882671 ( 0.0000, 0.0000, 0.0000) 13 O 4.416261 1.551441 24.616395 ( 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 3.197036 3.107690 20.180922 ( 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 -0.001425 3.111729 23.376231 ( 0.0000, 0.0000, 0.0000) 23 O 3.198309 3.108634 22.723593 ( 0.0000, 0.0000, 0.0000) 24 O 1.237382 4.657826 21.413775 ( 0.0000, 0.0000, 0.0000) 25 O 5.155149 4.655529 21.412074 ( 0.0000, 0.0000, 0.0000) 26 O 0.001587 3.112865 25.886395 ( 0.0000, 0.0000, 0.0000) 27 O 4.425979 4.670475 24.603439 ( 0.0000, 0.0000, 0.0000) 28 O 1.974387 4.658491 24.589884 ( 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 3.194992 6.216099 20.177454 ( 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 -0.016282 6.217018 23.368825 ( 0.0000, 0.0000, 0.0000) 38 O 3.198033 6.215420 22.711933 ( 0.0000, 0.0000, 0.0000) 39 O 1.237581 7.772768 21.412974 ( 0.0000, 0.0000, 0.0000) 40 O 5.155281 7.775516 21.411323 ( 0.0000, 0.0000, 0.0000) 41 O 0.063261 6.212396 25.897665 ( 0.0000, 0.0000, 0.0000) 42 O 4.424368 7.758751 24.605650 ( 0.0000, 0.0000, 0.0000) 43 O 1.975606 7.768355 24.593057 ( 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 0.000199 0.000476 21.399597 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198012 1.552173 21.459068 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196822 -0.003757 24.828273 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.000269 1.551201 24.863176 ( 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 0.000048 3.104209 21.400156 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195444 4.659825 21.449378 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196908 3.106720 24.826094 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003283 6.215565 21.447264 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195605 7.772515 21.449494 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202539 6.214579 24.800624 ( 0.0000, 0.0000, 0.0000) 69 O 3.154977 6.203615 26.504416 ( 0.0000, 0.0000, 0.0000) 70 O 3.188283 3.141775 26.520013 ( 0.0000, 0.0000, 0.0000) 71 O 3.189929 -0.034080 26.522387 ( 0.0000, 0.0000, 0.0000) 72 O 1.977397 1.550814 24.613807 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001453 7.899768 24.674367 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001489 4.524282 24.679399 ( 0.0000, 0.0000, 0.0000) 75 H 0.640547 6.214192 26.681065 ( 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 05:29:50 -2.93 +inf -548.108561 3 1 iter: 2 05:30:46 -2.65 -2.70 -554.986048 4 1 iter: 3 05:31:42 -2.81 -1.66 -548.054874 4 1 iter: 4 05:32:37 -3.57 -3.01 -548.059412 3 1 iter: 5 05:33:32 -4.32 -2.82 -548.012988 3 1 iter: 6 05:34:28 -4.73 -3.30 -547.991427 3 1 iter: 7 05:35:24 -5.29 -3.22 -547.990805 2 1 iter: 8 05:36:19 -5.19 -3.24 -547.992611 2 1 iter: 9 05:37:14 -5.26 -3.78 -547.994848 2 1 iter: 10 05:38:10 -5.55 -3.60 -547.988194 3 1 iter: 11 05:39:05 -5.19 -3.33 -547.999162 3 1 iter: 12 05:40:01 -5.48 -3.57 -547.991871 3 1 iter: 13 05:41:01 -5.64 -3.66 -547.994783 3 1 iter: 14 05:41:56 -5.90 -3.71 -547.990742 2 1 iter: 15 05:42:51 -6.21 -4.21 -547.992353 2 1 iter: 16 05:43:47 -6.29 -4.01 -547.991929 2 1 iter: 17 05:44:42 -6.17 -4.22 -547.991542 2 1 iter: 18 05:45:38 -6.65 -4.55 -547.991337 2 1 iter: 19 05:46:33 -7.04 -4.51 -547.991254 2 1 iter: 20 05:47:29 -7.46 -4.72 -547.991153 2 1 Converged after 20 iterations. Dipole moment: (-62.023141, -42.814888, -0.262855) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.913129 Potential: -609.945173 External: +0.000000 XC: -405.658564 Entropy (-ST): -1.688213 Local: +25.543562 -------------------------- Free energy: -548.835259 Extrapolated: -547.991153 Dipole-layer corrected work functions: 5.688172, 6.485652 eV Fermi level: -6.08691 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.23104 0.53910 0 338 -6.16879 0.46265 0 339 -6.16214 0.45311 0 340 -6.10442 0.36243 1 337 -6.17453 0.47068 1 338 -6.09964 0.35452 1 339 -6.07847 0.31926 1 340 -6.05449 0.27977 No gap Forces in eV/Ang: 0 O 0.00206 0.02012 -0.35342 1 O -0.00012 -0.00669 0.48459 2 O -0.45646 0.00007 -0.65913 3 O 0.45627 0.00008 -0.65839 4 O -0.00095 0.00332 -0.03701 5 O -0.00293 -0.01231 0.16069 6 O -0.04878 -0.00042 -0.02527 7 O 0.04866 -0.00046 -0.02432 8 O 0.00780 0.04040 -0.00996 9 O 0.00743 0.00661 -0.01983 10 O -0.02272 0.00170 0.06764 11 O 0.02397 0.00126 0.06409 12 O 0.00150 0.02822 -0.04112 13 O -0.00850 -0.00599 0.00581 14 O 0.00209 -0.02262 -0.35360 15 O -0.00002 0.00753 0.48436 16 O -0.45648 0.00012 -0.65717 17 O 0.45633 -0.00008 -0.65773 18 O -0.00023 -0.00079 -0.03976 19 O -0.00322 0.00069 0.17050 20 O -0.04006 -0.00531 -0.02734 21 O 0.03984 -0.00635 -0.03006 22 O 0.00585 -0.04974 -0.00638 23 O 0.00869 -0.00869 -0.02078 24 O 0.00280 0.00433 0.00872 25 O -0.00641 0.00753 0.01614 26 O -0.00205 -0.03169 -0.05434 27 O -0.04630 -0.00940 0.01007 28 O 0.08968 -0.00498 -0.03250 29 O -0.00152 -0.00083 -0.32646 30 O 0.00189 -0.00045 0.47985 31 O -0.45655 -0.00026 -0.65734 32 O 0.45642 -0.00007 -0.65788 33 O 0.00245 0.00113 0.00145 34 O 0.00580 -0.00733 0.42829 35 O -0.03952 0.00252 -0.02845 36 O 0.03926 0.00368 -0.03120 37 O 0.02795 -0.00064 -0.04630 38 O 0.00829 0.00107 0.00780 39 O 0.00362 -0.00537 0.00924 40 O -0.00738 -0.00842 0.01661 41 O -0.00113 0.00443 0.01920 42 O -0.04648 0.00220 0.01590 43 O 0.08258 0.00374 -0.00887 44 O 0.00022 0.00211 1.40891 45 O 0.00026 -0.00123 1.40810 46 O 0.00093 0.00006 1.40867 47 Ru 0.00010 0.00358 1.62006 48 Ru -0.00009 0.00061 -2.37002 49 Ru -0.00004 0.00017 0.41161 50 Ru 0.00053 0.00216 -0.36041 51 Ru -0.00262 -0.01399 -0.02272 52 Ru 0.00430 0.00299 -0.03256 53 Ru 0.00732 -0.00338 -0.00581 54 Ti 0.00658 -0.00453 0.00006 55 Ru 0.00011 -0.00364 1.61984 56 Ru -0.00121 -0.00247 -2.36121 57 Ru -0.00030 -0.00674 0.41712 58 Ru -0.00585 0.08546 -0.28976 59 Ru -0.00277 0.01442 -0.02152 60 Ru -0.00225 0.00752 -0.00224 61 Ru 0.00795 0.00622 -0.00989 62 Ru 0.00118 -0.00008 1.60249 63 Ru -0.00118 0.00177 -2.36243 64 Ru -0.00433 -0.00050 0.39562 65 Ru -0.00576 -0.08344 -0.29102 66 Ru 0.00441 0.00130 0.03543 67 Ru -0.00198 -0.00644 0.00078 68 Ru -0.00162 -0.00159 -0.00254 69 O 0.01028 -0.01271 -0.01356 70 O 0.00365 -0.00948 -0.01113 71 O 0.00339 0.00994 -0.00638 72 O 0.01554 -0.00240 0.01218 73 Ti 0.00318 -0.02396 0.03246 74 Ti 0.00301 0.02479 0.02261 75 H -0.09846 -0.00244 0.07428 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O O Ru Ti O O O O O Ru Ti O O ORu O O Ru 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 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 3.197057 -0.001461 20.180555 ( 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 -0.000455 -0.012170 23.375947 ( 0.0000, 0.0000, 0.0000) 9 O 3.199093 -0.002607 22.725773 ( 0.0000, 0.0000, 0.0000) 10 O 1.239893 1.551846 21.407802 ( 0.0000, 0.0000, 0.0000) 11 O 5.155773 1.551735 21.408780 ( 0.0000, 0.0000, 0.0000) 12 O 0.002004 -0.016395 25.881094 ( 0.0000, 0.0000, 0.0000) 13 O 4.419030 1.550619 24.617245 ( 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 3.197142 3.107551 20.180730 ( 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 -0.001262 3.111974 23.378383 ( 0.0000, 0.0000, 0.0000) 23 O 3.199160 3.108250 22.725204 ( 0.0000, 0.0000, 0.0000) 24 O 1.236489 4.658302 21.411991 ( 0.0000, 0.0000, 0.0000) 25 O 5.155305 4.655403 21.410427 ( 0.0000, 0.0000, 0.0000) 26 O 0.001867 3.118432 25.885603 ( 0.0000, 0.0000, 0.0000) 27 O 4.426388 4.671791 24.605325 ( 0.0000, 0.0000, 0.0000) 28 O 1.980207 4.657222 24.584568 ( 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 3.194876 6.215921 20.179259 ( 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 -0.016568 6.216837 23.365420 ( 0.0000, 0.0000, 0.0000) 38 O 3.198689 6.215636 22.711591 ( 0.0000, 0.0000, 0.0000) 39 O 1.236587 7.772080 21.410885 ( 0.0000, 0.0000, 0.0000) 40 O 5.155625 7.775620 21.409392 ( 0.0000, 0.0000, 0.0000) 41 O 0.083689 6.210900 25.879871 ( 0.0000, 0.0000, 0.0000) 42 O 4.424940 7.758012 24.607337 ( 0.0000, 0.0000, 0.0000) 43 O 1.981010 7.769240 24.589025 ( 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 0.000422 21.400167 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198331 1.552401 21.457677 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198229 -0.005369 24.827636 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.000758 1.551128 24.867458 ( 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 0.000020 3.104299 21.400794 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194919 4.659439 21.450292 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198212 3.107567 24.824803 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.004073 6.215504 21.442174 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195101 7.772535 21.450277 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204184 6.214296 24.804098 ( 0.0000, 0.0000, 0.0000) 69 O 3.152199 6.204320 26.507272 ( 0.0000, 0.0000, 0.0000) 70 O 3.187112 3.142379 26.518771 ( 0.0000, 0.0000, 0.0000) 71 O 3.188940 -0.035152 26.521671 ( 0.0000, 0.0000, 0.0000) 72 O 1.976586 1.550065 24.615393 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003791 7.896935 24.666904 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003511 4.525960 24.672225 ( 0.0000, 0.0000, 0.0000) 75 H 0.607348 6.213806 26.703087 ( 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 05:49:35 -2.37 +inf -548.020754 2 1 iter: 2 05:50:31 -2.91 -3.02 -548.817777 3 1 iter: 3 05:51:26 -3.34 -2.06 -547.992441 3 1 iter: 4 05:52:21 -3.82 -3.12 -547.987846 3 1 iter: 5 05:53:17 -4.26 -3.44 -547.988967 3 1 iter: 6 05:54:12 -4.52 -3.19 -547.984114 3 1 iter: 7 05:55:08 -4.50 -3.28 -547.996039 3 1 iter: 8 05:56:03 -4.79 -3.36 -548.004694 2 1 iter: 9 05:56:59 -5.22 -3.26 -548.000231 2 1 iter: 10 05:57:54 -4.95 -3.36 -547.985077 3 1 iter: 11 05:58:50 -5.10 -3.14 -547.989851 2 1 iter: 12 05:59:45 -5.57 -3.64 -547.988785 3 1 iter: 13 06:00:40 -5.73 -3.56 -547.990656 2 1 iter: 14 06:01:36 -5.84 -4.17 -547.992537 2 1 iter: 15 06:02:32 -6.09 -4.21 -547.994142 2 1 iter: 16 06:03:27 -6.39 -3.85 -547.989805 2 1 iter: 17 06:04:22 -6.14 -4.13 -547.991647 2 1 iter: 18 06:05:18 -6.52 -4.54 -547.991265 2 1 iter: 19 06:06:13 -6.67 -4.56 -547.991754 2 1 iter: 20 06:07:08 -6.94 -4.57 -547.991286 2 1 iter: 21 06:08:04 -6.83 -4.44 -547.992775 2 1 iter: 22 06:08:59 -7.16 -4.06 -547.991762 2 1 iter: 23 06:09:55 -7.35 -4.65 -547.991621 2 1 iter: 24 06:10:50 -7.79 -5.04 -547.991364 2 1 Converged after 24 iterations. Dipole moment: (-62.959778, -41.983789, -0.252431) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.280038 Potential: -610.238068 External: +0.000000 XC: -405.738409 Entropy (-ST): -1.686642 Local: +25.548396 -------------------------- Free energy: -548.834685 Extrapolated: -547.991364 Dipole-layer corrected work functions: 5.688045, 6.453900 eV Fermi level: -6.07097 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.21695 0.54100 0 338 -6.15288 0.46269 0 339 -6.14635 0.45333 0 340 -6.08745 0.36074 1 337 -6.15860 0.47070 1 338 -6.08387 0.35480 1 339 -6.06285 0.31980 1 340 -6.03920 0.28081 No gap Forces in eV/Ang: 0 O 0.00187 0.02011 -0.35139 1 O -0.00033 -0.00703 0.48483 2 O -0.45612 -0.00004 -0.65868 3 O 0.45600 -0.00004 -0.65796 4 O -0.00181 0.00212 -0.04919 5 O -0.00307 -0.01111 0.15943 6 O -0.04879 -0.00087 -0.02454 7 O 0.04841 -0.00081 -0.02380 8 O 0.01293 0.06245 -0.05528 9 O 0.00814 0.00961 -0.03770 10 O -0.00867 0.00029 0.08161 11 O 0.01157 -0.00028 0.07517 12 O 0.00582 0.04964 -0.03522 13 O -0.02537 -0.00908 0.00233 14 O 0.00191 -0.02220 -0.35168 15 O -0.00029 0.00745 0.48444 16 O -0.45591 0.00025 -0.65674 17 O 0.45578 0.00011 -0.65730 18 O -0.00197 -0.00076 -0.04468 19 O -0.00344 0.00081 0.17085 20 O -0.04072 -0.00443 -0.02592 21 O 0.04038 -0.00590 -0.02857 22 O 0.01343 -0.07346 -0.06306 23 O 0.01012 -0.01192 -0.04025 24 O 0.01128 -0.00095 0.01744 25 O -0.01359 0.00519 0.02528 26 O 0.00418 -0.07146 -0.04660 27 O -0.02998 -0.01706 -0.00560 28 O 0.10889 0.01197 -0.08203 29 O -0.00168 -0.00104 -0.32855 30 O 0.00186 0.00008 0.48266 31 O -0.45600 -0.00027 -0.65681 32 O 0.45590 -0.00014 -0.65735 33 O 0.00552 0.00285 -0.00813 34 O 0.00387 -0.00805 0.40467 35 O -0.04086 0.00205 -0.02604 36 O 0.04044 0.00358 -0.02891 37 O 0.03870 -0.00082 -0.00181 38 O 0.01005 -0.00024 -0.00531 39 O 0.01403 -0.00074 0.02070 40 O -0.01482 -0.00627 0.02576 41 O -0.06196 0.03265 0.26953 42 O -0.03592 0.00059 0.00623 43 O 0.09801 0.00911 -0.06377 44 O 0.00013 0.00171 1.40822 45 O 0.00019 -0.00129 1.40783 46 O 0.00093 0.00049 1.40771 47 Ru 0.00003 0.00349 1.61907 48 Ru 0.00001 0.00016 -2.36870 49 Ru 0.00039 0.00113 0.41300 50 Ru 0.00095 0.00162 -0.35553 51 Ru -0.00354 -0.00953 -0.05566 52 Ru 0.00520 0.00104 -0.01097 53 Ru 0.00692 0.01189 -0.00689 54 Ti 0.00533 -0.00759 0.00597 55 Ru 0.00004 -0.00372 1.61900 56 Ru -0.00119 -0.00166 -2.36018 57 Ru 0.00053 -0.00655 0.41510 58 Ru -0.00486 0.07411 -0.29226 59 Ru -0.00359 0.00866 -0.05443 60 Ru -0.00045 0.01485 -0.00580 61 Ru 0.00939 -0.00786 -0.01452 62 Ru 0.00115 0.00013 1.60245 63 Ru -0.00117 0.00139 -2.36089 64 Ru -0.00399 -0.00159 0.40398 65 Ru -0.00466 -0.07163 -0.29394 66 Ru 0.00941 0.00169 0.03856 67 Ru -0.00006 -0.00968 -0.00096 68 Ru 0.00002 -0.00185 -0.01429 69 O 0.00613 -0.01927 -0.00694 70 O 0.00600 -0.01925 -0.00682 71 O 0.00557 0.01975 -0.00127 72 O 0.03161 -0.00256 0.01354 73 Ti 0.00730 0.00907 0.08358 74 Ti 0.01316 0.00772 0.05619 75 H -0.16809 -0.00763 -0.07282 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O O Ru Ti O O O O O Ru Ti O O ORu O O Ru 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 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 3.197037 -0.001428 20.179189 ( 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 -0.000407 -0.011060 23.376276 ( 0.0000, 0.0000, 0.0000) 9 O 3.199109 -0.002522 22.725005 ( 0.0000, 0.0000, 0.0000) 10 O 1.239525 1.551843 21.410039 ( 0.0000, 0.0000, 0.0000) 11 O 5.156100 1.551737 21.410838 ( 0.0000, 0.0000, 0.0000) 12 O 0.001897 -0.014919 25.880290 ( 0.0000, 0.0000, 0.0000) 13 O 4.418475 1.550665 24.617281 ( 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 3.197108 3.107535 20.179514 ( 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 -0.001174 3.110979 23.378475 ( 0.0000, 0.0000, 0.0000) 23 O 3.199199 3.108126 22.724103 ( 0.0000, 0.0000, 0.0000) 24 O 1.236768 4.658406 21.412683 ( 0.0000, 0.0000, 0.0000) 25 O 5.155139 4.655780 21.411304 ( 0.0000, 0.0000, 0.0000) 26 O 0.001735 3.116888 25.884321 ( 0.0000, 0.0000, 0.0000) 27 O 4.425448 4.670948 24.605249 ( 0.0000, 0.0000, 0.0000) 28 O 1.981086 4.657368 24.584866 ( 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 3.194994 6.216007 20.178783 ( 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 -0.015408 6.216886 23.365699 ( 0.0000, 0.0000, 0.0000) 38 O 3.198746 6.215616 22.711999 ( 0.0000, 0.0000, 0.0000) 39 O 1.236927 7.772014 21.411697 ( 0.0000, 0.0000, 0.0000) 40 O 5.155384 7.775241 21.410361 ( 0.0000, 0.0000, 0.0000) 41 O 0.077315 6.211440 25.887394 ( 0.0000, 0.0000, 0.0000) 42 O 4.423915 7.758477 24.607535 ( 0.0000, 0.0000, 0.0000) 43 O 1.981749 7.769312 24.589731 ( 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 0.000151 0.000033 21.400338 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198358 1.552396 21.456752 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198076 -0.005109 24.827718 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.000713 1.551011 24.864519 ( 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 -0.000041 3.104691 21.400938 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194995 4.659733 21.449868 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198083 3.107588 24.824918 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003747 6.215569 21.443929 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195179 7.772396 21.449987 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203849 6.214338 24.803058 ( 0.0000, 0.0000, 0.0000) 69 O 3.153436 6.203679 26.506059 ( 0.0000, 0.0000, 0.0000) 70 O 3.187561 3.141947 26.518717 ( 0.0000, 0.0000, 0.0000) 71 O 3.189320 -0.034584 26.521607 ( 0.0000, 0.0000, 0.0000) 72 O 1.976905 1.550205 24.615468 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003056 7.897364 24.669902 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002854 4.525980 24.674667 ( 0.0000, 0.0000, 0.0000) 75 H 0.612595 6.213804 26.697655 ( 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 06:12:57 -3.27 +inf -548.071704 3 1 iter: 2 06:13:53 -3.10 -2.93 -549.886801 4 1 iter: 3 06:14:48 -3.12 -1.89 -548.163329 3 1 iter: 4 06:15:43 -3.93 -2.55 -548.041505 3 1 iter: 5 06:16:39 -4.72 -3.12 -548.013898 3 1 iter: 6 06:17:35 -4.91 -3.38 -547.993925 3 1 iter: 7 06:18:30 -5.66 -3.41 -547.993599 2 1 iter: 8 06:19:25 -5.61 -3.48 -547.996471 3 1 iter: 9 06:20:21 -5.81 -3.99 -547.995168 2 1 iter: 10 06:21:17 -5.65 -4.07 -547.992915 2 1 iter: 11 06:22:12 -5.59 -3.63 -547.999982 2 1 iter: 12 06:23:07 -5.66 -3.58 -547.992725 3 1 iter: 13 06:24:03 -6.26 -4.08 -547.995207 2 1 iter: 14 06:24:58 -6.47 -4.28 -547.993811 2 1 iter: 15 06:25:54 -6.60 -4.35 -547.995323 2 1 iter: 16 06:26:49 -6.92 -4.20 -547.994862 2 1 iter: 17 06:27:45 -7.34 -4.54 -547.994583 2 1 iter: 18 06:28:40 -7.19 -4.63 -547.994013 2 1 iter: 19 06:29:36 -7.47 -4.64 -547.994533 2 1 Converged after 19 iterations. Dipole moment: (-62.778846, -42.256943, -0.254076) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.519854 Potential: -610.419071 External: +0.000000 XC: -405.800381 Entropy (-ST): -1.685733 Local: +25.547932 -------------------------- Free energy: -548.837399 Extrapolated: -547.994533 Dipole-layer corrected work functions: 5.688262, 6.459106 eV Fermi level: -6.07368 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.21909 0.54041 0 338 -6.15592 0.46316 0 339 -6.14880 0.45295 0 340 -6.09045 0.36122 1 337 -6.16117 0.47050 1 338 -6.08667 0.35494 1 339 -6.06558 0.31983 1 340 -6.04173 0.28052 No gap Forces in eV/Ang: 0 O 0.00187 0.02056 -0.35181 1 O -0.00029 -0.00627 0.48376 2 O -0.45619 0.00021 -0.65903 3 O 0.45607 0.00021 -0.65833 4 O -0.00233 -0.00068 -0.02629 5 O -0.00339 -0.01058 0.16520 6 O -0.04776 -0.00068 -0.02633 7 O 0.04738 -0.00063 -0.02572 8 O 0.01124 0.03463 -0.04421 9 O 0.00737 0.01057 -0.03173 10 O 0.00485 0.00109 0.05071 11 O -0.00321 0.00055 0.04561 12 O 0.00759 0.04292 -0.01472 13 O -0.02243 -0.00683 -0.00019 14 O 0.00191 -0.02257 -0.35235 15 O -0.00024 0.00712 0.48324 16 O -0.45607 -0.00017 -0.65716 17 O 0.45595 -0.00031 -0.65770 18 O -0.00219 0.00061 -0.02232 19 O -0.00376 0.00012 0.17573 20 O -0.04008 -0.00420 -0.02729 21 O 0.03977 -0.00553 -0.02994 22 O 0.01204 -0.04227 -0.05013 23 O 0.00921 -0.01169 -0.03291 24 O 0.01146 -0.00388 0.01116 25 O -0.01139 0.00113 0.01954 26 O 0.00643 -0.05716 -0.02761 27 O 0.00452 -0.00947 -0.01165 28 O 0.05856 0.01319 -0.08028 29 O -0.00165 -0.00112 -0.32780 30 O 0.00176 -0.00037 0.48184 31 O -0.45618 -0.00012 -0.65730 32 O 0.45608 0.00002 -0.65781 33 O 0.00371 0.00223 -0.00675 34 O 0.00390 -0.00780 0.41737 35 O -0.04003 0.00173 -0.02746 36 O 0.03962 0.00310 -0.03031 37 O 0.02596 -0.00083 0.03086 38 O 0.01000 -0.00016 -0.01200 39 O 0.01328 0.00229 0.01281 40 O -0.01283 -0.00268 0.01982 41 O -0.19309 0.01750 0.03962 42 O -0.00322 -0.00332 -0.00043 43 O 0.05006 0.00527 -0.05975 44 O 0.00011 0.00222 1.40812 45 O 0.00017 -0.00131 1.40750 46 O 0.00092 0.00001 1.40802 47 Ru 0.00003 0.00431 1.61882 48 Ru 0.00001 0.00065 -2.37134 49 Ru 0.00026 0.00031 0.40242 50 Ru 0.00103 0.00203 -0.35597 51 Ru -0.00198 -0.00495 -0.04164 52 Ru 0.00375 0.00012 0.00200 53 Ru 0.00797 0.01830 -0.00507 54 Ti 0.00461 -0.00364 0.00628 55 Ru 0.00004 -0.00409 1.61878 56 Ru -0.00114 -0.00288 -2.36256 57 Ru 0.00036 -0.00582 0.40505 58 Ru -0.00485 0.07699 -0.29080 59 Ru -0.00218 0.00417 -0.04124 60 Ru 0.00052 0.00815 -0.00611 61 Ru 0.01069 -0.01781 -0.01337 62 Ru 0.00112 -0.00033 1.60181 63 Ru -0.00112 0.00214 -2.36287 64 Ru -0.00370 -0.00144 0.39992 65 Ru -0.00465 -0.07495 -0.29229 66 Ru 0.00573 0.00049 0.01397 67 Ru 0.00088 -0.00399 -0.00277 68 Ru 0.00538 -0.00045 -0.01156 69 O 0.00407 -0.01461 0.00355 70 O 0.00276 -0.01758 -0.00129 71 O 0.00372 0.01762 0.00477 72 O 0.02882 -0.00193 0.01081 73 Ti 0.01533 -0.00590 0.04850 74 Ti 0.01986 0.01558 0.03475 75 H -0.04280 -0.00662 0.11828 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O O Ru Ti O O O O O Ru Ti O O ORu O O Ru 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 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 3.196975 -0.001440 20.177262 ( 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 -0.000219 -0.009210 23.375935 ( 0.0000, 0.0000, 0.0000) 9 O 3.199174 -0.002279 22.723592 ( 0.0000, 0.0000, 0.0000) 10 O 1.239347 1.551843 21.413424 ( 0.0000, 0.0000, 0.0000) 11 O 5.156220 1.551740 21.413921 ( 0.0000, 0.0000, 0.0000) 12 O 0.001874 -0.011967 25.879537 ( 0.0000, 0.0000, 0.0000) 13 O 4.417235 1.550693 24.617231 ( 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 3.197020 3.107537 20.177903 ( 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 -0.000890 3.109285 23.377670 ( 0.0000, 0.0000, 0.0000) 23 O 3.199320 3.107843 22.722206 ( 0.0000, 0.0000, 0.0000) 24 O 1.237360 4.658394 21.413795 ( 0.0000, 0.0000, 0.0000) 25 O 5.154761 4.656212 21.412768 ( 0.0000, 0.0000, 0.0000) 26 O 0.001693 3.113780 25.882677 ( 0.0000, 0.0000, 0.0000) 27 O 4.424638 4.669757 24.604773 ( 0.0000, 0.0000, 0.0000) 28 O 1.982242 4.657899 24.584382 ( 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 3.195189 6.216154 20.177962 ( 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 -0.013689 6.216938 23.367122 ( 0.0000, 0.0000, 0.0000) 38 O 3.198927 6.215573 22.712291 ( 0.0000, 0.0000, 0.0000) 39 O 1.237621 7.772061 21.412992 ( 0.0000, 0.0000, 0.0000) 40 O 5.154877 7.774776 21.411962 ( 0.0000, 0.0000, 0.0000) 41 O 0.064609 6.212331 25.897629 ( 0.0000, 0.0000, 0.0000) 42 O 4.422843 7.758985 24.607571 ( 0.0000, 0.0000, 0.0000) 43 O 1.982645 7.769345 24.589978 ( 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 0.000045 -0.000465 21.399745 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198417 1.552363 21.455955 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197931 -0.004341 24.827741 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.000642 1.550855 24.860720 ( 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 3.105173 21.400308 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195145 4.660197 21.449212 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198026 3.107189 24.824886 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003227 6.215648 21.446570 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195334 7.772209 21.449542 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203458 6.214422 24.801231 ( 0.0000, 0.0000, 0.0000) 69 O 3.155139 6.202655 26.504606 ( 0.0000, 0.0000, 0.0000) 70 O 3.188207 3.141116 26.518810 ( 0.0000, 0.0000, 0.0000) 71 O 3.189898 -0.033555 26.521749 ( 0.0000, 0.0000, 0.0000) 72 O 1.977804 1.550406 24.615582 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002306 7.898472 24.674143 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002286 4.525608 24.678135 ( 0.0000, 0.0000, 0.0000) 75 H 0.621420 6.213754 26.692625 ( 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 06:31:43 -2.96 +inf -547.990451 3 1 iter: 2 06:32:38 -3.57 -3.35 -548.143820 3 1 iter: 3 06:33:34 -4.00 -2.59 -548.004954 3 1 iter: 4 06:34:29 -4.47 -3.16 -547.998657 3 1 iter: 5 06:35:24 -4.88 -3.64 -547.997058 2 1 iter: 6 06:36:20 -4.87 -3.78 -547.995906 2 1 iter: 7 06:37:15 -4.94 -3.73 -547.999721 2 1 iter: 8 06:38:10 -5.32 -3.74 -547.996222 2 1 iter: 9 06:39:06 -5.62 -4.03 -547.996602 2 1 iter: 10 06:40:02 -5.85 -3.73 -547.996218 2 1 iter: 11 06:40:57 -5.88 -4.02 -547.997803 2 1 iter: 12 06:41:52 -5.97 -4.00 -547.995774 2 1 iter: 13 06:42:48 -6.41 -4.17 -547.996761 2 1 iter: 14 06:43:43 -6.71 -4.37 -547.996610 2 1 iter: 15 06:44:38 -6.64 -4.40 -547.996422 2 1 iter: 16 06:45:34 -6.76 -4.25 -547.996057 2 1 iter: 17 06:46:29 -6.97 -4.44 -547.996969 2 1 iter: 18 06:47:24 -7.35 -4.53 -547.996633 2 1 iter: 19 06:48:20 -7.33 -4.69 -547.996547 2 1 iter: 20 06:49:15 -7.29 -4.59 -547.996957 2 1 iter: 21 06:50:10 -7.51 -4.54 -547.996868 2 1 Converged after 21 iterations. Dipole moment: (-62.426152, -42.790217, -0.257174) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.514336 Potential: -610.417158 External: +0.000000 XC: -405.792968 Entropy (-ST): -1.685468 Local: +25.541656 -------------------------- Free energy: -548.839602 Extrapolated: -547.996868 Dipole-layer corrected work functions: 5.688078, 6.468321 eV Fermi level: -6.07820 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.22236 0.53913 0 338 -6.16076 0.46361 0 339 -6.15308 0.45261 0 340 -6.09556 0.36220 1 337 -6.16570 0.47053 1 338 -6.09136 0.35524 1 339 -6.07031 0.32019 1 340 -6.04576 0.27974 No gap Forces in eV/Ang: 0 O 0.00185 0.02007 -0.35198 1 O -0.00020 -0.00665 0.48243 2 O -0.45578 -0.00010 -0.65900 3 O 0.45567 -0.00010 -0.65832 4 O -0.00269 -0.00314 0.00226 5 O -0.00391 -0.01047 0.16603 6 O -0.04656 -0.00063 -0.02764 7 O 0.04619 -0.00062 -0.02730 8 O 0.00725 -0.00599 -0.01552 9 O 0.00621 0.00684 -0.01462 10 O 0.01983 0.00027 -0.00247 11 O -0.01720 -0.00035 -0.00421 12 O 0.00870 0.01271 0.00731 13 O -0.00263 -0.00310 -0.00578 14 O 0.00190 -0.02233 -0.35200 15 O -0.00014 0.00714 0.48189 16 O -0.45583 0.00029 -0.65717 17 O 0.45571 0.00012 -0.65768 18 O -0.00209 0.00183 0.00473 19 O -0.00429 -0.00045 0.17527 20 O -0.03912 -0.00377 -0.02850 21 O 0.03882 -0.00484 -0.03115 22 O 0.00824 0.00393 -0.01585 23 O 0.00760 -0.00635 -0.01365 24 O 0.00565 -0.00315 -0.00122 25 O -0.00315 -0.00074 0.00507 26 O 0.00913 -0.01283 -0.00279 27 O 0.03883 -0.00416 -0.01340 28 O -0.00148 0.00494 -0.07375 29 O -0.00157 -0.00088 -0.32706 