___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node248.cluster Date: Tue Aug 22 08:19:45 2023 Arch: x86_64 Pid: 148529 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: 81.87 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 H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196386 -0.002950 20.157386 ( 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 -0.009447 0.070796 23.328144 ( 0.0000, 0.0000, 0.0000) 9 O 3.196681 0.003768 22.758757 ( 0.0000, 0.0000, 0.0000) 10 O 1.261117 1.553731 21.382926 ( 0.0000, 0.0000, 0.0000) 11 O 5.129098 1.553328 21.379053 ( 0.0000, 0.0000, 0.0000) 12 O -0.002724 0.084496 25.812797 ( 0.0000, 0.0000, 0.0000) 13 O 4.415504 1.561930 24.672974 ( 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 3.195977 3.118805 20.171069 ( 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 -0.010142 2.978314 23.322350 ( 0.0000, 0.0000, 0.0000) 23 O 3.197949 3.105704 22.729855 ( 0.0000, 0.0000, 0.0000) 24 O 1.224966 4.670282 21.439651 ( 0.0000, 0.0000, 0.0000) 25 O 5.165991 4.670771 21.437707 ( 0.0000, 0.0000, 0.0000) 26 O -0.000260 3.046245 25.857507 ( 0.0000, 0.0000, 0.0000) 27 O 4.438417 4.629744 24.712325 ( 0.0000, 0.0000, 0.0000) 28 O 1.951565 4.632812 24.692601 ( 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 3.195831 6.223285 20.182272 ( 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 -0.012136 6.240377 23.432680 ( 0.0000, 0.0000, 0.0000) 38 O 3.197497 6.230401 22.544768 ( 0.0000, 0.0000, 0.0000) 39 O 1.225384 7.782729 21.433087 ( 0.0000, 0.0000, 0.0000) 40 O 5.164826 7.782583 21.426922 ( 0.0000, 0.0000, 0.0000) 41 O -0.002772 6.196304 25.966916 ( 0.0000, 0.0000, 0.0000) 42 O 4.437371 7.826858 24.757695 ( 0.0000, 0.0000, 0.0000) 43 O 1.947420 7.822748 24.750807 ( 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 -0.002805 0.021281 21.427135 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195318 1.547141 21.471801 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191285 -0.004190 24.946769 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006165 1.547319 24.674920 ( 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 -0.003023 3.098314 21.423101 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195614 4.655853 21.460254 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191599 3.134483 24.911827 ( 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 -0.002831 6.226369 21.459993 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195580 7.803944 21.466103 ( 0.0000, 0.0000, 0.0000) 68 O 3.183990 6.176630 26.795768 ( 0.0000, 0.0000, 0.0000) 69 O 3.171513 3.033445 26.587162 ( 0.0000, 0.0000, 0.0000) 70 O 3.179124 0.124616 26.620184 ( 0.0000, 0.0000, 0.0000) 71 O 1.967238 1.562845 24.662005 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194369 6.217484 25.156962 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001882 4.676855 24.919361 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003293 7.676319 24.863622 ( 0.0000, 0.0000, 0.0000) 75 H 0.697228 6.196304 26.666916 ( 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 08:21:28 +0.48 +inf -745.178542 3 1 iter: 2 08:22:20 +2.09 -1.01 -2103.869725 37 1 iter: 3 08:23:11 +0.18 -0.61 -602.341686 34 1 iter: 4 08:24:03 +1.01 -1.09 -585.069195 35 1 iter: 5 08:24:54 +0.95 -1.18 -587.500699 36 1 iter: 6 08:25:46 +0.67 -1.20 -610.404415 38 1 iter: 7 08:26:37 +0.06 -1.19 -564.026075 36 1 iter: 8 08:27:29 -0.49 -1.33 -608.328698 4 1 iter: 9 08:28:21 -0.31 -1.22 -553.788532 4 1 iter: 10 08:29:12 -0.60 -1.40 -550.583386 4 1 iter: 11 08:30:04 -0.46 -1.44 -550.237362 3 1 iter: 12 08:30:56 -0.68 -1.48 -549.724250 3 1 iter: 13 08:31:48 -0.87 -1.50 -549.624024 3 1 iter: 14 08:32:40 -1.32 -1.55 -559.011965 4 1 iter: 15 08:33:32 -1.20 -1.43 -548.151235 3 1 iter: 16 08:34:31 -1.32 -1.62 -549.662849 3 1 iter: 17 08:35:33 -1.46 -1.64 -546.842673 37 1 iter: 18 08:36:35 -1.59 -1.79 -551.864240 4 1 iter: 19 08:37:37 -1.60 -1.64 -547.019587 3 1 iter: 20 08:38:39 -1.35 -1.98 -551.081487 37 1 iter: 21 08:39:41 -1.69 -1.74 -546.415369 4 1 iter: 22 08:40:43 -1.92 -2.21 -546.460254 3 1 iter: 23 08:41:45 -2.16 -2.33 -546.347586 3 1 iter: 24 08:42:47 -2.42 -2.39 -546.314516 2 1 iter: 25 08:43:49 -2.59 -2.45 -546.303960 3 1 iter: 26 08:44:51 -2.71 -2.56 -546.273839 3 1 iter: 27 08:45:53 -2.88 -2.67 -546.243404 3 1 iter: 28 08:46:55 -3.07 -2.65 -546.262535 3 1 iter: 29 08:47:57 -3.17 -2.76 -546.347126 2 1 iter: 30 08:48:59 -3.44 -2.59 -546.283318 3 1 iter: 31 08:50:01 -3.51 -2.78 -546.254885 2 1 iter: 32 08:51:02 -3.79 -2.98 -546.286716 3 1 iter: 33 08:52:05 -4.07 -2.83 -546.251731 3 1 iter: 34 08:53:06 -4.37 -3.02 -546.244357 3 1 iter: 35 08:54:09 -4.43 -3.16 -546.245181 2 1 iter: 36 08:55:11 -4.19 -3.17 -546.238381 2 1 iter: 37 08:56:12 -4.53 -3.29 -546.232015 3 1 iter: 38 08:57:15 -4.89 -3.24 -546.244979 2 1 iter: 39 08:58:17 -5.05 -3.24 -546.238928 2 1 iter: 40 08:59:18 -4.86 -3.38 -546.235185 2 1 iter: 41 09:00:19 -4.99 -3.06 -546.234406 2 1 iter: 42 09:01:18 -5.52 -3.48 -546.235120 2 1 iter: 43 09:02:18 -5.71 -3.48 -546.234938 2 1 iter: 44 09:03:18 -5.15 -3.58 -546.243636 3 1 iter: 45 09:04:19 -5.72 -3.72 -546.238232 2 1 iter: 46 09:05:18 -6.22 -4.01 -546.238374 2 1 iter: 47 09:06:18 -5.87 -4.08 -546.242380 2 1 iter: 48 09:07:18 -6.28 -3.73 -546.239224 2 1 iter: 49 09:08:18 -6.58 -4.27 -546.239048 2 1 iter: 50 09:09:18 -6.90 -4.35 -546.239236 2 1 iter: 51 09:10:18 -6.92 -4.40 -546.238085 2 1 iter: 52 09:11:18 -7.28 -4.47 -546.238219 2 1 iter: 53 09:12:18 -7.72 -4.57 -546.238756 2 1 Converged after 53 iterations. Dipole moment: (-57.527169, -66.701635, -0.236192) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.755472 Potential: -609.592714 External: +0.000000 XC: -406.025672 Entropy (-ST): -1.750988 Local: +25.499652 -------------------------- Free energy: -547.114250 Extrapolated: -546.238756 Dipole-layer corrected work functions: 5.687224, 6.403811 eV Fermi level: -6.04552 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.14932 0.49231 0 338 -6.07234 0.37777 0 339 -6.01539 0.28349 0 340 -6.00696 0.26985 1 337 -6.13271 0.47009 1 338 -6.08164 0.39289 1 339 -6.04152 0.32667 1 340 -6.02833 0.30476 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00079 -0.00655 -0.33447 1 O 0.00026 0.00106 0.49733 2 O -0.45980 -0.00066 -0.66708 3 O 0.45982 -0.00056 -0.66665 4 O -0.00004 0.01449 0.00591 5 O 0.00228 0.00496 0.32246 6 O 0.01966 0.01514 -0.07242 7 O -0.02036 0.01476 -0.07473 8 O 0.00211 -0.28035 0.33039 9 O -0.00293 -0.05074 0.13794 10 O -0.04176 0.00667 0.01685 11 O 0.03558 0.01174 0.02243 12 O 0.01874 -1.11725 0.15892 13 O 0.08352 -0.01011 0.09946 14 O 0.00127 0.02078 -0.34445 15 O 0.00070 0.00381 0.49510 16 O -0.45665 -0.00622 -0.65876 17 O 0.45699 -0.00638 -0.65902 18 O -0.00271 -0.01623 -0.00081 19 O -0.00012 0.00330 0.31513 20 O -0.04565 -0.00575 -0.03237 21 O 0.04516 -0.00527 -0.03575 22 O 0.00597 0.32655 0.29474 23 O -0.00561 0.04768 0.15961 24 O 0.00409 0.00863 0.01900 25 O -0.00002 0.00311 0.01605 26 O 0.03794 1.31720 0.02639 27 O 0.62077 0.57942 0.16499 28 O -0.63798 0.59343 0.24526 29 O -0.00140 -0.01126 -0.38149 30 O 0.00067 -0.00346 0.53858 31 O -0.45769 0.00788 -0.66093 32 O 0.45802 0.00807 -0.66112 33 O -0.00305 -0.00683 -0.00683 34 O 0.00746 0.01691 0.59034 35 O -0.03029 0.00079 -0.04668 36 O 0.02930 0.00098 -0.04875 37 O -0.03480 0.14760 1.04768 38 O -0.00365 0.00578 0.17700 39 O 0.01764 -0.00480 0.02544 40 O -0.01405 -0.00140 0.02863 41 O 0.70349 0.00609 