30 O 0.00162 -0.00004 0.48062 31 O -0.45591 -0.00025 -0.65729 32 O 0.45581 -0.00010 -0.65778 33 O 0.00086 0.00116 -0.00219 34 O 0.00419 -0.00727 0.43645 35 O -0.03883 0.00137 -0.02920 36 O 0.03845 0.00250 -0.03200 37 O 0.00149 -0.00100 0.03595 38 O 0.00854 0.00050 -0.01852 39 O 0.00623 0.00220 -0.00150 40 O -0.00407 -0.00011 0.00481 41 O -0.08602 -0.00226 -0.07027 42 O 0.03245 -0.00005 -0.00677 43 O -0.00471 0.00605 -0.05427 44 O 0.00009 0.00106 1.40908 45 O 0.00015 -0.00064 1.40844 46 O 0.00088 0.00050 1.40931 47 Ru 0.00004 0.00358 1.61884 48 Ru 0.00000 0.00020 -2.37132 49 Ru -0.00004 -0.00128 0.39222 50 Ru 0.00120 0.00177 -0.35989 51 Ru 0.00067 0.00461 -0.00334 52 Ru 0.00082 -0.00147 0.01108 53 Ru 0.01176 0.00794 0.00451 54 Ti 0.00446 0.00039 -0.01261 55 Ru 0.00005 -0.00391 1.61861 56 Ru -0.00109 -0.00301 -2.36296 57 Ru 0.00001 -0.00509 0.39649 58 Ru -0.00481 0.08311 -0.29028 59 Ru 0.00038 -0.00521 -0.00397 60 Ru 0.00136 -0.00001 -0.00510 61 Ru 0.01480 -0.01034 -0.00397 62 Ru 0.00107 0.00023 1.60161 63 Ru -0.00107 0.00270 -2.36435 64 Ru -0.00330 -0.00047 0.39528 65 Ru -0.00462 -0.08083 -0.29180 66 Ru 0.00157 -0.00050 0.00075 67 Ru 0.00173 0.00270 -0.00402 68 Ru 0.01854 0.00052 0.00499 69 O -0.00090 -0.00673 -0.00258 70 O -0.00273 -0.00988 -0.00749 71 O 0.00008 0.00919 0.00096 72 O 0.01189 -0.00126 0.00465 73 Ti 0.01886 -0.01135 0.00130 74 Ti 0.02126 0.01309 0.00074 75 H -0.02610 -0.00281 0.15534 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O O Ru Ti O O O O O Ru Ti O O ORu O O Ru 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 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 3.196887 -0.001296 20.176685 ( 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 0.000248 -0.009154 23.375922 ( 0.0000, 0.0000, 0.0000) 9 O 3.199702 -0.001961 22.722987 ( 0.0000, 0.0000, 0.0000) 10 O 1.239125 1.551963 21.414296 ( 0.0000, 0.0000, 0.0000) 11 O 5.156602 1.551811 21.414738 ( 0.0000, 0.0000, 0.0000) 12 O 0.002266 -0.013581 25.878511 ( 0.0000, 0.0000, 0.0000) 13 O 4.417986 1.550224 24.617563 ( 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 3.197001 3.107483 20.177048 ( 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 -0.000537 3.108499 23.377957 ( 0.0000, 0.0000, 0.0000) 23 O 3.199914 3.107434 22.721910 ( 0.0000, 0.0000, 0.0000) 24 O 1.237279 4.658571 21.413433 ( 0.0000, 0.0000, 0.0000) 25 O 5.154592 4.656329 21.412713 ( 0.0000, 0.0000, 0.0000) 26 O 0.001961 3.114778 25.881534 ( 0.0000, 0.0000, 0.0000) 27 O 4.424932 4.669777 24.605311 ( 0.0000, 0.0000, 0.0000) 28 O 1.986013 4.657636 24.580286 ( 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 3.195249 6.216154 20.178428 ( 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 -0.012963 6.216853 23.366553 ( 0.0000, 0.0000, 0.0000) 38 O 3.199460 6.215662 22.711984 ( 0.0000, 0.0000, 0.0000) 39 O 1.237555 7.771775 21.412571 ( 0.0000, 0.0000, 0.0000) 40 O 5.154734 7.774622 21.411821 ( 0.0000, 0.0000, 0.0000) 41 O 0.068360 6.212117 25.894373 ( 0.0000, 0.0000, 0.0000) 42 O 4.422996 7.758839 24.608343 ( 0.0000, 0.0000, 0.0000) 43 O 1.986014 7.769926 24.587064 ( 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 0.000010 -0.000643 21.399426 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198627 1.552439 21.455107 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198728 -0.004719 24.827505 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.001188 1.550726 24.861022 ( 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 3.105347 21.399999 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194965 4.660267 21.449311 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198856 3.107325 24.824167 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003340 6.215651 21.445362 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195174 7.772134 21.449695 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204358 6.214318 24.802250 ( 0.0000, 0.0000, 0.0000) 69 O 3.154444 6.202425 26.505248 ( 0.0000, 0.0000, 0.0000) 70 O 3.187887 3.140885 26.518064 ( 0.0000, 0.0000, 0.0000) 71 O 3.189670 -0.033480 26.521403 ( 0.0000, 0.0000, 0.0000) 72 O 1.978010 1.550095 24.616518 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003386 7.897840 24.672370 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003352 4.526108 24.676024 ( 0.0000, 0.0000, 0.0000) 75 H 0.607400 6.213469 26.702342 ( 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 06:52:17 -3.32 +inf -547.999816 3 1 iter: 2 06:53:13 -3.12 -2.90 -549.837312 3 1 iter: 3 06:54:09 -3.33 -2.00 -548.044520 2 1 iter: 4 06:55:05 -4.02 -3.16 -548.011780 3 1 iter: 5 06:56:00 -4.54 -3.47 -548.004825 2 1 iter: 6 06:56:56 -4.88 -3.79 -547.997816 3 1 iter: 7 06:57:51 -5.53 -3.72 -548.009061 3 1 iter: 8 06:58:47 -5.44 -3.58 -548.006953 2 1 iter: 9 06:59:43 -5.37 -3.57 -547.998795 3 1 iter: 10 07:00:38 -5.72 -4.05 -548.003111 2 1 iter: 11 07:01:34 -6.01 -3.68 -547.999376 2 1 iter: 12 07:02:29 -6.34 -4.44 -547.998579 2 1 iter: 13 07:03:25 -6.62 -4.44 -547.998518 2 1 iter: 14 07:04:20 -7.07 -4.41 -547.999375 2 1 iter: 15 07:05:16 -7.27 -4.72 -547.999105 2 1 iter: 16 07:06:12 -7.65 -4.73 -547.998941 2 1 Converged after 16 iterations. Dipole moment: (-62.787452, -42.667635, -0.252514) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.706951 Potential: -610.570431 External: +0.000000 XC: -405.833199 Entropy (-ST): -1.685240 Local: +25.540358 -------------------------- Free energy: -548.841561 Extrapolated: -547.998941 Dipole-layer corrected work functions: 5.688642, 6.454749 eV Fermi level: -6.07170 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.21615 0.53944 0 338 -6.15492 0.46456 0 339 -6.14610 0.45192 0 340 -6.08896 0.36204 1 337 -6.15860 0.46970 1 338 -6.08464 0.35488 1 339 -6.06390 0.32035 1 340 -6.03942 0.28000 No gap Forces in eV/Ang: 0 O 0.00172 0.02070 -0.35237 1 O -0.00025 -0.00621 0.48086 2 O -0.45640 0.00013 -0.65918 3 O 0.45634 0.00013 -0.65854 4 O -0.00329 -0.00579 -0.00249 5 O -0.00430 -0.00953 0.16447 6 O -0.04645 -0.00071 -0.02939 7 O 0.04596 -0.00064 -0.02931 8 O 0.00740 0.00151 -0.02048 9 O 0.00685 0.00929 -0.02043 10 O 0.03114 -0.00105 -0.01151 11 O -0.02839 -0.00145 -0.01423 12 O 0.01180 0.01516 0.01235 13 O -0.00692 -0.00257 -0.00697 14 O 0.00178 -0.02270 -0.35272 15 O -0.00021 0.00699 0.48029 16 O -0.45648 0.00003 -0.65739 17 O 0.45639 -0.00011 -0.65791 18 O -0.00286 0.00322 0.00360 19 O -0.00475 -0.00081 0.17360 20 O -0.03935 -0.00316 -0.02939 21 O 0.03908 -0.00424 -0.03205 22 O 0.01015 0.00185 -0.02722 23 O 0.00834 -0.00942 -0.02265 24 O 0.00659 -0.00581 0.00170 25 O -0.00266 -0.00338 0.00819 26 O 0.01469 -0.01542 0.00288 27 O 0.06271 -0.00760 -0.01703 28 O -0.05105 0.01509 -0.05305 29 O -0.00165 -0.00106 -0.32737 30 O 0.00153 -0.00031 0.48063 31 O -0.45656 -0.00021 -0.65750 32 O 0.45648 -0.00009 -0.65801 33 O 0.00155 0.00115 -0.01178 34 O 0.00332 -0.00755 0.42199 35 O -0.03927 0.00089 -0.02967 36 O 0.03887 0.00197 -0.03257 37 O -0.00026 -0.00329 0.03778 38 O 0.01195 0.00011 -0.01762 39 O 0.00728 0.00501 0.00230 40 O -0.00399 0.00196 0.00850 41 O -0.07829 0.00783 -0.01864 42 O 0.05422 -0.00139 -0.00929 43 O -0.02971 -0.00064 -0.06657 44 O 0.00003 0.00131 1.40685 45 O 0.00011 -0.00049 1.40618 46 O 0.00092 0.00008 1.40714 47 Ru 0.00001 0.00408 1.61905 48 Ru 0.00005 0.00053 -2.37589 49 Ru 0.00001 -0.00148 0.38851 50 Ru 0.00157 0.00192 -0.36310 51 Ru 0.00293 0.01245 0.00585 52 Ru -0.00094 -0.00047 0.02788 53 Ru 0.01661 0.01738 -0.00320 54 Ti 0.00573 0.00052 -0.01476 55 Ru 0.00002 -0.00397 1.61895 56 Ru -0.00108 -0.00346 -2.36752 57 Ru 0.00016 -0.00438 0.39026 58 Ru -0.00431 0.08271 -0.29413 59 Ru 0.00245 -0.01227 0.00643 60 Ru 0.00247 -0.00832 -0.00680 61 Ru 0.02163 -0.02085 -0.01183 62 Ru 0.00102 -0.00019 1.60201 63 Ru -0.00105 0.00281 -2.36806 64 Ru -0.00281 -0.00096 0.39770 65 Ru -0.00407 -0.08062 -0.29573 66 Ru -0.00046 -0.00170 0.00696 67 Ru 0.00314 0.00920 -0.00713 68 Ru 0.03103 0.00231 -0.00951 69 O -0.00470 -0.00914 0.00610 70 O -0.00318 -0.01164 0.00061 71 O 0.00100 0.01144 0.01188 72 O 0.01792 -0.00004 0.00609 73 Ti 0.02080 -0.00167 0.01195 74 Ti 0.02575 0.00218 0.00860 75 H -0.06466 -0.00504 0.12600 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru 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 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 3.196649 -0.001049 20.175151 ( 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 0.001394 -0.008724 23.375557 ( 0.0000, 0.0000, 0.0000) 9 O 3.200978 -0.001109 22.721278 ( 0.0000, 0.0000, 0.0000) 10 O 1.238989 1.552208 21.416284 ( 0.0000, 0.0000, 0.0000) 11 O 5.157123 1.551944 21.416548 ( 0.0000, 0.0000, 0.0000) 12 O 0.003302 -0.016877 25.876285 ( 0.0000, 0.0000, 0.0000) 13 O 4.419497 1.549131 24.618251 ( 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 3.196921 3.107406 20.174996 ( 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 0.000397 3.106499 23.378102 ( 0.0000, 0.0000, 0.0000) 23 O 3.201356 3.106362 22.720825 ( 0.0000, 0.0000, 0.0000) 24 O 1.237189 4.658884 21.412723 ( 0.0000, 0.0000, 0.0000) 25 O 5.154162 4.656539 21.412769 ( 0.0000, 0.0000, 0.0000) 26 O 0.002773 3.116620 25.878939 ( 0.0000, 0.0000, 0.0000) 27 O 4.426307 4.669660 24.606341 ( 0.0000, 0.0000, 0.0000) 28 O 1.993705 4.657340 24.570795 ( 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 3.195420 6.216170 20.179217 ( 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 -0.011243 6.216594 23.365459 ( 0.0000, 0.0000, 0.0000) 38 O 3.200836 6.215860 22.711178 ( 0.0000, 0.0000, 0.0000) 39 O 1.237511 7.771209 21.411755 ( 0.0000, 0.0000, 0.0000) 40 O 5.154341 7.774305 21.411696 ( 0.0000, 0.0000, 0.0000) 41 O 0.075950 6.211918 25.887958 ( 0.0000, 0.0000, 0.0000) 42 O 4.423938 7.758480 24.610002 ( 0.0000, 0.0000, 0.0000) 43 O 1.993326 7.771146 24.579660 ( 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 -0.000020 -0.000857 21.398711 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199081 1.552631 21.453630 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200745 -0.005308 24.826860 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.002500 1.550426 24.861590 ( 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 -0.000284 3.105563 21.399333 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194592 4.660262 21.449449 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201024 3.107333 24.822344 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003607 6.215631 21.442976 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194856 7.772115 21.449942 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.206813 6.214128 24.804338 ( 0.0000, 0.0000, 0.0000) 69 O 3.152806 6.201747 26.506725 ( 0.0000, 0.0000, 0.0000) 70 O 3.187151 3.140202 26.516438 ( 0.0000, 0.0000, 0.0000) 71 O 3.189196 -0.033139 26.520823 ( 0.0000, 0.0000, 0.0000) 72 O 1.978786 1.549406 24.618735 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006029 7.896527 24.668798 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006055 4.527140 24.671554 ( 0.0000, 0.0000, 0.0000) 75 H 0.574412 6.212732 26.724953 ( 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 07:08:18 -2.62 +inf -548.338103 3 1 iter: 2 07:09:14 -2.09 -2.37 -573.589487 3 1 iter: 3 07:10:09 -2.31 -1.46 -548.120813 3 1 iter: 4 07:11:05 -3.03 -2.69 -548.028078 3 1 iter: 5 07:12:00 -3.69 -3.10 -548.015772 3 1 iter: 6 07:12:56 -4.27 -3.29 -548.003065 3 1 iter: 7 07:13:51 -4.68 -3.12 -547.999298 2 1 iter: 8 07:14:47 -4.59 -3.05 -547.996563 2 1 iter: 9 07:15:42 -4.74 -3.54 -548.011046 3 1 iter: 10 07:16:37 -5.18 -3.36 -548.014049 2 1 iter: 11 07:17:33 -4.88 -3.29 -547.997621 3 1 iter: 12 07:18:28 -4.77 -3.13 -548.006583 3 1 iter: 13 07:19:24 -5.43 -3.76 -547.997702 3 1 iter: 14 07:20:19 -5.74 -3.78 -548.000389 3 1 iter: 15 07:21:14 -5.98 -3.89 -548.002342 2 1 iter: 16 07:22:10 -6.33 -4.21 -548.001901 2 1 iter: 17 07:23:05 -6.25 -4.45 -548.001730 2 1 iter: 18 07:24:01 -6.73 -4.56 -548.002106 2 1 iter: 19 07:24:56 -7.01 -4.46 -548.002194 2 1 iter: 20 07:25:51 -6.94 -4.39 -548.001096 2 1 iter: 21 07:26:47 -7.27 -4.27 -548.001895 2 1 iter: 22 07:27:43 -7.65 -4.87 -548.001551 2 1 Converged after 22 iterations. Dipole moment: (-63.624299, -42.492883, -0.243307) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.953577 Potential: -610.777493 External: +0.000000 XC: -405.880656 Entropy (-ST): -1.683434 Local: +25.544738 -------------------------- Free energy: -548.843268 Extrapolated: -548.001551 Dipole-layer corrected work functions: 5.688330, 6.426502 eV Fermi level: -6.05742 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.20220 0.53978 0 338 -6.14139 0.46561 0 339 -6.13187 0.45199 0 340 -6.07351 0.36009 1 337 -6.14435 0.46974 1 338 -6.07073 0.35549 1 339 -6.05038 0.32161 1 340 -6.02519 0.28008 No gap Forces in eV/Ang: 0 O 0.00143 0.02023 -0.35012 1 O -0.00036 -0.00641 0.47949 2 O -0.45587 0.00004 -0.65910 3 O 0.45589 0.00003 -0.65853 4 O -0.00455 -0.00928 0.00700 5 O -0.00491 -0.00772 0.16278 6 O -0.04549 -0.00094 -0.03002 7 O 0.04472 -0.00080 -0.03054 8 O 0.00765 -0.00750 -0.02230 9 O 0.00588 0.00830 -0.01207 10 O 0.04626 -0.00349 -0.04034 11 O -0.04177 -0.00380 -0.04202 12 O 0.01597 0.01708 0.03235 13 O -0.00199 -0.00080 -0.01553 14 O 0.00151 -0.02201 -0.35040 15 O -0.00038 0.00681 0.47878 16 O -0.45598 0.00009 -0.65739 17 O 0.45594 0.00001 -0.65790 18 O -0.00402 0.00542 0.01434 19 O -0.00554 -0.00164 0.17198 20 O -0.03907 -0.00190 -0.02908 21 O 0.03874 -0.00317 -0.03169 22 O 0.01225 0.02020 -0.03577 23 O 0.00777 -0.00770 -0.01505 24 O 0.00381 -0.00911 0.00187 25 O 0.00386 -0.00732 0.00529 26 O 0.02390 -0.01187 0.02529 27 O 0.09021 -0.00793 -0.02976 28 O -0.17582 -0.00257 0.01020 29 O -0.00174 -0.00110 -0.32672 30 O 0.00134 0.00010 0.48213 31 O -0.45609 -0.00016 -0.65741 32 O 0.45607 -0.00011 -0.65791 33 O 0.00180 0.00087 -0.01737 34 O 0.00116 -0.00789 0.41233 35 O -0.03939 -0.00002 -0.02893 36 O 0.03885 0.00117 -0.03195 37 O -0.00813 -0.00479 0.06517 38 O 0.01492 -0.00169 -0.02908 39 O 0.00408 0.00908 0.00338 40 O 0.00304 0.00569 0.00613 41 O -0.05709 0.00484 0.15815 42 O 0.08413 0.00086 -0.02144 43 O -0.13817 -0.01089 -0.01073 44 O -0.00008 0.00035 1.40884 45 O 0.00002 0.00008 1.40838 46 O 0.00097 0.00044 1.40905 47 Ru -0.00007 0.00394 1.61829 48 Ru 0.00015 0.00013 -2.37479 49 Ru -0.00015 -0.00182 0.38222 50 Ru 0.00233 0.00152 -0.36543 51 Ru 0.00572 0.02258 0.02288 52 Ru -0.00330 -0.00419 0.04638 53 Ru 0.01547 0.01184 0.00421 54 Ti 0.00957 0.00268 -0.03083 55 Ru -0.00007 -0.00402 1.61823 56 Ru -0.00108 -0.00365 -2.36647 57 Ru 0.00038 -0.00357 0.38168 58 Ru -0.00305 0.07939 -0.29685 59 Ru 0.00535 -0.02385 0.02188 60 Ru 0.00443 -0.00736 -0.00776 61 Ru 0.02026 -0.01507 -0.01177 62 Ru 0.00090 0.00003 1.60186 63 Ru -0.00106 0.00339 -2.36700 64 Ru -0.00173 -0.00130 0.40208 65 Ru -0.00273 -0.07698 -0.29881 66 Ru -0.00028 -0.00265 0.00592 67 Ru 0.00500 0.00994 -0.00902 68 Ru 0.05203 0.00262 -0.02771 69 O -0.00591 -0.00971 0.01029 70 O -0.00394 -0.01143 -0.00089 71 O 0.00162 0.01084 0.01299 72 O 0.01761 0.00185 0.00295 73 Ti 0.01818 0.01815 0.02117 74 Ti 0.02781 -0.01393 0.01189 75 H -0.14342 0.00019 -0.03333 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru 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 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 3.196542 -0.001127 20.174880 ( 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 0.001710 -0.008635 23.375089 ( 0.0000, 0.0000, 0.0000) 9 O 3.201255 -0.000856 22.720718 ( 0.0000, 0.0000, 0.0000) 10 O 1.239521 1.552210 21.416543 ( 0.0000, 0.0000, 0.0000) 11 O 5.156711 1.551922 21.416728 ( 0.0000, 0.0000, 0.0000) 12 O 0.003656 -0.016562 25.876324 ( 0.0000, 0.0000, 0.0000) 13 O 4.419534 1.548955 24.618093 ( 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 3.196843 3.107461 20.174767 ( 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 0.000742 3.106304 23.377537 ( 0.0000, 0.0000, 0.0000) 23 O 3.201694 3.106096 22.720298 ( 0.0000, 0.0000, 0.0000) 24 O 1.237324 4.658812 21.412750 ( 0.0000, 0.0000, 0.0000) 25 O 5.154081 4.656544 21.413013 ( 0.0000, 0.0000, 0.0000) 26 O 0.003173 3.116150 25.878663 ( 0.0000, 0.0000, 0.0000) 27 O 4.427413 4.669413 24.605973 ( 0.0000, 0.0000, 0.0000) 28 O 1.993230 4.657211 24.568935 ( 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 3.195488 6.216209 20.179101 ( 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 -0.010897 6.216527 23.366430 ( 0.0000, 0.0000, 0.0000) 38 O 3.201238 6.215863 22.710583 ( 0.0000, 0.0000, 0.0000) 39 O 1.237671 7.771244 21.411799 ( 0.0000, 0.0000, 0.0000) 40 O 5.154239 7.774262 21.411934 ( 0.0000, 0.0000, 0.0000) 41 O 0.074107 6.211942 25.889370 ( 0.0000, 0.0000, 0.0000) 42 O 4.424868 7.758524 24.609906 ( 0.0000, 0.0000, 0.0000) 43 O 1.992910 7.771292 24.578438 ( 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 0.000011 -0.000713 21.398606 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199133 1.552573 21.453833 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201190 -0.005259 24.827018 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.002796 1.550404 24.860874 ( 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 -0.000262 3.105385 21.399199 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194614 4.660348 21.449288 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201556 3.107216 24.822078 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003538 6.215616 21.443104 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194892 7.772136 21.449830 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.207704 6.214123 24.804354 ( 0.0000, 0.0000, 0.0000) 69 O 3.152763 6.201402 26.506629 ( 0.0000, 0.0000, 0.0000) 70 O 3.187075 3.139825 26.516024 ( 0.0000, 0.0000, 0.0000) 71 O 3.189217 -0.032801 26.520746 ( 0.0000, 0.0000, 0.0000) 72 O 1.979239 1.549341 24.619066 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006614 7.896464 24.669086 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006784 4.527352 24.671528 ( 0.0000, 0.0000, 0.0000) 75 H 0.569616 6.212645 26.727985 ( 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 07:29:50 -4.08 +inf -548.056850 3 1 iter: 2 07:30:45 -3.06 -2.85 -551.312205 3 1 iter: 3 07:31:41 -3.22 -1.78 -548.045192 3 1 iter: 4 07:32:37 -3.81 -3.03 -548.038957 3 1 iter: 5 07:33:32 -4.58 -3.12 -548.024828 2 1 iter: 6 07:34:27 -5.07 -3.37 -548.004889 3 1 iter: 7 07:35:23 -5.67 -3.58 -548.004783 2 1 iter: 8 07:36:18 -5.62 -3.77 -548.002829 2 1 iter: 9 07:37:13 -5.98 -4.16 -548.003964 2 1 iter: 10 07:38:09 -6.19 -4.31 -548.004509 2 1 iter: 11 07:39:04 -6.51 -4.03 -548.001731 2 1 iter: 12 07:40:00 -6.49 -3.94 -548.001576 2 1 iter: 13 07:40:55 -6.56 -4.05 -548.003363 2 1 iter: 14 07:41:50 -6.74 -4.63 -548.003013 2 1 iter: 15 07:42:46 -7.10 -4.56 -548.002720 2 1 iter: 16 07:43:41 -7.36 -4.70 -548.003042 2 1 iter: 17 07:44:37 -7.59 -4.83 -548.003125 2 1 Converged after 17 iterations. Dipole moment: (-63.730110, -42.583413, -0.243130) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.875410 Potential: -610.717952 External: +0.000000 XC: -405.865111 Entropy (-ST): -1.683283 Local: +25.546170 -------------------------- Free energy: -548.844766 Extrapolated: -548.003125 Dipole-layer corrected work functions: 5.687736, 6.425373 eV Fermi level: -6.05655 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.20113 0.53957 0 338 -6.14056 0.46565 0 339 -6.13125 0.45235 0 340 -6.07195 0.35894 1 337 -6.14372 0.47006 1 338 -6.07005 0.35579 1 339 -6.04966 0.32184 1 340 -6.02420 0.27988 No gap Forces in eV/Ang: 0 O 0.00140 0.01982 -0.34992 1 O -0.00034 -0.00618 0.47905 2 O -0.45602 0.00010 -0.65864 3 O 0.45603 0.00009 -0.65810 4 O -0.00402 -0.00870 0.00836 5 O -0.00508 -0.00666 0.16364 6 O -0.04510 -0.00091 -0.03045 7 O 0.04430 -0.00074 -0.03120 8 O 0.00644 -0.00877 -0.01646 9 O 0.00586 0.00423 -0.00448 10 O 0.03667 -0.00375 -0.04351 11 O -0.03262 -0.00386 -0.04498 12 O 0.01646 0.01850 0.02683 13 O 0.00419 -0.00054 -0.01932 14 O 0.00149 -0.02164 -0.35027 15 O -0.00037 0.00667 0.47820 16 O -0.45618 -0.00009 -0.65696 17 O 0.45614 -0.00016 -0.65750 18 O -0.00352 0.00511 0.01648 19 O -0.00579 -0.00280 0.17244 20 O -0.03886 -0.00190 -0.02953 21 O 0.03855 -0.00299 -0.03226 22 O 0.01088 0.01966 -0.02945 23 O 0.00801 -0.00529 -0.00898 24 O -0.00135 -0.00806 0.00125 25 O 0.00944 -0.00724 0.00382 26 O 0.02519 -0.01064 0.02196 27 O 0.06996 -0.00635 -0.02854 28 O -0.14947 0.00382 0.02014 29 O -0.00172 -0.00109 -0.32616 30 O 0.00130 0.00001 0.48150 31 O -0.45629 -0.00005 -0.65701 32 O 0.45628 -0.00001 -0.65753 33 O 0.00152 0.00055 -0.01717 34 O 0.00091 -0.00794 0.41529 35 O -0.03914 -0.00004 -0.02937 36 O 0.03862 0.00094 -0.03256 37 O -0.01339 -0.00417 0.05297 38 O 0.01670 -0.00150 -0.02356 39 O -0.00155 0.00805 0.00314 40 O 0.00905 0.00566 0.00506 41 O -0.06297 0.00235 0.15502 42 O 0.06843 0.00283 -0.02378 43 O -0.11738 -0.01798 0.00454 44 O -0.00009 0.00053 1.41116 45 O 0.00003 0.00001 1.41061 46 O 0.00105 0.00033 1.41144 47 Ru -0.00009 0.00416 1.61906 48 Ru 0.00017 0.00023 -2.37333 49 Ru -0.00022 -0.00162 0.38203 50 Ru 0.00234 0.00159 -0.36556 51 Ru 0.00540 0.01978 0.02482 52 Ru -0.00351 -0.00276 0.03476 53 Ru 0.00732 0.00133 -0.00114 54 Ti 0.00948 0.00261 -0.02486 55 Ru -0.00008 -0.00413 1.61899 56 Ru -0.00110 -0.00395 -2.36456 57 Ru 0.00035 -0.00385 0.38199 58 Ru -0.00302 0.07937 -0.29620 59 Ru 0.00517 -0.02129 0.02374 60 Ru 0.00458 -0.01256 -0.00878 61 Ru 0.01103 -0.00378 -0.01460 62 Ru 0.00087 -0.00008 1.60258 63 Ru -0.00108 0.00360 -2.36503 64 Ru -0.00159 -0.00123 0.40194 65 Ru -0.00270 -0.07701 -0.29806 66 Ru -0.00109 -0.00230 0.01416 67 Ru 0.00493 0.01263 -0.01037 68 Ru 0.02597 0.00010 -0.02941 69 O -0.01437 -0.00969 0.00233 70 O -0.00536 -0.00489 0.00048 71 O 0.00082 0.00431 0.01785 72 O 0.01824 0.00177 -0.00130 73 Ti 0.02051 0.01762 0.02181 74 Ti 0.02966 -0.01384 0.01559 75 H -0.14749 0.00004 -0.03051 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru 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 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 3.195882 -0.001533 20.172941 ( 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 0.003715 -0.008152 23.372930 ( 0.0000, 0.0000, 0.0000) 9 O 3.203140 0.000558 22.717481 ( 0.0000, 0.0000, 0.0000) 10 O 1.242163 1.552235 21.418279 ( 0.0000, 0.0000, 0.0000) 11 O 5.154824 1.551796 21.417955 ( 0.0000, 0.0000, 0.0000) 12 O 0.006006 -0.015174 25.875808 ( 0.0000, 0.0000, 0.0000) 13 O 4.420461 1.547755 24.616987 ( 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 3.196385 3.107772 20.173067 ( 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 0.002892 3.104909 23.374840 ( 0.0000, 0.0000, 0.0000) 23 O 3.203996 3.104449 22.717194 ( 0.0000, 0.0000, 0.0000) 24 O 1.237791 4.658514 21.412840 ( 0.0000, 0.0000, 0.0000) 25 O 5.153931 4.656673 21.414501 ( 0.0000, 0.0000, 0.0000) 26 O 0.005842 3.113820 25.876280 ( 0.0000, 0.0000, 0.0000) 27 O 4.433242 4.667849 24.603970 ( 0.0000, 0.0000, 0.0000) 28 O 1.992421 4.656730 24.557347 ( 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 3.195921 6.216435 20.178422 ( 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 -0.008730 6.216115 23.371639 ( 0.0000, 0.0000, 0.0000) 38 O 3.204047 6.215924 22.707279 ( 0.0000, 0.0000, 0.0000) 39 O 1.238271 7.771290 21.412018 ( 0.0000, 0.0000, 0.0000) 40 O 5.153984 7.773893 21.413407 ( 0.0000, 0.0000, 0.0000) 41 O 0.062786 6.211920 25.898107 ( 0.0000, 0.0000, 0.0000) 42 O 4.429866 7.758974 24.609469 ( 0.0000, 0.0000, 0.0000) 43 O 1.992219 7.771854 24.571304 ( 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 0.000194 -0.000053 21.398476 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199488 1.552335 21.453954 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203682 -0.005690 24.827504 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.004820 1.550221 24.856093 ( 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 -0.000139 3.104501 21.398883 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194720 4.660495 21.448166 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204526 3.107219 24.819950 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003193 6.215543 21.444086 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195076 7.772485 21.449008 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.211933 6.213921 24.804302 ( 0.0000, 0.0000, 0.0000) 69 O 3.151907 6.199095 26.505720 ( 0.0000, 0.0000, 0.0000) 70 O 3.186459 3.137812 26.513400 ( 0.0000, 0.0000, 0.0000) 71 O 3.189271 -0.031060 26.520587 ( 0.0000, 0.0000, 0.0000) 72 O 1.982110 1.548871 24.621181 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010576 7.895943 24.670717 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.011623 4.528737 24.671218 ( 0.0000, 0.0000, 0.0000) 75 H 0.535546 6.212017 26.748934 ( 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 07:46:44 -2.57 +inf -548.066613 3 1 iter: 2 07:47:39 -2.32 -2.53 -557.973774 3 1 iter: 3 07:48:35 -2.59 -1.61 -548.276718 4 1 iter: 4 07:49:31 -3.26 -2.64 -548.132944 4 1 iter: 5 07:50:26 -3.64 -2.70 -548.057854 3 1 iter: 6 07:51:21 -3.88 -3.00 -548.012051 3 1 iter: 7 07:52:17 -4.49 -3.50 -548.013685 2 1 iter: 8 07:53:13 -4.57 -3.50 -548.004525 3 1 iter: 9 07:54:08 -4.58 -3.60 -548.011472 2 1 iter: 10 07:55:03 -4.67 -3.72 -548.006291 3 1 iter: 11 07:55:59 -5.00 -3.96 -548.005096 2 1 iter: 12 07:56:55 -5.50 -3.97 -548.008377 2 1 iter: 13 07:57:50 -5.94 -3.93 -548.006820 2 1 iter: 14 07:58:45 -6.20 -3.96 -548.007104 2 1 iter: 15 07:59:41 -6.48 -4.23 -548.006931 2 1 iter: 16 08:00:36 -6.34 -4.38 -548.006928 2 1 iter: 17 08:01:32 -6.40 -4.41 -548.006128 2 1 iter: 18 08:02:27 -6.95 -4.42 -548.007670 2 1 iter: 19 08:03:23 -7.02 -4.46 -548.006817 2 1 iter: 20 08:04:18 -7.18 -4.60 -548.007074 2 1 iter: 21 08:05:14 -7.23 -4.34 -548.006725 2 1 iter: 22 08:06:09 -7.48 -4.86 -548.006950 2 1 Converged after 22 