3.95138 42 O 0.57169 -0.57550 0.14574 43 O -0.61754 -0.60825 0.23144 44 O 0.00010 0.00876 1.44226 45 O 0.00021 -0.00880 1.42840 46 O 0.00051 0.00006 1.39865 47 Ru 0.00010 -0.00164 1.63210 48 Ru -0.00037 0.00918 -2.40359 49 Ru -0.00023 0.04065 0.27457 50 Ru 0.00009 -0.01100 -0.38607 51 Ru -0.00187 0.01498 -0.10492 52 Ru 0.00164 0.00063 -0.04032 53 Ru 0.05201 0.65311 -0.59616 54 Ru -0.01474 -0.05913 -0.97086 55 Ru 0.00000 0.00298 1.63801 56 Ru -0.00121 0.05521 -2.36866 57 Ru -0.00244 -0.06404 0.37380 58 Ru -0.00127 0.11666 -0.27012 59 Ru -0.00006 -0.00814 -0.04345 60 Ru -0.00117 -0.01682 -0.09057 61 Ru 0.04832 -0.70528 -0.62018 62 Ru 0.00053 -0.00037 1.65537 63 Ru -0.00117 -0.06691 -2.38345 64 Ru -0.00245 0.03548 0.36611 65 Ru -0.00090 -0.09864 -0.26298 66 Ru -0.01871 -0.02111 -0.50745 67 Ru -0.00422 0.01710 -0.08863 68 O -0.39748 0.02246 0.62856 69 O -0.01040 0.01637 0.41905 70 O -0.01104 -0.01266 0.40237 71 O -0.07061 -0.02229 0.09769 72 Ti 0.23684 0.01534 -1.17166 73 Ti -0.20800 -4.10053 -2.23887 74 Ti -0.18921 3.80896 -2.64612 75 H -0.16779 0.02640 0.21489 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196386 -0.002827 20.157437 ( 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 -0.009429 0.068398 23.330970 ( 0.0000, 0.0000, 0.0000) 9 O 3.196656 0.003334 22.759937 ( 0.0000, 0.0000, 0.0000) 10 O 1.260760 1.553788 21.383071 ( 0.0000, 0.0000, 0.0000) 11 O 5.129403 1.553429 21.379245 ( 0.0000, 0.0000, 0.0000) 12 O -0.002564 0.074939 25.814156 ( 0.0000, 0.0000, 0.0000) 13 O 4.416218 1.561843 24.673825 ( 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 3.195954 3.118666 20.171062 ( 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 -0.010091 2.981107 23.324871 ( 0.0000, 0.0000, 0.0000) 23 O 3.197901 3.106112 22.731220 ( 0.0000, 0.0000, 0.0000) 24 O 1.225001 4.670356 21.439814 ( 0.0000, 0.0000, 0.0000) 25 O 5.165991 4.670797 21.437845 ( 0.0000, 0.0000, 0.0000) 26 O 0.000065 3.057511 25.857733 ( 0.0000, 0.0000, 0.0000) 27 O 4.443727 4.634700 24.713736 ( 0.0000, 0.0000, 0.0000) 28 O 1.946108 4.637887 24.694699 ( 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 3.195805 6.223227 20.182213 ( 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 -0.012434 6.241640 23.441641 ( 0.0000, 0.0000, 0.0000) 38 O 3.197466 6.230450 22.546282 ( 0.0000, 0.0000, 0.0000) 39 O 1.225535 7.782688 21.433305 ( 0.0000, 0.0000, 0.0000) 40 O 5.164706 7.782571 21.427167 ( 0.0000, 0.0000, 0.0000) 41 O 0.003246 6.196356 26.000713 ( 0.0000, 0.0000, 0.0000) 42 O 4.442261 7.821935 24.758941 ( 0.0000, 0.0000, 0.0000) 43 O 1.942138 7.817545 24.752787 ( 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 -0.002821 0.021410 21.426238 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195332 1.547147 21.471456 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191730 0.001396 24.941670 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006291 1.546814 24.666616 ( 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 -0.003024 3.098244 21.422730 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195605 4.655709 21.459480 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.192012 3.128451 24.906522 ( 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 -0.002991 6.226189 21.455653 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195544 7.804090 21.465345 ( 0.0000, 0.0000, 0.0000) 68 O 3.180590 6.176822 26.801144 ( 0.0000, 0.0000, 0.0000) 69 O 3.171424 3.033585 26.590746 ( 0.0000, 0.0000, 0.0000) 70 O 3.179029 0.124508 26.623625 ( 0.0000, 0.0000, 0.0000) 71 O 1.966634 1.562655 24.662841 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.196395 6.217615 25.146940 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003661 4.641782 24.900211 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004911 7.708898 24.840989 ( 0.0000, 0.0000, 0.0000) 75 H 0.695793 6.196530 26.668754 ( 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 09:14:43 -1.71 +inf -546.888206 3 1 iter: 2 09:15:43 -2.04 -2.40 -563.417955 3 1 iter: 3 09:16:43 -2.40 -1.52 -547.021502 3 1 iter: 4 09:17:43 -3.06 -2.38 -546.808892 3 1 iter: 5 09:18:43 -3.35 -2.68 -546.732296 3 1 iter: 6 09:19:44 -3.75 -2.93 -546.737263 3 1 iter: 7 09:20:44 -4.18 -3.06 -546.732914 3 1 iter: 8 09:21:44 -3.80 -3.06 -546.711716 3 1 iter: 9 09:22:44 -3.91 -3.17 -546.712105 2 1 iter: 10 09:23:44 -4.27 -3.21 -546.743714 2 1 iter: 11 09:24:37 -4.41 -2.99 -546.709707 3 1 iter: 12 09:25:29 -4.54 -3.25 -546.721456 3 1 iter: 13 09:26:21 -4.98 -3.56 -546.721238 3 1 iter: 14 09:27:12 -5.20 -3.50 -546.716172 2 1 iter: 15 09:28:04 -5.54 -3.84 -546.718922 2 1 iter: 16 09:28:56 -5.82 -3.75 -546.717009 2 1 iter: 17 09:29:48 -5.65 -3.89 -546.713502 2 1 iter: 18 09:30:40 -5.98 -3.71 -546.716850 2 1 iter: 19 09:31:32 -6.02 -4.08 -546.717675 2 1 iter: 20 09:32:23 -6.26 -3.85 -546.714806 2 1 iter: 21 09:33:15 -6.58 -4.12 -546.716423 2 1 iter: 22 09:34:07 -6.53 -4.26 -546.715498 2 1 iter: 23 09:34:59 -6.64 -4.50 -546.715317 2 1 iter: 24 09:35:50 -6.74 -4.40 -546.715431 2 1 iter: 25 09:36:42 -6.84 -4.59 -546.715940 2 1 iter: 26 09:37:34 -6.87 -4.43 -546.714768 2 1 iter: 27 09:38:26 -7.37 -4.34 -546.715679 2 1 iter: 28 09:39:17 -7.65 -4.71 -546.715284 2 1 Converged after 28 iterations. Dipole moment: (-57.727415, -66.452382, -0.303471) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +439.745473 Potential: -605.873505 External: +0.000000 XC: -405.309275 Entropy (-ST): -1.745410 Local: +25.594728 -------------------------- Free energy: -547.587989 Extrapolated: -546.715284 Dipole-layer corrected work functions: 5.686979, 6.607685 eV Fermi level: -6.14733 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.25070 0.49175 0 338 -6.17399 0.37751 0 339 -6.12158 0.29065 0 340 -6.10420 0.26254 1 337 -6.23197 0.46654 1 338 -6.18323 0.39253 1 339 -6.14284 0.32584 1 340 -6.13442 0.31184 Gap: 0.030 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00082 -0.00334 -0.33821 1 O 0.00035 0.00034 0.49608 2 O -0.46021 -0.00063 -0.66606 3 O 0.46013 -0.00049 -0.66556 4 O -0.00016 0.01777 -0.00060 5 O 0.00181 0.00688 0.32665 6 O 0.01854 0.01529 -0.07191 7 O -0.01925 0.01490 -0.07428 8 O 0.01298 -0.31683 0.30324 9 O -0.00172 -0.03735 0.12344 10 O -0.04437 0.00756 0.03313 11 O 0.04046 0.01216 0.03921 12 O 0.00468 -0.81896 0.05883 13 O 0.12650 -0.00253 0.04600 14 O 0.00128 0.01633 -0.34764 15 O 0.00084 0.00471 0.49382 16 O -0.45654 -0.00594 -0.65726 17 O 0.45683 -0.00617 -0.65761 18 O -0.00265 -0.01917 -0.00684 19 O -0.00046 -0.00065 0.31540 20 O -0.04485 -0.00624 -0.03150 21 O 0.04427 -0.00570 -0.03487 22 O 0.00377 0.36113 0.28083 23 O -0.00336 0.03451 0.14774 24 O 0.00026 0.00666 0.00173 25 O 0.00094 0.00092 -0.00057 26 O 0.03039 0.86426 0.05259 27 O 0.34552 0.39211 0.10567 28 O -0.35212 0.37732 0.16738 29 O -0.00122 -0.01152 -0.38265 30 O 0.00061 -0.00356 0.53865 31 O -0.45760 0.00756 -0.65957 32 O 0.45789 0.00789 -0.65976 33 O -0.00258 -0.00510 -0.00263 34 O 0.00650 0.01291 0.57531 35 O -0.03017 0.00106 -0.04568 36 O 0.02910 0.00118 -0.04770 37 O -0.02274 0.15421 0.48341 38 O -0.00208 0.00334 0.12990 39 O 0.00815 -0.00229 0.00712 40 O -0.00814 0.00183 0.01072 41 O -0.26184 -0.00867 1.53148 42 O 0.30515 -0.37828 0.07436 43 O -0.32410 -0.38592 0.13737 44 O 0.00008 0.00901 1.43974 45 O 0.00020 -0.00911 1.42606 46 O 0.00048 -0.00001 1.39582 47 Ru 0.00004 -0.00179 1.63740 48 Ru -0.00036 0.00893 -2.40680 49 Ru -0.00033 0.04037 0.27178 50 Ru 0.00015 -0.00985 -0.38133 51 Ru 0.00048 -0.01001 -0.19133 52 Ru 0.00057 0.00317 -0.04576 53 Ru 0.00461 0.26795 -0.14717 54 Ru -0.00261 -0.13875 -0.65878 55 Ru -0.00004 0.00287 1.64307 56 Ru -0.00117 0.05559 -2.37115 57 Ru -0.00259 -0.06375 0.37087 58 Ru -0.00153 0.11226 -0.27760 59 Ru 0.00180 0.01737 -0.12560 60 Ru -0.00239 0.01549 -0.05606 61 Ru -0.00015 -0.32338 -0.18425 62 Ru 0.00054 -0.00011 1.65848 63 Ru -0.00111 -0.06699 -2.38585 64 Ru -0.00221 0.03539 0.36131 65 Ru -0.00110 -0.09207 -0.27100 66 Ru -0.01130 -0.00387 -0.15229 67 Ru -0.00479 -0.02065 -0.05427 68 O -0.34316 0.03057 -0.05710 69 O 0.00343 0.03427 0.01342 70 O 0.00098 -0.04377 0.01030 71 O -0.10650 -0.01701 0.05094 72 Ti 0.16188 -0.00856 -0.36262 73 Ti -0.12712 -2.51777 -1.34722 74 Ti -0.10552 2.35836 -1.57423 75 H 0.68309 0.02688 1.00917 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196383 -0.002546 20.157413 ( 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 -0.009205 0.063444 23.335577 ( 0.0000, 0.0000, 0.0000) 9 O 3.196633 0.002789 22.761805 ( 0.0000, 0.0000, 0.0000) 10 O 1.260071 1.553907 21.383616 ( 0.0000, 0.0000, 0.0000) 11 O 5.130036 1.553617 21.379885 ( 0.0000, 0.0000, 0.0000) 12 O -0.002522 0.062992 25.814842 ( 0.0000, 0.0000, 0.0000) 13 O 4.418259 1.561821 24.674416 ( 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 3.195913 3.118365 20.170943 ( 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 -0.010038 2.986739 23.329162 ( 0.0000, 0.0000, 0.0000) 23 O 3.197854 3.106614 22.733468 ( 0.0000, 0.0000, 0.0000) 24 O 1.224996 4.670454 21.439803 ( 0.0000, 0.0000, 0.0000) 25 O 5.166007 4.670807 21.437800 ( 0.0000, 0.0000, 0.0000) 26 O 0.000516 3.069817 25.858600 ( 0.0000, 0.0000, 0.0000) 27 O 4.448441 4.640323 24.715232 ( 0.0000, 0.0000, 0.0000) 28 O 1.941316 4.643220 24.697104 ( 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 3.195766 6.223152 20.182182 ( 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 -0.012757 6.244027 23.447843 ( 0.0000, 0.0000, 0.0000) 38 O 3.197437 6.230496 22.548178 ( 0.0000, 0.0000, 0.0000) 39 O 1.225639 7.782658 21.433374 ( 0.0000, 0.0000, 0.0000) 40 O 5.164594 7.782606 21.427293 ( 0.0000, 0.0000, 0.0000) 41 O -0.002896 6.196191 26.018980 ( 0.0000, 0.0000, 0.0000) 42 O 4.446373 7.816547 24.759929 ( 0.0000, 0.0000, 0.0000) 43 O 1.937794 7.812094 24.754695 ( 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 -0.002809 0.021201 21.423105 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195339 1.547201 21.470740 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191697 0.004676 24.940388 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006304 1.544505 24.657163 ( 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 -0.002992 3.098567 21.420618 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195565 4.656018 21.458693 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191904 3.124311 24.904642 ( 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 -0.003149 6.226167 21.454087 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195469 7.803690 21.464585 ( 0.0000, 0.0000, 0.0000) 68 O 3.175429 6.177310 26.798765 ( 0.0000, 0.0000, 0.0000) 69 O 3.171507 3.034152 26.590065 ( 0.0000, 0.0000, 0.0000) 70 O 3.179071 0.123766 26.622926 ( 0.0000, 0.0000, 0.0000) 71 O 1.964917 1.562404 24.663523 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198722 6.217431 25.143132 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005440 4.606508 24.881435 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.006351 7.742009 24.819114 ( 0.0000, 0.0000, 0.0000) 75 H 0.708166 6.196945 26.686020 ( 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 09:41:21 -1.80 +inf -547.082692 3 1 iter: 2 09:42:13 -2.54 -2.75 -549.016459 3 1 iter: 3 09:43:05 -2.85 -1.90 -547.481874 3 1 iter: 4 09:44:00 -3.57 -2.29 -547.150720 3 1 iter: 5 09:45:02 -3.47 -2.59 -547.025695 3 1 iter: 6 09:46:04 -3.77 -2.92 -547.020105 3 1 iter: 7 09:47:06 -3.84 -2.80 -546.989670 3 1 iter: 8 09:48:08 -4.51 -2.87 -546.984668 3 1 iter: 9 09:49:10 -4.40 -3.13 -546.979063 2 1 iter: 10 09:50:12 -4.36 -3.21 -546.988448 3 1 iter: 11 09:51:13 -4.64 -3.40 -546.989016 2 1 iter: 12 09:52:15 -4.87 -3.36 -546.979392 2 1 iter: 13 09:53:17 -5.15 -3.21 -546.977579 3 1 iter: 14 09:54:19 -5.21 -3.41 -546.985952 3 1 iter: 15 09:55:21 -5.31 -3.61 -546.984351 2 1 iter: 16 09:56:23 -5.20 -3.73 -546.981825 2 1 iter: 17 09:57:25 -5.49 -3.94 -546.984552 2 1 iter: 18 09:58:27 -6.12 -3.83 -546.982541 2 1 iter: 19 09:59:28 -6.43 -4.05 -546.982186 2 1 iter: 20 10:00:30 -6.69 -4.01 -546.983190 2 1 iter: 21 10:01:32 -6.42 -4.13 -546.983169 2 1 iter: 22 10:02:34 -6.28 -4.13 -546.981645 2 1 iter: 23 10:03:36 -6.71 -4.25 -546.982521 2 1 iter: 24 10:04:38 -6.89 -4.50 -546.982450 2 1 iter: 25 10:05:40 -6.76 -4.58 -546.981860 2 1 iter: 26 10:06:41 -6.83 -4.32 -546.982126 2 1 iter: 27 10:07:43 -7.05 -4.63 -546.982588 2 1 iter: 28 10:08:46 -7.62 -4.61 -546.982231 2 1 Converged after 28 iterations. Dipole moment: (-57.282095, -65.699338, -0.347214) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.236913 Potential: -604.156537 External: +0.000000 XC: -404.810835 Entropy (-ST): -1.739361 Local: +25.617908 -------------------------- Free energy: -547.851912 Extrapolated: -546.982231 Dipole-layer corrected work functions: 5.686692, 6.740110 eV Fermi level: -6.21340 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.31697 0.49201 0 338 -6.24031 0.37791 0 339 -6.19199 0.29779 0 340 -6.16554 0.25505 1 337 -6.29421 0.46114 1 338 -6.24958 0.39299 1 339 -6.20954 0.32690 1 340 -6.20503 0.31939 Gap: 0.029 eV Transition (v -> c): (s=0, k=0, n=338, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=339, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O 0.00083 0.00060 -0.34198 1 O 0.00039 -0.00043 0.49332 2 O -0.46036 -0.00058 -0.66703 3 O 0.46031 -0.00044 -0.66646 4 O -0.00034 0.01516 -0.00123 5 O 0.00128 0.01167 0.32141 6 O 0.01604 0.01535 -0.07141 7 O -0.01673 0.01496 -0.07385 8 O 0.02148 -0.30573 0.18830 9 O -0.00272 -0.02664 0.08393 10 O -0.04715 0.00889 0.04862 11 O 0.04756 0.01216 0.05526 12 O 0.00804 -0.45322 0.05983 13 O 0.12899 -0.00506 0.00976 14 O 0.00126 0.01044 -0.35051 15 O 0.00090 0.00567 0.49125 16 O -0.45605 -0.00583 -0.65781 17 O 0.45630 -0.00608 -0.65814 18 O -0.00263 -0.01632 -0.00821 19 O -0.00070 -0.00648 0.30758 20 O -0.04438 -0.00670 -0.03074 21 O 0.04372 -0.00613 -0.03418 22 O -0.00446 0.36052 0.21793 23 O -0.00303 0.02471 0.11412 24 O 0.00030 0.00607 -0.01190 25 O -0.00141 0.00032 -0.01383 26 O 0.02339 0.39890 0.14885 27 O 0.05865 0.21897 0.06081 28 O -0.09597 0.21356 0.11047 29 O -0.00101 -0.01109 -0.38143 30 O 0.00057 -0.00372 0.53850 31 O -0.45715 0.00745 -0.66025 32 O 0.45738 0.00779 -0.66044 33 O -0.00234 -0.00371 0.00334 34 O 0.00549 0.00881 0.56425 35 O -0.03060 0.00134 -0.04471 36 O 0.02949 0.00142 -0.04676 37 O -0.02138 0.15066 -0.00540 38 O -0.00166 -0.00140 0.06396 39 O 0.00643 0.00041 -0.01169 40 O -0.00934 0.00488 -0.00893 41 O 0.12983 0.00112 1.03511 42 O 0.03898 -0.22618 0.02995 43 O -0.04839 -0.21810 0.07436 44 O 0.00005 0.00931 1.44171 45 O 0.00018 -0.00947 1.42817 46 O 0.00051 -0.00004 1.39772 47 Ru 0.00007 -0.00183 1.63551 48 Ru -0.00039 0.00843 -2.40559 49 Ru -0.00041 0.04082 0.26908 50 Ru 0.00028 -0.00762 -0.37905 51 Ru 0.00169 -0.02623 -0.21860 52 Ru 0.00054 0.00407 -0.01665 53 Ru -0.01411 -0.06547 -0.03745 54 Ru 0.00407 -0.15395 -0.35460 55 Ru -0.00002 0.00247 1.64084 56 Ru -0.00114 0.05531 -2.36947 57 Ru -0.00276 -0.06414 0.36776 58 