iterations. Dipole moment: (-64.420918, -42.988696, -0.238162) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.574875 Potential: -610.494021 External: +0.000000 XC: -405.797641 Entropy (-ST): -1.685406 Local: +25.552540 -------------------------- Free energy: -548.849653 Extrapolated: -548.006950 Dipole-layer corrected work functions: 5.687870, 6.410432 eV Fermi level: -6.04915 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.19298 0.53879 0 338 -6.13421 0.46713 0 339 -6.12365 0.45206 0 340 -6.06311 0.35656 1 337 -6.13593 0.46952 1 338 -6.06246 0.35548 1 339 -6.04245 0.32216 1 340 -6.01667 0.27968 No gap Forces in eV/Ang: 0 O 0.00117 0.01713 -0.34957 1 O -0.00017 -0.00653 0.47819 2 O -0.45536 0.00014 -0.65869 3 O 0.45541 0.00015 -0.65824 4 O -0.00062 -0.00448 0.01780 5 O -0.00536 -0.00387 0.16702 6 O -0.04376 -0.00072 -0.03135 7 O 0.04271 -0.00052 -0.03287 8 O 0.00438 -0.01814 0.01640 9 O -0.00331 -0.01341 0.04294 10 O -0.00646 -0.00660 -0.06131 11 O 0.00670 -0.00545 -0.05792 12 O 0.01463 0.01456 0.01054 13 O 0.01796 0.00506 -0.02285 14 O 0.00129 -0.01928 -0.34982 15 O -0.00025 0.00707 0.47683 16 O -0.45578 -0.00001 -0.65712 17 O 0.45582 -0.00002 -0.65767 18 O -0.00094 0.00372 0.02544 19 O -0.00646 -0.00599 0.17312 20 O -0.03874 -0.00158 -0.03041 21 O 0.03846 -0.00234 -0.03314 22 O 0.00930 0.02668 0.00413 23 O 0.00072 0.00617 0.02735 24 O -0.01716 -0.00250 0.00151 25 O 0.02639 -0.00743 -0.00978 26 O 0.02602 0.01151 0.02011 27 O -0.04263 0.01731 -0.00254 28 O -0.00339 0.03109 0.10426 29 O -0.00160 -0.00086 -0.32568 30 O 0.00107 -0.00004 0.48012 31 O -0.45588 -0.00016 -0.65716 32 O 0.45595 -0.00020 -0.65770 33 O -0.00063 -0.00156 -0.01131 34 O -0.00035 -0.00811 0.42841 35 O -0.03884 -0.00045 -0.03056 36 O 0.03822 0.00012 -0.03392 37 O -0.03224 -0.00177 -0.00170 38 O 0.00847 -0.00314 0.00694 39 O -0.01807 0.00354 0.00286 40 O 0.02696 0.00706 -0.00888 41 O 0.05519 -0.01033 0.03877 42 O -0.00898 -0.00582 -0.01877 43 O -0.03265 -0.03951 0.05854 44 O -0.00020 -0.00047 1.41033 45 O -0.00002 0.00107 1.40958 46 O 0.00119 0.00029 1.41043 47 Ru -0.00014 0.00340 1.61830 48 Ru 0.00025 0.00014 -2.37460 49 Ru -0.00153 -0.00275 0.37357 50 Ru 0.00312 0.00153 -0.37019 51 Ru 0.00805 0.00653 0.03079 52 Ru -0.00673 -0.00187 0.00468 53 Ru -0.01237 0.00483 -0.03837 54 Ti 0.01071 0.00473 0.01771 55 Ru -0.00014 -0.00339 1.61811 56 Ru -0.00120 -0.00387 -2.36539 57 Ru -0.00056 -0.00329 0.37555 58 Ru -0.00216 0.07981 -0.29490 59 Ru 0.00854 -0.00780 0.03214 60 Ru 0.00591 -0.02105 -0.01762 61 Ru -0.01197 -0.00928 -0.05743 62 Ru 0.00068 -0.00005 1.60220 63 Ru -0.00116 0.00360 -2.36635 64 Ru -0.00042 -0.00075 0.39824 65 Ru -0.00180 -0.07713 -0.29658 66 Ru -0.00364 -0.00382 0.03068 67 Ru 0.00549 0.01517 -0.02115 68 Ru -0.00221 -0.00479 -0.09407 69 O -0.00614 -0.00186 0.00493 70 O -0.00804 0.01266 0.01560 71 O -0.00008 -0.01523 0.03735 72 O 0.00793 0.00425 -0.01888 73 Ti -0.00504 0.02461 0.01914 74 Ti -0.00062 -0.02240 0.02029 75 H -0.10875 -0.00375 -0.00792 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru 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 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 3.195698 -0.001678 20.173291 ( 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 0.004377 -0.008879 23.372504 ( 0.0000, 0.0000, 0.0000) 9 O 3.203687 0.000760 22.717611 ( 0.0000, 0.0000, 0.0000) 10 O 1.242848 1.552172 21.416795 ( 0.0000, 0.0000, 0.0000) 11 O 5.154407 1.551696 21.416490 ( 0.0000, 0.0000, 0.0000) 12 O 0.006958 -0.015916 25.875959 ( 0.0000, 0.0000, 0.0000) 13 O 4.421505 1.547373 24.616479 ( 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 3.196273 3.107903 20.173405 ( 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 0.003604 3.105288 23.374310 ( 0.0000, 0.0000, 0.0000) 23 O 3.204707 3.104086 22.717414 ( 0.0000, 0.0000, 0.0000) 24 O 1.237466 4.658402 21.412392 ( 0.0000, 0.0000, 0.0000) 25 O 5.154320 4.656414 21.414187 ( 0.0000, 0.0000, 0.0000) 26 O 0.007025 3.114546 25.876394 ( 0.0000, 0.0000, 0.0000) 27 O 4.434625 4.668193 24.603682 ( 0.0000, 0.0000, 0.0000) 28 O 1.992412 4.656747 24.555038 ( 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 3.195972 6.216416 20.178497 ( 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 -0.009105 6.215927 23.372341 ( 0.0000, 0.0000, 0.0000) 38 O 3.204964 6.215923 22.706244 ( 0.0000, 0.0000, 0.0000) 39 O 1.237937 7.771306 21.411538 ( 0.0000, 0.0000, 0.0000) 40 O 5.154409 7.774081 21.413021 ( 0.0000, 0.0000, 0.0000) 41 O 0.066033 6.211440 25.895945 ( 0.0000, 0.0000, 0.0000) 42 O 4.431565 7.758694 24.609232 ( 0.0000, 0.0000, 0.0000) 43 O 1.991857 7.771568 24.569385 ( 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 0.000398 0.000400 21.398701 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199518 1.552263 21.454375 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204456 -0.006035 24.827089 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.005681 1.550270 24.856998 ( 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 0.000044 3.103972 21.399102 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194730 4.660126 21.447919 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205415 3.107168 24.818423 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003377 6.215429 21.443495 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195104 7.772810 21.448720 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.213616 6.213753 24.804002 ( 0.0000, 0.0000, 0.0000) 69 O 3.150764 6.198816 26.506224 ( 0.0000, 0.0000, 0.0000) 70 O 3.185855 3.137671 26.512649 ( 0.0000, 0.0000, 0.0000) 71 O 3.189006 -0.031150 26.520850 ( 0.0000, 0.0000, 0.0000) 72 O 1.982757 1.548650 24.621671 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.012116 7.895612 24.669304 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.013408 4.529026 24.669475 ( 0.0000, 0.0000, 0.0000) 75 H 0.518105 6.211736 26.759087 ( 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 08:08:16 -3.26 +inf -548.066766 3 1 iter: 2 08:09:12 -2.38 -2.53 -558.259530 3 1 iter: 3 08:10:07 -2.61 -1.61 -548.236993 4 1 iter: 4 08:11:03 -3.30 -2.68 -548.088877 4 1 iter: 5 08:11:58 -3.71 -2.83 -548.039248 2 1 iter: 6 08:12:54 -4.02 -3.21 -548.012700 3 1 iter: 7 08:13:50 -4.51 -3.78 -548.009087 2 1 iter: 8 08:14:45 -5.04 -3.90 -548.021063 3 1 iter: 9 08:15:41 -4.99 -3.42 -548.008869 3 1 iter: 10 08:16:36 -5.34 -3.87 -548.013138 2 1 iter: 11 08:17:32 -5.57 -3.64 -548.006500 3 1 iter: 12 08:18:28 -6.03 -4.00 -548.008354 2 1 iter: 13 08:19:23 -6.06 -4.35 -548.007440 2 1 iter: 14 08:20:19 -6.30 -4.28 -548.008064 2 1 iter: 15 08:21:14 -6.70 -4.58 -548.008450 2 1 iter: 16 08:22:09 -6.92 -4.63 -548.008839 2 1 iter: 17 08:23:05 -7.13 -4.42 -548.008175 2 1 iter: 18 08:24:01 -7.39 -4.63 -548.008605 2 1 iter: 19 08:24:56 -7.35 -4.88 -548.008766 2 1 iter: 20 08:25:51 -7.62 -4.70 -548.008504 2 1 Converged after 20 iterations. Dipole moment: (-64.890420, -42.865491, -0.236553) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.329195 Potential: -610.297630 External: +0.000000 XC: -405.754360 Entropy (-ST): -1.685369 Local: +25.556976 -------------------------- Free energy: -548.851189 Extrapolated: -548.008504 Dipole-layer corrected work functions: 5.688106, 6.405789 eV Fermi level: -6.04695 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.19134 0.53937 0 338 -6.13206 0.46720 0 339 -6.12150 0.45213 0 340 -6.06077 0.35634 1 337 -6.13363 0.46939 1 338 -6.06005 0.35514 1 339 -6.04008 0.32189 1 340 -6.01467 0.28000 No gap Forces in eV/Ang: 0 O 0.00104 0.01636 -0.34992 1 O -0.00018 -0.00661 0.47877 2 O -0.45542 0.00013 -0.65895 3 O 0.45549 0.00014 -0.65850 4 O -0.00008 -0.00240 0.00840 5 O -0.00523 -0.00258 0.16638 6 O -0.04394 -0.00074 -0.03090 7 O 0.04287 -0.00048 -0.03279 8 O 0.00399 -0.00118 0.01143 9 O -0.00383 -0.01643 0.03995 10 O -0.01673 -0.00606 -0.04194 11 O 0.01822 -0.00473 -0.04092 12 O 0.01447 0.02155 -0.00109 13 O 0.01894 0.00278 -0.02479 14 O 0.00117 -0.01863 -0.35014 15 O -0.00029 0.00712 0.47728 16 O -0.45594 -0.00014 -0.65730 17 O 0.45600 -0.00013 -0.65790 18 O -0.00064 0.00099 0.01645 19 O -0.00646 -0.00743 0.17275 20 O -0.03893 -0.00187 -0.03065 21 O 0.03868 -0.00239 -0.03360 22 O 0.01109 0.00954 0.00144 23 O -0.00002 0.00787 0.02486 24 O -0.01360 -0.00039 0.00507 25 O 0.02221 -0.00622 -0.00727 26 O 0.02489 0.00195 0.00499 27 O -0.06651 0.01200 -0.00117 28 O 0.03792 0.03681 0.12051 29 O -0.00156 -0.00081 -0.32645 30 O 0.00105 0.00005 0.48009 31 O -0.45604 -0.00003 -0.65733 32 O 0.45613 -0.00008 -0.65790 33 O -0.00020 -0.00195 -0.01122 34 O -0.00086 -0.00848 0.42482 35 O -0.03910 -0.00017 -0.03075 36 O 0.03848 0.00009 -0.03443 37 O -0.02271 -0.00163 -0.01057 38 O 0.00555 -0.00351 0.01052 39 O -0.01500 0.00082 0.00742 40 O 0.02381 0.00557 -0.00547 41 O 0.02981 0.00047 0.11299 42 O -0.03715 -0.00197 -0.01560 43 O 0.00786 -0.04056 0.06049 44 O -0.00022 -0.00031 1.40998 45 O -0.00003 0.00086 1.40925 46 O 0.00127 0.00033 1.40987 47 Ru -0.00017 0.00335 1.61789 48 Ru 0.00030 0.00005 -2.37596 49 Ru -0.00147 -0.00178 0.37533 50 Ru 0.00297 0.00160 -0.36905 51 Ru 0.00439 -0.00282 0.01200 52 Ru -0.00379 -0.00301 -0.01349 53 Ru -0.01691 -0.00208 -0.01311 54 Ti 0.00643 0.00296 0.02553 55 Ru -0.00017 -0.00337 1.61767 56 Ru -0.00124 -0.00359 -2.36604 57 Ru -0.00037 -0.00421 0.37743 58 Ru -0.00203 0.07753 -0.29493 59 Ru 0.00508 -0.00020 0.01076 60 Ru 0.00619 -0.01506 -0.01778 61 Ru -0.01708 -0.00065 -0.02685 62 Ru 0.00066 -0.00001 1.60199 63 Ru -0.00121 0.00341 -2.36702 64 Ru -0.00035 -0.00093 0.39778 65 Ru -0.00168 -0.07479 -0.29672 66 Ru -0.00071 -0.00169 0.03562 67 Ru 0.00527 0.01017 -0.01858 68 Ru -0.03785 -0.00383 -0.05678 69 O -0.01019 -0.00227 -0.04091 70 O -0.00563 0.01532 -0.01382 71 O 0.00154 -0.01866 0.00851 72 O 0.00395 0.00229 -0.02546 73 Ti -0.00614 0.02277 0.04100 74 Ti -0.00251 -0.01742 0.04314 75 H -0.14338 -0.00096 -0.05807 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru RuO O O Ru 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 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 3.195290 -0.001946 20.173254 ( 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 0.005846 -0.009752 23.371806 ( 0.0000, 0.0000, 0.0000) 9 O 3.204868 0.001196 22.717458 ( 0.0000, 0.0000, 0.0000) 10 O 1.244030 1.552048 21.414979 ( 0.0000, 0.0000, 0.0000) 11 O 5.153794 1.551497 21.414585 ( 0.0000, 0.0000, 0.0000) 12 O 0.008984 -0.016739 25.875755 ( 0.0000, 0.0000, 0.0000) 13 O 4.423508 1.546547 24.615370 ( 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 3.196015 3.108136 20.173423 ( 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 0.005246 3.105481 23.373311 ( 0.0000, 0.0000, 0.0000) 23 O 3.206260 3.103258 22.717272 ( 0.0000, 0.0000, 0.0000) 24 O 1.236987 4.658252 21.411832 ( 0.0000, 0.0000, 0.0000) 25 O 5.155011 4.656074 21.414002 ( 0.0000, 0.0000, 0.0000) 26 O 0.009518 3.115326 25.875758 ( 0.0000, 0.0000, 0.0000) 27 O 4.436875 4.668445 24.603050 ( 0.0000, 0.0000, 0.0000) 28 O 1.993523 4.657010 24.550401 ( 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 3.196144 6.216412 20.178417 ( 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 -0.009143 6.215551 23.374180 ( 0.0000, 0.0000, 0.0000) 38 O 3.206925 6.215902 22.704268 ( 0.0000, 0.0000, 0.0000) 39 O 1.237460 7.771259 21.410978 ( 0.0000, 0.0000, 0.0000) 40 O 5.155149 7.774258 21.412742 ( 0.0000, 0.0000, 0.0000) 41 O 0.068636 6.210765 25.895264 ( 0.0000, 0.0000, 0.0000) 42 O 4.434402 7.758372 24.608891 ( 0.0000, 0.0000, 0.0000) 43 O 1.991990 7.770965 24.565563 ( 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 0.000753 0.001012 21.399129 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199638 1.552068 21.454502 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206026 -0.006596 24.826574 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.007463 1.550310 24.857302 ( 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 0.000363 3.103169 21.399458 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194809 4.659565 21.447108 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207246 3.107023 24.815550 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003561 6.215244 21.443032 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195215 7.773384 21.447936 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.216645 6.213445 24.803150 ( 0.0000, 0.0000, 0.0000) 69 O 3.148989 6.197861 26.506112 ( 0.0000, 0.0000, 0.0000) 70 O 3.184817 3.137151 26.510582 ( 0.0000, 0.0000, 0.0000) 71 O 3.188668 -0.031077 26.521002 ( 0.0000, 0.0000, 0.0000) 72 O 1.984229 1.548223 24.622666 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.015028 7.895119 24.668030 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.016864 4.529696 24.667270 ( 0.0000, 0.0000, 0.0000) 75 H 0.483210 6.211168 26.778631 ( 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 08:27:59 -2.83 +inf -548.004471 3 1 iter: 2 08:28:54 -2.92 -2.86 -550.286765 3 1 iter: 3 08:29:50 -3.19 -1.95 -548.099000 3 1 iter: 4 08:30:45 -3.83 -2.94 -548.041965 3 1 iter: 5 08:31:41 -4.31 -3.15 -548.025055 3 1 iter: 6 08:32:36 -4.54 -3.37 -548.008742 3 1 iter: 7 08:33:32 -5.20 -3.69 -548.030086 3 1 iter: 8 08:34:27 -4.59 -3.31 -548.011150 3 1 iter: 9 08:35:22 -5.13 -3.94 -548.015523 2 1 iter: 10 08:36:18 -5.34 -3.46 -548.009369 2 1 iter: 11 08:37:13 -5.82 -3.85 -548.009632 2 1 iter: 12 08:38:09 -5.89 -4.12 -548.010958 2 1 iter: 13 08:39:04 -5.91 -4.25 -548.009671 2 1 iter: 14 08:40:00 -6.56 -4.39 -548.010476 2 1 iter: 15 08:40:55 -6.60 -4.50 -548.011556 2 1 iter: 16 08:41:50 -6.51 -4.06 -548.008943 2 1 iter: 17 08:42:45 -6.56 -3.90 -548.010433 2 1 iter: 18 08:43:41 -6.96 -4.76 -548.010457 2 1 iter: 19 08:44:36 -7.28 -4.71 -548.009879 2 1 iter: 20 08:45:32 -7.86 -4.74 -548.010265 2 1 Converged after 20 iterations. Dipole moment: (-65.756856, -42.740714, -0.232574) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.038992 Potential: -610.069850 External: +0.000000 XC: -405.700587 Entropy (-ST): -1.684859 Local: +25.563610 -------------------------- Free energy: -548.852694 Extrapolated: -548.010265 Dipole-layer corrected work functions: 5.688274, 6.393885 eV Fermi level: -6.04108 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.18634 0.54027 0 338 -6.12645 0.46757 0 339 -6.11562 0.45212 0 340 -6.05459 0.35582 1 337 -6.12758 0.46913 1 338 -6.05392 0.35470 1 339 -6.03398 0.32150 1 340 -6.00913 0.28053 No gap Forces in eV/Ang: 0 O 0.00086 0.01523 -0.35029 1 O -0.00015 -0.00687 0.47861 2 O -0.45542 0.00014 -0.65886 3 O 0.45552 0.00017 -0.65846 4 O 0.00172 0.00126 -0.00018 5 O -0.00459 -0.00197 0.16613 6 O -0.04371 -0.00070 -0.03065 7 O 0.04239 -0.00036 -0.03302 8 O -0.00086 0.01759 0.01220 9 O -0.00875 -0.02125 0.04123 10 O -0.03307 -0.00586 -0.01226 11 O 0.03738 -0.00401 -0.01272 12 O 0.00939 0.02918 -0.01064 13 O 0.01834 0.00302 -0.02328 14 O 0.00100 -0.01776 -0.35052 15 O -0.00032 0.00743 0.47680 16 O -0.45596 -0.00021 -0.65724 17 O 0.45606 -0.00017 -0.65787 18 O 0.00022 -0.00374 0.00862 19 O -0.00612 -0.00838 0.17176 20 O -0.03903 -0.00196 -0.03082 21 O 0.03876 -0.00232 -0.03390 22 O 0.01030 -0.00477 0.00524 23 O -0.00496 0.01062 0.02328 24 O -0.00561 0.00214 0.01067 25 O 0.01455 -0.00479 -0.00627 26 O 0.01662 -0.00653 -0.00870 27 O -0.08764 0.00857 0.00647 28 O 0.08386 0.02949 0.14537 29 O -0.00150 -0.00071 -0.32721 30 O 0.00098 0.00010 0.47899 31 O -0.45606 0.00002 -0.65726 32 O 0.45620 -0.00008 -0.65785 33 O -0.00021 -0.00211 -0.00768 34 O -0.00193 -0.00911 0.42311 35 O -0.03922 -0.00016 -0.03080 36 O 0.03849 -0.00013 -0.03477 37 O -0.01282 -0.00039 -0.03461 38 O -0.00207 -0.00458 0.01411 39 O -0.00700 -0.00301 0.01328 40 O 0.01660 0.00354 -0.00421 41 O 0.06380 0.00682 0.18019 42 O -0.07526 -0.00020 -0.00337 43 O 0.07524 -0.03420 0.06920 44 O -0.00029 -0.00036 1.40946 45 O -0.00007 0.00092 1.40869 46 O 0.00139 0.00032 1.40899 47 Ru -0.00020 0.00319 1.61762 48 Ru 0.00039 -0.00007 -2.37804 49 Ru -0.00182 -0.00096 0.37307 50 Ru 0.00324 0.00175 -0.36826 51 Ru 0.00032 -0.01417 -0.01204 52 Ru -0.00077 -0.00499 -0.03312 53 Ru -0.02190 -0.01290 0.00880 54 Ti -0.00208 0.00144 0.03715 55 Ru -0.00021 -0.00321 1.61735 56 Ru -0.00130 -0.00317 -2.36713 57 Ru -0.00048 -0.00519 0.37590 58 Ru -0.00145 0.07512 -0.29306 59 Ru 0.00129 0.00935 -0.01656 60 Ru 0.00657 -0.00737 -0.01567 61 Ru -0.02141 0.00996 0.00241 62 Ru 0.00058 0.00000 1.60204 63 Ru -0.00128 0.00308 -2.36829 64 Ru 0.00003 -0.00110 0.39525 65 Ru -0.00113 -0.07220 -0.29493 66 Ru 0.00294 0.00047 0.04389 67 Ru 0.00491 0.00296 -0.01282 68 Ru -0.07719 0.00013 -0.01073 69 O 0.00186 0.00388 -0.09457 70 O 0.00220 0.01636 -0.04190 71 O 0.00545 -0.02342 -0.02223 72 O -0.00674 0.00029 -0.03992 73 Ti -0.01568 0.02362 0.06555 74 Ti -0.01612 -0.01731 0.07256 75 H -0.14364 -0.00038 -0.14208 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru RuO O O Ru 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 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 3.195211 -0.002107 20.173939 ( 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 0.006189 -0.010421 23.372243 ( 0.0000, 0.0000, 0.0000) 9 O 3.204883 0.000766 22.718926 ( 0.0000, 0.0000, 0.0000) 10 O 1.243967 1.551817 21.412800 ( 0.0000, 0.0000, 0.0000) 11 O 5.154059 1.551296 21.412483 ( 0.0000, 0.0000, 0.0000) 12 O 0.009797 -0.016386 25.876126 ( 0.0000, 0.0000, 0.0000) 13 O 4.424568 1.546547 24.614384 ( 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 3.195942 3.108219 20.174341 ( 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 0.005885 3.106457 23.373405 ( 0.0000, 0.0000, 0.0000) 23 O 3.206470 3.103373 22.718272 ( 0.0000, 0.0000, 0.0000) 24 O 1.236543 4.658164 21.411781 ( 0.0000, 0.0000, 0.0000) 25 O 5.155813 4.655731 21.413538 ( 0.0000, 0.0000, 0.0000) 26 O 0.010739 3.115844 25.876261 ( 0.0000, 0.0000, 0.0000) 27 O 4.435964 4.669046 24.602888 ( 0.0000, 0.0000, 0.0000) 28 O 1.993458 4.657711 24.553744 ( 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 3.196136 6.216340 20.178166 ( 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 -0.010114 6.215429 23.374395 ( 0.0000, 0.0000, 0.0000) 38 O 3.207376 6.215763 22.703955 ( 0.0000, 0.0000, 0.0000) 39 O 1.236970 7.771315 21.410958 ( 0.0000, 0.0000, 0.0000) 40 O 5.156005 7.774544 21.412289 ( 0.0000, 0.0000, 0.0000) 41 O 0.070824 6.210370 25.895993 ( 0.0000, 0.0000, 0.0000) 42 O 4.434326 7.758137 24.608367 ( 0.0000, 0.0000, 0.0000) 43 O 1.991226 7.769723 24.567063 ( 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 0.001002 0.001175 21.399709 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199511 1.551859 21.454489 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205919 -0.006760 24.826253 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.007984 1.550481 24.858339 ( 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 0.000626 3.102865 21.399960 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195033 4.659035 21.446449 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207212 3.106868 24.814242 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003649 6.215125 21.443702 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195414 7.773785 21.447248 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.216645 6.213347 24.801560 ( 0.0000, 0.0000, 0.0000) 69 O 3.148634 6.197826 26.504716 ( 0.0000, 0.0000, 0.0000) 70 O 3.184466 3.137484 26.509629 ( 0.0000, 0.0000, 0.0000) 71 O 3.188649 -0.031676 26.521113 ( 0.0000, 0.0000, 0.0000) 72 O 1.984395 1.548217 24.621909 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.015302 7.895505 24.668599 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.017316 4.529399 24.667868 ( 0.0000, 0.0000, 0.0000) 75 H 0.473037 6.211040 26.781600 ( 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 08:47:39 -3.57 +inf -548.089871 3 1 iter: 2 08:48:35 -2.86 -2.77 -553.072178 3 1 iter: 3 08:49:30 -3.02 -1.71 -548.065069 3 1 iter: 4 08:50:26 -3.62 -2.94 -548.053220 3 1 iter: 5 08:51:21 -4.48 -3.04 -548.028593 2 1 iter: 6 08:52:17 -4.98 -3.51 -548.011483 3 1 iter: 7 08:53:13 -5.56 -3.43 -548.011315 2 1 iter: 8 08:54:08 -5.46 -3.48 -548.013109 2 1 iter: 9 08:55:03 -5.58 -4.00 -548.014569 2 1 iter: 10 08:55:59 -5.97 -3.82 -548.010794 2 1 iter: 11 08:56:55 -5.64 -3.58 -548.014364 2 1 iter: 12 08:57:50 -5.74 -3.94 -548.011641 3 1 iter: 13 08:58:45 -6.14 -4.34 -548.013544 2 1 iter: 14 08:59:41 -6.47 -4.30 -548.012301 2 1 iter: 15 09:00:36 -6.56 -4.56 -548.013740 2 1 iter: 16 09:01:32 -6.61 -4.13 -548.012716 2 1 iter: 17 09:02:27 -6.99 -4.50 -548.012849 2 1 iter: 18 09:03:23 -7.22 -4.70 -548.012720 2 1 iter: 19 09:04:19 -7.51 -4.70 -548.012762 2 1 Converged after 19 iterations. Dipole moment: (-66.016705, -42.609759, -0.232192) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.188026 Potential: -610.176451 External: +0.000000 XC: -405.746632 Entropy (-ST): -1.683722 Local: +25.564155 -------------------------- Free energy: -548.854623 Extrapolated: -548.012762 Dipole-layer corrected work functions: 5.688150, 6.392601 eV Fermi level: -6.04038 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.18644 0.54109 0 338 -6.12526 0.46689 0 339 -6.11526 0.45262 0 340 -6.05440 0.35667 1 337 -6.12717 0.46954 1 338 -6.05317 0.35462 1 339 -6.03296 0.32098 1 340 -6.00864 0.28088 No gap Forces in eV/Ang: 0 O 0.00084 0.01506 -0.35051 1 O -0.00013 -0.00713 0.47866 2 O -0.45567 0.00023 -0.65900 3 O 0.45577 0.00025 -0.65856 4 O 0.00161 0.00284 -0.01367 5 O -0.00362 -0.00409 0.16541 6 O -0.04440 -0.00051 -0.02960 7 O 0.04301 -0.00016 -0.03216 8 O -0.00097 0.02839 0.00699 9 O -0.01023 -0.01821 0.01900 10 O -0.02978 -0.00404 0.02211 11 O 0.03803 -0.00202 0.01856 12 O 0.00496 0.02981 -0.00483 13 O 0.01022 -0.00012 -0.01831 14 O 0.00098 -0.01783 -0.35082 15 O -0.00032 0.00796 0.47663 16 O -0.45618 -0.00024 -0.65729 17 O 0.45627 -0.00020 -0.65790 18 O -0.00022 -0.00763 -0.00446 19 O -0.00525 -0.00712 0.17082 20 O -0.03915 -0.00267 -0.03068 21 O 0.03880 -0.00293 -0.03382 22 O 0.01059 -0.01599 0.00672 23 O -0.00845 0.01092 0.00884 24 O 0.01068 0.00381 0.01294 25 O -0.00201 -0.00198 -0.00356 26 O 0.00491 -0.01582 -0.00912 27 O -0.05539 -0.00580 -0.00002 28 O 0.06319 0.02112 0.10404 29 O -0.00147 -0.00068 -0.32759 30 O 0.00102 -0.00009 0.47814 31 O -0.45628 -0.00006 -0.65735 32 O 0.45642 -0.00014 -0.65793 33 O 0.00035 -0.00176 -0.00189 34 O -0.00152 -0.00940 0.42611 35 O -0.03924 0.00026 -0.03072 36 O 0.03844 0.00019 -0.03476 37 O 0.00065 -0.00021 -0.02633 38 O -0.00694 -0.00503 0.00225 39 O 0.00934 -0.00640 0.01521 40 O -0.00104 -0.00022 -0.00158 41 O -0.05991 0.01154 0.03765 42 O -0.07108 0.00753 -0.00074 43 O 0.07972 -0.01309 0.05778 44 O -0.00028 -0.00002 1.41014 45 O -0.00008 0.00082 1.40923 46 O 0.00137 0.00012 1.40926 47 Ru -0.00018 0.00310 1.61802 48 Ru 0.00039 0.00012 -2.37659 49 Ru -0.00187 -0.00005 0.37525 50 Ru 0.00305 0.00206 -0.36596 51 Ru -0.00341 -0.01841 -0.03001 52 Ru 0.00432 -0.00748 -0.02491 53 Ru -0.01363 -0.01280 0.02728 54 Ti -0.01148 0.00189 0.02597 55 Ru -0.00019 -0.00298 1.61771 56 Ru -0.00127 -0.00272 -2.36528 57 Ru -0.00055 -0.00644 0.37971 58 Ru -0.00150 0.07514 -0.29035 59 Ru -0.00223 0.01278 -0.03636 60 Ru 0.00556 0.00751 -0.00241 61 Ru -0.01071 0.00984 0.02676 62 Ru 0.00060 -0.00015 1.60247 63 Ru -0.00127 0.00243 -2.36650 64 Ru -0.00023 -0.00113 0.39121 65 Ru -0.00129 -0.07228 -0.29206 66 Ru 0.00797 0.00233 0.03218 67 Ru 0.00386 -0.00845 0.00445 68 Ru -0.08508 0.00694 0.02791 69 O 0.00816 0.00791 -0.10376 70 O 0.00917 0.00734 -0.05228 71 O 0.00812 -0.01821 -0.04162 72 O -0.00813 -0.00301 -0.04013 73 Ti -0.02024 0.00817 0.06412 74 Ti -0.02399 0.00141 0.06754 75 H -0.08472 -0.00482 -0.01054 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru RuO O O Ru 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 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 3.194868 -0.002357 20.173820 ( 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 0.007611 -0.010870 23.372713 ( 0.0000, 0.0000, 0.0000) 9 O 3.205507 0.000309 22.720461 ( 0.0000, 0.0000, 0.0000) 10 O 1.243982 1.551409 21.410574 ( 0.0000, 0.0000, 0.0000) 11 O 5.154846 1.550911 21.410154 ( 0.0000, 0.0000, 0.0000) 12 O 0.012133 -0.016023 25.876006 ( 0.0000, 0.0000, 0.0000) 13 O 4.427182 1.545969 24.612360 ( 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 3.195668 3.108274 20.174702 ( 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 0.008006 3.107053 23.373252 ( 0.0000, 0.0000, 0.0000) 23 O 3.207613 3.103049 22.718981 ( 0.0000, 0.0000, 0.0000) 24 O 1.236146 4.658125 21.411815 ( 0.0000, 0.0000, 0.0000) 25 O 5.156951 4.655246 21.413082 ( 0.0000, 0.0000, 0.0000) 26 O 0.013770 3.116633 25.875726 ( 0.0000, 0.0000, 0.0000) 27 O 4.435474 4.669500 24.602462 ( 0.0000, 0.0000, 0.0000) 28 O 1.995872 4.658993 24.556013 ( 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 3.196294 6.216252 20.177745 ( 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 -0.010612 6.215038 23.375513 ( 0.0000, 0.0000, 0.0000) 38 O 3.209071 6.215484 22.702409 ( 0.0000, 0.0000, 0.0000) 39 O 1.236528 7.771123 21.411083 ( 0.0000, 0.0000, 0.0000) 40 O 5.157213 7.774796 21.411827 ( 0.0000, 0.0000, 0.0000) 41 O 0.072702 6.209769 25.897632 ( 0.0000, 0.0000, 0.0000) 42 O 4.434623 7.757891 24.607906 ( 0.0000, 0.0000, 0.0000) 43 O 1.992698 7.767947 24.567082 ( 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 0.001446 0.001248 21.400319 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199574 1.551320 21.453778 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206816 -0.007234 24.825795 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.009563 1.550709 24.858932 ( 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 0.001085 3.102409 21.400305 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195452 4.658375 21.445026 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208479 3.106444 