Ru -0.00188 0.11773 -0.28426 59 Ru 0.00221 0.03296 -0.15427 60 Ru -0.00239 0.02453 0.00379 61 Ru -0.02025 0.02267 -0.06673 62 Ru 0.00054 0.00033 1.65319 63 Ru -0.00105 -0.06617 -2.38408 64 Ru -0.00203 0.03521 0.35623 65 Ru -0.00143 -0.09697 -0.27963 66 Ru -0.00470 0.01115 0.16244 67 Ru -0.00418 -0.03284 0.00543 68 O -0.29968 0.01074 -0.13374 69 O 0.00884 0.03743 -0.07842 70 O 0.00326 -0.04163 -0.06165 71 O -0.11775 -0.02183 0.01762 72 Ti 0.11790 -0.01663 -0.19040 73 Ti -0.06704 -1.41776 -0.79656 74 Ti -0.03811 1.34578 -0.94525 75 H 0.18615 0.01991 0.46760 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196375 -0.002151 20.157369 ( 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 -0.008661 0.055649 23.340523 ( 0.0000, 0.0000, 0.0000) 9 O 3.196570 0.002125 22.763976 ( 0.0000, 0.0000, 0.0000) 10 O 1.258887 1.554129 21.384838 ( 0.0000, 0.0000, 0.0000) 11 O 5.131225 1.553923 21.381274 ( 0.0000, 0.0000, 0.0000) 12 O -0.002361 0.051415 25.816109 ( 0.0000, 0.0000, 0.0000) 13 O 4.421595 1.561718 24.674624 ( 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 3.195847 3.117941 20.170726 ( 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 -0.010135 2.995881 23.334758 ( 0.0000, 0.0000, 0.0000) 23 O 3.197782 3.107228 22.736389 ( 0.0000, 0.0000, 0.0000) 24 O 1.224995 4.670603 21.439496 ( 0.0000, 0.0000, 0.0000) 25 O 5.165980 4.670811 21.437445 ( 0.0000, 0.0000, 0.0000) 26 O 0.001103 3.079909 25.862168 ( 0.0000, 0.0000, 0.0000) 27 O 4.449966 4.645807 24.716730 ( 0.0000, 0.0000, 0.0000) 28 O 1.938953 4.648477 24.699835 ( 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 3.195708 6.223060 20.182261 ( 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 -0.013269 6.247837 23.447571 ( 0.0000, 0.0000, 0.0000) 38 O 3.197398 6.230467 22.549835 ( 0.0000, 0.0000, 0.0000) 39 O 1.225783 7.782668 21.433083 ( 0.0000, 0.0000, 0.0000) 40 O 5.164376 7.782729 21.427075 ( 0.0000, 0.0000, 0.0000) 41 O -0.002844 6.196160 26.040527 ( 0.0000, 0.0000, 0.0000) 42 O 4.447373 7.810956 24.760622 ( 0.0000, 0.0000, 0.0000) 43 O 1.936596 7.806727 24.756496 ( 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 0.020523 21.417476 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195350 1.547307 21.470238 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191277 0.002937 24.940233 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006190 1.540486 24.648246 ( 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 -0.002933 3.099417 21.416618 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195502 4.656688 21.458724 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.191330 3.124936 24.903701 ( 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 -0.003266 6.226451 21.458237 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195361 7.802806 21.464657 ( 0.0000, 0.0000, 0.0000) 68 O 3.167920 6.177647 26.793984 ( 0.0000, 0.0000, 0.0000) 69 O 3.171749 3.035126 26.587367 ( 0.0000, 0.0000, 0.0000) 70 O 3.179175 0.122642 26.620633 ( 0.0000, 0.0000, 0.0000) 71 O 1.961901 1.561880 24.663937 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.201615 6.216977 25.139825 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.007081 4.571922 24.862171 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.007276 7.774884 24.796346 ( 0.0000, 0.0000, 0.0000) 75 H 0.716041 6.197463 26.700943 ( 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 10:11:16 -1.80 +inf -547.248045 4 1 iter: 2 10:12:17 -2.53 -2.73 -548.260743 3 1 iter: 3 10:13:16 -2.76 -2.02 -548.555770 3 1 iter: 4 10:14:16 -3.34 -2.05 -547.318777 3 1 iter: 5 10:15:16 -3.56 -2.55 -547.171807 3 1 iter: 6 10:16:15 -3.76 -2.89 -547.143651 2 1 iter: 7 10:17:15 -3.97 -2.92 -547.130294 3 1 iter: 8 10:18:17 -4.50 -2.85 -547.132378 3 1 iter: 9 10:19:17 -4.34 -3.26 -547.117912 3 1 iter: 10 10:20:17 -4.25 -3.03 -547.120576 3 1 iter: 11 10:21:17 -4.41 -3.27 -547.133046 2 1 iter: 12 10:22:17 -4.83 -3.18 -547.123706 2 1 iter: 13 10:23:17 -5.32 -3.53 -547.119719 3 1 iter: 14 10:24:17 -5.13 -3.51 -547.125159 2 1 iter: 15 10:25:17 -5.00 -3.57 -547.124077 2 1 iter: 16 10:26:17 -5.10 -3.66 -547.120140 2 1 iter: 17 10:27:17 -5.50 -3.75 -547.124662 2 1 iter: 18 10:28:17 -5.88 -3.67 -547.122522 2 1 iter: 19 10:29:17 -6.27 -3.99 -547.121297 2 1 iter: 20 10:30:17 -6.44 -4.05 -547.122176 2 1 iter: 21 10:31:17 -6.32 -4.11 -547.123398 2 1 iter: 22 10:32:16 -6.46 -3.88 -547.121375 2 1 iter: 23 10:33:16 -6.60 -4.27 -547.121899 2 1 iter: 24 10:34:16 -6.59 -4.22 -547.122058 2 1 iter: 25 10:35:16 -6.49 -4.27 -547.121183 2 1 iter: 26 10:36:16 -6.57 -4.21 -547.121054 2 1 iter: 27 10:37:16 -6.74 -4.34 -547.121846 2 1 iter: 28 10:38:16 -6.87 -4.43 -547.121056 2 1 iter: 29 10:39:16 -7.23 -4.49 -547.121072 2 1 iter: 30 10:40:16 -7.36 -4.55 -547.121574 2 1 iter: 31 10:41:16 -7.18 -4.63 -547.121392 2 1 iter: 32 10:42:16 -7.63 -4.65 -547.120889 2 1 Converged after 32 iterations. Dipole moment: (-57.219171, -64.368712, -0.386257) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.183073 Potential: -603.459844 External: +0.000000 XC: -404.609502 Entropy (-ST): -1.736314 Local: +25.633541 -------------------------- Free energy: -547.989046 Extrapolated: -547.120889 Dipole-layer corrected work functions: 5.687337, 6.859206 eV Fermi level: -6.27327 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.37612 0.49108 0 338 -6.30019 0.37793 0 339 -6.25586 0.30439 0 340 -6.22122 0.24849 1 337 -6.34971 0.45487 1 338 -6.30928 0.39271 1 339 -6.27450 0.33537 1 340 -6.26695 0.32280 No gap Forces in eV/Ang: 0 O 0.00090 0.00519 -0.34707 1 O 0.00042 -0.00136 0.49179 2 O -0.46166 -0.00047 -0.66760 3 O 0.46162 -0.00033 -0.66695 4 O -0.00055 0.01227 0.00895 5 O 0.00058 0.01900 0.29904 6 O 0.01269 0.01538 -0.07116 7 O -0.01337 0.01499 -0.07370 8 O 0.00750 -0.27537 0.05816 9 O -0.00421 -0.01557 0.03640 10 O -0.04796 0.01125 0.05808 11 O 0.05241 0.01236 0.06592 12 O 0.00636 -0.14689 0.10191 13 O 0.09704 -0.01145 -0.00351 14 O 0.00131 0.00396 -0.35444 15 O 0.00097 0.00691 0.48982 16 O -0.45684 -0.00596 -0.65782 17 O 0.45705 -0.00623 -0.65815 18 O -0.00255 -0.01221 -0.00040 19 O -0.00081 -0.01184 0.28702 20 O -0.04404 -0.00733 -0.03077 21 O 0.04331 -0.00670 -0.03429 22 O 0.00225 0.34571 0.10795 23 O -0.00356 0.01429 0.07165 24 O 0.00317 0.00608 -0.01351 25 O -0.00598 0.00070 -0.01525 26 O 0.01478 -0.04481 0.23556 27 O -0.10328 0.06669 0.01262 28 O 0.05672 0.07240 0.05281 29 O -0.00090 -0.00981 -0.37830 30 O 0.00054 -0.00395 0.53949 31 O -0.45794 0.00748 -0.66040 32 O 0.45812 0.00786 -0.66059 33 O -0.00202 -0.00284 0.00569 34 O 0.00489 0.00561 0.56903 35 O -0.03140 0.00174 -0.04443 36 O 0.03023 0.00176 -0.04655 37 O -0.02735 0.12788 -0.33928 38 O -0.00192 -0.00534 0.01226 39 O 0.01145 0.00424 -0.02205 40 O -0.01686 0.00851 -0.02266 41 O 0.14627 -0.00042 0.26046 42 O -0.11229 -0.09710 -0.00806 43 O 0.12236 -0.08357 0.02007 44 O 0.00001 0.00952 1.43850 45 O 0.00014 -0.00965 1.42519 46 O 0.00053 -0.00011 1.39497 47 Ru 0.00010 -0.00187 1.63806 48 Ru -0.00042 0.00788 -2.41052 49 Ru -0.00050 0.04121 0.26601 50 Ru 0.00044 -0.00457 -0.38237 51 Ru 0.00232 -0.04183 -0.22016 52 Ru 0.00241 0.00687 0.02201 53 Ru -0.02073 -0.20751 -0.03618 54 Ru 0.00580 -0.10125 -0.11080 55 Ru 0.00001 0.00191 1.64292 56 Ru -0.00111 0.05461 -2.37463 57 Ru -0.00300 -0.06417 0.36335 58 Ru -0.00233 0.13717 -0.28730 59 Ru 0.00156 0.04250 -0.15297 60 Ru -0.00140 0.01308 0.02716 61 Ru -0.03225 0.18633 -0.06794 62 Ru 0.00057 0.00088 1.65117 63 Ru -0.00101 -0.06491 -2.38916 64 Ru -0.00186 0.03459 0.35081 65 Ru -0.00175 -0.11843 -0.28628 66 Ru -0.00071 0.01813 0.32633 67 Ru -0.00287 -0.02566 0.02763 68 O -0.27469 -0.00403 -0.10943 69 O 0.00776 0.03554 -0.05663 70 O -0.00020 -0.02867 -0.03409 71 O -0.10025 -0.02914 0.00288 72 Ti 0.04177 -0.01755 -0.10136 73 Ti 0.00301 -0.48541 -0.28675 74 Ti -0.00591 0.53560 -0.33988 75 H 0.10794 0.01327 0.34070 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196359 -0.001710 20.157565 ( 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 -0.008295 0.046220 23.343882 ( 0.0000, 0.0000, 0.0000) 9 O 3.196448 0.001500 22.765691 ( 0.0000, 0.0000, 0.0000) 10 O 1.257316 1.554477 21.386648 ( 0.0000, 0.0000, 0.0000) 11 O 5.132898 1.554330 21.383330 ( 0.0000, 0.0000, 0.0000) 12 O -0.002161 0.043211 25.818970 ( 0.0000, 0.0000, 0.0000) 13 O 4.425129 1.561413 24.674658 ( 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 3.195762 3.117490 20.170639 ( 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 -0.010104 3.007460 23.339460 ( 0.0000, 0.0000, 0.0000) 23 O 3.197672 3.107803 22.739209 ( 0.0000, 0.0000, 0.0000) 24 O 1.225069 4.670803 21.439080 ( 0.0000, 0.0000, 0.0000) 25 O 5.165831 4.670830 21.436969 ( 0.0000, 0.0000, 0.0000) 26 O 0.001677 3.083109 25.868939 ( 0.0000, 0.0000, 0.0000) 27 O 4.448433 4.649609 24.717629 ( 0.0000, 0.0000, 0.0000) 28 O 1.939123 4.652310 24.702155 ( 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 6.222957 20.182417 ( 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 -0.014107 6.252278 23.439991 ( 0.0000, 0.0000, 0.0000) 38 O 3.197338 6.230335 22.550820 ( 0.0000, 0.0000, 0.0000) 39 O 1.226108 7.782769 21.432476 ( 0.0000, 0.0000, 0.0000) 40 O 5.163898 7.782973 21.426481 ( 0.0000, 0.0000, 0.0000) 41 O -0.000263 6.196119 26.054618 ( 0.0000, 0.0000, 0.0000) 42 O 4.445405 7.806425 24.760731 ( 0.0000, 0.0000, 0.0000) 43 O 1.938727 7.802583 24.757701 ( 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 -0.002693 0.019296 21.410197 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195411 1.547509 21.470533 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190646 -0.002224 24.939269 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006017 1.536614 24.641971 ( 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 -0.002874 3.100723 21.411538 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195446 4.657239 21.459297 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190370 3.129166 24.901678 ( 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 -0.003333 6.226968 21.467131 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195252 7.801882 21.465257 ( 0.0000, 0.0000, 0.0000) 68 O 3.158586 6.177707 26.789556 ( 0.0000, 0.0000, 0.0000) 69 O 3.172017 3.036329 26.585064 ( 0.0000, 0.0000, 0.0000) 70 O 3.179208 0.121537 26.618987 ( 0.0000, 0.0000, 0.0000) 71 O 1.958422 1.561003 24.664195 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.203709 6.216399 25.136172 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.007676 4.546499 24.847724 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.007837 7.800785 24.779289 ( 0.0000, 0.0000, 0.0000) 75 H 0.722539 6.197979 26.715609 ( 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 10:44:40 -1.95 +inf -547.939418 3 1 iter: 2 10:45:41 -1.66 -2.19 -597.326022 34 1 iter: 3 10:46:41 -1.92 -1.35 -547.324670 35 1 iter: 4 10:47:41 -2.66 -2.61 -547.295009 3 1 iter: 5 10:48:41 -3.36 -2.70 -547.213253 3 1 iter: 6 10:49:41 -3.79 -2.86 -547.187055 3 1 iter: 7 10:50:41 -4.13 -2.94 -547.179689 3 1 iter: 8 10:51:41 -4.07 -2.93 -547.194583 3 1 iter: 9 10:52:42 -4.24 -3.06 -547.171410 3 1 iter: 10 10:53:42 -4.16 -3.26 -547.181690 3 1 iter: 11 10:54:42 -4.43 -3.23 -547.178089 3 1 iter: 12 10:55:41 -4.81 -3.33 -547.173474 3 1 iter: 13 10:56:33 -5.13 -3.39 -547.169791 3 1 iter: 14 10:57:24 -5.25 -3.52 -547.175361 2 1 iter: 15 10:58:16 -5.24 -3.59 -547.169258 3 1 iter: 16 10:59:08 -5.41 -3.46 -547.175232 2 1 iter: 17 10:59:59 -5.49 -3.68 -547.171442 2 1 iter: 18 11:00:51 -5.69 -3.93 -547.171934 2 1 iter: 19 11:01:43 -6.06 -3.82 -547.173201 2 1 iter: 20 11:02:35 -6.05 -3.94 -547.172818 2 1 iter: 21 11:03:27 -6.54 -4.17 -547.172215 2 1 iter: 22 11:04:19 -6.14 -4.27 -547.173461 2 1 iter: 23 11:05:10 -6.63 -4.08 -547.172333 2 1 iter: 24 11:06:02 -6.80 -4.43 -547.172527 2 1 iter: 25 11:06:54 -7.11 -4.47 -547.172826 2 1 iter: 26 11:07:45 -6.92 -4.27 -547.171911 2 1 iter: 27 11:08:37 -6.76 -4.44 -547.172226 2 1 iter: 28 11:09:29 -7.48 -4.82 -547.172139 2 1 Converged after 28 iterations. Dipole moment: (-57.334975, -62.816372, -0.414846) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.626876 Potential: -603.101203 External: +0.000000 XC: -404.451260 Entropy (-ST): -1.734166 Local: +25.620531 -------------------------- Free energy: -548.039222 Extrapolated: -547.172139 Dipole-layer corrected work functions: 5.686599, 6.945206 eV Fermi level: -6.31590 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.41896 0.49136 0 338 -6.34345 0.37896 0 339 -6.30081 0.30823 0 340 -6.25953 0.24180 1 337 -6.38742 0.44770 1 338 -6.35251 0.39367 1 339 -6.32298 0.34512 1 340 -6.31038 0.32413 No gap Forces in eV/Ang: 0 O 0.00098 0.00932 -0.35097 1 O 0.00045 -0.00249 0.49148 2 O -0.46182 -0.00035 -0.66735 3 O 0.46178 -0.00021 -0.66660 4 O -0.00077 0.00839 0.02323 5 O 0.00010 0.02795 0.26231 6 O 0.00952 0.01518 -0.06917 7 O -0.01019 0.01479 -0.07189 8 O 0.00660 -0.26136 -0.02846 9 O -0.00609 -0.00809 0.00527 10 O -0.04302 0.01280 0.05745 11 O 0.04997 0.01239 0.06465 12 O 0.00336 -0.03407 0.14156 13 O 0.05337 -0.01500 -0.00612 14 O 0.00137 -0.00175 -0.35710 15 O 0.00106 0.00831 0.48954 16 O -0.45662 -0.00640 -0.65694 17 O 0.45678 -0.00670 -0.65727 18 O -0.00246 -0.00663 0.01167 19 O -0.00107 -0.01614 0.26076 20 O -0.04388 -0.00792 -0.03013 21 O 0.04306 -0.00716 -0.03372 22 O 0.03275 0.32570 0.04836 23 O -0.00548 0.00575 0.04499 24 O 0.00679 0.00787 -0.00789 25 O -0.00997 0.00294 -0.00998 26 O 0.01029 -0.24164 0.23899 27 O -0.11421 -0.00010 -0.02026 28 O 0.09029 -0.00158 -0.00683 29 O -0.00086 -0.00797 -0.37264 30 O 0.00056 -0.00424 0.54124 31 O -0.45770 0.00778 -0.65959 32 O 0.45784 0.00819 -0.65978 33 O -0.00173 -0.00335 0.00491 34 O 0.00469 0.00433 0.58888 35 O -0.03231 0.00231 -0.04334 36 O 0.03110 0.00223 -0.04551 37 O -0.03306 0.06356 -0.43859 38 O -0.00259 -0.00827 -0.00696 39 O 0.01891 0.00678 -0.02631 40 O -0.02573 0.00985 -0.03234 41 O 0.22557 0.02276 -0.10169 42 O -0.12899 -0.03161 -0.04036 43 O 0.14999 -0.01255 -0.04381 44 O -0.00003 0.00979 1.44058 45 O 0.00010 -0.00987 1.42767 46 O 0.00053 -0.00021 1.39841 47 Ru 0.00012 -0.00167 1.63989 48 Ru -0.00042 0.00717 -2.40638 49 Ru -0.00065 0.04280 0.26893 50 Ru 0.00060 -0.00084 -0.38794 51 Ru 0.00240 -0.04709 -0.16943 52 Ru 0.00405 0.00683 0.05121 53 Ru -0.01564 -0.15142 0.01871 54 Ru 0.00055 -0.02080 0.05446 55 Ru 0.00003 0.00115 1.64419 56 Ru -0.00109 0.05309 -2.37072 57 Ru -0.00332 -0.06482 0.36399 58 Ru -0.00271 0.16588 -0.28297 59 Ru 0.00163 0.03965 -0.11267 60 Ru 0.00005 -0.00519 0.02303 61 Ru -0.02646 0.14153 -0.01629 62 Ru 0.00062 0.00137 1.64825 63 Ru -0.00095 -0.06262 -2.38506 64 Ru -0.00180 0.03359 0.35290 65 Ru -0.00213 -0.15209 -0.28706 66 Ru 0.00033 0.01552 0.29124 67 Ru -0.00127 -0.00682 0.02271 68 O -0.24749 0.01613 -0.08767 69 O 0.00797 0.02918 -0.08916 70 O -0.00120 -0.01913 -0.06303 71 O -0.06754 -0.03317 -0.00287 72 Ti -0.01992 -0.01391 -0.00164 73 Ti 0.03500 0.04917 0.04859 74 Ti 