24.810964 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003617 6.214918 21.444848 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195796 7.774355 21.446010 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.217494 6.213265 24.799051 ( 0.0000, 0.0000, 0.0000) 69 O 3.147921 6.197132 26.501277 ( 0.0000, 0.0000, 0.0000) 70 O 3.183744 3.137347 26.506297 ( 0.0000, 0.0000, 0.0000) 71 O 3.188700 -0.032389 26.520646 ( 0.0000, 0.0000, 0.0000) 72 O 1.985435 1.547872 24.621092 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.016830 7.895917 24.670286 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.019301 4.529493 24.668791 ( 0.0000, 0.0000, 0.0000) 75 H 0.436769 6.210293 26.798456 ( 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 09:06:26 -2.87 +inf -548.085715 3 1 iter: 2 09:07:21 -2.90 -2.84 -551.446558 3 1 iter: 3 09:08:17 -3.05 -1.78 -548.070082 3 1 iter: 4 09:09:13 -3.76 -3.05 -548.078207 3 1 iter: 5 09:10:08 -4.54 -2.84 -548.036873 3 1 iter: 6 09:11:04 -4.92 -3.38 -548.015828 3 1 iter: 7 09:11:59 -5.39 -3.46 -548.015029 2 1 iter: 8 09:12:55 -5.33 -3.44 -548.023902 3 1 iter: 9 09:13:50 -5.14 -3.46 -548.026376 2 1 iter: 10 09:14:45 -4.87 -3.31 -548.014566 3 1 iter: 11 09:15:41 -4.90 -3.49 -548.017243 2 1 iter: 12 09:16:36 -5.57 -4.06 -548.015246 2 1 iter: 13 09:17:32 -6.12 -4.23 -548.017809 2 1 iter: 14 09:18:27 -6.16 -4.18 -548.016393 2 1 iter: 15 09:19:23 -6.52 -4.44 -548.016442 2 1 iter: 16 09:20:18 -6.87 -4.51 -548.015491 2 1 iter: 17 09:21:14 -6.96 -4.26 -548.016929 2 1 iter: 18 09:22:09 -6.75 -4.14 -548.015190 2 1 iter: 19 09:23:05 -7.36 -4.36 -548.016042 2 1 iter: 20 09:24:00 -7.29 -4.64 -548.015527 2 1 iter: 21 09:24:56 -7.64 -4.70 -548.015739 2 1 Converged after 21 iterations. Dipole moment: (-66.814326, -42.451816, -0.226224) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.541749 Potential: -610.456907 External: +0.000000 XC: -405.818073 Entropy (-ST): -1.682957 Local: +25.558971 -------------------------- Free energy: -548.857218 Extrapolated: -548.015739 Dipole-layer corrected work functions: 5.688596, 6.374940 eV Fermi level: -6.03177 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.17888 0.54215 0 338 -6.11633 0.46644 0 339 -6.10661 0.45256 0 340 -6.04695 0.35859 1 337 -6.11843 0.46937 1 338 -6.04423 0.35408 1 339 -6.02389 0.32022 1 340 -6.00045 0.28156 No gap Forces in eV/Ang: 0 O 0.00070 0.01450 -0.35085 1 O 0.00000 -0.00718 0.47889 2 O -0.45556 -0.00011 -0.65919 3 O 0.45570 -0.00007 -0.65874 4 O 0.00346 0.00571 -0.02329 5 O -0.00232 -0.00554 0.16550 6 O -0.04386 -0.00048 -0.02870 7 O 0.04225 -0.00013 -0.03181 8 O -0.00611 0.02761 0.00928 9 O -0.01326 -0.01594 -0.00398 10 O -0.02372 -0.00387 0.04390 11 O 0.03436 -0.00100 0.03873 12 O -0.00447 0.02228 0.01502 13 O -0.00060 0.00026 -0.01107 14 O 0.00084 -0.01799 -0.35074 15 O -0.00024 0.00779 0.47658 16 O -0.45612 -0.00048 -0.65750 17 O 0.45623 -0.00045 -0.65807 18 O 0.00082 -0.01338 -0.01332 19 O -0.00440 -0.00711 0.16911 20 O -0.03915 -0.00332 -0.03009 21 O 0.03875 -0.00324 -0.03341 22 O 0.00411 -0.01675 0.01219 23 O -0.01459 0.01176 -0.00645 24 O 0.02572 0.00341 0.01338 25 O -0.01715 -0.00005 -0.00229 26 O -0.01235 -0.01956 0.00834 27 O -0.00825 -0.02055 -0.00450 28 O 0.00345 -0.00183 0.05545 29 O -0.00142 -0.00035 -0.32741 30 O 0.00096 0.00031 0.47693 31 O -0.45615 0.00052 -0.65753 32 O 0.45632 0.00042 -0.65806 33 O 0.00124 -0.00129 0.00196 34 O -0.00143 -0.00999 0.43024 35 O -0.03886 0.00062 -0.03052 36 O 0.03798 0.00020 -0.03473 37 O 0.01789 0.00395 -0.01850 38 O -0.01388 -0.00605 -0.00474 39 O 0.02473 -0.00780 0.01607 40 O -0.01817 -0.00254 0.00011 41 O -0.09823 0.01625 0.00439 42 O -0.04628 0.02087 0.00081 43 O 0.05458 0.01140 0.04456 44 O -0.00032 0.00053 1.40824 45 O -0.00012 -0.00023 1.40729 46 O 0.00134 0.00067 1.40720 47 Ru -0.00018 0.00332 1.61737 48 Ru 0.00036 -0.00050 -2.37932 49 Ru -0.00237 0.00090 0.36800 50 Ru 0.00328 0.00166 -0.36226 51 Ru -0.00596 -0.02584 -0.05111 52 Ru 0.00792 -0.01069 -0.02302 53 Ru -0.00225 -0.01364 0.00766 54 Ti -0.01988 0.00123 0.00199 55 Ru -0.00020 -0.00379 1.61688 56 Ru -0.00125 -0.00244 -2.36568 57 Ru -0.00098 -0.00846 0.37518 58 Ru -0.00115 0.07603 -0.28651 59 Ru -0.00438 0.02043 -0.05702 60 Ru 0.00614 0.01632 0.00767 61 Ru -0.00607 0.02197 0.02286 62 Ru 0.00056 0.00044 1.60179 63 Ru -0.00128 0.00271 -2.36843 64 Ru -0.00010 -0.00078 0.38597 65 Ru -0.00110 -0.07221 -0.28828 66 Ru 0.01144 0.00376 0.01850 67 Ru 0.00375 -0.01415 0.01905 68 Ru -0.08255 0.00308 0.04167 69 O 0.02397 0.01051 -0.08145 70 O 0.01616 0.00548 -0.02940 71 O 0.00902 -0.01472 -0.03214 72 O -0.01639 -0.00505 -0.04326 73 Ti -0.02472 0.00272 0.03993 74 Ti -0.02844 0.00974 0.05342 75 H -0.04134 -0.00246 0.02593 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru 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 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 3.194635 -0.002494 20.172941 ( 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 0.008689 -0.010574 23.373469 ( 0.0000, 0.0000, 0.0000) 9 O 3.205736 -0.000342 22.721439 ( 0.0000, 0.0000, 0.0000) 10 O 1.243652 1.550955 21.410041 ( 0.0000, 0.0000, 0.0000) 11 O 5.156018 1.550540 21.409392 ( 0.0000, 0.0000, 0.0000) 12 O 0.013973 -0.014518 25.876347 ( 0.0000, 0.0000, 0.0000) 13 O 4.429017 1.545593 24.610402 ( 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 3.195431 3.108085 20.174533 ( 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 0.009890 3.107227 23.373349 ( 0.0000, 0.0000, 0.0000) 23 O 3.208268 3.102966 22.719027 ( 0.0000, 0.0000, 0.0000) 24 O 1.236434 4.658120 21.412393 ( 0.0000, 0.0000, 0.0000) 25 O 5.157570 4.654941 21.413011 ( 0.0000, 0.0000, 0.0000) 26 O 0.016067 3.116262 25.875388 ( 0.0000, 0.0000, 0.0000) 27 O 4.435044 4.669209 24.601842 ( 0.0000, 0.0000, 0.0000) 28 O 1.997203 4.660071 24.559121 ( 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 3.196493 6.216197 20.177149 ( 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 -0.010388 6.214825 23.376773 ( 0.0000, 0.0000, 0.0000) 38 O 3.210254 6.215106 22.701098 ( 0.0000, 0.0000, 0.0000) 39 O 1.236791 7.770876 21.411836 ( 0.0000, 0.0000, 0.0000) 40 O 5.157815 7.774857 21.411837 ( 0.0000, 0.0000, 0.0000) 41 O 0.069564 6.209660 25.902224 ( 0.0000, 0.0000, 0.0000) 42 O 4.434152 7.758248 24.607438 ( 0.0000, 0.0000, 0.0000) 43 O 1.994189 7.766649 24.568349 ( 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 0.001737 0.000768 21.400036 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199730 1.550627 21.452722 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207513 -0.007549 24.825081 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.010505 1.550922 24.857945 ( 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 0.001426 3.102475 21.399704 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196000 4.658169 21.443732 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209401 3.106316 24.808139 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.003246 6.214810 21.446961 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196268 7.774605 21.445125 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.216969 6.213236 24.796392 ( 0.0000, 0.0000, 0.0000) 69 O 3.148489 6.196479 26.496991 ( 0.0000, 0.0000, 0.0000) 70 O 3.183630 3.137135 26.503475 ( 0.0000, 0.0000, 0.0000) 71 O 3.189083 -0.032977 26.520168 ( 0.0000, 0.0000, 0.0000) 72 O 1.986172 1.547601 24.619540 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.017285 7.896994 24.673284 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.020142 4.529273 24.671292 ( 0.0000, 0.0000, 0.0000) 75 H 0.409275 6.209636 26.811006 ( 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 09:27:02 -2.92 +inf -548.437145 4 1 iter: 2 09:27:58 -2.06 -2.35 -575.853732 3 1 iter: 3 09:28:54 -2.23 -1.45 -548.146440 3 1 iter: 4 09:29:50 -3.07 -2.81 -548.107815 3 1 iter: 5 09:30:45 -3.88 -2.73 -548.038868 3 1 iter: 6 09:31:41 -4.42 -3.11 -548.023649 3 1 iter: 7 09:32:36 -4.88 -3.04 -548.023959 2 1 iter: 8 09:33:32 -4.75 -3.03 -548.035510 3 1 iter: 9 09:34:27 -4.89 -3.36 -548.015561 3 1 iter: 10 09:35:22 -5.23 -3.42 -548.017030 2 1 iter: 11 09:36:18 -4.95 -3.37 -548.032232 2 1 iter: 12 09:37:13 -5.23 -3.27 -548.021435 3 1 iter: 13 09:38:09 -5.22 -3.86 -548.024442 2 1 iter: 14 09:39:04 -5.35 -3.60 -548.015365 3 1 iter: 15 09:40:00 -5.88 -3.76 -548.018839 2 1 iter: 16 09:40:55 -6.06 -4.11 -548.020358 2 1 iter: 17 09:41:50 -6.38 -4.13 -548.019209 2 1 iter: 18 09:42:46 -6.60 -4.39 -548.018950 2 1 iter: 19 09:43:41 -7.10 -4.47 -548.019252 2 1 iter: 20 09:44:37 -7.03 -4.48 -548.018148 2 1 iter: 21 09:45:32 -6.90 -4.19 -548.018510 2 1 iter: 22 09:46:27 -7.41 -4.52 -548.018659 2 1 Converged after 22 iterations. Dipole moment: (-67.277082, -42.434137, -0.222064) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.862597 Potential: -610.704997 External: +0.000000 XC: -405.889147 Entropy (-ST): -1.681312 Local: +25.553545 -------------------------- Free energy: -548.859314 Extrapolated: -548.018659 Dipole-layer corrected work functions: 5.688780, 6.362503 eV Fermi level: -6.02564 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.17303 0.54243 0 338 -6.11002 0.46617 0 339 -6.10054 0.45264 0 340 -6.04163 0.35993 1 337 -6.11241 0.46950 1 338 -6.03807 0.35402 1 339 -6.01762 0.31997 1 340 -5.99441 0.28170 No gap Forces in eV/Ang: 0 O 0.00060 0.01417 -0.35012 1 O 0.00020 -0.00743 0.47965 2 O -0.45524 0.00020 -0.66059 3 O 0.45542 0.00026 -0.66013 4 O 0.00623 0.00627 -0.02494 5 O -0.00109 -0.00897 0.16320 6 O -0.04368 0.00001 -0.03035 7 O 0.04182 0.00035 -0.03428 8 O -0.01047 0.01576 0.01026 9 O -0.01291 -0.01240 -0.02024 10 O -0.01443 -0.00303 0.04294 11 O 0.02044 0.00047 0.03711 12 O -0.01439 0.00819 0.02806 13 O -0.01239 0.00552 -0.00194 14 O 0.00076 -0.01814 -0.35023 15 O -0.00005 0.00889 0.47654 16 O -0.45585 -0.00049 -0.65878 17 O 0.45598 -0.00048 -0.65929 18 O 0.00238 -0.01588 -0.01609 19 O -0.00347 -0.00571 0.16467 20 O -0.03905 -0.00400 -0.03206 21 O 0.03859 -0.00345 -0.03540 22 O -0.00741 -0.00686 0.01365 23 O -0.01824 0.01064 -0.01738 24 O 0.03388 0.00364 0.00770 25 O -0.02519 0.00179 -0.00557 26 O -0.02756 -0.01358 0.02428 27 O 0.02329 -0.02615 -0.01364 28 O -0.04715 -0.01796 0.00465 29 O -0.00136 -0.00033 -0.32676 30 O 0.00085 -0.00039 0.47698 31 O -0.45586 0.00019 -0.65890 32 O 0.45605 0.00012 -0.65937 33 O 0.00228 -0.00117 0.00438 34 O -0.00043 -0.01031 0.44037 35 O -0.03820 0.00053 -0.03306 36 O 0.03725 -0.00033 -0.03722 37 O 0.02824 0.00761 -0.00413 38 O -0.01969 -0.00589 -0.00750 39 O 0.03283 -0.00906 0.01034 40 O -0.02811 -0.00441 -0.00238 41 O -0.12404 0.01160 -0.10587 42 O -0.01590 0.02372 -0.00646 43 O 0.00969 0.02165 0.03092 44 O -0.00030 0.00055 1.40689 45 O -0.00012 0.00057 1.40542 46 O 0.00129 -0.00003 1.40532 47 Ru -0.00016 0.00315 1.61709 48 Ru 0.00021 0.00009 -2.37937 49 Ru -0.00297 0.00141 0.35894 50 Ru 0.00356 0.00202 -0.36302 51 Ru -0.00363 -0.02043 -0.03525 52 Ru 0.00757 -0.00844 -0.00492 53 Ru 0.00408 -0.00081 0.01357 54 Ti -0.02340 0.00467 -0.01741 55 Ru -0.00019 -0.00316 1.61658 56 Ru -0.00120 -0.00207 -2.36578 57 Ru -0.00172 -0.01016 0.37009 58 Ru -0.00096 0.08086 -0.28478 59 Ru -0.00163 0.01722 -0.03609 60 Ru 0.00492 0.01629 0.01597 61 Ru -0.00278 0.01299 0.03051 62 Ru 0.00051 -0.00005 1.60165 63 Ru -0.00126 0.00172 -2.36891 64 Ru 0.00005 -0.00055 0.37877 65 Ru -0.00111 -0.07689 -0.28600 66 Ru 0.01303 0.00255 0.00025 67 Ru 0.00276 -0.01623 0.02618 68 Ru -0.05842 0.00511 0.03200 69 O 0.03112 0.01059 -0.03645 70 O 0.02466 0.00185 -0.01083 71 O 0.01006 -0.00805 -0.03838 72 O -0.01570 -0.00446 -0.04640 73 Ti -0.02581 -0.00534 0.00803 74 Ti -0.03312 0.01570 0.02197 75 H -0.04022 -0.00584 0.07891 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194348 -0.002631 20.171890 ( 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 0.010031 -0.010450 23.374136 ( 0.0000, 0.0000, 0.0000) 9 O 3.206240 -0.000855 22.722118 ( 0.0000, 0.0000, 0.0000) 10 O 1.243523 1.550504 21.409436 ( 0.0000, 0.0000, 0.0000) 11 O 5.157098 1.550160 21.408517 ( 0.0000, 0.0000, 0.0000) 12 O 0.016120 -0.013596 25.876547 ( 0.0000, 0.0000, 0.0000) 13 O 4.431245 1.545039 24.608381 ( 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 3.195163 3.107879 20.174153 ( 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 0.012010 3.107345 23.373367 ( 0.0000, 0.0000, 0.0000) 23 O 3.209237 3.102673 22.718863 ( 0.0000, 0.0000, 0.0000) 24 O 1.236734 4.658136 21.412787 ( 0.0000, 0.0000, 0.0000) 25 O 5.158178 4.654625 21.412875 ( 0.0000, 0.0000, 0.0000) 26 O 0.018670 3.116275 25.874828 ( 0.0000, 0.0000, 0.0000) 27 O 4.435332 4.668856 24.601143 ( 0.0000, 0.0000, 0.0000) 28 O 1.998891 4.660948 24.560456 ( 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 3.196742 6.216140 20.176641 ( 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 -0.009883 6.214573 23.378293 ( 0.0000, 0.0000, 0.0000) 38 O 3.211786 6.214736 22.699378 ( 0.0000, 0.0000, 0.0000) 39 O 1.237066 7.770540 21.412402 ( 0.0000, 0.0000, 0.0000) 40 O 5.158404 7.774892 21.411762 ( 0.0000, 0.0000, 0.0000) 41 O 0.067410 6.209411 25.905824 ( 0.0000, 0.0000, 0.0000) 42 O 4.434369 7.758608 24.607027 ( 0.0000, 0.0000, 0.0000) 43 O 1.996046 7.765476 24.568423 ( 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 0.002083 0.000352 21.399914 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199954 1.549917 21.451572 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208657 -0.007990 24.824345 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.011775 1.551138 24.856832 ( 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 0.001815 3.102453 21.399277 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196529 4.657898 21.442391 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210781 3.106210 24.804887 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002899 6.214674 21.448606 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196727 7.774907 21.444219 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.217108 6.213153 24.793902 ( 0.0000, 0.0000, 0.0000) 69 O 3.148759 6.195641 26.492969 ( 0.0000, 0.0000, 0.0000) 70 O 3.183388 3.136781 26.500249 ( 0.0000, 0.0000, 0.0000) 71 O 3.189393 -0.033512 26.519526 ( 0.0000, 0.0000, 0.0000) 72 O 1.987135 1.547198 24.618224 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.018381 7.897652 24.675775 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.021677 4.529474 24.673110 ( 0.0000, 0.0000, 0.0000) 75 H 0.373195 6.208826 26.828256 ( 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 09:48:35 -2.84 +inf -548.362463 3 1 iter: 2 09:49:30 -2.14 -2.39 -571.788591 3 1 iter: 3 09:50:25 -2.30 -1.48 -548.134838 4 1 iter: 4 09:51:21 -3.09 -2.84 -548.116677 3 1 iter: 5 09:52:17 -3.90 -2.72 -548.042260 3 1 iter: 6 09:53:12 -4.44 -3.20 -548.024827 3 1 iter: 7 09:54:08 -4.92 -3.09 -548.024810 2 1 iter: 8 09:55:03 -4.63 -3.11 -548.034975 3 1 iter: 9 09:55:59 -4.85 -3.45 -548.027751 3 1 iter: 10 09:56:54 -5.02 -3.42 -548.022712 2 1 iter: 11 09:57:50 -4.70 -3.07 -548.042157 3 1 iter: 12 09:58:45 -4.87 -3.14 -548.019863 3 1 iter: 13 09:59:41 -5.16 -3.86 -548.025039 3 1 iter: 14 10:00:36 -5.41 -3.69 -548.018645 3 1 iter: 15 10:01:32 -5.99 -3.90 -548.022502 2 1 iter: 16 10:02:27 -6.10 -4.17 -548.023720 2 1 iter: 17 10:03:23 -6.36 -3.77 -548.021493 2 1 iter: 18 10:04:18 -6.62 -4.38 -548.020816 2 1 iter: 19 10:05:13 -6.98 -4.59 -548.021181 2 1 iter: 20 10:06:09 -6.67 -4.52 -548.020424 2 1 iter: 21 10:07:05 -6.91 -4.78 -548.020598 2 1 iter: 22 10:08:00 -7.22 -4.52 -548.020871 2 1 iter: 23 10:08:55 -7.69 -4.75 -548.020792 2 1 Converged after 23 iterations. Dipole moment: (-67.929689, -42.364380, -0.216875) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.036664 Potential: -610.847169 External: +0.000000 XC: -405.921174 Entropy (-ST): -1.679303 Local: +25.550539 -------------------------- Free energy: -548.860444 Extrapolated: -548.020792 Dipole-layer corrected work functions: 5.688215, 6.346194 eV Fermi level: -6.01720 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.16492 0.54276 0 338 -6.10122 0.46567 0 339 -6.09249 0.45320 0 340 -6.03357 0.36054 1 337 -6.10439 0.47008 1 338 -6.02981 0.35432 1 339 -6.00917 0.31995 1 340 -5.98610 0.28191 No gap Forces in eV/Ang: 0 O 0.00045 0.01357 -0.35050 1 O 0.00038 -0.00757 0.47794 2 O -0.45474 0.00012 -0.65967 3 O 0.45498 0.00019 -0.65923 4 O 0.01032 0.00715 -0.02305 5 O 0.00025 -0.01199 0.16117 6 O -0.04287 0.00033 -0.02887 7 O 0.04070 0.00066 -0.03364 8 O -0.01798 0.00661 0.00573 9 O -0.01310 -0.00903 -0.03770 10 O -0.00718 -0.00210 0.04527 11 O 0.00649 0.00220 0.04136 12 O -0.02435 -0.00420 0.03775 13 O -0.03676 0.01066 0.01585 14 O 0.00062 -0.01823 -0.35039 15 O 0.00011 0.00927 0.47403 16 O -0.45544 -0.00060 -0.65783 17 O 0.45559 -0.00061 -0.65829 18 O 0.00441 -0.01854 -0.01763 19 O -0.00250 -0.00463 0.16036 20 O -0.03866 -0.00458 -0.03043 21 O 0.03811 -0.00358 -0.03375 22 O -0.02620 -0.00016 0.01124 23 O -0.02236 0.00843 -0.03159 24 O 0.03906 0.00350 0.00559 25 O -0.03038 0.00408 -0.00555 26 O -0.04183 -0.01026 0.03983 27 O 0.04413 -0.02726 -0.02094 28 O -0.08173 -0.03351 -0.03038 29 O -0.00129 -0.00008 -0.32715 30 O 0.00071 -0.00046 0.47487 31 O -0.45539 0.00037 -0.65796 32 O 0.45561 0.00030 -0.65838 33 O 0.00334 -0.00075 0.00807 34 O 0.00020 -0.01068 0.45021 35 O -0.03728 0.00048 -0.03208 36 O 0.03624 -0.00080 -0.03617 37 O 0.03959 0.01189 0.00388 38 O -0.02695 -0.00548 -0.00978 39 O 0.03811 -0.00960 0.00810 40 O -0.03495 -0.00617 -0.00164 41 O -0.08435 0.00389 -0.06759 42 O 0.00666 0.02187 -0.01130 43 O -0.02253 0.03272 0.01625 44 O -0.00030 0.00066 1.40943 45 O -0.00012 0.00055 1.40771 46 O 0.00126 -0.00002 1.40761 47 Ru -0.00015 0.00310 1.61711 48 Ru 0.00008 -0.00001 -2.37748 49 Ru -0.00360 0.00198 0.35068 50 Ru 0.00392 0.00199 -0.36293 51 Ru -0.00182 -0.01741 -0.02431 52 Ru 0.00730 -0.00762 0.00966 53 Ru 0.00734 0.01218 0.01771 54 Ti -0.02605 0.00706 -0.02768 55 Ru -0.00019 -0.00329 1.61640 56 Ru -0.00117 -0.00181 -2.36275 57 Ru -0.00243 -0.01227 0.36605 58 Ru -0.00056 0.08410 -0.28228 59 Ru 0.00060 0.01534 -0.02096 60 Ru 0.00438 0.01629 0.02252 61 Ru -0.00335 0.00407 0.04168 62 Ru 0.00044 0.00011 1.60170 63 Ru -0.00125 0.00152 -2.36709 64 Ru 0.00037 -0.00001 0.37435 65 Ru -0.00088 -0.07949 -0.28323 66 Ru 0.01497 0.00177 -0.01091 67 Ru 0.00233 -0.01758 0.03193 68 Ru -0.03654 0.00587 0.02286 69 O 0.04351 0.00834 0.00811 70 O 0.03378 0.00084 0.01064 71 O 0.01103 -0.00136 -0.04227 72 O -0.01559 -0.00353 -0.04839 73 Ti -0.02961 -0.00712 -0.01962 74 Ti -0.04042 0.01621 -0.00353 75 H -0.07539 -0.00331 -0.02620 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194212 -0.002658 20.170288 ( 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 0.011102 -0.010281 23.375138 ( 0.0000, 0.0000, 0.0000) 9 O 3.206598 -0.001471 22.722015 ( 0.0000, 0.0000, 0.0000) 10 O 1.243279 1.550028 21.409796 ( 0.0000, 0.0000, 0.0000) 11 O 5.158257 1.549819 21.408530 ( 0.0000, 0.0000, 0.0000) 12 O 0.017902 -0.012813 25.877031 ( 0.0000, 0.0000, 0.0000) 13 O 4.432880 1.544665 24.606634 ( 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 3.194955 3.107395 20.173304 ( 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 0.013691 3.107520 23.373771 ( 0.0000, 0.0000, 0.0000) 23 O 3.209929 3.102439 22.717901 ( 0.0000, 0.0000, 0.0000) 24 O 1.237619 4.658267 21.413360 ( 0.0000, 0.0000, 0.0000) 25 O 5.158389 4.654507 21.412823 ( 0.0000, 0.0000, 0.0000) 26 O 0.020653 3.116212 25.874506 ( 0.0000, 0.0000, 0.0000) 27 O 4.436279 4.667893 24.600065 ( 0.0000, 0.0000, 0.0000) 28 O 1.999387 4.661241 24.561163 ( 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 3.197070 6.216096 20.176186 ( 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 -0.008466 6.214530 23.380166 ( 0.0000, 0.0000, 0.0000) 38 O 3.212983 6.214289 22.697530 ( 0.0000, 0.0000, 0.0000) 39 O 1.237924 7.770009 21.413207 ( 0.0000, 0.0000, 0.0000) 40 O 5.158507 7.774703 21.411853 ( 0.0000, 0.0000, 0.0000) 41 O 0.062533 6.209128 25.909903 ( 0.0000, 0.0000, 0.0000) 42 O 4.434727 7.759452 24.606480 ( 0.0000, 0.0000, 0.0000) 43 O 1.997484 7.764850 24.568900 ( 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 0.002408 -0.000394 21.400199 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200279 1.549082 21.450192 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.209891 -0.008193 24.823848 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.012716 1.551455 24.854160 ( 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 0.002224 3.102729 21.399295 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197153 4.657847 21.441209 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212082 3.106162 24.802202 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.002269 6.214572 21.450166 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197249 7.774993 21.443640 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.216708 6.213146 24.791368 ( 0.0000, 0.0000, 0.0000) 69 O 3.150101 6.194714 26.489098 ( 0.0000, 0.0000, 0.0000) 70 O 3.183751 3.136343 26.497313 ( 0.0000, 0.0000, 0.0000) 71 O 3.189949 -0.033926 26.518401 ( 0.0000, 0.0000, 0.0000) 72 O 1.987910 1.546778 24.616225 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.018941 7.897566 24.679118 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.022520 4.530636 24.675916 ( 0.0000, 0.0000, 0.0000) 75 H 0.336199 6.207987 26.843442 ( 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 10:11:04 -2.84 +inf -548.068942 3 1 iter: 2 10:12:00 -3.20 -3.06 -548.855478 3 1 iter: 3 10:12:55 -3.32 -2.06 -548.165078 3 1 iter: 4 10:13:50 -4.08 -2.58 -548.074654 3 1 iter: 5 10:14:46 -4.65 -3.00 -548.040615 3 1 iter: 6 10:15:41 -5.03 -3.41 -548.026376 3 1 iter: 7 10:16:37 -5.18 -3.72 -548.018105 3 1 iter: 8 10:17:32 -5.25 -3.35 -548.037939 3 1 iter: 9 10:18:27 -4.82 -3.33 -548.021972 3 1 iter: 10 10:19:23 -5.21 -3.57 -548.027845 3 1 iter: 11 10:20:18 -5.18 -3.42 -548.026000 3 1 iter: 12 10:21:14 -5.59 -3.85 -548.025589 2 1 iter: 13 10:22:09 -5.71 -3.77 -548.020873 2 1 iter: 14 10:23:05 -6.33 -3.88 -548.022409 2 1 iter: 15 10:24:00 -6.23 -4.35 -548.021218 2 1 iter: 16 10:24:55 -6.43 -4.25 -548.022787 2 1 iter: 17 10:25:51 -6.88 -4.44 -548.022382 2 1 iter: 18 10:26:47 -6.98 -4.58 -548.022921 2 1 iter: 19 10:27:42 -7.18 -4.45 -548.021670 2 1 iter: 20 10:28:37 -7.02 -4.11 -548.022627 2 1 iter: 21 10:29:33 -6.94 -4.77 -548.022803 2 1 iter: 22 10:30:28 -7.44 -4.38 -548.022608 2 1 Converged after 22 iterations. Dipole moment: (-68.412433, -42.297127, -0.211712) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.184419 Potential: -610.972339 External: +0.000000 XC: -405.944483 Entropy (-ST): -1.678165 Local: +25.548879 -------------------------- Free energy: -548.861690 Extrapolated: -548.022608 Dipole-layer corrected work functions: 5.688147, 6.330463 eV Fermi level: -6.00931 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.15693 0.54267 0 338 -6.09350 0.46591 0 339 -6.08445 0.45299 0 340 -6.02609 0.36124 1 337 -6.09639 0.46995 1 338 -6.02183 0.35419 1 339 -6.00112 0.31970 1 340 -5.97835 0.28215 No gap Forces in eV/Ang: 0 O 0.00032 0.01300 -0.35059 1 O 0.00055 -0.00750 0.47663 2 O -0.45493 0.00015 -0.65919 3 O 0.45522 0.00022 -0.65878 4 O 0.01568 0.00728 -0.01416 5 O 0.00161 -0.01520 0.16385 6 O -0.04183 0.00065 -0.02990 7 O 0.03946 0.00097 -0.03542 8 O -0.02528 -0.00176 -0.00110 9 O -0.01145 -0.00673 -0.04267 10 O -0.00142 -0.00115 0.04009 11 O -0.00594 0.00343 0.03721 12 O -0.02936 -0.01367 0.03702 13 O -0.05277 0.01296 0.03006 14 O 0.00050 -0.01835 -0.35033 15 O 0.00032 0.00963 0.47197 16 O -0.45570 -0.00066 -0.65730 17 O 0.45587 -0.00069 -0.65771 18 O 0.00733 -0.01831 -0.01445 19 O -0.00126 -0.00366 0.16108 20 O -0.03823 -0.00487 -0.03075 21 O 0.03771 -0.00345 -0.03391 22 O -0.04361 0.00302 0.00434 23 O -0.02299 0.00453 -0.03693 24 O 0.03560 0.00210 0.00509 25 O -0.02582 0.00456 -0.00433 26 O -0.04847 -0.00874 0.04652 27 O 0.03373 -0.02324 -0.02604 28 O -0.09038 -0.03592 -0.04730 29 O -0.00120 0.00012 -0.32732 30 O 0.00052 -0.00074 0.47381 31 O -0.45561 0.00040 -0.65748 32 O 0.45584 0.00034 -0.65784 33 O 0.00523 -0.00112 0.00765 34 O 0.00113 -0.01099 0.45920 35 O -0.03620 0.00003 -0.03325 36 O 0.03522 -0.00163 -0.03707 37 O 0.04618 0.01429 0.01002 38 O -0.03203 -0.00556 -0.00584 39 O 0.03541 -0.00848 0.00766 40 O -0.03134 -0.00680 0.00043 41 O -0.11875 -0.01082 0.00761 42 O 0.01398 0.01454 -0.01467 43 O -0.04629 0.03527 0.00883 44 O -0.00027 0.00065 1.41040 45 O -0.00010 0.00087 1.40829 46 O 0.00123 -0.00016 1.40822 47 Ru -0.00013 0.00301 1.61771 48 Ru -0.00011 0.00009 -2.37853 49 Ru -0.00410 0.00226 0.33959 50 Ru 0.00405 0.00209 -0.36234 51 Ru 0.00058 -0.00874 -0.01341 52 Ru 0.00405 -0.00281 0.02404 53 Ru 0.00184 0.02411 -0.00400 54 Ti -0.02337 0.00880 -0.01578 55 Ru -0.00018 -0.00323 1.61684 56 Ru -0.00113 -0.00167 -2.36300 57 Ru -0.00325 -0.01444 0.35941 58 Ru -0.00049 0.08669 -0.28084 59 Ru 0.00292 0.00840 -0.00470 60 Ru 0.00356 0.00950 0.02135 61 Ru -0.01243 -0.00486 0.03968 62 Ru 0.00037 0.00012 1.60249 63 Ru -0.00122 0.00124 -2.36856 64 Ru 0.00092 0.00061 0.36956 65 Ru -0.00094 -0.08159 -0.28150 66 Ru 0.01406 0.00012 -0.02139 67 Ru 0.00203 -0.01493 0.02635 68 Ru -0.00911 0.00448 0.00706 69 O 0.05868 0.00312 0.05630 70 O 0.03905 0.00291 0.03328 71 O 0.01122 0.00269 -0.02063 72 O -0.01104 -0.00255 -0.04864 73 Ti -0.03336 0.00898 -0.04968 74 Ti -0.04808 -0.00157 -0.03190 75 H -0.08273 -0.00249 -0.08968 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194209 -0.002650 20.168167 ( 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 0.012005 -0.009958 23.376326 ( 0.0000, 0.0000, 0.0000) 9 O 3.206844 -0.002215 22.721326 ( 0.0000, 0.0000, 0.0000) 10 O 1.243055 1.549478 21.411004 ( 0.0000, 0.0000, 0.0000) 11 O 5.159397 1.549464 21.409274 ( 0.0000, 