0.03269 0.16214 -0.00906 75 H -0.02336 0.00800 0.16194 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196336 -0.001334 20.158133 ( 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 -0.007979 0.036516 23.345083 ( 0.0000, 0.0000, 0.0000) 9 O 3.196269 0.001023 22.766673 ( 0.0000, 0.0000, 0.0000) 10 O 1.255729 1.554894 21.388614 ( 0.0000, 0.0000, 0.0000) 11 O 5.134665 1.554769 21.385553 ( 0.0000, 0.0000, 0.0000) 12 O -0.002001 0.037902 25.823177 ( 0.0000, 0.0000, 0.0000) 13 O 4.427826 1.560974 24.674620 ( 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 3.195673 3.117146 20.170842 ( 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 -0.009382 3.019418 23.342792 ( 0.0000, 0.0000, 0.0000) 23 O 3.197506 3.108205 22.741500 ( 0.0000, 0.0000, 0.0000) 24 O 1.225242 4.671059 21.438756 ( 0.0000, 0.0000, 0.0000) 25 O 5.165564 4.670902 21.436575 ( 0.0000, 0.0000, 0.0000) 26 O 0.002170 3.080768 25.876671 ( 0.0000, 0.0000, 0.0000) 27 O 4.446037 4.651761 24.717731 ( 0.0000, 0.0000, 0.0000) 28 O 1.940482 4.654414 24.703180 ( 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 3.195571 6.222837 20.182577 ( 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 -0.015168 6.255570 23.428664 ( 0.0000, 0.0000, 0.0000) 38 O 3.197256 6.230115 22.551277 ( 0.0000, 0.0000, 0.0000) 39 O 1.226649 7.782947 21.431697 ( 0.0000, 0.0000, 0.0000) 40 O 5.163154 7.783277 21.425584 ( 0.0000, 0.0000, 0.0000) 41 O 0.005476 6.196594 26.061065 ( 0.0000, 0.0000, 0.0000) 42 O 4.442456 7.803351 24.760045 ( 0.0000, 0.0000, 0.0000) 43 O 1.942142 7.800050 24.757458 ( 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 -0.002615 0.017816 21.403518 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195521 1.547735 21.471657 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190087 -0.006915 24.939055 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005947 1.534462 24.639600 ( 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 -0.002814 3.102088 21.407008 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195421 4.657363 21.459913 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189452 3.133193 24.900258 ( 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 -0.003372 6.227486 21.476407 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195176 7.801353 21.465880 ( 0.0000, 0.0000, 0.0000) 68 O 3.149181 6.178137 26.785976 ( 0.0000, 0.0000, 0.0000) 69 O 3.172296 3.037463 26.582300 ( 0.0000, 0.0000, 0.0000) 70 O 3.179198 0.120635 26.617029 ( 0.0000, 0.0000, 0.0000) 71 O 1.955480 1.559935 24.664320 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.204382 6.215871 25.134050 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.007399 4.533350 24.840830 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.007521 7.818345 24.769712 ( 0.0000, 0.0000, 0.0000) 75 H 0.725274 6.198391 26.725959 ( 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 11:11:32 -2.25 +inf -547.370916 3 1 iter: 2 11:12:32 -2.36 -2.54 -558.014176 3 1 iter: 3 11:13:34 -2.59 -1.59 -547.287523 4 1 iter: 4 11:14:37 -3.35 -2.78 -547.267623 3 1 iter: 5 11:15:39 -3.84 -2.74 -547.252426 3 1 iter: 6 11:16:42 -4.16 -2.87 -547.204373 3 1 iter: 7 11:17:44 -4.76 -3.03 -547.201666 2 1 iter: 8 11:18:47 -4.63 -3.25 -547.196287 3 1 iter: 9 11:19:49 -4.93 -3.01 -547.194940 3 1 iter: 10 11:20:52 -4.65 -3.33 -547.210751 2 1 iter: 11 11:21:54 -4.89 -3.10 -547.192884 3 1 iter: 12 11:22:57 -4.96 -3.48 -547.202703 3 1 iter: 13 11:23:59 -5.07 -3.34 -547.197501 3 1 iter: 14 11:25:02 -5.22 -3.52 -547.194160 2 1 iter: 15 11:26:05 -5.58 -3.92 -547.194014 2 1 iter: 16 11:27:07 -5.87 -3.96 -547.195309 2 1 iter: 17 11:28:09 -5.82 -3.90 -547.193758 2 1 iter: 18 11:29:12 -6.09 -4.11 -547.194643 2 1 iter: 19 11:30:14 -6.68 -4.24 -547.194441 2 1 iter: 20 11:31:17 -6.81 -4.20 -547.194090 2 1 iter: 21 11:32:19 -6.60 -4.34 -547.194790 2 1 iter: 22 11:33:22 -6.60 -4.32 -547.194055 2 1 iter: 23 11:34:24 -6.87 -4.53 -547.194657 2 1 iter: 24 11:35:27 -7.24 -4.45 -547.194141 2 1 iter: 25 11:36:29 -7.47 -4.63 -547.194358 2 1 Converged after 25 iterations. Dipole moment: (-57.703179, -61.389246, -0.428055) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.619998 Potential: -603.143016 External: +0.000000 XC: -404.408788 Entropy (-ST): -1.733987 Local: +25.604441 -------------------------- Free energy: -548.061352 Extrapolated: -547.194358 Dipole-layer corrected work functions: 5.685868, 6.984550 eV Fermi level: -6.33521 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43846 0.49160 0 338 -6.36321 0.37970 0 339 -6.32116 0.30995 0 340 -6.27561 0.23685 1 337 -6.40274 0.44179 1 338 -6.37234 0.39452 1 339 -6.34649 0.35211 1 340 -6.33052 0.32552 No gap Forces in eV/Ang: 0 O 0.00107 0.01281 -0.35399 1 O 0.00049 -0.00389 0.49196 2 O -0.46191 -0.00034 -0.66719 3 O 0.46184 -0.00019 -0.66636 4 O -0.00108 0.00697 0.03045 5 O -0.00018 0.03541 0.22680 6 O 0.00704 0.01482 -0.06665 7 O -0.00773 0.01438 -0.06964 8 O 0.03204 -0.19140 -0.06412 9 O -0.00713 -0.00171 -0.00981 10 O -0.03653 0.01238 0.05289 11 O 0.04358 0.01208 0.05935 12 O 0.00123 0.00806 0.15812 13 O 0.01771 -0.01999 -0.00339 14 O 0.00143 -0.00617 -0.35897 15 O 0.00114 0.00969 0.48996 16 O -0.45650 -0.00666 -0.65625 17 O 0.45663 -0.00699 -0.65659 18 O -0.00246 -0.00308 0.02007 19 O -0.00165 -0.01773 0.24020 20 O -0.04382 -0.00820 -0.02931 21 O 0.04293 -0.00732 -0.03298 22 O 0.03483 0.28355 0.04236 23 O -0.00664 0.00003 0.03990 24 O 0.00977 0.00964 -0.00610 25 O -0.01213 0.00415 -0.00892 26 O 0.00214 -0.23718 0.16817 27 O -0.05464 -0.01145 -0.02670 28 O 0.05633 -0.02746 -0.03766 29 O -0.00092 -0.00607 -0.36762 30 O 0.00060 -0.00431 0.54250 31 O -0.45757 0.00798 -0.65889 32 O 0.45768 0.00844 -0.65907 33 O -0.00142 -0.00439 0.00267 34 O 0.00485 0.00462 0.60523 35 O -0.03325 0.00278 -0.04202 36 O 0.03203 0.00260 -0.04420 37 O -0.02792 0.01165 -0.34600 38 O -0.00374 -0.00962 -0.01247 39 O 0.02380 0.00615 -0.03146 40 O -0.03103 0.00805 -0.04343 41 O 0.19696 0.02026 -0.32461 42 O -0.08519 -0.01847 -0.05229 43 O 0.10883 0.00542 -0.08768 44 O -0.00004 0.00979 1.44274 45 O 0.00007 -0.00999 1.43032 46 O 0.00052 -0.00013 1.40188 47 Ru 0.00013 -0.00176 1.64140 48 Ru -0.00042 0.00643 -2.40167 49 Ru -0.00083 0.04461 0.27571 50 Ru 0.00079 0.00213 -0.39519 51 Ru 0.00268 -0.04547 -0.10077 52 Ru 0.00433 0.00505 0.06272 53 Ru -0.00245 -0.05534 -0.00209 54 Ru -0.00464 0.04019 0.09223 55 Ru 0.00005 0.00072 1.64508 56 Ru -0.00108 0.05187 -2.36624 57 Ru -0.00369 -0.06543 0.36792 58 Ru -0.00289 0.19333 -0.27803 59 Ru 0.00355 0.03330 -0.05153 60 Ru 0.00059 -0.01028 0.01137 61 Ru -0.01199 0.04267 -0.03379 62 Ru 0.00068 0.00183 1.64603 63 Ru -0.00091 -0.06058 -2.38053 64 Ru -0.00183 0.03253 0.35859 65 Ru -0.00245 -0.18484 -0.28678 66 Ru -0.00058 0.00690 0.14995 67 Ru -0.00040 0.00086 0.00995 68 O -0.22518 0.03427 -0.01457 69 O 0.00696 0.01769 -0.05987 70 O -0.00329 -0.00715 -0.03301 71 O -0.04170 -0.03442 0.00150 72 Ti -0.05340 -0.00580 0.02634 73 Ti 0.04164 0.12698 0.19286 74 Ti 0.04609 -0.01571 0.19770 75 H -0.04286 0.00789 0.10751 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196294 -0.000889 20.159229 ( 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 -0.006948 0.025098 23.344783 ( 0.0000, 0.0000, 0.0000) 9 O 3.195976 0.000609 22.767272 ( 0.0000, 0.0000, 0.0000) 10 O 1.253725 1.555478 21.391247 ( 0.0000, 0.0000, 0.0000) 11 O 5.136951 1.555369 21.388522 ( 0.0000, 0.0000, 0.0000) 12 O -0.001844 0.033464 25.829876 ( 0.0000, 0.0000, 0.0000) 