0.0000, 0.0000) 12 O 0.019542 -0.011358 25.877931 ( 0.0000, 0.0000, 0.0000) 13 O 4.433944 1.544454 24.604888 ( 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 3.194779 3.106706 20.172105 ( 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 0.015121 3.107712 23.374232 ( 0.0000, 0.0000, 0.0000) 23 O 3.210441 3.102227 22.716175 ( 0.0000, 0.0000, 0.0000) 24 O 1.239028 4.658414 21.414275 ( 0.0000, 0.0000, 0.0000) 25 O 5.158386 4.654515 21.413011 ( 0.0000, 0.0000, 0.0000) 26 O 0.022348 3.115430 25.874427 ( 0.0000, 0.0000, 0.0000) 27 O 4.437564 4.666332 24.598399 ( 0.0000, 0.0000, 0.0000) 28 O 1.998623 4.661295 24.561706 ( 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 3.197511 6.216069 20.175539 ( 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 -0.006261 6.214651 23.382845 ( 0.0000, 0.0000, 0.0000) 38 O 3.213993 6.213727 22.695486 ( 0.0000, 0.0000, 0.0000) 39 O 1.239321 7.769382 21.414445 ( 0.0000, 0.0000, 0.0000) 40 O 5.158297 7.774334 21.412287 ( 0.0000, 0.0000, 0.0000) 41 O 0.052513 6.208780 25.916676 ( 0.0000, 0.0000, 0.0000) 42 O 4.435158 7.760707 24.605594 ( 0.0000, 0.0000, 0.0000) 43 O 1.998132 7.764455 24.570034 ( 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 0.002764 -0.001337 21.400584 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200643 1.548123 21.448805 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211103 -0.008080 24.823244 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.013464 1.551888 24.849929 ( 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 0.002698 3.103149 21.399459 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197935 4.657926 21.439926 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213244 3.106069 24.799684 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.001322 6.214475 21.452354 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197903 7.774954 21.443095 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.215994 6.213197 24.788141 ( 0.0000, 0.0000, 0.0000) 69 O 3.152635 6.193522 26.484991 ( 0.0000, 0.0000, 0.0000) 70 O 3.184688 3.135755 26.494545 ( 0.0000, 0.0000, 0.0000) 71 O 3.190814 -0.034162 26.517155 ( 0.0000, 0.0000, 0.0000) 72 O 1.988795 1.546379 24.613441 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.018981 7.897728 24.683447 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.022759 4.531897 24.679735 ( 0.0000, 0.0000, 0.0000) 75 H 0.298692 6.207067 26.857311 ( 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 10:32:35 -2.73 +inf -548.070848 3 1 iter: 2 10:33:31 -3.03 -2.94 -549.885949 3 1 iter: 3 10:34:26 -3.20 -1.90 -548.093237 3 1 iter: 4 10:35:21 -4.10 -2.87 -548.072984 3 1 iter: 5 10:36:17 -4.64 -3.00 -548.041937 3 1 iter: 6 10:37:13 -4.82 -3.28 -548.023305 3 1 iter: 7 10:38:08 -5.31 -3.27 -548.020079 3 1 iter: 8 10:39:03 -5.56 -3.50 -548.029966 3 1 iter: 9 10:39:59 -5.20 -3.69 -548.032908 3 1 iter: 10 10:40:54 -5.00 -3.35 -548.033179 3 1 iter: 11 10:41:50 -4.85 -3.53 -548.026769 3 1 iter: 12 10:42:45 -5.34 -3.87 -548.024124 2 1 iter: 13 10:43:40 -5.85 -4.16 -548.022802 2 1 iter: 14 10:44:36 -6.45 -4.10 -548.024186 2 1 iter: 15 10:45:32 -6.57 -4.28 -548.023967 2 1 iter: 16 10:46:27 -6.68 -4.47 -548.023541 2 1 iter: 17 10:47:22 -6.87 -4.44 -548.023824 2 1 iter: 18 10:48:18 -6.82 -4.33 -548.024674 2 1 iter: 19 10:49:13 -6.90 -4.13 -548.023495 2 1 iter: 20 10:50:09 -7.20 -4.76 -548.023556 2 1 iter: 21 10:51:04 -7.68 -4.58 -548.023798 2 1 Converged after 21 iterations. Dipole moment: (-68.661594, -42.315794, -0.207988) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.239090 Potential: -611.015749 External: +0.000000 XC: -405.954230 Entropy (-ST): -1.677967 Local: +25.546074 -------------------------- Free energy: -548.862781 Extrapolated: -548.023798 Dipole-layer corrected work functions: 5.688037, 6.319056 eV Fermi level: -6.00355 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.15037 0.54186 0 338 -6.08778 0.46596 0 339 -6.07862 0.45289 0 340 -6.02092 0.36221 1 337 -6.09066 0.46998 1 338 -6.01608 0.35420 1 339 -5.99523 0.31948 1 340 -5.97255 0.28209 No gap Forces in eV/Ang: 0 O 0.00022 0.01235 -0.35038 1 O 0.00073 -0.00722 0.47544 2 O -0.45452 0.00011 -0.65926 3 O 0.45486 0.00019 -0.65889 4 O 0.02244 0.00545 0.00805 5 O 0.00320 -0.01881 0.16998 6 O -0.04059 0.00101 -0.03147 7 O 0.03807 0.00127 -0.03758 8 O -0.03509 -0.01432 -0.01228 9 O -0.00890 -0.00321 -0.03918 10 O 0.00473 0.00143 0.02603 11 O -0.01795 0.00487 0.02399 12 O -0.03602 -0.02197 0.02671 13 O -0.06234 0.01476 0.04251 14 O 0.00041 -0.01852 -0.34986 15 O 0.00059 0.00977 0.46995 16 O -0.45541 -0.00074 -0.65736 17 O 0.45560 -0.00080 -0.65772 18 O 0.01220 -0.01469 -0.00304 19 O 0.00039 -0.00274 0.16512 20 O -0.03783 -0.00520 -0.03107 21 O 0.03737 -0.00322 -0.03394 22 O -0.06206 0.00815 -0.00440 23 O -0.02229 -0.00089 -0.03643 24 O 0.02258 -0.00086 0.00302 25 O -0.01328 0.00449 -0.00371 26 O -0.05615 -0.00725 0.04643 27 O 0.00525 -0.01385 -0.03318 28 O -0.08310 -0.03435 -0.05677 29 O -0.00102 0.00038 -0.32679 30 O 0.00027 -0.00102 0.47276 31 O -0.45527 0.00051 -0.65760 32 O 0.45551 0.00047 -0.65791 33 O 0.00735 -0.00132 0.00631 34 O 0.00257 -0.01118 0.47387 35 O -0.03496 -0.00057 -0.03476 36 O 0.03409 -0.00266 -0.03807 37 O 0.04634 0.01588 0.00261 38 O -0.03865 -0.00359 0.00382 39 O 0.02359 -0.00491 0.00486 40 O -0.01923 -0.00713 0.00132 41 O -0.11047 -0.01124 0.00079 42 O 0.01031 0.00016 -0.01867 43 O -0.06945 0.03721 0.00467 44 O -0.00021 0.00064 1.41149 45 O -0.00007 0.00112 1.40889 46 O 0.00117 -0.00021 1.40895 47 Ru -0.00009 0.00302 1.61762 48 Ru -0.00033 0.00017 -2.37887 49 Ru -0.00441 0.00229 0.32680 50 Ru 0.00399 0.00236 -0.36060 51 Ru 0.00327 -0.00037 0.00165 52 Ru 0.00015 0.00309 0.03311 53 Ru -0.00838 0.03402 -0.02782 54 Ti -0.01612 0.00903 0.01098 55 Ru -0.00015 -0.00337 1.61655 56 Ru -0.00107 -0.00172 -2.36233 57 Ru -0.00412 -0.01706 0.35248 58 Ru -0.00069 0.08983 -0.27766 59 Ru 0.00519 0.00076 0.01515 60 Ru 0.00298 -0.00351 0.01406 61 Ru -0.02546 -0.01334 0.03170 62 Ru 0.00030 0.00022 1.60253 63 Ru -0.00115 0.00116 -2.36943 64 Ru 0.00160 0.00167 0.36505 65 Ru -0.00126 -0.08425 -0.27803 66 Ru 0.01112 -0.00156 -0.03032 67 Ru 0.00228 -0.00801 0.01265 68 Ru 0.01660 0.00158 -0.00652 69 O 0.07173 0.00122 0.10984 70 O 0.04256 0.00515 0.04837 71 O 0.01101 0.00608 0.00327 72 O -0.00713 -0.00228 -0.04417 73 Ti -0.03589 0.02649 -0.07744 74 Ti -0.05643 -0.02080 -0.06007 75 H -0.06179 0.00198 -0.07522 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194675 -0.002488 20.166414 ( 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 0.011789 -0.009572 23.377065 ( 0.0000, 0.0000, 0.0000) 9 O 3.206675 -0.002874 22.719763 ( 0.0000, 0.0000, 0.0000) 10 O 1.242772 1.549125 21.413349 ( 0.0000, 0.0000, 0.0000) 11 O 5.160087 1.549332 21.411174 ( 0.0000, 0.0000, 0.0000) 12 O 0.019714 -0.010088 25.879134 ( 0.0000, 0.0000, 0.0000) 13 O 4.433165 1.544688 24.604469 ( 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 3.194905 3.105838 20.170895 ( 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 0.014829 3.107718 23.374630 ( 0.0000, 0.0000, 0.0000) 23 O 3.210153 3.102185 22.713893 ( 0.0000, 0.0000, 0.0000) 24 O 1.240764 4.658539 21.415235 ( 0.0000, 0.0000, 0.0000) 25 O 5.157862 4.654740 21.413313 ( 0.0000, 0.0000, 0.0000) 26 O 0.022047 3.114053 25.875138 ( 0.0000, 0.0000, 0.0000) 27 O 4.438503 4.664534 24.596467 ( 0.0000, 0.0000, 0.0000) 28 O 1.996314 4.660567 24.561205 ( 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 3.197975 6.216054 20.175122 ( 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 -0.003460 6.215127 23.384748 ( 0.0000, 0.0000, 0.0000) 38 O 3.213721 6.213248 22.694286 ( 0.0000, 0.0000, 0.0000) 39 O 1.241075 7.768813 21.415708 ( 0.0000, 0.0000, 0.0000) 40 O 5.157480 7.773805 21.412900 ( 0.0000, 0.0000, 0.0000) 41 O 0.040779 6.208728 25.922319 ( 0.0000, 0.0000, 0.0000) 42 O 4.435104 7.761933 24.604607 ( 0.0000, 0.0000, 0.0000) 43 O 1.997574 7.765143 24.571531 ( 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 0.002968 -0.002328 21.400505 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200967 1.547451 21.448106 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211621 -0.007424 24.822606 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.013335 1.552333 24.846171 ( 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 0.003039 3.103760 21.399431 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198588 4.658156 21.439361 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213361 3.106037 24.799106 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000259 6.214449 21.453928 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198436 7.774604 21.443139 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.214755 6.213314 24.786102 ( 0.0000, 0.0000, 0.0000) 69 O 3.156278 6.192733 26.483368 ( 0.0000, 0.0000, 0.0000) 70 O 3.186473 3.135373 26.493516 ( 0.0000, 0.0000, 0.0000) 71 O 3.191807 -0.034121 26.516001 ( 0.0000, 0.0000, 0.0000) 72 O 1.989133 1.546094 24.610331 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.017860 7.898393 24.686037 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.021335 4.532516 24.682369 ( 0.0000, 0.0000, 0.0000) 75 H 0.276502 6.206531 26.863396 ( 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 10:53:11 -3.00 +inf -548.030393 3 1 iter: 2 10:54:06 -3.59 -3.18 -548.400245 3 1 iter: 3 10:55:02 -4.00 -2.34 -548.029565 3 1 iter: 4 10:55:58 -4.59 -3.28 -548.031700 3 1 iter: 5 10:56:53 -4.95 -3.47 -548.024193 3 1 iter: 6 10:57:49 -5.15 -3.71 -548.025058 2 1 iter: 7 10:58:44 -5.23 -3.72 -548.026746 2 1 iter: 8 10:59:39 -5.03 -3.99 -548.019566 3 1 iter: 9 11:00:35 -5.72 -3.45 -548.021394 2 1 iter: 10 11:01:30 -5.71 -3.82 -548.021882 2 1 iter: 11 11:02:26 -5.77 -3.56 -548.024839 2 1 iter: 12 11:03:21 -6.07 -4.14 -548.023750 2 1 iter: 13 11:04:17 -6.22 -4.01 -548.025754 2 1 iter: 14 11:05:12 -6.65 -4.31 -548.024477 2 1 iter: 15 11:06:08 -6.70 -4.44 -548.024731 2 1 iter: 16 11:07:03 -6.80 -4.68 -548.024740 2 1 iter: 17 11:07:59 -7.03 -4.70 -548.024903 2 1 iter: 18 11:08:54 -7.31 -4.58 -548.024284 2 1 iter: 19 11:09:50 -7.51 -4.40 -548.024976 2 1 Converged after 19 iterations. Dipole moment: (-68.332734, -42.398962, -0.207633) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.182481 Potential: -610.965009 External: +0.000000 XC: -405.946694 Entropy (-ST): -1.677867 Local: +25.543179 -------------------------- Free energy: -548.863909 Extrapolated: -548.024976 Dipole-layer corrected work functions: 5.687891, 6.317833 eV Fermi level: -6.00286 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.14845 0.54060 0 338 -6.08766 0.46676 0 339 -6.07769 0.45253 0 340 -6.02018 0.36212 1 337 -6.08982 0.46977 1 338 -6.01545 0.35428 1 339 -5.99459 0.31956 1 340 -5.97161 0.28167 No gap Forces in eV/Ang: 0 O 0.00023 0.01232 -0.35055 1 O 0.00068 -0.00640 0.47489 2 O -0.45449 0.00012 -0.65870 3 O 0.45483 0.00018 -0.65841 4 O 0.02489 0.00105 0.03416 5 O 0.00461 -0.02177 0.17502 6 O -0.03946 0.00122 -0.03406 7 O 0.03707 0.00134 -0.03987 8 O -0.03895 -0.02523 -0.01849 9 O -0.00389 0.00049 -0.02190 10 O 0.01101 0.00301 -0.00147 11 O -0.02306 0.00369 -0.00433 12 O -0.03898 -0.02059 0.00253 13 O -0.04425 0.01758 0.03658 14 O 0.00041 -0.01897 -0.34982 15 O 0.00074 0.00923 0.46884 16 O -0.45547 -0.00101 -0.65691 17 O 0.45563 -0.00109 -0.65723 18 O 0.01679 -0.00671 0.01394 19 O 0.00231 -0.00208 0.16978 20 O -0.03748 -0.00539 -0.03162 21 O 0.03713 -0.00299 -0.03375 22 O -0.06455 0.01354 -0.00862 23 O -0.01615 -0.00641 -0.02045 24 O -0.00236 -0.00564 -0.00040 25 O 0.00961 0.00315 -0.00279 26 O -0.05705 -0.00340 0.02535 27 O -0.03930 -0.00253 -0.04291 28 O -0.05431 -0.01830 -0.04209 29 O -0.00076 0.00041 -0.32641 30 O 0.00002 -0.00127 0.47268 31 O -0.45531 0.00079 -0.65717 32 O 0.45550 0.00077 -0.65748 33 O 0.00893 -0.00225 0.00135 34 O 0.00446 -0.01109 0.48612 35 O -0.03401 -0.00116 -0.03649 36 O 0.03340 -0.00344 -0.03870 37 O 0.03067 0.01326 -0.00648 38 O -0.04140 -0.00025 0.01898 39 O -0.00003 0.00101 -0.00037 40 O 0.00463 -0.00652 0.00233 41 O -0.06326 0.00996 -0.13630 42 O -0.00589 -0.01396 -0.02618 43 O -0.07965 0.02538 0.00944 44 O -0.00013 0.00111 1.41237 45 O -0.00002 0.00088 1.40941 46 O 0.00111 -0.00022 1.40997 47 Ru -0.00006 0.00360 1.61854 48 Ru -0.00048 0.00041 -2.38004 49 Ru -0.00382 0.00199 0.31655 50 Ru 0.00336 0.00292 -0.36121 51 Ru 0.00451 0.00892 0.02334 52 Ru -0.00391 0.01022 0.03178 53 Ru -0.02553 0.03176 -0.03675 54 Ti -0.00864 0.00528 0.04595 55 Ru -0.00010 -0.00402 1.61735 56 Ru -0.00096 -0.00258 -2.36240 57 Ru -0.00438 -0.01910 0.34593 58 Ru -0.00141 0.09205 -0.27677 59 Ru 0.00518 -0.00796 0.03799 60 Ru 0.00296 -0.01857 0.00054 61 Ru -0.04070 -0.01718 0.01313 62 Ru 0.00027 0.00025 1.60346 63 Ru -0.00102 0.00177 -2.37041 64 Ru 0.00222 0.00266 0.36288 65 Ru -0.00197 -0.08648 -0.27711 66 Ru 0.00465 -0.00310 -0.03396 67 Ru 0.00343 0.00064 -0.00927 68 Ru 0.02239 -0.00092 0.00519 69 O 0.06137 -0.00220 0.10630 70 O 0.03998 0.00632 0.05707 71 O 0.00937 0.00808 0.01839 72 O -0.00467 0.00006 -0.02704 73 Ti -0.02719 0.03180 -0.07735 74 Ti -0.05273 -0.03087 -0.06510 75 H -0.03404 -0.00279 0.01237 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.195528 -0.002241 20.166410 ( 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 0.010404 -0.009629 23.376853 ( 0.0000, 0.0000, 0.0000) 9 O 3.206202 -0.003223 22.718388 ( 0.0000, 0.0000, 0.0000) 10 O 1.242556 1.549122 21.414946 ( 0.0000, 0.0000, 0.0000) 11 O 5.160073 1.549462 21.412565 ( 0.0000, 0.0000, 0.0000) 12 O 0.018267 -0.010321 25.879934 ( 0.0000, 0.0000, 0.0000) 13 O 4.431265 1.545301 24.605595 ( 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 3.195401 3.105165 20.170618 ( 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 0.012743 3.107715 23.374754 ( 0.0000, 0.0000, 0.0000) 23 O 3.209198 3.102302 22.712549 ( 0.0000, 0.0000, 0.0000) 24 O 1.241731 4.658534 21.415578 ( 0.0000, 0.0000, 0.0000) 25 O 5.157352 4.654955 21.413249 ( 0.0000, 0.0000, 0.0000) 26 O 0.019761 3.113413 25.876438 ( 0.0000, 0.0000, 0.0000) 27 O 4.438059 4.663642 24.595014 ( 0.0000, 0.0000, 0.0000) 28 O 1.993926 4.659476 24.560186 ( 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 3.198284 6.215988 20.175273 ( 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 -0.001588 6.215741 23.384470 ( 0.0000, 0.0000, 0.0000) 38 O 3.212094 6.213073 22.694582 ( 0.0000, 0.0000, 0.0000) 39 O 1.242076 7.768550 21.416154 ( 0.0000, 0.0000, 0.0000) 40 O 5.156747 7.773446 21.413074 ( 0.0000, 0.0000, 0.0000) 41 O 0.036096 6.209148 25.920916 ( 0.0000, 0.0000, 0.0000) 42 O 4.434378 7.762294 24.603832 ( 0.0000, 0.0000, 0.0000) 43 O 1.996200 7.766514 24.572592 ( 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 0.002965 -0.002789 21.400104 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201088 1.547447 21.448558 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.211034 -0.006621 24.822019 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.012440 1.552591 24.846337 ( 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 0.003118 3.104141 21.399385 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198818 4.658171 21.439785 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212142 3.106057 24.800540 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000304 6.214465 21.453374 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198611 7.774165 21.443647 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.213515 6.213401 24.786963 ( 0.0000, 0.0000, 0.0000) 69 O 3.159065 6.192842 26.485153 ( 0.0000, 0.0000, 0.0000) 70 O 3.188302 3.135605 26.494763 ( 0.0000, 0.0000, 0.0000) 71 O 3.192383 -0.034075 26.515435 ( 0.0000, 0.0000, 0.0000) 72 O 1.988599 1.545982 24.608238 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.016300 7.899142 24.684716 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.018926 4.532168 24.681775 ( 0.0000, 0.0000, 0.0000) 75 H 0.274136 6.206462 26.861228 ( 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 11:11:57 -3.46 +inf -548.042243 3 1 iter: 2 11:12:52 -2.59 -2.66 -553.844611 4 1 iter: 3 11:13:48 -2.78 -1.73 -548.216446 3 1 iter: 4 11:14:43 -3.45 -2.70 -548.087445 4 1 iter: 5 11:15:39 -4.01 -2.94 -548.055799 2 1 iter: 6 11:16:34 -4.20 -3.24 -548.030723 3 1 iter: 7 11:17:30 -4.69 -3.85 -548.027616 2 1 iter: 8 11:18:25 -5.16 -3.98 -548.028292 2 1 iter: 9 11:19:20 -5.46 -3.95 -548.027400 2 1 iter: 10 11:20:16 -5.81 -4.09 -548.028167 2 1 iter: 11 11:21:12 -6.02 -3.96 -548.027615 2 1 iter: 12 11:22:07 -6.16 -4.11 -548.025753 2 1 iter: 13 11:23:02 -6.65 -4.30 -548.026456 2 1 iter: 14 11:23:58 -6.68 -4.42 -548.026280 2 1 iter: 15 11:24:53 -6.73 -4.67 -548.025904 2 1 iter: 16 11:25:49 -7.11 -4.48 -548.026574 2 1 iter: 17 11:26:44 -7.42 -4.76 -548.026533 2 1 Converged after 17 iterations. Dipole moment: (-67.722181, -42.391716, -0.208697) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.007736 Potential: -610.823214 External: +0.000000 XC: -405.914461 Entropy (-ST): -1.678922 Local: +25.542867 -------------------------- Free energy: -548.865994 Extrapolated: -548.026533 Dipole-layer corrected work functions: 5.687855, 6.321023 eV Fermi level: -6.00444 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.14924 0.53980 0 338 -6.08959 0.46726 0 339 -6.07902 0.45217 0 340 -6.02130 0.36137 1 337 -6.09121 0.46952 1 338 -6.01710 0.35441 1 339 -5.99634 0.31984 1 340 -5.97293 0.28124 No gap Forces in eV/Ang: 0 O 0.00037 0.01274 -0.35066 1 O 0.00034 -0.00627 0.47475 2 O -0.45500 0.00013 -0.65869 3 O 0.45530 0.00018 -0.65845 4 O 0.01728 -0.00521 0.04128 5 O 0.00630 -0.02256 0.17601 6 O -0.03903 0.00094 -0.03720 7 O 0.03702 0.00074 -0.04070 8 O -0.03045 -0.02164 -0.01669 9 O 0.00144 0.00400 0.00234 10 O 0.01274 0.00176 -0.02575 11 O -0.01922 0.00043 -0.02648 12 O -0.03350 -0.00514 -0.02021 13 O -0.00866 0.01593 0.01552 14 O 0.00050 -0.01924 -0.35005 15 O 0.00060 0.00906 0.46898 16 O -0.45594 -0.00083 -0.65698 17 O 0.45605 -0.00090 -0.65731 18 O 0.01519 0.00314 0.02266 19 O 0.00455 -0.00210 0.17343 20 O -0.03796 -0.00525 -0.03262 21 O 0.03761 -0.00303 -0.03330 22 O -0.04252 0.01178 -0.00430 23 O -0.00906 -0.00775 0.00657 24 O -0.02702 -0.01107 -0.00681 25 O 0.02986 0.00426 -0.00166 26 O -0.04381 0.00178 -0.00311 27 O -0.07812 0.01081 -0.04054 28 O -0.01576 0.00377 -0.00456 29 O -0.00053 0.00013 -0.32689 30 O -0.00010 -0.00132 0.47258 31 O -0.45580 0.00062 -0.65724 32 O 0.45593 0.00058 -0.65759 33 O 0.00828 -0.00376 -0.00364 34 O 0.00600 -0.01084 0.48581 35 O -0.03433 -0.00146 -0.03797 36 O 0.03387 -0.00317 -0.03825 37 O 0.00684 0.00456 -0.00993 38 O -0.03368 0.00198 0.03012 39 O -0.02358 0.00880 -0.00984 40 O 0.02790 -0.00709 0.00157 41 O -0.02167 -0.00165 -0.14834 42 O -0.02622 -0.02022 -0.02939 43 O -0.06876 0.00517 0.01822 44 O -0.00007 0.00079 1.41146 45 O -0.00000 0.00125 1.40852 46 O 0.00101 -0.00016 1.40905 47 Ru -0.00002 0.00348 1.61902 48 Ru -0.00038 0.00060 -2.38029 49 Ru -0.00321 0.00127 0.31861 50 Ru 0.00277 0.00340 -0.36201 51 Ru 0.00403 0.01393 0.02975 52 Ru -0.00577 0.01131 0.01499 53 Ru -0.03647 0.01288 -0.03291 54 Ti -0.00541 -0.00310 0.06628 55 Ru -0.00005 -0.00384 1.61789 56 Ru -0.00082 -0.00256 -2.36372 57 Ru -0.00420 -0.01881 0.34566 58 Ru -0.00190 0.09163 -0.27859 59 Ru 0.00360 -0.01277 0.04006 60 Ru 0.00465 -0.01842 -0.01178 61 Ru -0.05357 -0.00611 -0.00742 62 Ru 0.00030 0.00017 1.60392 63 Ru -0.00085 0.00160 -2.37138 64 Ru 0.00225 0.00255 0.36594 65 Ru -0.00223 -0.08636 -0.27925 66 Ru -0.00181 -0.00397 -0.02296 67 Ru 0.00556 0.00067 -0.02463 68 Ru 0.00031 -0.00487 0.00919 69 O 0.02901 -0.00404 0.05623 70 O 0.02052 0.00960 0.05555 71 O 0.00292 0.00933 0.01949 72 O -0.01414 0.00873 -0.00199 73 Ti -0.01263 0.02307 -0.05458 74 Ti -0.03226 -0.02796 -0.04303 75 H -0.02082 -0.00097 0.01849 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197345 -0.001879 20.168886 ( 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 0.006580 -0.010326 23.375550 ( 0.0000, 0.0000, 0.0000) 9 O 3.204842 -0.003596 22.717127 ( 0.0000, 0.0000, 0.0000) 10 O 1.242285 1.549435 21.415712 ( 0.0000, 0.0000, 0.0000) 11 O 5.159216 1.549907 21.413376 ( 0.0000, 0.0000, 0.0000) 12 O 0.013728 -0.011960 25.880929 ( 0.0000, 0.0000, 0.0000) 13 O 4.427158 1.546996 24.608839 ( 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 3.196669 3.104406 20.171829 ( 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 0.007294 3.108150 23.374841 ( 0.0000, 0.0000, 0.0000) 23 O 3.206538 3.102930 22.712229 ( 0.0000, 0.0000, 0.0000) 24 O 1.242055 4.658220 21.415316 ( 0.0000, 0.0000, 0.0000) 25 O 5.156924 4.655296 21.412527 ( 0.0000, 0.0000, 0.0000) 26 O 0.013522 3.113387 25.879537 ( 0.0000, 0.0000, 0.0000) 27 O 4.434691 4.663567 24.593023 ( 0.0000, 0.0000, 0.0000) 28 O 1.988879 4.657671 24.560517 ( 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 3.198573 6.215751 20.176048 ( 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 -0.000314 6.216824 23.381441 ( 0.0000, 0.0000, 0.0000) 38 O 3.207503 6.213110 22.697245 ( 0.0000, 0.0000, 0.0000) 39 O 1.242484 7.768696 21.415766 ( 0.0000, 0.0000, 0.0000) 40 O 5.156079 7.773081 21.412655 ( 0.0000, 0.0000, 0.0000) 41 O 0.036507 6.209828 25.910067 ( 0.0000, 0.0000, 0.0000) 42 O 4.431827 7.761828 24.602368 ( 0.0000, 0.0000, 0.0000) 43 O 1.991648 7.769073 24.575435 ( 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 0.002739 -0.002796 21.399413 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.200941 1.548182 21.450756 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.208199 -0.005238 24.821220 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.009725 1.552731 24.851869 ( 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 0.002968 3.104378 21.399593 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198827 4.658002 21.441536 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207791 3.106272 24.805301 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000589 6.214506 21.450191 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198590 7.773224 21.444853 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.210442 6.213496 24.791340 ( 0.0000, 0.0000, 0.0000) 69 O 3.162454 6.194322 26.491359 ( 0.0000, 0.0000, 0.0000) 70 O 3.191199 3.137023 26.500021 ( 0.0000, 0.0000, 0.0000) 71 O 3.192791 -0.034112 26.515206 ( 0.0000, 0.0000, 0.0000) 72 O 1.986102 1.546333 24.605802 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.012806 7.900305 24.678627 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.013423 4.530511 24.678035 ( 0.0000, 0.0000, 0.0000) 75 H 0.298637 6.207086 26.843922 ( 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 11:28:51 -2.53 +inf -548.136485 3 1 iter: 2 11:29:47 -2.09 -2.43 -565.186086 3 1 iter: 3 11:30:43 -2.29 -1.50 -548.390615 4 1 iter: 4 11:31:38 -2.97 -2.53 -548.233312 4 1 iter: 5 11:32:33 -3.62 -2.54 -548.118624 3 1 iter: 6 11:33:29 -3.68 -2.88 -548.046902 3 1 iter: 7 11:34:24 -3.92 -3.36 -548.020743 3 1 iter: 8 11:35:20 -4.76 -3.27 -548.046113 3 1 iter: 9 11:36:15 -4.61 -3.30 -548.020912 3 1 iter: 10 11:37:11 -4.73 -3.34 -548.036199 3 1 iter: 11 11:38:06 -5.05 -3.38 -548.026805 3 1 iter: 12 11:39:02 -5.23 -3.77 -548.023175 3 1 iter: 13 11:39:57 -5.62 -3.57 -548.024920 2 1 iter: 14 11:40:52 -5.88 -3.65 -548.025803 2 1 iter: 15 11:41:48 -6.10 -3.73 -548.028939 2 1 iter: 16 11:42:43 -6.61 -4.32 -548.028168 2 1 iter: 17 11:43:38 -6.62 -4.40 -548.028661 2 1 iter: 18 11:44:34 -6.90 -4.39 -548.028601 2 1 iter: 19 11:45:30 -6.92 -4.29 -548.028978 2 1 iter: 20 11:46:25 -7.19 -4.59 -548.028292 2 1 iter: 21 11:47:20 -7.51 -4.54 -548.028689 2 1 Converged after 21 iterations. Dipole moment: (-66.285287, -42.274575, -0.212976) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.734936 Potential: -610.599301 External: +0.000000 XC: -405.862240 Entropy (-ST): -1.680790 Local: +25.538310 -------------------------- Free energy: -548.869084 Extrapolated: -548.028689 Dipole-layer corrected work functions: 5.688260, 6.334410 eV Fermi level: -6.01134 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.15585 0.53950 0 338 -6.09696 0.46791 0 339 -6.08577 0.45196 0 340 -6.02704 0.35945 1 337 -6.09795 0.46930 1 338 -6.02406 0.35451 1 339 -6.00360 0.32045 1 340 -5.97959 0.28087 No gap Forces in eV/Ang: 0 O 0.00063 0.01392 -0.35031 1 O -0.00046 -0.00622 0.47664 2 O -0.45494 0.00008 -0.65928 3 O 0.45508 0.00008 -0.65916 4 O 0.00443 -0.01238 0.01292 5 O 0.00637 -0.02193 0.17215 6 O -0.04000 -0.00007 -0.03779 7 O 0.03929 -0.00039 -0.03807 8 O -0.00628 0.00082 -0.00088 9 O 0.00739 0.00853 0.02919 10 O 0.01174 -0.00082 -0.02802 11 O -0.00877 -0.00309 -0.02902 12 O -0.01830 0.02443 -0.03952 13 O 0.03654 0.00603 -0.02232 14 O 0.00075 -0.01967 -0.34965 15 O 0.00006 0.00844 0.47232 16 O -0.45561 -0.00047 -0.65767 17 O 0.45561 -0.00051 -0.65812 18 O 0.00952 0.01175 0.01244 19 O 0.00614 -0.00223 0.17634 20 O -0.03810 -0.00495 -0.03196 21 O 0.03828 -0.00359 -0.03153 22 O 0.00312 -0.00675 0.01434 23 O 0.00217 -0.00433 0.03410 24 O -0.03661 -0.01294 -0.00474 25 O 0.03712 0.00372 0.00513 26 O -0.01629 0.00561 -0.03727 27 O -0.08795 0.01648 -0.01289 28 O 0.05113 0.03352 0.04047 29 O -0.00037 -0.00052 -0.32726 30 O -0.00011 -0.00097 0.47511 31 O -0.45557 0.00032 -0.65783 32 O 0.45557 0.00029 -0.65834 33 O 0.00632 -0.00539 -0.01283 34 O 0.00661 -0.01063 0.46717 35 O -0.03541 -0.00120 -0.03668 36 O 0.03569 -0.00188 -0.03560 37 O -0.01874 -0.01394 -0.00224 38 O -0.01211 0.00453 0.03491 39 O -0.03440 0.01350 -0.01098 40 O 0.04016 -0.00699 0.00361 41 O -0.10319 -0.02022 -0.10584 42 O -0.04808 -0.01773 -0.01540 43 O -0.00384 -0.02370 0.00940 44 O 0.00004 0.00068 1.41145 45 O 0.00003 0.00109 1.40912 46 O 0.00092 0.00021 1.40933 47 Ru 0.00003 0.00331 1.61753 48 Ru -0.00003 0.00067 -2.37921 49 Ru 0.00069 0.00151 0.33938 50 Ru 0.00009 0.00437 -0.36348 51 Ru -0.00305 0.02063 0.02388 52 Ru -0.00128 0.01237 -0.00965 53 Ru -0.03187 -0.01730 -0.00825 54 Ti -0.02274 -0.01423 0.06264 55 Ru 0.00004 -0.00367 1.61660 56 Ru -0.00059 -0.00241 -2.36469 57 Ru -0.00145 -0.01855 0.35713 58 Ru -0.00398 0.08665 -0.28441 59 Ru -0.00574 -0.02040 0.02443 60 Ru 0.00226 -0.00699 -0.00923 61 Ru -0.02967 0.00426 -0.00954 62 Ru 0.00046 0.00017 1.60240 63 Ru -0.00061 0.00145 -2.37059 64 Ru 0.00282 0.00170 0.37341 65 Ru -0.00404 -0.08256 -0.28618 66 Ru -0.00138 -0.00209 0.01231 67 Ru 0.00522 -0.00643 -0.02387 68 Ru -0.01916 0.00543 0.00512 69 O 0.00831 0.00470 -0.02409 70 O -0.00199 0.00289 0.00629 71 O -0.00011 0.01101 -0.00053 72 O -0.02092 0.01551 0.02841 73 Ti -0.00288 -0.00619 -0.00463 74 Ti -0.01167 -0.00696 -0.00613 75 H -0.02519 -0.00023 0.03368 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198256 -0.001973 20.169371 ( 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 0.005459 -0.010774 23.375572 ( 0.0000, 0.0000, 0.0000) 9 O 3.204560 -0.004252 22.717193 ( 0.0000, 0.0000, 0.0000) 10 O 1.242329 1.549129 21.415219 ( 0.0000, 0.0000, 0.0000) 11 O 5.159391 1.549753 21.412633 ( 0.0000, 0.0000, 0.0000) 12 O 0.012839 -0.011603 25.881540 ( 0.0000, 0.0000, 0.0000) 13 O 4.426978 1.547654 24.608550 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197282 3.103842 20.172313 ( 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 0.005981 3.108735 23.375147 ( 0.0000, 0.0000, 0.0000) 23 O 3.205837 3.102986 22.711967 ( 0.0000, 0.0000, 0.0000) 24 O 1.242284 4.657896 21.415617 ( 0.0000, 0.0000, 0.0000) 25 O 5.157692 4.655292 21.412108 ( 0.0000, 0.0000, 0.0000) 26 O 0.012090 3.113393 25.880696 ( 0.0000, 0.0000, 0.0000) 27 O 4.432306 4.663186 24.590739 ( 0.0000, 0.0000, 0.0000) 28 O 1.986914 4.657710 24.562729 ( 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 3.199103 6.215499 20.175735 ( 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 0.000947 6.217107 23.381753 ( 0.0000, 0.0000, 0.0000) 38 O 3.206060 6.212782 22.697457 ( 0.0000, 0.0000, 0.0000) 39 O 1.242763 7.768608 21.416116 ( 0.0000, 0.0000, 0.0000) 40 O 5.156684 7.772750 21.412496 ( 0.0000, 0.0000, 0.0000) 41 O 0.031308 6.209491 25.907950 ( 0.0000, 0.0000, 0.0000) 42 O 4.430355 7.761836 24.600687 ( 0.0000, 0.0000, 0.0000) 43 O 1.989570 7.769173 24.577719 ( 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 0.002954 -0.002891 21.399788 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201032 1.548025 21.451012 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207248 -0.004768 24.819954 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.008967 1.552936 24.853849 ( 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 0.003253 3.104173 21.400249 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199445 4.657552 21.441104 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206194 3.106139 24.804971 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.001217 6.214357 21.450248 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199155 7.772884 21.444359 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.208802 6.213606 24.790785 ( 0.0000, 0.0000, 0.0000) 69 O 3.165525 6.194329 26.491190 ( 0.0000, 0.0000, 0.0000) 70 O 3.192902 3.137475 26.500285 ( 0.0000, 0.0000, 0.0000) 71 O 3.193473 -0.034388 26.514496 ( 0.0000, 0.0000, 0.0000) 72 O 1.985349 1.546401 24.603096 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.011454 7.901306 24.678118 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.011184 4.530008 24.678215 ( 0.0000, 0.0000, 0.0000) 75 H 0.277859 6.206708 26.848141 ( 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 11:49:27 -3.23 +inf -548.017589 3 1 iter: 2 11:50:23 -3.84 -3.39 -548.110895 3 1 iter: 3 11:51:18 -4.13 -2.87 -548.065535 3 1 iter: 4 11:52:14 -4.58 -2.71 -548.033291 3 1 iter: 5 11:53:09 -5.10 -3.78 -548.033362 2 1 iter: 6 11:54:05 -5.33 -3.77 -548.025412 3 1 iter: 7 11:55:00 -5.05 -3.73 -548.041216 3 1 iter: 8 11:55:56 -5.34 -3.50 -548.033332 3 1 iter: 9 11:56:51 -5.53 -3.86 -548.026907 3 1 iter: 10 11:57:47 -6.08 -3.79 -548.027989 2 1 iter: 11 11:58:42 -6.34 -4.15 -548.029234 2 1 iter: 12 11:59:38 -6.58 -4.23 -548.028970 2 1 iter: 13 12:00:33 -6.79 -4.17 -548.030514 2 1 iter: 14 12:01:29 -6.96 -4.45 -548.030584 2 1 iter: 15 12:02:24 -7.43 -4.76 -548.030629 2 1 Converged after 15 iterations. Dipole moment: (-65.823358, -42.199761, -0.212730) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.599915 Potential: -610.490841 External: +0.000000 XC: -405.832488 Entropy (-ST): -1.679928 Local: +25.532748 -------------------------- Free energy: -548.870593 Extrapolated: -548.030629 Dipole-layer corrected work functions: 5.687398, 6.332802 eV Fermi level: -6.01010 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.15480 0.53969 0 338 -6.09504 0.46696 0 339 -6.08509 0.45277 0 340 -6.02563 0.35917 1 337 -6.09731 0.47012 1 338 -6.02318 0.35510 1 339 -6.00245 0.32058 1 340 -5.97840 0.28094 No gap Forces in eV/Ang: 0 O 0.00082 0.01377 -0.34929 1 O -0.00074 -0.00634 0.47634 2 O -0.45460 -0.00003 -0.65823 3 O 0.45466 -0.00006 -0.65816 4 O 0.00216 -0.01412 0.00799 5 O 0.00873 -0.02360 0.17619 6 O -0.03990 -0.00037 -0.03742 7 O 0.03955 -0.00096 -0.03507 8 O -0.00643 0.00347 -0.00036 9 O 0.00784 0.01209 0.02228 10 O 0.01057 0.00059 -0.01541 11 O -0.00705 -0.00197 -0.01628 12 O -0.02254 0.02603 -0.03151 13 O 0.02768 0.00030 -0.02082 14 O 0.00089 -0.01983 -0.34855 15 O -0.00010 0.00838 0.47242 16 O -0.45517 -0.00028 -0.65665 17 O 0.45512 -0.00033 -0.65710 18 O 0.00940 0.01254 0.00756 19 O 0.00875 -0.00243 0.18171 20 O -0.03822 -0.00546 -0.03113 21 O 0.03842 -0.00424 -0.02894 22 O 0.00402 -0.01212 0.01820 23 O 0.00139 -0.00212 0.02491 24 O -0.03138 -0.01490 -0.00846 25 O 0.02949 0.00649 0.00626 26 O -0.01842 0.00516 -0.03146 27 O -0.05639 0.01891 -0.00648 28 O 0.04436 0.02449 0.03748 29 O -0.00008 -0.00062 -0.32632 30 O -0.00030 -0.00086 0.47426 31 O -0.45512 0.00026 -0.65682 32 O 0.45506 0.00025 -0.65736 33 O 0.00680 -0.00527 -0.01082 34 O 0.00884 -0.01089 0.47100 35 O -0.03529 -0.00110 -0.03617 36 O 0.03570 -0.00133 -0.03300 37 O -0.02873 -0.01551 -0.01907 38 O -0.00823 0.00665 0.02235 39 O -0.03033 0.01486 -0.01738 40 O 0.03332 -0.01115 0.00163 41 O 0.01268 -0.01597 -0.02331 42 O -0.04000 -0.01772 -0.00852 43 O 0.01701 -0.01626 -0.01006 44 O 0.00008 0.00071 1.41364 45 O 0.00001 0.00101 1.41134 46 O 0.00077 0.00046 1.41131 47 Ru 0.00008 0.00307 1.61802 48 Ru 0.00015 0.00054 -2.37417 49 Ru 0.00165 0.00187 0.34344 50 Ru -0.00066 0.00481 -0.35826 51 Ru -0.00356 0.01945 0.01121 52 Ru 0.00147 0.00834 -0.01614 53 Ru -0.02614 -0.02445 0.02057 54 Ti -0.02440 -0.01267 0.04646 55 Ru 0.00009 -0.00363 1.61705 56 Ru -0.00037 -0.00196 -2.35998 57 Ru -0.00095 -0.02002 0.36149 58 Ru -0.00443 0.08571 -0.28007 59 Ru -0.00680 -0.02138 0.00918 60 Ru 0.00000 0.00263 -0.00189 61 Ru -0.01999 0.01130 0.02073 62 Ru 0.00049 0.00033 1.60286 63 Ru -0.00041 0.00119 -2.36597 64 Ru 0.00299 0.00154 0.37196 65 Ru -0.00442 -0.08159 -0.28213 66 Ru -0.00094 -0.00085 0.02075 67 Ru 0.00391 -0.00838 -0.01441 68 Ru -0.02479 0.00585 0.02840 69 O -0.00215 0.00606 -0.02814 70 O -0.00483 -0.00156 -0.01994 71 O -0.00046 0.01574 -0.02259 72 O -0.02682 0.01690 0.04260 73 Ti -0.00268 -0.02193 0.00152 74 Ti -0.00387 0.00296 -0.00504 75 H -0.06695 0.00359 -0.05790 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199348 -0.002252 20.169900 ( 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 0.004340 -0.011509 23.375914 ( 0.0000, 0.0000, 0.0000) 9 O 3.204444 -0.005080 22.717723 ( 0.0000, 0.0000, 0.0000) 10 O 1.242393 1.548655 21.414092 ( 0.0000, 0.0000, 0.0000) 11 O 5.159867 1.549466 21.411153 ( 0.0000, 0.0000, 0.0000) 12 O 0.012075 -0.011251 25.882090 ( 0.0000, 0.0000, 0.0000) 13 O 4.427642 1.548250 24.607590 ( 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 3.198085 3.103191 20.172932 ( 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 0.004859 3.109515 23.375942 ( 0.0000, 0.0000, 0.0000) 23 O 3.205242 3.102966 22.711899 ( 0.0000, 0.0000, 0.0000) 24 O 1.242331 4.657375 21.415851 ( 0.0000, 0.0000, 0.0000) 25 O 5.159075 4.655259 21.411439 ( 0.0000, 0.0000, 0.0000) 26 O 0.010815 3.113998 25.881864 ( 0.0000, 0.0000, 0.0000) 27 O 4.429161 4.662978 24.587833 ( 0.0000, 0.0000, 0.0000) 28 O 1.985394 4.658054 24.566145 ( 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 3.199891 6.215098 20.175257 ( 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 0.002236 6.217236 23.382009 ( 0.0000, 0.0000, 0.0000) 38 O 3.204621 6.212358 22.697342 ( 0.0000, 0.0000, 0.0000) 39 O 1.242853 7.768509 21.416329 ( 0.0000, 0.0000, 0.0000) 40 O 5.157910 7.772229 21.412078 ( 0.0000, 0.0000, 0.0000) 41 O 0.026477 6.208667 25.905156 ( 0.0000, 0.0000, 0.0000) 42 O 4.428391 7.761675 24.598549 ( 0.0000, 0.0000, 0.0000) 43 O 1.987868 7.768927 24.580224 ( 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 0.003309 -0.002901 21.400471 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201238 1.547700 21.450839 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206237 -0.004578 24.818462 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.008191 1.553183 24.856739 ( 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 0.003669 3.103661 21.401191 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200307 4.656940 21.440313 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204515 3.106045 24.804051 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002022 6.214116 21.450513 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199980 7.772478 21.443476 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.206790 6.213771 24.789928 ( 0.0000, 0.0000, 0.0000) 69 O 3.169272 6.194258 26.490129 ( 0.0000, 0.0000, 0.0000) 70 O 3.194840 3.137979 26.499355 ( 0.0000, 0.0000, 0.0000) 71 O 3.194336 -0.034800 26.513113 ( 0.0000, 0.0000, 0.0000) 72 O 1.984282 1.546503 24.599906 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.010091 7.902066 24.677664 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.008844 4.529764 24.678390 ( 0.0000, 0.0000, 0.0000) 75 H 0.239094 6.206069 26.857984 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:04:32 -2.80 +inf -548.512813 3 1 iter: 2 12:05:28 -1.62 -2.17 -601.660685 3 1 iter: 3 12:06:23 -1.99 -1.29 -549.874099 36 1 iter: 4 12:07:19 -2.49 -2.08 -548.491693 3 1 iter: 5 12:08:14 -2.97 -2.53 -548.380339 4 1 iter: 6 12:09:10 -2.95 -2.50 -548.045474 3 1 iter: 7 12:10:05 -3.38 -3.36 -548.024779 3 1 iter: 8 12:11:00 -4.03 -3.20 -548.072416 3 1 iter: 9 12:11:56 -4.16 -3.01 -548.035990 3 1 iter: 10 12:12:51 -4.39 -3.63 -548.046239 3 1 iter: 11 12:13:47 -4.66 -3.26 -548.048661 3 1 iter: 12 12:14:42 -4.81 -3.17 -548.040590 3 1 iter: 13 12:15:38 -5.02 -3.49 -548.036114 3 1 iter: 14 12:16:33 -5.07 -3.51 -548.028558 3 1 iter: 15 12:17:29 -5.60 -3.75 -548.031693 2 1 iter: 16 12:18:24 -5.52 -4.16 -548.028314 3 1 iter: 17 12:19:20 -5.75 -3.86 -548.031325 2 1 iter: 18 12:20:15 -6.09 -4.41 -548.032855 2 1 iter: 19 12:21:10 -6.32 -4.22 -548.032056 2 1 iter: 20 12:22:06 -6.54 -4.06 -548.030656 2 1 iter: 21 12:23:02 -6.82 -4.20 -548.031318 2 1 iter: 22 12:23:57 -6.86 -4.67 -548.031724 2 1 iter: 23 12:24:53 -7.15 -4.45 -548.031164 2 1 iter: 24 12:25:48 -7.31 -4.62 -548.031642 2 1 iter: 25 12:26:43 -7.58 -4.93 -548.031311 2 1 Converged after 25 iterations. Dipole moment: (-65.472072, -42.045597, -0.208264) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.586801 Potential: -610.481160 External: +0.000000 XC: -405.820809 Entropy (-ST): -1.680174 Local: +25.523944 -------------------------- Free energy: -548.871398 Extrapolated: -548.031311 Dipole-layer corrected work functions: 5.687570, 6.319424 eV Fermi level: -6.00350 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.14904 0.54055 0 338 -6.08821 0.46664 0 339 -6.07846 0.45273 0 340 -6.01970 0.36029 1 337 -6.09061 0.46998 1 338 -6.01629 0.35463 1 339 -5.99554 0.32008 1 340 -5.97227 0.28171 No gap Forces in eV/Ang: 0 O 0.00088 0.01364 -0.34909 1 O -0.00111 -0.00628 0.47640 2 O -0.45494 0.00001 -0.65861 3 O 0.45491 -0.00003 -0.65864 4 O 0.00054 -0.01413 -0.00391 5 O 0.01061 -0.02525 0.17771 6 O -0.03984 -0.00066 -0.03809 7 O 0.04011 -0.00134 -0.03396 8 O -0.00349 0.00676 0.00224 9 O 0.00884 0.01753 0.01147 10 O 0.01388 0.00307 0.00487 11 O -0.01200 -0.00021 0.00455 12 O -0.02394 0.01964 -0.01758 13 O 0.00657 -0.00556 -0.00965 14 O 0.00093 -0.02004 -0.34828 15 O -0.00036 0.00842 0.47285 16 O -0.45541 -0.00029 -0.65708 17 O 0.45531 -0.00035 -0.65756 18 O 0.00930 0.01416 -0.00331 19 O 0.01103 -0.00305 0.18526 20 O -0.03822 -0.00618 -0.03145 21 O 0.03874 -0.00498 -0.02817 22 O 0.00582 -0.02017 0.01562 23 O 0.00261 0.00030 0.01934 24 O -0.01918 -0.01528 -0.00890 25 O 0.01206 0.00718 0.01037 26 O -0.01934 0.00274 -0.02151 27 O -0.01145 0.01420 -0.00601 28 O 0.02960 0.01814 0.01111 29 O 0.00016 -0.00088 -0.32636 30 O -0.00061 -0.00101 0.47372 31 O -0.45538 0.00024 -0.65727 32 O 0.45527 0.00023 -0.65785 33 O 0.00680 -0.00442 -0.01260 34 O 0.01049 -0.01165 0.47010 35 O -0.03521 -0.00107 -0.03673 36 O 0.03604 -0.00112 -0.03229 37 O -0.03370 -0.01700 -0.01801 38 O -0.00234 0.00849 0.01248 39 O -0.01976 0.01557 -0.01868 40 O 0.01695 -0.01200 0.00160 41 O 0.06235 -0.00752 0.21092 42 O -0.01372 -0.01190 0.00689 43 O 0.03296 -0.01161 -0.04073 44 O 0.00013 0.00118 1.41225 45 O -0.00000 0.00082 1.40987 46 O 0.00065 0.00046 1.40964 47 Ru 0.00012 0.00309 1.61878 48 Ru 0.00040 0.00075 -2.37428 49 Ru 0.00400 0.00222 0.34304 50 Ru -0.00239 0.00574 -0.35587 51 Ru -0.00630 0.01199 -0.01095 52 Ru 0.00541 0.00544 -0.01858 53 Ru -0.01087 -0.02260 0.00445 54 Ti -0.03175 -0.00790 0.01867 55 Ru 0.00015 -0.00358 1.61780 56 Ru -0.00008 -0.00164 -2.36018 57 Ru 0.00076 -0.02197 0.36056 58 Ru -0.00565 0.08467 -0.27850 59 Ru -0.00945 -0.01445 -0.01242 60 Ru -0.00142 0.00967 0.00739 61 Ru 0.00123 0.01752 0.00876 62 Ru 0.00049 0.00022 1.60377 63 Ru -0.00014 0.00069 -2.36603 64 Ru 0.00450 0.00119 0.36650 65 Ru -0.00568 -0.08064 -0.28101 66 Ru 0.00182 0.00002 0.01533 67 Ru 0.00284 -0.00947 -0.00293 68 Ru -0.01415 0.00144 0.02186 69 O 0.00222 0.00155 -0.00693 70 O -0.00275 -0.01037 -0.01113 71 O 0.00152 0.02473 -0.01841 72 O -0.02042 0.01565 0.05831 73 Ti -0.00937 -0.03370 -0.00276 74 Ti -0.00226 0.01007 -0.01060 75 H -0.07741 0.00165 -0.27615 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.199644 -0.002432 20.170244 ( 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 0.003604 -0.011586 23.376209 ( 0.0000, 0.0000, 0.0000) 9 O 3.204223 -0.004971 22.718043 ( 0.0000, 0.0000, 0.0000) 10 O 1.242432 1.548727 21.414063 ( 0.0000, 0.0000, 0.0000) 11 O 5.159674 1.549516 21.411129 ( 0.0000, 0.0000, 0.0000) 12 O 0.010822 -0.011250 25.881783 ( 0.0000, 0.0000, 0.0000) 13 O 4.427382 1.548574 24.607755 ( 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 3.198442 3.103309 20.173160 ( 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 0.004126 3.109533 23.376701 ( 0.0000, 0.0000, 0.0000) 23 O 3.204706 3.103195 22.712397 ( 0.0000, 0.0000, 0.0000) 24 O 1.241977 4.657139 21.415723 ( 0.0000, 0.0000, 0.0000) 25 O 5.159348 4.655487 21.411437 ( 0.0000, 0.0000, 0.0000) 26 O 0.009380 3.114415 25.881877 ( 0.0000, 0.0000, 0.0000) 27 O 4.427892 4.663184 24.587581 ( 0.0000, 0.0000, 0.0000) 28 O 1.984827 4.658216 24.567749 ( 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 3.200012 6.214971 20.175125 ( 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 0.001800 6.217112 23.381251 ( 0.0000, 0.0000, 0.0000) 38 O 3.203675 6.212490 22.698325 ( 0.0000, 0.0000, 0.0000) 39 O 1.242501 7.768768 21.416020 ( 0.0000, 0.0000, 0.0000) 40 O 5.158226 7.771940 21.412007 ( 0.0000, 0.0000, 0.0000) 41 O 0.025853 6.208585 25.903486 ( 0.0000, 0.0000, 0.0000) 42 O 4.427336 7.761498 24.598394 ( 0.0000, 0.0000, 0.0000) 43 O 1.987227 7.768983 24.581090 ( 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 0.003160 -0.002692 21.401027 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201247 1.547934 21.450728 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205357 -0.004639 24.818537 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.007045 1.553049 24.857535 ( 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 0.003479 3.103477 21.401838 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200303 4.657052 21.440657 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203621 3.106207 24.805056 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002092 6.214127 21.450210 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200040 7.772149 21.443529 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205746 6.213934 24.790574 ( 0.0000, 0.0000, 0.0000) 69 O 3.170160 6.194688 26.490778 ( 0.0000, 0.0000, 0.0000) 70 O 3.195295 3.138104 26.500164 ( 0.0000, 0.0000, 0.0000) 71 O 3.194474 -0.034484 26.512848 ( 0.0000, 0.0000, 0.0000) 72 O 1.983268 1.546918 24.600300 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.008974 7.901128 24.677681 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007434 4.530218 24.678675 ( 0.0000, 0.0000, 0.0000) 75 H 0.246406 6.206207 26.850858 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:28:50 -3.70 +inf -548.072088 3 1 iter: 2 12:29:46 -2.89 -2.76 -551.268924 3 1 iter: 3 12:30:42 -3.11 -1.87 -548.051831 3 1 iter: 4 12:31:37 -3.90 -3.12 -548.038649 3 1 iter: 5 12:32:33 -4.26 -3.60 -548.025066 3 1 iter: 6 12:33:28 -4.94 -3.49 -548.031154 3 1 iter: 7 12:34:24 -5.48 -3.78 -548.034431 2 1 iter: 8 12:35:19 -5.40 -4.00 -548.034315 2 1 iter: 9 12:36:15 -5.74 -4.04 -548.031898 2 1 iter: 10 12:37:10 -5.91 -4.10 -548.034474 2 1 iter: 11 12:38:05 -6.19 -3.92 -548.032466 2 1 iter: 12 12:39:01 -6.15 -4.37 -548.031295 2 1 iter: 13 12:39:56 -6.66 -4.51 -548.031709 2 1 iter: 14 12:40:51 -6.79 -4.46 -548.032374 2 1 iter: 15 12:41:47 -7.21 -4.71 -548.032102 2 1 iter: 16 12:42:43 -7.60 -4.98 -548.032288 2 1 Converged after 16 iterations. Dipole moment: (-65.033627, -42.073649, -0.208316) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.821393 Potential: -610.664868 External: +0.000000 XC: -405.876573 Entropy (-ST): -1.680080 Local: +25.527800 -------------------------- Free energy: -548.872328 Extrapolated: -548.032288 Dipole-layer corrected work functions: 5.687900, 6.319914 eV Fermi level: -6.00391 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.14967 0.54078 0 338 -6.08859 0.46660 0 339 -6.07867 0.45244 0 340 -6.02019 0.36041 1 337 -6.09080 0.46968 1 338 -6.01660 0.35446 1 339 -5.99577 0.31978 1 340 -5.97283 0.28195 No gap Forces in eV/Ang: 0 O 0.00100 0.01373 -0.35064 1 O -0.00118 -0.00631 0.47528 2 O -0.45554 0.00005 -0.65831 3 O 0.45545 0.00001 -0.65834 4 O 0.00065 -0.01276 -0.00366 5 O 0.01026 -0.02403 0.18040 6 O -0.04008 -0.00081 -0.03899 7 O 0.04060 -0.00147 -0.03384 8 O -0.00202 0.00140 0.00181 9 O 0.00720 0.01687 0.00568 10 O 0.01197 0.00250 0.00840 11 O -0.01196 -0.00021 0.00836 12 O -0.01827 0.00913 -0.01024 13 O -0.00722 -0.00765 -0.01013 14 O 0.00105 -0.01993 -0.34995 15 O -0.00049 0.00835 0.47218 16 O -0.45596 -0.00020 -0.65679 17 O 0.45583 -0.00027 -0.65728 18 O 0.00858 0.01480 -0.00372 19 O 0.01067 -0.00401 0.18881 20 O -0.03813 -0.00626 -0.03292 21 O 0.03872 -0.00517 -0.02893 22 O 0.00527 -0.01691 0.00709 23 O 0.00269 0.00138 0.01370 24 O -0.01188 -0.01346 -0.00645 25 O 0.00446 0.00461 0.01118 26 O -0.01307 0.00334 -0.01159 27 O -0.00346 0.01287 -0.00909 28 O 0.01583 0.01713 0.00830 29 O 0.00015 -0.00104 -0.32795 30 O -0.00066 -0.00102 0.47286 31 O -0.45592 0.00011 -0.65699 32 O 0.45579 0.00012 -0.65758 33 O 0.00591 -0.00391 -0.01041 34 O 0.01155 -0.01177 0.46572 35 O -0.03527 -0.00097 -0.03798 36 O 0.03616 -0.00096 -0.03292 37 O -0.03028 -0.01431 -0.00551 38 O 0.00258 0.00699 0.00823 39 O -0.01257 0.01414 -0.01501 40 O 0.00919 -0.00991 0.00189 41 O -0.02258 -0.00371 0.06795 42 O -0.00378 -0.00788 0.00657 43 O 0.02434 -0.01280 -0.04347 44 O 0.00012 0.00112 1.41083 45 O -0.00001 0.00096 1.40857 46 O 0.00059 0.00040 1.40842 47 Ru 0.00013 0.00294 1.61878 48 Ru 0.00052 0.00084 -2.37643 49 Ru 0.00416 0.00150 0.34380 50 Ru -0.00255 0.00568 -0.35509 51 Ru -0.00381 0.00840 -0.01992 52 Ru 0.00380 0.00278 -0.01053 53 Ru -0.00665 -0.01149 -0.01298 54 Ti -0.02044 -0.00269 0.00783 55 Ru 0.00016 -0.00335 1.61789 56 Ru 0.00001 -0.00156 -2.36327 57 Ru 0.00114 -0.02067 0.36012 58 Ru -0.00579 0.08359 -0.27897 59 Ru -0.00617 -0.01016 -0.01954 60 Ru -0.00188 0.00988 0.00963 61 Ru 0.00407 0.01347 -0.00141 62 Ru 0.00051 0.00012 1.60373 63 Ru -0.00006 0.00057 -2.36861 64 Ru 0.00456 0.00072 0.36387 65 Ru -0.00582 -0.07963 -0.28163 66 Ru 0.00204 -0.00079 0.01052 67 Ru 0.00146 -0.00455 0.00202 68 Ru -0.00990 -0.00438 0.01617 69 O -0.00076 0.00354 0.00266 70 O -0.00352 -0.01191 -0.00754 71 O -0.00033 0.02392 -0.00422 72 O -0.01863 0.01269 0.06191 73 Ti -0.00574 -0.01734 -0.01697 74 Ti 0.00592 -0.00336 -0.02497 75 H -0.03547 0.00145 -0.10562 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200135 -0.002861 20.170520 ( 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 0.002644 -0.011664 23.376370 ( 0.0000, 0.0000, 0.0000) 9 O 3.204165 -0.004560 22.718193 ( 0.0000, 0.0000, 0.0000) 10 O 1.242771 1.548812 21.414447 ( 0.0000, 0.0000, 0.0000) 11 O 5.159210 1.549549 21.411448 ( 0.0000, 0.0000, 0.0000) 12 O 0.009066 -0.010975 25.881381 ( 0.0000, 0.0000, 0.0000) 13 O 4.426773 1.548828 24.607786 ( 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 3.199087 3.103606 20.173257 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O 0.003202 3.109148 23.377480 ( 0.0000, 0.0000, 0.0000) 23 O 3.204164 3.103362 22.712878 ( 0.0000, 0.0000, 0.0000) 24 O 1.241502 4.656564 21.415540 ( 0.0000, 0.0000, 0.0000) 25 O 5.159757 4.655812 21.411676 ( 0.0000, 0.0000, 0.0000) 26 O 0.007389 3.114658 25.881823 ( 0.0000, 0.0000, 0.0000) 27 O 4.426280 4.663515 24.586652 ( 0.0000, 0.0000, 0.0000) 28 O 1.984410 4.658617 24.568943 ( 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 3.200373 6.214736 20.174770 ( 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 0.001239 6.216791 23.380569 ( 0.0000, 0.0000, 0.0000) 38 O 3.202562 6.212704 22.699433 ( 0.0000, 0.0000, 0.0000) 39 O 1.242042 7.769282 21.415502 ( 0.0000, 0.0000, 0.0000) 40 O 5.158719 7.771373 21.412047 ( 0.0000, 0.0000, 0.0000) 41 O 0.023264 6.208430 25.901682 ( 0.0000, 0.0000, 0.0000) 42 O 4.426086 7.761130 24.598071 ( 0.0000, 0.0000, 0.0000) 43 O 1.986845 7.768974 24.580975 ( 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 0.002991 -0.002343 21.400880 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201362 1.548210 21.450567 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204287 -0.004751 24.817996 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.005499 1.552895 24.858815 ( 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 0.003237 3.103075 21.401877 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200355 4.657304 21.441132 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202589 3.106566 24.805874 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002332 6.214088 21.450142 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200213 7.771664 21.443569 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204496 6.213989 24.791554 ( 0.0000, 0.0000, 0.0000) 69 O 3.171566 6.195113 26.491686 ( 0.0000, 0.0000, 0.0000) 70 O 3.196024 3.137984 26.500912 ( 0.0000, 0.0000, 0.0000) 71 O 3.194716 -0.033639 26.512403 ( 0.0000, 0.0000, 0.0000) 72 O 1.981868 1.547549 24.601556 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007678 7.900546 24.676584 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005907 4.530042 24.677760 ( 0.0000, 0.0000, 0.0000) 75 H 0.248331 6.206276 26.845071 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:44:50 -3.70 +inf -548.032574 3 1 iter: 2 12:45:45 -4.16 -3.49 -548.168807 3 1 iter: 3 12:46:41 -4.47 -2.59 -548.030827 3 1 iter: 4 12:47:36 -5.16 -3.93 -548.032574 2 1 iter: 5 12:48:32 -5.52 -3.79 -548.030432 3 1 iter: 6 12:49:27 -5.72 -3.86 -548.033746 2 1 iter: 7 12:50:23 -5.95 -4.20 -548.032975 2 1 iter: 8 12:51:18 -6.25 -4.32 -548.031955 2 1 iter: 9 12:52:13 -6.35 -4.08 -548.034204 2 1 iter: 10 12:53:09 -6.56 -4.04 -548.033862 2 1 iter: 11 12:54:04 -6.69 -4.37 -548.033498 2 1 iter: 12 12:55:00 -6.89 -4.20 -548.033128 2 1 iter: 13 12:55:55 -6.91 -4.74 -548.033458 2 1 iter: 14 12:56:51 -7.05 -4.37 -548.032764 2 1 iter: 15 12:57:46 -7.62 -4.78 -548.032966 2 1 Converged after 15 iterations. Dipole moment: (-64.406807, -42.179427, -0.209198) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.027311 Potential: -610.821696 External: +0.000000 XC: -405.925674 Entropy (-ST): -1.679737 Local: +25.526962 -------------------------- Free energy: -548.872834 Extrapolated: -548.032966 Dipole-layer corrected work functions: 5.687899, 6.322587 eV Fermi level: -6.00524 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.15122 0.54100 0 338 -6.08995 0.46664 0 339 -6.08008 0.45254 0 340 -6.02147 0.36032 1 337 -6.09218 0.46974 1 338 -6.01800 0.35457 1 339 -5.99715 0.31984 1 340 -5.97429 0.28215 No gap Forces in eV/Ang: 0 O 0.00112 0.01378 -0.35056 1 O -0.00133 -0.00637 0.47537 2 O -0.45540 0.00003 -0.65851 3 O 0.45523 -0.00000 -0.65859 4 O 0.00034 -0.00830 -0.00236 5 O 0.00939 -0.02076 0.17844 6 O -0.04020 -0.00111 -0.03885 7 O 0.04122 -0.00164 -0.03217 8 O 0.00064 -0.00123 -0.00438 9 O 0.00286 0.01243 0.00016 10 O 0.00814 0.00128 0.00466 11 O -0.00991 -0.00033 0.00510 12 O -0.01045 -0.01000 -0.00183 13 O -0.02216 -0.00653 -0.01172 14 O 0.00118 -0.01972 -0.35002 15 O -0.00077 0.00814 0.47280 16 O -0.45582 -0.00019 -0.65698 17 O 0.45565 -0.00028 -0.65752 18 O 0.00733 0.01431 -0.00342 19 O 0.00981 -0.00676 0.18864 20 O -0.03762 -0.00649 -0.03451 21 O 0.03845 -0.00550 -0.02929 22 O 0.00505 -0.01367 -0.00847 23 O 0.00182 0.00239 0.00757 24 O -0.00042 -0.00783 -0.00448 25 O -0.00521 0.00039 