13 O 4.430244 1.560190 24.674581 ( 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 3.195550 3.116813 20.171441 ( 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 -0.008126 3.034685 23.346466 ( 0.0000, 0.0000, 0.0000) 23 O 3.197233 3.108529 22.744210 ( 0.0000, 0.0000, 0.0000) 24 O 1.225592 4.671470 21.438384 ( 0.0000, 0.0000, 0.0000) 25 O 5.165097 4.671048 21.436083 ( 0.0000, 0.0000, 0.0000) 26 O 0.002587 3.074853 25.885943 ( 0.0000, 0.0000, 0.0000) 27 O 4.443567 4.653507 24.717346 ( 0.0000, 0.0000, 0.0000) 28 O 1.942240 4.655746 24.703259 ( 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 3.195487 6.222645 20.182746 ( 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 -0.016567 6.258320 23.413589 ( 0.0000, 0.0000, 0.0000) 38 O 3.197108 6.229742 22.551451 ( 0.0000, 0.0000, 0.0000) 39 O 1.227590 7.783207 21.430424 ( 0.0000, 0.0000, 0.0000) 40 O 5.161906 7.783673 21.423951 ( 0.0000, 0.0000, 0.0000) 41 O 0.014309 6.197346 26.060824 ( 0.0000, 0.0000, 0.0000) 42 O 4.438834 7.800263 24.758477 ( 0.0000, 0.0000, 0.0000) 43 O 1.946597 7.797883 24.755442 ( 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 -0.002497 0.015729 21.396374 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195698 1.548009 21.473843 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189676 -0.011112 24.938351 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006011 1.533753 24.639168 ( 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 -0.002684 3.103825 21.402585 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195414 4.657240 21.460552 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.188562 3.136554 24.897960 ( 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 -0.003428 6.227992 21.486001 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195107 7.800974 21.466491 ( 0.0000, 0.0000, 0.0000) 68 O 3.136994 6.179244 26.783527 ( 0.0000, 0.0000, 0.0000) 69 O 3.172649 3.038684 26.579301 ( 0.0000, 0.0000, 0.0000) 70 O 3.179107 0.119818 26.615213 ( 0.0000, 0.0000, 0.0000) 71 O 1.952343 1.558368 24.664522 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.203840 6.215376 25.132311 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.006422 4.523412 24.838588 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.006396 7.833234 24.765576 ( 0.0000, 0.0000, 0.0000) 75 H 0.726394 6.198896 26.736269 ( 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 11:38:57 -2.28 +inf -547.438181 3 1 iter: 2 11:39:57 -2.08 -2.43 -564.700632 3 1 iter: 3 11:40:57 -2.36 -1.52 -547.459054 3 1 iter: 4 11:41:57 -2.98 -2.52 -547.244501 3 1 iter: 5 11:42:57 -3.48 -2.88 -547.223794 3 1 iter: 6 11:43:57 -3.90 -3.15 -547.212910 3 1 iter: 7 11:44:57 -4.51 -3.27 -547.217233 3 1 iter: 8 11:45:57 -4.52 -3.33 -547.212160 2 1 iter: 9 11:46:57 -4.52 -3.51 -547.210072 2 1 iter: 10 11:47:58 -4.90 -3.41 -547.215499 2 1 iter: 11 11:48:58 -4.98 -3.42 -547.210406 2 1 iter: 12 11:49:57 -5.22 -3.51 -547.210594 3 1 iter: 13 11:50:57 -5.26 -3.67 -547.216300 3 1 iter: 14 11:51:57 -5.45 -3.52 -547.211738 3 1 iter: 15 11:52:57 -5.77 -3.97 -547.212149 2 1 iter: 16 11:53:57 -6.14 -3.97 -547.212213 2 1 iter: 17 11:54:57 -6.07 -3.96 -547.210480 2 1 iter: 18 11:55:57 -6.20 -3.84 -547.211998 2 1 iter: 19 11:56:57 -6.63 -4.02 -547.212348 2 1 iter: 20 11:57:57 -6.61 -4.04 -547.211126 2 1 iter: 21 11:58:57 -6.75 -4.37 -547.211715 2 1 iter: 22 11:59:57 -6.57 -4.26 -547.210986 2 1 iter: 23 12:00:57 -6.65 -4.49 -547.211105 2 1 iter: 24 12:01:58 -6.99 -4.49 -547.211596 2 1 iter: 25 12:02:58 -7.14 -4.36 -547.211158 2 1 iter: 26 12:03:58 -7.36 -4.69 -547.211038 2 1 iter: 27 12:04:58 -7.55 -4.73 -547.211294 2 1 Converged after 27 iterations. Dipole moment: (-58.326788, -59.843544, -0.434620) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.440711 Potential: -603.028923 External: +0.000000 XC: -404.350559 Entropy (-ST): -1.735179 Local: +25.595066 -------------------------- Free energy: -548.078884 Extrapolated: -547.211294 Dipole-layer corrected work functions: 5.686395, 7.004996 eV Fermi level: -6.34570 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44854 0.49108 0 338 -6.37407 0.38031 0 339 -6.33217 0.31083 0 340 -6.28360 0.23304 1 337 -6.40923 0.43580 1 338 -6.38306 0.39489 1 339 -6.36094 0.35870 1 340 -6.34156 0.32645 No gap Forces in eV/Ang: 0 O 0.00117 0.01657 -0.35941 1 O 0.00054 -0.00548 0.49352 2 O -0.46220 -0.00027 -0.66817 3 O 0.46207 -0.00012 -0.66727 4 O -0.00169 0.00881 0.02843 5 O -0.00063 0.04340 0.18183 6 O 0.00465 0.01436 -0.06506 7 O -0.00539 0.01388 -0.06848 8 O 0.03051 -0.05920 -0.06399 9 O -0.00682 0.00536 -0.01786 10 O -0.02540 0.01142 0.03793 11 O 0.03179 0.01263 0.04792 12 O 0.00006 0.01955 0.13957 13 O -0.00880 -0.02102 -0.00151 14 O 0.00150 -0.01017 -0.36293 15 O 0.00126 0.01117 0.49095 16 O -0.45677 -0.00694 -0.65679 17 O 0.45686 -0.00730 -0.65712 18 O -0.00257 -0.00201 0.02315 19 O -0.00231 -0.01867 0.22010 20 O -0.04342 -0.00861 -0.02969 21 O 0.04249 -0.00756 -0.03341 22 O 0.01780 0.21149 0.00550 23 O -0.00599 -0.00444 0.04697 24 O 0.01200 0.00924 -0.00567 25 O -0.01257 0.00279 -0.00913 26 O 0.00118 -0.13526 0.07834 27 O 0.03277 -0.00734 -0.02202 28 O -0.00143 -0.04031 -0.05675 29 O -0.00104 -0.00459 -0.36378 30 O 0.00064 -0.00433 0.54312 31 O -0.45773 0.00813 -0.65935 32 O 0.45779 0.00862 -0.65953 33 O -0.00088 -0.00535 -0.00367 34 O 0.00532 0.00535 0.62181 35 O -0.03399 0.00350 -0.04152 36 O 0.03277 0.00318 -0.04368 37 O -0.00200 -0.01301 -0.16430 38 O -0.00441 -0.00928 -0.01051 39 O 0.02604 0.00190 -0.03687 40 O -0.03186 0.00237 -0.05334 41 O 0.18093 0.01008 -0.39081 42 O -0.00350 -0.01799 -0.05247 43 O 0.03518 0.01083 -0.11546 44 O -0.00004 0.00985 1.44025 45 O 0.00007 -0.01002 1.42850 46 O 0.00049 -0.00021 1.40089 47 Ru 0.00014 -0.00179 1.64223 48 Ru -0.00043 0.00573 -2.40400 49 Ru -0.00112 0.04706 0.28326 50 Ru 0.00099 0.00603 -0.40639 51 Ru 0.00392 -0.03934 -0.01063 52 Ru 0.00323 0.00456 0.05394 53 Ru 0.01036 0.02668 -0.01353 54 Ru -0.00661 0.05333 0.06698 55 Ru 0.00006 0.00047 1.64523 56 Ru -0.00105 0.05047 -2.36913 57 Ru -0.00421 -0.06594 0.37185 58 Ru -0.00298 0.22182 -0.27688 59 Ru 0.00581 0.03188 0.01858 60 Ru 0.00055 -0.00129 -0.00524 61 Ru 0.00431 -0.05062 -0.04196 62 Ru 0.00075 0.00200 1.64260 63 Ru -0.00088 -0.05838 -2.38308 64 Ru -0.00189 0.03085 0.36171 65 Ru -0.00272 -0.22040 -0.29160 66 Ru -0.00306 -0.00139 -0.02144 67 Ru -0.00069 -0.00787 -0.01050 68 O -0.19457 0.03871 0.04907 69 O 0.00466 0.00647 -0.04022 70 O -0.00462 -0.00150 -0.01947 71 O -0.02012 -0.02614 0.01023 72 Ti -0.07267 -0.00043 0.05652 73 Ti 0.03499 0.07655 0.27650 74 Ti 0.03847 -0.07385 0.33138 75 H -0.08682 0.01010 0.01977 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru O O ORu O O Ru RuO O Ru O O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.196226 -0.000360 20.160655 ( 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 -0.005628 0.015381 23.343158 ( 0.0000, 0.0000, 0.0000) 9 O 3.195610 0.000416 22.767319 ( 0.0000, 0.0000, 0.0000) 10 O 1.251677 1.556166 21.394025 ( 0.0000, 0.0000, 0.0000) 11 O 5.139352 1.556096 21.391782 ( 0.0000, 0.0000, 0.0000) 12 O -0.001716 0.030602 25.837933 ( 0.0000, 0.0000, 0.0000) 13 O 4.431861 1.559149 24.674528 ( 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 3.195402 3.116518 20.172385 ( 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 -0.006827 3.050667 23.349151 ( 0.0000, 0.0000, 0.0000) 23 O 3.196901 3.108679 22.747260 ( 0.0000, 0.0000, 0.0000) 24 O 1.226117 