0.00839 26 O -0.00566 0.01066 0.00011 27 O 0.00257 0.01149 -0.01281 28 O -0.00147 0.01241 0.00572 29 O 0.00011 -0.00127 -0.32761 30 O -0.00083 -0.00100 0.47348 31 O -0.45578 0.00014 -0.65720 32 O 0.45562 0.00017 -0.65781 33 O 0.00321 -0.00225 -0.00686 34 O 0.01325 -0.01231 0.46259 35 O -0.03501 -0.00075 -0.03910 36 O 0.03613 -0.00079 -0.03307 37 O -0.02591 -0.01004 0.00639 38 O 0.00746 0.00578 0.00106 39 O -0.00182 0.00922 -0.01073 40 O -0.00088 -0.00618 -0.00095 41 O -0.02946 0.00212 -0.04438 42 O 0.00536 -0.00336 0.00779 43 O 0.00726 -0.01355 -0.03901 44 O 0.00010 0.00123 1.41149 45 O -0.00004 0.00086 1.40937 46 O 0.00050 0.00045 1.40942 47 Ru 0.00015 0.00290 1.61864 48 Ru 0.00078 0.00082 -2.37554 49 Ru 0.00459 0.00061 0.34552 50 Ru -0.00306 0.00564 -0.35559 51 Ru -0.00172 0.00492 -0.01407 52 Ru 0.00153 0.00124 -0.00432 53 Ru -0.00173 -0.00223 -0.01028 54 Ti -0.00651 0.00211 -0.00874 55 Ru 0.00018 -0.00329 1.61787 56 Ru 0.00019 -0.00184 -2.36315 57 Ru 0.00204 -0.01908 0.36068 58 Ru -0.00613 0.08387 -0.27898 59 Ru -0.00271 -0.00586 -0.01363 60 Ru -0.00180 0.00688 0.00872 61 Ru 0.00613 0.00606 -0.00462 62 Ru 0.00053 0.00009 1.60352 63 Ru 0.00010 0.00095 -2.36796 64 Ru 0.00503 0.00019 0.36133 65 Ru -0.00621 -0.07998 -0.28207 66 Ru 0.00071 -0.00175 -0.00150 67 Ru -0.00057 0.00175 0.00530 68 Ru 0.00002 -0.00526 0.00983 69 O -0.00633 0.00559 0.01328 70 O -0.00342 -0.01012 -0.01028 71 O -0.00312 0.01890 -0.00908 72 O -0.01624 0.00846 0.06006 73 Ti -0.00168 -0.00710 -0.01037 74 Ti 0.01306 -0.00901 -0.01885 75 H -0.00992 0.00208 0.03648 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200293 -0.003303 20.170464 ( 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 0.002501 -0.011717 23.376311 ( 0.0000, 0.0000, 0.0000) 9 O 3.204460 -0.004002 22.718307 ( 0.0000, 0.0000, 0.0000) 10 O 1.243268 1.548857 21.414611 ( 0.0000, 0.0000, 0.0000) 11 O 5.158766 1.549514 21.411558 ( 0.0000, 0.0000, 0.0000) 12 O 0.008377 -0.010910 25.880904 ( 0.0000, 0.0000, 0.0000) 13 O 4.426587 1.548654 24.607337 ( 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 3.199501 3.104086 20.173124 ( 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 0.003256 3.108554 23.377649 ( 0.0000, 0.0000, 0.0000) 23 O 3.204274 3.103293 22.713271 ( 0.0000, 0.0000, 0.0000) 24 O 1.241088 4.656076 21.415309 ( 0.0000, 0.0000, 0.0000) 25 O 5.160071 4.655960 21.412016 ( 0.0000, 0.0000, 0.0000) 26 O 0.006771 3.114976 25.881372 ( 0.0000, 0.0000, 0.0000) 27 O 4.425663 4.663948 24.585912 ( 0.0000, 0.0000, 0.0000) 28 O 1.985045 4.659203 24.568813 ( 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 3.200669 6.214572 20.174390 ( 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 0.000501 6.216312 23.380600 ( 0.0000, 0.0000, 0.0000) 38 O 3.202538 6.212928 22.699724 ( 0.0000, 0.0000, 0.0000) 39 O 1.241622 7.769724 21.414972 ( 0.0000, 0.0000, 0.0000) 40 O 5.159172 7.770960 21.412087 ( 0.0000, 0.0000, 0.0000) 41 O 0.021843 6.208208 25.901384 ( 0.0000, 0.0000, 0.0000) 42 O 4.425811 7.760771 24.598097 ( 0.0000, 0.0000, 0.0000) 43 O 1.987364 7.768566 24.579398 ( 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 0.002907 -0.001982 21.400500 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.201499 1.548354 21.450208 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203994 -0.005070 24.817409 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.004861 1.552792 24.859345 ( 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 0.003080 3.102621 21.401557 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200371 4.657490 21.441301 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202555 3.106875 24.805530 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.002451 6.214008 21.450247 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200330 7.771503 21.443445 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204400 6.213897 24.792016 ( 0.0000, 0.0000, 0.0000) 69 O 3.171944 6.195183 26.492017 ( 0.0000, 0.0000, 0.0000) 70 O 3.196124 3.137585 26.500597 ( 0.0000, 0.0000, 0.0000) 71 O 3.194751 -0.032782 26.511979 ( 0.0000, 0.0000, 0.0000) 72 O 1.981147 1.547978 24.603586 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007505 7.900119 24.675743 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005983 4.529807 24.676627 ( 0.0000, 0.0000, 0.0000) 75 H 0.242070 6.206219 26.845730 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:59:53 -4.06 +inf -548.032133 2 1 iter: 2 13:00:49 -4.49 -3.63 -548.107246 2 1 iter: 3 13:01:44 -4.70 -2.75 -548.030256 3 1 iter: 4 13:02:40 -5.57 -3.57 -548.033925 3 1 iter: 5 13:03:35 -6.15 -3.88 -548.033336 2 1 iter: 6 13:04:31 -6.24 -4.22 -548.032598 2 1 iter: 7 13:05:26 -6.11 -4.20 -548.034996 2 1 iter: 8 13:06:21 -6.23 -4.22 -548.035151 2 1 iter: 9 13:07:17 -6.89 -4.13 -548.033740 2 1 iter: 10 13:08:12 -6.76 -4.56 -548.033302 2 1 iter: 11 13:09:08 -6.96 -4.46 -548.033926 2 1 iter: 12 13:10:03 -7.12 -4.26 -548.033398 2 1 iter: 13 13:10:59 -7.52 -4.71 -548.033561 2 1 Converged after 13 iterations. Dipole moment: (-64.209776, -42.268124, -0.209286) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.085386 Potential: -610.858719 External: +0.000000 XC: -405.939721 Entropy (-ST): -1.679490 Local: +25.519238 -------------------------- Free energy: -548.873307 Extrapolated: -548.033561 Dipole-layer corrected work functions: 5.688153, 6.323108 eV Fermi level: -6.00563 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.15181 0.54121 0 338 -6.09049 0.46685 0 339 -6.08036 0.45239 0 340 -6.02198 0.36053 1 337 -6.09242 0.46954 1 338 -6.01834 0.35449 1 339 -5.99749 0.31977 1 340 -5.97478 0.28233 No gap Forces in eV/Ang: 0 O 0.00116 0.01341 -0.35069 1 O -0.00137 -0.00664 0.47474 2 O -0.45541 0.00003 -0.65892 3 O 0.45519 0.00001 -0.65904 4 O 0.00083 -0.00320 -0.00038 5 O 0.00850 -0.01818 0.17576 6 O -0.04021 -0.00121 -0.03830 7 O 0.04141 -0.00153 -0.03121 8 O 0.00145 -0.00269 -0.00897 9 O -0.00165 0.00736 -0.00491 10 O 0.00334 0.00035 0.00172 11 O -0.00679 -0.00016 0.00262 12 O -0.00615 -0.02257 0.00326 13 O -0.02512 -0.00376 -0.00830 14 O 0.00124 -0.01925 -0.35022 15 O -0.00101 0.00829 0.47232 16 O -0.45589 -0.00016 -0.65737 17 O 0.45571 -0.00025 -0.65796 18 O 0.00704 0.01106 -0.00177 19 O 0.00878 -0.00882 0.18667 20 O -0.03700 -0.00662 -0.03597 21 O 0.03800 -0.00559 -0.03011 22 O 0.00442 -0.00999 -0.01720 23 O -0.00009 0.00241 0.00026 24 O 0.00792 -0.00218 -0.00224 25 O -0.01072 -0.00291 0.00430 26 O -0.00399 0.01438 0.00820 27 O 0.01523 0.00660 -0.01382 28 O -0.02138 0.00665 0.00609 29 O 0.00007 -0.00137 -0.32785 30 O -0.00100 -0.00102 0.47310 31 O -0.45585 0.00010 -0.65760 32 O 0.45569 0.00014 -0.65823 33 O 0.00126 0.00001 -0.00175 34 O 0.01396 -0.01303 0.46256 35 O -0.03468 -0.00056 -0.03997 36 O 0.03590 -0.00092 -0.03365 37 O -0.01947 -0.00538 0.00893 38 O 0.00652 0.00444 -0.00652 39 O 0.00567 0.00345 -0.00589 40 O -0.00772 -0.00286 -0.00350 41 O -0.00304 0.00472 -0.04251 42 O 0.01326 0.00193 0.00849 43 O -0.01153 -0.00993 -0.02385 44 O 0.00005 0.00108 1.41068 45 O -0.00008 0.00101 1.40866 46 O 0.00049 0.00046 1.40884 47 Ru 0.00014 0.00265 1.61811 48 Ru 0.00100 0.00082 -2.37702 49 Ru 0.00498 -0.00018 0.34381 50 Ru -0.00326 0.00566 -0.35727 51 Ru -0.00020 -0.00026 -0.00477 52 Ru 0.00025 0.00205 0.00341 53 Ru 0.00019 0.00282 -0.00800 54 Ti -0.00115 0.00374 -0.01671 55 Ru 0.00017 -0.00301 1.61743 56 Ru 0.00032 -0.00182 -2.36516 57 Ru 0.00303 -0.01789 0.35878 58 Ru -0.00616 0.08467 -0.27874 59 Ru 0.00007 -0.00024 -0.00606 60 Ru -0.00168 0.00265 0.00902 61 Ru 0.00601 -0.00034 -0.00278 62 Ru 0.00051 0.00006 1.60300 63 Ru 0.00020 0.00098 -2.36974 64 Ru 0.00565 -0.00011 0.35843 65 Ru -0.00634 -0.08084 -0.28207 66 Ru -0.00091 -0.00184 -0.00908 67 Ru -0.00228 0.00480 0.00789 68 Ru 0.00304 -0.00131 0.00732 69 O -0.01324 0.00800 0.01861 70 O -0.00023 -0.00530 -0.00783 71 O -0.00453 0.01129 -0.01579 72 O -0.01123 0.00196 0.04596 73 Ti 0.00062 -0.00086 -0.00164 74 Ti 0.01219 -0.01007 -0.00812 75 H -0.01886 -0.00080 0.04914 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.200830 -0.004736 20.170141 ( 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 0.002458 -0.012201 23.376119 ( 0.0000, 0.0000, 0.0000) 9 O 3.205515 -0.002524 22.718725 ( 0.0000, 0.0000, 0.0000) 10 O 1.244923 1.548770 21.414530 ( 0.0000, 0.0000, 0.0000) 11 O 5.157604 1.549235 21.411194 ( 0.0000, 0.0000, 0.0000) 12 O 0.007007 -0.010739 25.879811 ( 0.0000, 0.0000, 0.0000) 13 O 4.426503 1.547986 24.605074 ( 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 3.200857 3.105507 20.172781 ( 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 0.004051 3.106984 23.377790 ( 0.0000, 0.0000, 0.0000) 23 O 3.204939 3.102941 22.714215 ( 0.0000, 0.0000, 0.0000) 24 O 1.240149 4.654552 21.414737 ( 0.0000, 0.0000, 0.0000) 25 O 5.161266 4.656195 21.412921 ( 0.0000, 0.0000, 0.0000) 26 O 0.005718 3.116155 25.880246 ( 0.0000, 0.0000, 0.0000) 27 O 4.424233 4.665086 24.582587 ( 0.0000, 0.0000, 0.0000) 28 O 1.986352 4.661244 24.568853 ( 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 3.201770 6.214046 20.173021 ( 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 -0.001564 6.214790 23.381731 ( 0.0000, 0.0000, 0.0000) 38 O 3.202987 6.213467 22.699547 ( 0.0000, 0.0000, 0.0000) 39 O 1.240615 7.770920 21.413545 ( 0.0000, 0.0000, 0.0000) 40 O 5.160771 7.769661 21.412061 ( 0.0000, 0.0000, 0.0000) 41 O 0.015791 6.207281 25.902207 ( 0.0000, 0.0000, 0.0000) 42 O 4.425505 7.759915 24.597731 ( 0.0000, 0.0000, 0.0000) 43 O 1.988412 7.766811 24.574731 ( 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 0.002863 -0.001048 21.399652 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202005 1.548533 21.448944 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203456 -0.006125 24.815053 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.003399 1.552692 24.860466 ( 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 0.002862 3.101166 21.400778 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200728 4.657778 21.441287 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202845 3.107741 24.803099 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003021 6.213646 21.450954 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200929 7.771229 21.442694 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204204 6.213614 24.792456 ( 0.0000, 0.0000, 0.0000) 69 O 3.173425 6.195093 26.491902 ( 0.0000, 0.0000, 0.0000) 70 O 3.196648 3.136277 26.498364 ( 0.0000, 0.0000, 0.0000) 71 O 3.195008 -0.030319 26.510046 ( 0.0000, 0.0000, 0.0000) 72 O 1.979273 1.549063 24.609249 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007417 7.898891 24.674193 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006802 4.529353 24.673978 ( 0.0000, 0.0000, 0.0000) 75 H 0.203247 6.205605 26.855341 ( 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 13:13:06 -2.82 +inf -548.136310 3 1 iter: 2 13:14:02 -2.70 -2.72 -554.056805 4 1 iter: 3 13:14:57 -2.86 -1.68 -548.098372 3 1 iter: 4 13:15:53 -3.56 -3.04 -548.112195 3 1 iter: 5 13:16:48 -4.37 -2.82 -548.064861 2 1 iter: 6 13:17:43 -4.69 -3.28 -548.037230 3 1 iter: 7 13:18:39 -5.34 -3.24 -548.036957 2 1 iter: 8 13:19:34 -5.08 -3.33 -548.043446 3 1 iter: 9 13:20:30 -4.92 -3.52 -548.054920 2 1 iter: 10 13:21:25 -4.94 -3.11 -548.037717 3 1 iter: 11 13:22:20 -4.74 -3.09 -548.041777 2 1 iter: 12 13:23:16 -4.97 -3.78 -548.029416 3 1 iter: 13 13:24:11 -5.37 -3.56 -548.036981 3 1 iter: 14 13:25:07 -5.93 -4.08 -548.034352 2 1 iter: 15 13:26:02 -5.97 -4.02 -548.036229 2 1 iter: 16 13:26:57 -6.15 -4.03 -548.036314 2 1 iter: 17 13:27:53 -6.28 -4.26 -548.035159 2 1 iter: 18 13:28:48 -6.63 -4.42 -548.035353 2 1 iter: 19 13:29:43 -6.80 -4.47 -548.035410 2 1 iter: 20 13:30:38 -6.98 -4.52 -548.035160 2 1 iter: 21 13:31:34 -7.13 -4.71 -548.035650 2 1 iter: 22 13:32:29 -7.39 -4.57 -548.035585 2 1 iter: 23 13:33:25 -7.88 -4.94 -548.035068 2 1 Converged after 23 iterations. Dipole moment: (-63.804838, -42.451769, -0.207740) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.145703 Potential: -610.901532 External: +0.000000 XC: -405.953993 Entropy (-ST): -1.677706 Local: +25.513607 -------------------------- Free energy: -548.873921 Extrapolated: -548.035068 Dipole-layer corrected work functions: 5.688214, 6.318480 eV Fermi level: -6.00335 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.15027 0.54196 0 338 -6.08847 0.46721 0 339 -6.07816 0.45252 0 340 -6.01991 0.36088 1 337 -6.09011 0.46950 1 338 -6.01612 0.35459 1 339 -5.99515 0.31967 1 340 -5.97290 0.28298 No gap Forces in eV/Ang: 0 O 0.00131 0.01249 -0.35033 1 O -0.00155 -0.00670 0.47421 2 O -0.45546 0.00001 -0.65872 3 O 0.45509 0.00000 -0.65901 4 O 0.00036 0.01156 0.00154 5 O 0.00775 -0.01428 0.16873 6 O -0.04012 -0.00123 -0.03765 7 O 0.04196 -0.00138 -0.02898 8 O 0.00031 -0.00893 -0.01590 9 O -0.01429 -0.00889 -0.02116 10 O -0.01144 -0.00264 -0.00172 11 O 0.00280 0.00059 0.00551 12 O -0.00205 -0.05068 0.01710 13 O -0.03755 0.00237 0.01325 14 O 0.00133 -0.01830 -0.35001 15 O -0.00182 0.00800 0.47192 16 O -0.45601 -0.00050 -0.65734 17 O 0.45581 -0.00061 -0.65809 18 O 0.00499 0.00121 -0.00317 19 O 0.00688 -0.01247 0.18103 20 O -0.03599 -0.00719 -0.03822 21 O 0.03757 -0.00637 -0.03045 22 O 0.00031 0.00396 -0.03150 23 O -0.00746 0.00350 -0.01896 24 O 0.02729 0.01294 0.00181 25 O -0.02655 -0.00914 -0.00612 26 O -0.00397 0.01456 0.02810 27 O 0.02773 -0.00507 -0.02126 28 O -0.06307 -0.02200 -0.00606 29 O 0.00000 -0.00157 -0.32650 30 O -0.00158 -0.00104 0.47263 31 O -0.45596 0.00047 -0.65759 32 O 0.45582 0.00054 -0.65830 33 O -0.00410 0.00653 0.01584 34 O 0.01550 -0.01480 0.46364 35 O -0.03410 -0.00021 -0.04107 36 O 0.03570 -0.00068 -0.03341 37 O 0.00194 0.01091 0.00150 38 O 0.00246 -0.00028 -0.02294 39 O 0.02214 -0.01003 0.00472 40 O -0.02721 0.00422 -0.00825 41 O 0.03242 0.01524 0.03512 42 O 0.02258 0.01549 0.00638 43 O -0.05292 0.00643 0.00900 44 O -0.00011 0.00158 1.41019 45 O -0.00021 0.00051 1.40835 46 O 0.00038 0.00051 1.40927 47 Ru 0.00017 0.00294 1.61842 48 Ru 0.00162 0.00069 -2.37802 49 Ru 0.00534 -0.00350 0.33928 50 Ru -0.00398 0.00563 -0.36288 51 Ru 0.00491 -0.02063 0.01196 52 Ru -0.00129 0.00121 0.02428 53 Ru 0.00845 0.02250 0.00177 54 Ti 0.01786 0.00643 -0.02822 55 Ru 0.00017 -0.00335 1.61788 56 Ru 0.00073 -0.00223 -2.36643 57 Ru 0.00608 -0.01345 0.35549 58 Ru -0.00663 0.08748 -0.27597 59 Ru 0.00807 0.01993 0.00718 60 Ru 0.00418 -0.00038 0.00827 61 Ru -0.00330 -0.01759 0.01228 62 Ru 0.00042 0.00010 1.60306 63 Ru 0.00052 0.00166 -2.37067 64 Ru 0.00866 -0.00122 0.35116 65 Ru -0.00691 -0.08333 -0.27927 66 Ru -0.01288 -0.00220 -0.03024 67 Ru -0.00327 0.00846 0.01433 68 Ru 0.03341 0.00328 0.00305 69 O -0.00048 0.00852 0.03559 70 O 0.00943 0.00357 -0.00266 71 O -0.00230 -0.00128 -0.03490 72 O 0.01801 -0.01501 -0.01434 73 Ti -0.01819 0.01543 0.01445 74 Ti -0.01002 -0.00763 0.01503 75 H -0.04507 0.00414 -0.03686 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.201884 -0.005524 20.170250 ( 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 0.001372 -0.012980 23.375995 ( 0.0000, 0.0000, 0.0000) 9 O 3.205672 -0.002210 22.718515 ( 0.0000, 0.0000, 0.0000) 10 O 1.245732 1.548505 21.414542 ( 0.0000, 0.0000, 0.0000) 11 O 5.157095 1.549010 21.410940 ( 0.0000, 0.0000, 0.0000) 12 O 0.005111 -0.011053 25.879896 ( 0.0000, 0.0000, 0.0000) 13 O 4.425458 1.548131 24.603841 ( 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 3.202253 3.105939 20.172776 ( 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 0.003281 3.106538 23.377987 ( 0.0000, 0.0000, 0.0000) 23 O 3.204540 3.102923 22.714164 ( 0.0000, 0.0000, 0.0000) 24 O 1.240242 4.653552 21.414606 ( 0.0000, 0.0000, 0.0000) 25 O 5.162025 4.656354 21.413129 ( 0.0000, 0.0000, 0.0000) 26 O 0.003510 3.117017 25.880859 ( 0.0000, 0.0000, 0.0000) 27 O 4.422135 4.665291 24.578503 ( 0.0000, 0.0000, 0.0000) 28 O 1.984429 4.661936 24.570315 ( 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 3.202793 6.213619 20.172209 ( 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 -0.001811 6.214281 23.382405 ( 0.0000, 0.0000, 0.0000) 38 O 3.202021 6.213577 22.699358 ( 0.0000, 0.0000, 0.0000) 39 O 1.240624 7.771461 21.412938 ( 0.0000, 0.0000, 0.0000) 40 O 5.161641 7.768540 21.411851 ( 0.0000, 0.0000, 0.0000) 41 O 0.007795 6.206777 25.901291 ( 0.0000, 0.0000, 0.0000) 42 O 4.424399 7.759770 24.596368 ( 0.0000, 0.0000, 0.0000) 43 O 1.986842 7.766187 24.573864 ( 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 0.003002 -0.000958 21.399634 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202410 1.548502 21.448450 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202429 -0.006175 24.812966 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.001934 1.552907 24.861714 ( 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 0.002987 3.100520 21.400960 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.201459 4.657806 21.441241 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201622 3.108200 24.802175 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003716 6.213324 21.450933 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201671 7.770813 21.442268 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202802 6.213516 24.792863 ( 0.0000, 0.0000, 0.0000) 69 O 3.176973 6.195192 26.492312 ( 0.0000, 0.0000, 0.0000) 70 O 3.198529 3.135818 26.497293 ( 0.0000, 0.0000, 0.0000) 71 O 3.195724 -0.028906 26.507731 ( 0.0000, 0.0000, 0.0000) 72 O 1.977601 1.549651 24.610501 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005736 7.898297 24.673492 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005143 4.529330 24.673225 ( 0.0000, 0.0000, 0.0000) 75 H 0.167201 6.205127 26.861205 ( 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 13:35:31 -2.93 +inf -548.159298 3 1 iter: 2 13:36:27 -2.59 -2.64 -556.816715 3 1 iter: 3 13:37:23 -2.77 -1.62 -548.110009 4 1 iter: 4 13:38:18 -3.42 -2.92 -548.111961 3 1 iter: 5 13:39:14 -4.17 -2.85 -548.076213 3 1 iter: 6 13:40:09 -4.60 -3.15 -548.041111 3 1 iter: 7 13:41:05 -5.23 -3.25 -548.039483 2 1 iter: 8 13:42:00 -4.99 -3.34 -548.041969 2 1 iter: 9 13:42:56 -4.85 -3.62 -548.045238 2 1 iter: 10 13:43:51 -4.81 -3.29 -548.034007 3 1 iter: 11 13:44:47 -4.87 -3.14 -548.040846 3 1 iter: 12 13:45:43 -5.32 -3.87 -548.036544 3 1 iter: 13 13:46:38 -5.77 -3.75 -548.035302 2 1 iter: 14 13:47:33 -6.13 -4.12 -548.034993 2 1 iter: 15 13:48:29 -6.28 -4.06 -548.036664 2 1 iter: 16 13:49:25 -6.56 -4.19 -548.035860 2 1 iter: 17 13:50:20 -6.59 -4.45 -548.036269 2 1 iter: 18 13:51:15 -6.84 -4.37 -548.035838 2 1 iter: 19 13:52:11 -6.71 -4.29 -548.036278 2 1 iter: 20 13:53:06 -6.86 -4.68 -548.036044 2 1 iter: 21 13:54:02 -7.09 -4.75 -548.036871 2 1 iter: 22 13:54:57 -7.75 -4.51 -548.036311 2 1 Converged after 22 iterations. Dipole moment: (-63.001238, -42.446129, -0.206145) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.105492 Potential: -610.867602 External: +0.000000 XC: -405.947274 Entropy (-ST): -1.676236 Local: +25.511191 -------------------------- Free energy: -548.874429 Extrapolated: -548.036311 Dipole-layer corrected work functions: 5.687964, 6.313390 eV Fermi level: -6.00068 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.14788 0.54224 0 338 -6.08586 0.46730 0 339 -6.07578 0.45293 0 340 -6.01684 0.36021 1 337 -6.08768 0.46984 1 338 -6.01368 0.35498 1 339 -5.99252 0.31974 1 340 -5.97043 0.28330 No gap Forces in eV/Ang: 0 O 0.00140 0.01175 -0.35013 1 O -0.00187 -0.00691 0.47337 2 O -0.45538 -0.00002 -0.65870 3 O 0.45487 -0.00003 -0.65915 4 O -0.00218 0.01964 0.00182 5 O 0.00797 -0.01256 0.16824 6 O -0.03984 -0.00161 -0.03779 7 O 0.04261 -0.00147 -0.02659 8 O 0.00208 -0.00485 -0.01751 9 O -0.01959 -0.01381 -0.02487 10 O -0.02043 -0.00387 -0.00078 11 O 0.01313 0.00046 0.00969 12 O 0.00036 -0.05301 0.01909 13 O -0.03356 0.00577 0.02141 14 O 0.00141 -0.01770 -0.34993 15 O -0.00248 0.00805 0.47143 16 O -0.45596 -0.00053 -0.65731 17 O 0.45570 -0.00064 -0.65820 18 O 0.00070 -0.00294 -0.00250 19 O 0.00723 -0.01508 0.18253 20 O -0.03490 -0.00765 -0.04067 21 O 0.03712 -0.00701 -0.03054 22 O -0.00052 0.00323 -0.03174 23 O -0.01036 0.00254 -0.02389 24 O 0.03385 0.02289 0.00540 25 O -0.03222 -0.01263 -0.00805 26 O -0.00489 0.00874 0.02819 27 O -0.00216 -0.01206 -0.02704 28 O -0.04485 -0.02626 -0.01364 29 O 0.00016 -0.00188 -0.32648 30 O -0.00203 -0.00109 0.47183 31 O -0.45591 0.00052 -0.65759 32 O 0.45573 0.00062 -0.65839 33 O -0.01136 0.01098 0.02673 34 O 0.01789 -0.01655 0.46329 35 O -0.03332 0.00008 -0.04283 36 O 0.03554 -0.00057 -0.03327 37 O 0.01006 0.01465 -0.01148 38 O 0.00314 -0.00099 -0.03052 39 O 0.02700 -0.01782 0.01153 40 O -0.03487 0.00891 -0.00683 41 O 0.05280 0.03377 0.11333 42 O 0.01414 0.01627 0.00666 43 O -0.03822 0.00782 0.01522 44 O -0.00013 0.00173 1.41147 45 O -0.00027 0.00038 1.40976 46 O 0.00026 0.00062 1.41086 47 Ru 0.00022 0.00277 1.61790 48 Ru 0.00209 0.00070 -2.37670 49 Ru 0.00692 -0.00479 0.33942 50 Ru -0.00562 0.00594 -0.36220 51 Ru 0.00439 -0.02333 0.01269 52 Ru -0.00183 0.00312 0.02746 53 Ru 0.00821 0.02152 -0.00080 54 Ti 0.02253 0.00299 -0.03381 55 Ru 0.00021 -0.00323 1.61748 56 Ru 0.00113 -0.00229 -2.36556 57 Ru 0.00875 -0.01217 0.35526 58 Ru -0.00760 0.08702 -0.27458 59 Ru 0.00893 0.02258 0.00495 60 Ru 0.00363 0.00015 0.00705 61 Ru -0.00324 -0.02114 0.01346 62 Ru 0.00041 0.00012 1.60265 63 Ru 0.00083 0.00180 -2.36956 64 Ru 0.01029 -0.00180 0.34661 65 Ru -0.00803 -0.08263 -0.27825 66 Ru -0.01421 -0.00194 -0.02880 67 Ru -0.00656 0.00791 0.01556 68 Ru 0.03197 0.00738 0.00845 69 O 0.00260 0.00496 0.03443 70 O 0.01568 0.00714 0.00418 71 O 0.00063 -0.00850 -0.02682 72 O 0.02432 -0.01689 -0.03691 73 Ti -0.01685 0.02113 0.02072 74 Ti -0.01208 -0.00643 0.02016 75 H -0.06604 0.00079 -0.13152 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203159 -0.006247 20.170394 ( 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 -0.000050 -0.013844 23.375936 ( 0.0000, 0.0000, 0.0000) 9 O 3.205637 -0.002077 22.718129 ( 0.0000, 0.0000, 0.0000) 10 O 1.246395 1.548172 21.414703 ( 0.0000, 0.0000, 0.0000) 11 O 5.156741 1.548769 21.410812 ( 0.0000, 0.0000, 0.0000) 12 O 0.002831 -0.011510 25.880168 ( 0.0000, 0.0000, 0.0000) 13 O 4.424103 1.548476 24.602680 ( 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 3.203819 3.106232 20.172781 ( 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 0.002108 3.106181 23.378309 ( 0.0000, 0.0000, 0.0000) 23 O 3.203852 3.102970 22.713887 ( 0.0000, 0.0000, 0.0000) 24 O 1.240594 4.652587 21.414582 ( 0.0000, 0.0000, 0.0000) 25 O 5.162743 4.656522 21.413260 ( 0.0000, 0.0000, 0.0000) 26 O 0.000724 3.117920 25.881809 ( 0.0000, 0.0000, 0.0000) 27 O 4.419343 4.665284 24.573731 ( 0.0000, 0.0000, 0.0000) 28 O 1.981884 4.662485 24.572272 ( 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 3.203885 6.213180 20.171451 ( 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 -0.001694 6.213896 23.382966 ( 0.0000, 0.0000, 0.0000) 38 O 3.200649 6.213631 22.699161 ( 0.0000, 0.0000, 0.0000) 39 O 1.240869 7.771900 21.412457 ( 0.0000, 0.0000, 0.0000) 40 O 5.162418 7.767306 21.411614 ( 0.0000, 0.0000, 0.0000) 41 O -0.001767 6.206441 25.900024 ( 0.0000, 0.0000, 0.0000) 42 O 4.422857 7.759752 24.594697 ( 0.0000, 0.0000, 0.0000) 43 O 1.984813 7.765691 24.573640 ( 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 0.003173 -0.001031 21.399791 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202848 1.548451 21.447975 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201147 -0.006053 24.810613 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.000245 1.553179 24.862957 ( 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 0.003180 3.099964 21.401348 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202332 4.657823 21.441197 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199969 3.108626 24.801419 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004547 6.212972 21.450815 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202505 7.770292 21.441873 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200880 6.213481 24.793352 ( 0.0000, 0.0000, 0.0000) 69 O 3.181429 6.195332 26.492847 ( 0.0000, 0.0000, 0.0000) 70 O 3.200977 3.135455 26.496377 ( 0.0000, 0.0000, 0.0000) 71 O 3.196648 -0.027515 26.505109 ( 0.0000, 0.0000, 0.0000) 72 O 1.975690 1.550250 24.611076 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003507 7.897723 24.672967 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002749 4.529415 24.672806 ( 0.0000, 0.0000, 0.0000) 75 H 0.127566 6.204566 26.866564 ( 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 13:57:05 -2.84 +inf -548.030931 3 1 iter: 2 13:58:01 -3.20 -3.01 -549.135711 3 1 iter: 3 13:58:56 -3.50 -2.11 -548.076413 3 1 iter: 4 13:59:51 -4.14 -3.16 -548.053790 3 1 iter: 5 14:00:47 -4.59 -3.32 -548.042992 3 1 iter: 6 14:01:43 -4.83 -3.53 -548.033261 3 1 iter: 7 14:02:38 -4.87 -3.64 -548.070951 3 1 iter: 8 14:03:33 -4.54 -3.16 -548.038430 3 1 iter: 9 14:04:29 -5.08 -3.92 -548.033958 3 1 iter: 10 14:05:24 -5.29 -3.78 -548.033797 3 1 iter: 11 14:06:20 -5.60 -3.55 -548.037235 2 1 iter: 12 14:07:15 -5.93 -4.27 -548.035473 2 1 iter: 13 14:08:11 -6.29 -4.10 -548.036321 2 1 iter: 14 14:09:06 -6.46 -4.46 -548.036781 2 1 iter: 15 14:10:02 -6.45 -4.51 -548.037519 2 1 iter: 16 14:10:57 -6.95 -4.19 -548.036578 2 1 iter: 17 14:11:53 -6.99 -4.38 -548.036790 2 1 iter: 18 14:12:48 -7.17 -4.67 -548.036840 2 1 iter: 19 14:13:43 -7.45 -4.72 -548.036299 2 1 Converged after 19 iterations. Dipole moment: (-61.911864, -42.410342, -0.204151) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.100110 Potential: -610.873203 External: +0.000000 XC: -405.935008 Entropy (-ST): -1.676631 Local: +25.510118 -------------------------- Free energy: -548.874615 Extrapolated: -548.036299 Dipole-layer corrected work functions: 5.688019, 6.307396 eV Fermi level: -5.99771 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.14498 0.54231 0 338 -6.08301 0.46747 0 339 -6.07276 0.45286 0 340 -6.01410 0.36059 1 337 -6.08460 0.46969 1 338 -6.01064 0.35486 1 339 -5.98940 0.31950 1 340 -5.96768 0.28366 No gap Forces in eV/Ang: 0 O 0.00153 0.01115 -0.34998 1 O -0.00221 -0.00683 0.47357 2 O -0.45524 -0.00005 -0.65811 3 O 0.45455 -0.00006 -0.65872 4 O -0.00716 0.02715 0.00173 5 O 0.00885 -0.01163 0.16919 6 O -0.03973 -0.00204 -0.03800 7 O 0.04345 -0.00164 -0.02370 8 O 0.00556 -0.00046 -0.01854 9 O -0.02331 -0.01704 -0.02582 10 O -0.02707 -0.00479 -0.00100 11 O 0.02127 0.00004 0.01270 12 O 0.00397 -0.05120 0.01828 13 O -0.02257 0.00767 0.03091 14 O 0.00152 -0.01729 -0.34988 15 O -0.00314 0.00784 0.47204 16 O -0.45574 -0.00064 -0.65677 17 O 0.45537 -0.00074 -0.65777 18 O -0.00729 -0.00612 -0.00213 19 O 0.00840 -0.01732 0.18560 20 O -0.03418 -0.00803 -0.04256 21 O 0.03696 -0.00768 -0.02970 22 O -0.00017 0.00240 -0.03010 23 O -0.01235 0.00106 -0.02636 24 O 0.03697 0.03161 0.00830 25 O -0.03514 -0.01574 -0.00872 26 O -0.00262 0.00283 0.02261 27 O -0.02380 -0.01618 -0.01197 28 O -0.02298 -0.02760 -0.02297 29 O 0.00039 -0.00221 -0.32633 30 O -0.00244 -0.00114 0.47242 31 O -0.45570 0.00066 -0.65707 32 O 0.45544 0.00078 -0.65796 33 O -0.01988 0.01537 0.03684 34 O 0.02064 -0.01835 0.46235 35 O -0.03281 0.00028 -0.04418 36 O 0.03563 -0.00039 -0.03221 37 O 0.01559 0.01629 -0.02301 38 O 0.00630 -0.00107 -0.03662 39 O 0.02884 -0.02376 0.01723 40 O -0.04007 0.01463 -0.00398 41 O 0.05592 0.03351 0.21715 42 O 0.00660 0.01603 0.00661 43 O -0.01847 0.00621 0.01886 44 O -0.00012 0.00218 1.41040 45 O -0.00031 -0.00004 1.40882 46 O 0.00011 0.00074 1.41029 47 Ru 0.00021 0.00292 1.61797 48 Ru 0.00265 0.00076 -2.37655 49 Ru 0.00887 -0.00595 0.33979 50 Ru -0.00751 0.00636 -0.36136 51 Ru 0.00419 -0.02502 0.00922 52 Ru -0.00269 0.00566 0.02737 53 Ru 0.00599 0.01807 -0.01670 54 Ti 0.02789 -0.00147 -0.03524 55 Ru 0.00020 -0.00340 1.61765 56 Ru 0.00165 -0.00249 -2.36550 57 Ru 0.01170 -0.01112 0.35504 58 Ru -0.00875 0.08602 -0.27329 59 Ru 0.00996 0.02444 -0.00133 60 Ru 0.00181 0.00066 0.00443 61 Ru -0.00462 -0.02273 0.00061 62 Ru 0.00035 0.00012 1.60287 63 Ru 0.00126 0.00201 -2.36924 64 Ru 0.01199 -0.00244 0.34221 65 Ru -0.00933 -0.08140 -0.27737 66 Ru -0.01499 -0.00173 -0.02707 67 Ru -0.01064 0.00726 0.01429 68 Ru 0.02716 0.01091 -0.00297 69 O 0.00862 0.00174 0.03257 70 O 0.01707 0.00963 0.01626 71 O 0.00233 -0.01337 -0.00483 72 O 0.02435 -0.01609 -0.04973 73 Ti -0.00883 0.02803 0.02567 74 Ti -0.00761 -0.00809 0.02298 75 H -0.07080 0.00039 -0.23998 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O Ru O OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.204432 -0.006403 20.170567 ( 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 -0.001681 -0.014783 23.375783 ( 0.0000, 0.0000, 0.0000) 9 O 3.204984 -0.002594 22.717097 ( 0.0000, 0.0000, 0.0000) 10 O 1.246428 1.547731 21.415114 ( 0.0000, 0.0000, 0.0000) 11 O 5.156853 1.548558 21.411057 ( 0.0000, 0.0000, 0.0000) 12 O 0.000622 -0.012454 25.881209 ( 0.0000, 0.0000, 0.0000) 13 O 4.422028 1.549178 24.602181 ( 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 3.205165 3.106073 20.172808 ( 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 0.000468 3.106388 23.378229 ( 0.0000, 0.0000, 0.0000) 23 O 3.202662 3.103199 22.712740 ( 0.0000, 0.0000, 0.0000) 24 O 1.241888 4.652219 21.414907 ( 0.0000, 0.0000, 0.0000) 25 O 5.162754 4.656520 21.413130 ( 0.0000, 0.0000, 0.0000) 26 O -0.002230 3.118462 25.883631 ( 0.0000, 0.0000, 0.0000) 27 O 4.416826 4.664594 24.568954 ( 0.0000, 0.0000, 0.0000) 28 O 1.977361 4.662140 24.574454 ( 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 3.204672 6.212983 20.171244 ( 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 -0.000648 6.214134 23.383499 ( 0.0000, 0.0000, 0.0000) 38 O 3.198996 6.213486 22.698463 ( 0.0000, 0.0000, 0.0000) 39 O 1.241979 7.771813 21.412621 ( 0.0000, 0.0000, 0.0000) 40 O 5.162303 7.766342 21.411387 ( 0.0000, 0.0000, 0.0000) 41 O -0.013076 6.206476 25.899485 ( 0.0000, 0.0000, 0.0000) 42 O 4.421387 7.760413 24.592755 ( 0.0000, 0.0000, 0.0000) 43 O 1.981320 7.765719 24.575374 ( 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 0.003471 -0.001814 21.400421 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.203178 1.548292 21.448001 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199847 -0.005297 24.808356 ( 0.0000, 0.0000, 0.0000) 54 Ti -0.000941 1.553634 24.862926 ( 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 0.003635 3.100133 21.402123 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.203334 4.657795 21.441132 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197798 3.108708 24.801226 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.005297 6.212648 21.450348 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.203244 7.769889 21.441804 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198651 6.213574 24.793449 ( 0.0000, 0.0000, 0.0000) 69 O 3.186586 6.195520 26.493568 ( 0.0000, 0.0000, 0.0000) 70 O 3.203957 3.135448 26.496079 ( 0.0000, 0.0000, 0.0000) 71 O 3.197729 -0.026679 26.502490 ( 0.0000, 0.0000, 0.0000) 72 O 1.974199 1.550458 24.609504 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000746 7.897556 24.673839 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000393 4.529836 24.674119 ( 0.0000, 0.0000, 0.0000) 75 H 0.093203 6.204152 26.868936 ( 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 14:15:50 -2.86 +inf -548.059629 3 1 iter: 2 14:16:46 -3.35 -3.12 -548.598384 3 1 iter: 3 14:17:42 -3.62 -2.14 -548.060165 3 1 iter: 4 14:18:37 -4.39 -3.18 -548.056772 2 1 iter: 5 14:19:32 -4.91 -3.22 -548.039985 3 1 iter: 6 14:20:28 -4.98 -3.62 -548.033667 2 1 iter: 7 14:21:24 -5.22 -3.26 -548.027948 3 1 iter: 8 14:22:19 -5.31 -3.51 -548.044925 3 1 iter: 9 14:23:14 -4.95 -3.63 -548.047695 2 1 iter: 10 14:24:10 -5.14 -3.36 -548.034142 3 1 iter: 11 14:25:05 -5.34 -3.61 -548.038025 2 1 iter: 12 14:26:00 -5.94 -4.03 -548.034380 3 1 iter: 13 14:26:56 -6.34 -4.04 -548.034834 2 1 iter: 14 14:27:51 -6.49 -3.84 -548.035787 2 1 iter: 15 14:28:47 -6.53 -4.16 -548.036351 2 1 iter: 16 14:29:42 -6.93 -4.57 -548.036115 2 1 iter: 17 14:30:38 -6.87 -4.39 -548.037266 2 1 iter: 18 14:31:33 -7.11 -4.43 -548.036639 2 1 iter: 19 14:32:29 -7.26 -4.27 -548.036969 2 1 iter: 20 14:33:24 -7.30 -4.56 -548.036590 2 1 iter: 21 14:34:19 -7.55 -5.01 -548.036689 2 1 Converged after 21 iterations. Dipole moment: (-60.581675, -42.269585, -0.203473) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.958043 Potential: -610.761995 External: +0.000000 XC: -405.908203 Entropy (-ST): -1.676378 Local: +25.513656 -------------------------- Free energy: -548.874878 Extrapolated: -548.036689 Dipole-layer corrected work functions: 5.687711, 6.305030 eV Fermi level: -5.99637 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.14318 0.54184 0 338 -6.08177 0.46760 0 339 -6.07159 0.45311 0 340 -6.01230 0.35982 1 337 -6.08346 0.46996 1 338 -6.00945 0.35510 1 339 -5.98810 0.31955 1 340 -5.96623 0.28347 No gap Forces in eV/Ang: 0 O 0.00167 0.01094 -0.34959 1 O -0.00260 -0.00689 0.47307 2 O -0.45510 -0.00006 -0.65806 3 O 0.45431 -0.00010 -0.65882 4 O -0.01551 0.02994 0.00148 5 O 0.01077 -0.01370 0.17515 6 O -0.03941 -0.00245 -0.03974 7 O 0.04403 -0.00185 -0.02235 8 O 0.01095 0.01079 -0.01212 9 O -0.02111 -0.01381 -0.01179 10 O -0.03160 -0.00382 -0.00196 11 O 0.03118 -0.00032 0.01262 12 O 0.01012 -0.02111 0.00033 13 O 0.00609 0.00726 0.03093 14 O 0.00163 -0.01736 -0.34965 15 O -0.00370 0.00800 0.47186 16 O -0.45555 -0.00054 -0.65673 17 O 0.45511 -0.00063 -0.65782 18 O -0.01843 -0.00572 -0.00081 19 O 0.01115 -0.01715 0.19299 20 O -0.03374 -0.00799 -0.04416 21 O 0.03702 -0.00809 -0.02896 22 O 0.00299 -0.00321 -0.01220 23 O -0.01095 -0.00346 -0.01225 24 O 0.02269 0.03268 0.00852 25 O -0.02315 -0.01506 -0.00653 26 O 0.00844 -0.01357 -0.00635 27 O -0.04551 -0.00888 0.02485 28 O 0.02857 -0.01511 -0.02863 29 O 0.00079 -0.00253 -0.32677 30 O -0.00270 -0.00121 0.47227 31 O -0.45552 0.00055 -0.65706 32 O 0.45519 0.00070 -0.65803 33 O -0.02597 0.01667 0.03776 34 O 0.02279 -0.01972 0.46219 35 O -0.03239 0.00026 -0.04570 36 O 0.03582 -0.00017 -0.03146 37 O 0.00706 0.00996 -0.04382 38 O 0.01229 0.00088 -0.02813 39 O 0.01574 -0.02475 0.01905 40 O -0.02880 0.02026 0.00028 41 O 0.11680 0.01766 0.25219 42 O -0.02048 0.00520 0.00284 43 O 0.03837 -0.00468 0.00628 44 O -0.00004 0.00203 1.41138 45 O -0.00033 0.00016 1.40979 46 O -0.00003 0.00079 1.41100 47 Ru 0.00032 0.00259 1.61786 48 Ru 0.00291 0.00090 -2.37453 49 Ru 0.01052 -0.00626 0.34226 50 Ru -0.00929 0.00681 -0.35797 51 Ru 0.00027 -0.01542 -0.00153 52 Ru -0.00321 0.01057 0.01357 53 Ru -0.00212 -0.00179 -0.02023 54 Ti 0.01921 -0.01195 -0.01784 55 Ru 0.00029 -0.00306 1.61762 56 Ru 0.00200 -0.00223 -2.36435 57 Ru 0.01367 -0.01129 0.35661 58 Ru -0.00981 0.08383 -0.27313 59 Ru 0.00622 0.01433 -0.01361 60 Ru -0.00218 0.00166 -0.00248 61 Ru -0.00414 -0.01144 0.00132 62 Ru 0.00040 0.00007 1.60294 63 Ru 0.00152 0.00162 -2.36789 64 Ru 0.01237 -0.00257 0.34169 65 Ru -0.01048 -0.07872 -0.27730 66 Ru -0.01148 -0.00084 -0.00503 67 Ru -0.01373 0.00311 0.00351 68 Ru 0.00973 0.01208 0.01454 69 O 0.00317 -0.00368 -0.00602 70 O 0.00946 0.01028 0.02010 71 O 0.00107 -0.01678 0.02423 72 O 0.01260 -0.00863 -0.04904 73 Ti 0.00218 0.02856 0.01764 74 Ti -0.00197 -0.01091 0.01197 75 H -0.03477 0.00439 -0.25282 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.203611 -0.005123 20.170590 ( 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 -0.001007 -0.014368 23.375596 ( 0.0000, 0.0000, 0.0000) 9 O 3.204179 -0.003550 22.716515 ( 0.0000, 0.0000, 0.0000) 10 O 1.245051 1.547805 21.415222 ( 0.0000, 0.0000, 0.0000) 11 O 5.157804 1.548765 21.411568 ( 0.0000, 0.0000, 0.0000) 12 O 0.002234 -0.013164 25.881982 ( 0.0000, 0.0000, 0.0000) 13 O 4.421896 1.549388 24.603876 ( 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 3.203912 3.105311 20.172840 ( 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 0.000622 3.107292 23.377407 ( 0.0000, 0.0000, 0.0000) 23 O 3.202465 3.103375 22.711896 ( 0.0000, 0.0000, 0.0000) 24 O 1.242910 4.653670 21.415305 ( 0.0000, 0.0000, 0.0000) 25 O 5.161305 4.656107 21.412592 ( 0.0000, 0.0000, 0.0000) 26 O -0.000597 3.117563 25.884207 ( 0.0000, 0.0000, 0.0000) 27 O 4.418896 4.663841 24.571910 ( 0.0000, 0.0000, 0.0000) 28 O 1.976696 4.660553 24.573196 ( 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 3.203561 6.213593 20.172590 ( 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 0.000395 6.215212 23.382804 ( 0.0000, 0.0000, 0.0000) 38 O 3.199563 6.213204 22.697870 ( 0.0000, 0.0000, 0.0000) 39 O 1.242944 7.770772 21.413705 ( 0.0000, 0.0000, 0.0000) 40 O 5.160595 7.767555 21.411404 ( 0.0000, 0.0000, 0.0000) 41 O -0.007520 6.207273 25.900547 ( 0.0000, 0.0000, 0.0000) 42 O 4.422406 7.761236 24.593550 ( 0.0000, 0.0000, 0.0000) 43 O 1.981027 7.766718 24.577722 ( 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 0.003526 -0.002735 21.400793 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202768 1.548234 21.449062 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200734 -0.004581 24.810046 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.000860 1.553682 24.860951 ( 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 0.003865 3.101464 21.402222 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202946 4.657690 21.441203 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198235 3.107978 24.802620 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.004550 6.212893 21.449720 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.202554 7.770401 21.442547 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199781 6.213747 24.793207 ( 0.0000, 0.0000, 0.0000) 69 O 3.184400 6.195543 26.493573 ( 0.0000, 0.0000, 0.0000) 70 O 3.203064 3.136222 26.497327 ( 0.0000, 0.0000, 0.0000) 71 O 3.197267 -0.028394 26.503936 ( 0.0000, 0.0000, 0.0000) 72 O 1.976102 1.549445 24.606238 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001448 7.898616 24.675341 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000150 4.530029 24.676035 ( 0.0000, 0.0000, 0.0000) 75 H 0.123144 6.204720 26.863128 ( 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 14:36:27 -3.01 +inf -548.055337 2 1 iter: 2 14:37:22 -2.64 -2.68 -553.005497 3 1 iter: 3 14:38:18 -2.88 -1.77 -548.180163 3 1 iter: 4 14:39:13 -3.55 -2.80 -548.078521 3 1 iter: 5 14:40:09 -3.98 -3.03 -548.051380 2 1 iter: 6 14:41:05 -4.25 -3.42 -548.032779 3 1 iter: 7 14:42:00 -5.04 -3.50 -548.044094 3 1 iter: 8 14:42:56 -4.71 -3.64 -548.033947 3 1 iter: 9 14:43:51 -4.91 -3.91 -548.035410 2 1 iter: 10 14:44:47 -5.20 -3.59 -548.039639 2 1 iter: 11 14:45:42 -5.59 -3.71 -548.041286 3 1 iter: 12 14:46:38 -5.80 -3.67 -548.035747 3 1 iter: 13 14:47:33 -5.93 -4.15 -548.037562 3 1 iter: 14 14:48:29 -5.94 -4.24 -548.036902 2 1 iter: 15 14:49:24 -6.33 -4.24 -548.036248 2 1 iter: 16 14:50:20 -6.94 -4.23 -548.036443 2 1 iter: 17 14:51:15 -7.12 -4.59 -548.036496 2 1 iter: 18 14:52:11 -7.06 -4.75 -548.035923 2 1 iter: 19 14:53:06 -7.42 -4.67 -548.036691 2 1 Converged after 19 iterations. Dipole moment: (-61.354313, -42.111513, -0.204166) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.002533 Potential: -610.793345 External: +0.000000 XC: -405.922686 Entropy (-ST): -1.678168 Local: +25.515891 -------------------------- Free energy: -548.875775 Extrapolated: -548.036691 Dipole-layer corrected work functions: 5.688317, 6.307738 eV Fermi level: -5.99803 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.14413 0.54112 0 338 -6.08380 0.46812 0 339 -6.07267 0.45226 0 340 -6.01396 0.35983 1 337 -6.08460 0.46923 1 338 -6.01075 0.35450 1 339 -5.98970 0.31946 1 340 -5.96749 0.28283 No gap Forces in eV/Ang: 0 O 0.00157 0.01174 -0.35047 1 O -0.00230 -0.00675 0.47361 2 O -0.45595 -0.00008 -0.65844 3 O 0.45531 -0.00014 -0.65903 4 O -0.01188 0.01829 -0.00012 5 O 0.01193 -0.01857 0.17837 6 O -0.03969 -0.00222 -0.04096 7 O 0.04336 -0.00175 -0.02546 8 O 0.00766 0.01511 0.00158 9 O -0.01054 -0.00246 0.00948 10 O -0.02086 -0.00121 -0.00164 11 O 0.02446 -0.00072 0.00662 12 O 0.00879 0.01376 -0.01156 13 O 0.02920 0.00554 0.01472 14 O 0.00153 -0.01828 -0.35035 15 O -0.00302 0.00811 0.47202 16 O -0.45632 -0.00035 -0.65702 17 O 0.45591 -0.00041 -0.65795 18 O -0.01110 -0.00023 -0.00099 19 O 0.01302 -0.01235 0.19345 20 O -0.03520 -0.00699 -0.04204 21 O 0.03772 -0.00712 -0.02879 22 O 0.00305 -0.00968 0.01305 23 O -0.00561 -0.00433 0.00883 24 O -0.00326 0.01521 0.00410 25 O -0.00107 -0.00691 -0.00102 26 O 0.00962 -0.02485 -0.02139 27 O -0.07084 -0.00244 0.00206 28 O 0.06426 0.00519 -0.00776 29 O 0.00091 -0.00222 -0.32808 30 O -0.00208 -0.00102 0.47274 31 O -0.45633 0.00037 -0.65730 32 O 0.45599 0.00048 -0.65819 33 O -0.01419 0.01008 0.01572 34 O 0.02035 -0.01822 0.46244 35 O -0.03346 -0.00015 -0.04447 36 O 0.03628 -0.00033 -0.03167 37 O -0.00678 -0.00197 -0.03763 38 O 0.01161 0.00423 -0.00876 39 O -0.00610 -0.01306 0.01008 40 O -0.00404 0.01218 0.00112 41 O 0.03780 0.02366 0.05892 42 O -0.02908 -0.00454 0.00424 43 O 0.06357 -0.01716 -0.00318 44 O 0.00005 0.00159 1.40931 45 O -0.00023 0.00035 1.40766 46 O 0.00012 0.00084 1.40844 47 Ru 0.00029 0.00267 1.61799 48 Ru 0.00232 0.00078 -2.37858 49 Ru 0.00963 -0.00403 0.34315 50 Ru -0.00814 0.00636 -0.35755 51 Ru -0.00409 0.00093 -0.01319 52 Ru -0.00073 0.01222 -0.00885 53 Ru -0.01171 -0.02289 -0.02868 54 Ti 0.00179 -0.01638 0.00595 55 Ru 0.00027 -0.00326 1.61756 56 Ru 0.00158 -0.00202 -2.36745 57 Ru 0.01133 -0.01396 0.35710 58 Ru -0.00907 0.08249 -0.27780 59 Ru -0.00116 -0.00178 -0.02170 60 Ru -0.00499 0.00302 -0.00813 61 Ru -0.00288 0.00742 -0.01451 62 Ru 0.00045 0.00023 1.60319 63 Ru 0.00116 0.00135 -2.37156 64 Ru 0.00995 -0.00159 0.34975 65 Ru -0.00960 -0.07713 -0.28137 66 Ru -0.00599 0.00057 0.01351 67 Ru -0.01052 -0.00273 -0.01107 68 Ru -0.01840 0.00728 0.00695 69 O -0.00328 -0.00711 -0.00746 70 O 0.00280 0.00829 0.02135 71 O -0.00268 -0.01085 0.02711 72 O -0.01564 0.00257 -0.00766 73 Ti 0.01198 0.00794 0.00376 74 Ti 0.00763 -0.00654 -0.00201 75 H -0.00703 0.00107 -0.06357 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O Ru OTi O O O O O Ru Ti O O ORu O O Ru Ru O ORu O O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.202703 -0.004469 20.170247 ( 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 0.000058 -0.013619 23.375837 ( 0.0000, 0.0000, 0.0000) 9 O 3.204117 -0.003581 22.716871 ( 0.0000, 0.0000, 0.0000) 10 O 1.244275 1.547974 21.415323 ( 0.0000, 0.0000, 0.0000) 11 O 5.158475 1.548883 21.411953 ( 0.0000, 0.0000, 0.0000) 12 O 0.003720 -0.013057 25.881475 ( 0.0000, 0.0000, 0.0000) 13 O 4.423137 1.549155 24.604674 ( 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 3.202950 3.105230 20.172547 ( 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 0.001579 3.107135 23.377555 ( 0.0000, 0.0000, 0.0000) 23 O 3.202893 3.103247 22.712218 ( 0.0000, 0.0000, 0.0000) 24 O 1.242690 4.654433 21.415344 ( 0.0000, 0.0000, 0.0000) 25 O 5.160811 4.655917 21.412538 ( 0.0000, 0.0000, 0.0000) 26 O 0.001222 3.116985 25.883169 ( 0.0000, 0.0000, 0.0000) 27 O 4.419473 4.663879 24.574582 ( 0.0000, 0.0000, 0.0000) 28 O 1.979684 4.660403 24.571880 ( 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 3.202804 6.213973 20.173231 ( 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 0.000187 6.215311 23.381861 ( 0.0000, 0.0000, 0.0000) 38 O 3.200680 6.213268 22.697825 ( 0.0000, 0.0000, 0.0000) 39 O 1.242725 7.770316 21.414045 ( 0.0000, 0.0000, 0.0000) 40 O 5.160062 7.768351 21.411496 ( 0.0000, 0.0000, 0.0000) 41 O -0.001291 6.207825 25.901400 ( 0.0000, 0.0000, 0.0000) 42 O 4.422874 7.761176 24.594858 ( 0.0000, 0.0000, 0.0000) 43 O 1.983684 7.766666 24.577320 ( 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 0.003380 -0.002776 21.400425 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.202565 1.548447 21.449001 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201494 -0.004974 24.810822 ( 0.0000, 0.0000, 0.0000) 54 Ti 0.001916 1.553296 24.860167 ( 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 0.003741 3.101832 21.401574 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.202379 4.657775 21.441137 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199391 3.107772 24.802506 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.003935 6.213076 21.449876 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.201926 7.770660 21.442633 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200970 6.213873 24.792942 ( 0.0000, 0.0000, 0.0000) 69 O 3.181759 6.195367 26.493193 ( 0.0000, 0.0000, 0.0000) 70 O 3.201663 3.136439 26.497801 ( 0.0000, 0.0000, 0.0000) 71 O 3.196665 -0.029226 26.505431 ( 0.0000, 0.0000, 0.0000) 72 O 1.976947 1.549093 24.606275 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002854 7.899100 24.675425 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001710 4.529729 24.675829 ( 0.0000, 0.0000, 0.0000) 75 H 0.142033 6.204961 26.861659 ( 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 14:55:13 -3.33 +inf -548.128889 3 1 iter: 2 14:56:09 -2.68 -2.66 -555.788620 3 1 iter: 3 14:57:05 -2.96 -1.64 -548.218216 3 1 iter: 4 14:58:00 -3.32 -2.53 -548.046279 3 1 iter: 5 14:58:56 -3.99 -3.43 -548.043313 2 1 iter: 6 14:59:51 -4.64 -3.73 -548.034371 3 1 iter: 7 15:00:47 -5.08 -3.47 -548.032537 2 1 iter: 8 15:01:42 -5.01 -3.42 -548.040755 3 1 iter: 9 15:02:38 -5.59 -3.65 -548.040550 2 1 iter: 10 15:03:33 -5.42 -3.88 -548.045917 2 1 iter: 11 15:04:29 -5.35 -3.41 -548.038561 3 1 iter: 12 15:05:25 -5.43 -3.99 -548.036983 2 1 iter: 13 15:06:20 -6.05 -4.22 -548.037779 2 1 iter: 14 15:07:15 -6.27 -4.33 -548.036254 2 1 iter: 15 15:08:11 -6.59 -4.37 -548.037188 2 1 iter: 16 15:09:06 -6.83 -4.38 -548.037235 2 1 iter: 17 15:10:02 -6.95 -4.70 -548.037160 2 1 iter: 18 15:10:57 -7.27 -4.69 -548.036858 2 1 iter: 19 15:11:53 -7.42 -4.56 -548.037242 2 1 Converged after 19 iterations. Dipole moment: (-62.103494, -42.134804, -0.205481) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.080375 Potential: -610.851228 External: +0.000000 XC: -405.939198 Entropy (-ST): -1.677673 Local: +25.511646 -------------------------- Free energy: -548.876078 Extrapolated: -548.037242 Dipole-layer corrected work functions: 5.687888, 6.311301 eV Fermi level: -5.99959 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.14570 0.54113 0 338 -6.08499 0.46759 0 339 -6.07452 0.45268 0 340 -6.01562 0.35999 1 337 -6.08652 0.46973 1 338 -6.01256 0.35491 1 339 -5.99151 0.31987 1 340 -5.96886 0.28251 No gap Forces in eV/Ang: 0 O 0.00146 0.01217 -0.34909 1 O -0.00199 -0.00676 0.47463 2 O -0.45552 -0.00010 -0.65821 3 O 0.45500 -0.00016 -0.65871 4 O -0.00709 0.01081 0.00391 5 O 0.01101 -0.01943 0.17674 6 O -0.03948 -0.00189 -0.03967 7 O 0.04246 -0.00148 -0.02683 8 O 0.00394 0.00496 -0.00289 9 O -0.00652 0.00285 0.00391 10 O -0.00606 0.00009 -0.00762 11 O 0.00663 -0.00032 -0.00343 12 O 0.00377 0.00459 -0.00244 13 O 0.01564 0.00234 0.00440 14 O 0.00141 -0.01865 -0.34876 15 O -0.00260 0.00820 0.47300 16 O -0.45590 -0.00039 -0.65680 17 O 0.45554 -0.00044 -0.65766 18 O -0.00505 0.00188 0.00296 19 O 0.01189 -0.01081 0.18954 20 O -0.03554 -0.00643 -0.03919 21 O 0.03774 -0.00652 -0.02814 22 O 0.00187 -0.00093 0.00213 23 O -0.00362 -0.00281 0.00346 24 O -0.00552 0.00589 0.00104 25 O 0.00040 -0.00544 -0.00180 26 O 0.00201 -0.01182 -0.00905 27 O -0.03060 -0.00102 -0.01710 28 O 0.02595 0.00622 -0.01163 29 O 0.00073 -0.00200 -0.32684 30 O -0.00178 -0.00085 0.47403 31 O -0.45593 0.00041 -0.65706 32 O 0.45564 0.00050 -0.65788 33 O -0.00672 0.00590 0.00660 34 O 0.01764 -0.01721 0.46427 35 O -0.03373 -0.00032 -0.04193 36 O 0.03618 -0.00046 -0.03115 37 O -0.00790 -0.00294 -0.01130 38 O 0.00723 0.00344 -0.01241 39 O -0.00761 -0.00617 0.00425 40 O -0.00130 0.00838 -0.00081 41 O 0.00356 0.02357 0.01861 42 O 0.00183 -0.00456 0.00218 43 O 0.01916 -0.01017 -0.01267 44 O 0.00003 0.00144 1.41085 45 O -0.00021 0.00033 1.40921 46 O 0.00021 0.00082 1.40999 47 Ru 0.00025 0.00286 1.61825 48 Ru 0.00198 0.00063 -2.37512 49 Ru 0.00859 -0.00304 0.34190 50 Ru -0.00690 0.00595 -0.35689 51 Ru -0.00215 0.00060 -0.00141 52 Ru -0.00127 0.00737 0.00060 53 Ru -0.00321 -0.00505 0.00332 54 Ti -0.00112 -0.00872 0.00279 55 Ru 0.00023 -0.00350 1.61771 56 Ru 0.00130 -0.00199 -2.36345 57 Ru 0.00992 -0.01439 0.35590 58 Ru -0.00840 0.08364 -0.27653 59 Ru -0.00046 -0.00028 -0.00416 60 Ru -0.00351 -0.00120 -0.00236 61 Ru -0.00162 -0.00148 0.01577 62 Ru 0.00044 0.00032 1.60343 63 Ru 0.00093 0.00136 -2.36768 64 Ru 0.00919 -0.00127 0.35431 65 Ru -0.00881 -0.07820 -0.27976 66 Ru -0.00567 0.00065 0.00320 67 Ru -0.00732 0.00425 -0.00587 68 Ru -0.00106 0.00070 0.01697 69 O 0.00492 -0.00472 0.00387 70 O 0.00595 0.00303 -0.00450 71 O -0.00114 -0.00318 -0.00876 72 O -0.00867 0.00104 -0.00329 73 Ti 0.00730 0.00240 -0.00004 74 Ti 0.00355 -0.00517 -0.00260 75 H -0.01141 -0.00108 -0.03590 Writing to Ti-ACE-OH1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.221 5.220 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 643.550 643.550 1.2% | Hamiltonian: 24.172 0.006 0.0% | Atomic: 3.197 0.037 0.0% | XC Correction: 3.160 3.160 0.0% | Calculate atomic Hamiltonians: 0.392 0.392 0.0% | Communicate: 10.214 10.214 0.0% | Hartree integrate/restrict: 0.190 0.190 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.384 2.380 0.0% | Communicate bwd 0: 0.721 0.721 0.0% | Communicate bwd 1: 0.801 0.801 0.0% | Communicate fwd 0: 0.708 0.708 0.0% | Communicate fwd 1: 0.861 0.861 0.0% | fft: 0.423 0.423 0.0% | fft2: 0.488 0.488 0.0% | XC 3D grid: 3.767 3.767 0.0% | vbar: 0.022 0.022 0.0% | LCAO initialization: 49.276 5.180 0.0% | LCAO eigensolver: 23.600 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.578 6.578 0.0% | Orbital Layouts: 16.936 16.936 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.064 0.064 0.0% | LCAO to grid: 16.902 16.902 0.0% | Set positions (LCAO WFS): 3.594 2.864 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.361 0.361 0.0% | mktci: 0.362 0.362 0.0% | Redistribute: 0.058 0.058 0.0% | SCF-cycle: 49752.211 1.996 0.0% | Davidson: 48904.415 8462.629 16.1% |-----| Apply hamiltonian: 1234.097 1234.097 2.3% || Subspace diag: 7023.633 0.557 0.0% | calc_h_matrix: 2856.069 1862.919 3.5% || Apply hamiltonian: 993.150 993.150 1.9% || diagonalize: 431.047 431.047 0.8% | rotate_psi: 3735.960 3735.960 7.1% |--| calc. matrices: 20019.714 13641.052 26.0% |---------| Apply hamiltonian: 6378.662 6378.662 12.1% |----| diagonalize: 4721.412 4721.412 9.0% |---| rotate_psi: 7442.931 7442.931 14.2% |-----| Density: 107.896 0.027 0.0% | Atomic density matrices: 10.835 10.835 0.0% | Mix: 4.106 4.106 0.0% | Multipole moments: 0.857 0.857 0.0% | Pseudo density: 92.070 92.049 0.2% | Symmetrize density: 0.020 0.020 0.0% | Hamiltonian: 491.184 0.117 0.0% | Atomic: 64.867 0.786 0.0% | XC Correction: 64.080 64.080 0.1% | Calculate atomic Hamiltonians: 7.898 7.898 0.0% | Communicate: 207.407 207.407 0.4% | Hartree integrate/restrict: 3.920 3.920 0.0% | Poisson: 129.781 48.162 0.1% | Communicate bwd 0: 14.858 14.858 0.0% | Communicate bwd 1: 16.565 16.565 0.0% | Communicate fwd 0: 14.080 14.080 0.0% | Communicate fwd 1: 17.717 17.717 0.0% | fft: 8.575 8.575 0.0% | fft2: 9.824 9.824 0.0% | XC 3D grid: 76.744 76.744 0.1% | vbar: 0.450 0.450 0.0% | Orthonormalize: 246.720 0.048 0.0% | calc_s_matrix: 43.403 43.403 0.1% | inverse-cholesky: 113.125 113.125 0.2% | projections: 0.007 0.007 0.0% | rotate_psi_s: 90.136 90.136 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 2071.211 2071.211 3.9% |-| ------------------------------------------------------------------- Total: 52545.701 100.0% Memory usage: 513.25 MiB Date: Thu Sep 7 15:12:08 2023