4.671973 21.437985 ( 0.0000, 0.0000, 0.0000) 25 O 5.164474 4.671214 21.435521 ( 0.0000, 0.0000, 0.0000) 26 O 0.002947 3.067479 25.894698 ( 0.0000, 0.0000, 0.0000) 27 O 4.442423 4.654643 24.716589 ( 0.0000, 0.0000, 0.0000) 28 O 1.943509 4.655886 24.702111 ( 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 3.195406 6.222385 20.182784 ( 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 -0.017626 6.260178 23.398785 ( 0.0000, 0.0000, 0.0000) 38 O 3.196902 6.229262 22.551348 ( 0.0000, 0.0000, 0.0000) 39 O 1.228862 7.783437 21.428670 ( 0.0000, 0.0000, 0.0000) 40 O 5.160280 7.784015 21.421573 ( 0.0000, 0.0000, 0.0000) 41 O 0.025536 6.198131 26.053271 ( 0.0000, 0.0000, 0.0000) 42 O 4.436084 7.797548 24.756193 ( 0.0000, 0.0000, 0.0000) 43 O 1.950679 7.796476 24.751481 ( 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 -0.002322 0.013314 21.390830 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195899 1.548321 21.476640 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189599 -0.013730 24.937369 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006196 1.534310 24.640223 ( 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 -0.002463 3.105835 21.399689 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195421 4.657128 21.460919 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187995 3.138033 24.895163 ( 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 -0.003540 6.228348 21.492762 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195039 7.800501 21.466717 ( 0.0000, 0.0000, 0.0000) 68 O 3.123623 6.180851 26.783045 ( 0.0000, 0.0000, 0.0000) 69 O 3.173005 3.039741 26.576332 ( 0.0000, 0.0000, 0.0000) 70 O 3.178933 0.119175 26.613566 ( 0.0000, 0.0000, 0.0000) 71 O 1.949561 1.556639 24.664910 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.201874 6.214992 25.131905 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004937 4.517438 24.842733 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004782 7.843183 24.769374 ( 0.0000, 0.0000, 0.0000) 75 H 0.724684 6.199493 26.743752 ( 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 12:07:03 -2.40 +inf -547.372553 3 1 iter: 2 12:07:55 -2.37 -2.56 -555.047623 3 1 iter: 3 12:08:47 -2.55 -1.70 -547.416099 3 1 iter: 4 12:09:40 -3.18 -2.45 -547.281782 3 1 iter: 5 12:10:32 -4.01 -2.74 -547.248305 3 1 iter: 6 12:11:23 -4.36 -3.03 -547.232670 3 1 iter: 7 12:12:15 -4.69 -3.31 -547.229334 2 1 iter: 8 12:13:07 -4.81 -3.47 -547.230457 2 1 iter: 9 12:13:59 -4.82 -3.42 -547.225256 2 1 iter: 10 12:14:51 -4.93 -3.44 -547.224720 2 1 iter: 11 12:15:42 -5.28 -3.40 -547.234606 2 1 iter: 12 12:16:34 -5.21 -3.30 -547.226523 3 1 iter: 13 12:17:26 -5.19 -3.75 -547.226335 3 1 iter: 14 12:18:18 -5.53 -3.82 -547.225739 2 1 iter: 15 12:19:10 -5.94 -4.05 -547.227071 2 1 iter: 16 12:20:02 -6.25 -3.94 -547.225707 2 1 iter: 17 12:21:02 -6.72 -4.12 -547.226394 2 1 iter: 18 12:22:04 -6.65 -4.20 -547.226262 2 1 iter: 19 12:23:06 -6.91 -4.19 -547.226246 2 1 iter: 20 12:24:08 -6.85 -4.31 -547.225904 2 1 iter: 21 12:25:11 -6.80 -4.44 -547.226561 2 1 iter: 22 12:26:12 -6.84 -4.26 -547.225952 2 1 iter: 23 12:27:14 -6.91 -4.62 -547.225786 2 1 iter: 24 12:28:16 -7.02 -4.50 -547.226171 2 1 iter: 25 12:29:18 -7.39 -4.63 -547.226112 2 1 iter: 26 12:30:20 -7.73 -4.77 -547.225947 2 1 Converged after 26 iterations. Dipole moment: (-59.118023, -58.587913, -0.433344) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.305569 Potential: -602.935028 External: +0.000000 XC: -404.316221 Entropy (-ST): -1.736625 Local: +25.588046 -------------------------- Free energy: -548.094260 Extrapolated: -547.225947 Dipole-layer corrected work functions: 5.686822, 7.001551 eV Fermi level: -6.34419 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44677 0.49074 0 338 -6.37304 0.38110 0 339 -6.33040 0.31039 0 340 -6.28074 0.23100 1 337 -6.40468 0.43118 1 338 -6.38183 0.39534 1 339 -6.36273 0.36416 1 340 -6.34059 0.32734 No gap Forces in eV/Ang: 0 O 0.00124 0.01973 -0.36362 1 O 0.00062 -0.00712 0.49560 2 O -0.46249 -0.00023 -0.66882 3 O 0.46231 -0.00007 -0.66786 4 O -0.00242 0.01176 0.01614 5 O -0.00088 0.04979 0.14465 6 O 0.00227 0.01384 -0.06353 7 O -0.00307 0.01334 -0.06748 8 O 0.01603 0.02762 -0.00360 9 O -0.00421 0.01034 -0.01808 10 O -0.02064 0.01205 0.02905 11 O 0.01766 0.01337 0.03645 12 O 0.00378 0.00678 0.08932 13 O -0.01607 -0.01889 -0.00400 14 O 0.00153 -0.01327 -0.36595 15 O 0.00138 0.01250 0.49227 16 O -0.45701 -0.00710 -0.65708 17 O 0.45706 -0.00750 -0.65740 18 O -0.00274 -0.00301 0.01862 19 O -0.00269 -0.01828 0.20943 20 O -0.04328 -0.00920 -0.02993 21 O 0.04232 -0.00803 -0.03376 22 O 0.00081 0.08880 0.05073 23 O -0.00156 -0.00671 0.05186 24 O 0.01394 0.00790 -0.01481 25 O -0.01246 0.00052 -0.01882 26 O 0.00925 0.01173 0.00576 27 O 0.09663 0.00944 -0.00225 28 O -0.04976 -0.03551 -0.06203 29 O -0.00118 -0.00361 -0.36203 30 O 0.00068 -0.00414 0.54377 31 O -0.45780 0.00817 -0.65950 32 O 0.45784 0.00870 -0.65967 33 O -0.00039 -0.00614 -0.00961 34 O 0.00549 0.00611 0.62827 35 O -0.03491 0.00447 -0.04057 36 O 0.03371 0.00408 -0.04271 37 O 0.00867 -0.01482 0.03629 38 O -0.00482 -0.00733 -0.00683 39 O 0.02692 -0.00409 -0.05162 40 O -0.02853 -0.00716 -0.06633 41 O 0.17435 -0.02146 -0.36092 42 O 0.07809 -0.03225 -0.03628 43 O -0.03330 -0.00054 -0.10610 44 O -0.00001 0.01007 1.43846 45 O 0.00007 -0.01016 1.42747 46 O 0.00045 -0.00037 1.40053 47 Ru 0.00015 -0.00173 1.64416 48 Ru -0.00047 0.00493 -2.40483 49 Ru -0.00147 0.05053 0.29428 50 Ru 0.00113 0.00982 -0.41547 51 Ru 0.00383 -0.01198 0.08580 52 Ru 0.00207 0.00554 0.03123 53 Ru 0.01973 0.07535 -0.03303 54 Ru -0.00655 0.03571 -0.03770 55 Ru 0.00006 0.00025 1.64667 56 Ru -0.00103 0.04922 -2.37012 57 Ru -0.00478 -0.06676 0.37940 58 Ru -0.00293 0.24022 -0.27935 59 Ru 0.00601 0.02063 0.08195 60 Ru -0.00025 0.00683 -0.01432 61 Ru 0.01873 -0.10949 -0.05236 62 Ru 0.00080 0.00198 1.64152 63 Ru -0.00086 -0.05625 -2.38362 64 Ru -0.00192 0.02866 0.36363 65 Ru -0.00288 -0.24574 -0.30014 66 Ru -0.00341 -0.00770 -0.17224 67 Ru -0.00220 -0.01873 -0.02758 68 O -0.16629 0.01465 0.06518 69 O 0.00252 -0.00625 -0.01871 70 O -0.00422 0.00116 -0.00865 71 O 0.00041 -0.00958 0.01457 72 Ti -0.06711 -0.00497 0.06761 73 Ti 0.00795 -0.01669 0.26527 74 Ti 0.01751 -0.02098 0.33002 75 H -0.11297 0.01623 -0.03328 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196106 0.000391 20.162348 ( 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 -0.004133 0.006838 23.341435 ( 0.0000, 0.0000, 0.0000) 9 O 3.195177 0.000490 22.766851 ( 0.0000, 0.0000, 0.0000) 10 O 1.249283 1.557094 21.397308 ( 0.0000, 0.0000, 0.0000) 11 O 5.141982 1.557078 21.395658 ( 0.0000, 0.0000, 0.0000) 12 O -0.001490 0.028677 25.847495 ( 0.0000, 0.0000, 0.0000) 13 O 4.432950 1.557747 24.674349 ( 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 3.195202 3.116183 20.173687 ( 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 -0.005534 3.067290 23.352835 ( 0.0000, 0.0000, 0.0000) 23 O 3.196569 3.108647 22.751144 ( 0.0000, 0.0000, 0.0000) 24 O 1.226932 4.672620 21.437247 ( 0.0000, 0.0000, 0.0000) 25 O 5.163599 4.671380 21.434540 ( 0.0000, 0.0000, 0.0000) 26 O 0.003515 3.060010 25.903251 ( 0.0000, 0.0000, 0.0000) 27 O 4.443154 4.655616 24.715768 ( 0.0000, 0.0000, 0.0000) 28 O 1.943903 4.654956 24.699509 ( 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 3.195323 6.222005 20.182607 ( 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 -0.018502 6.261528 23.385193 ( 0.0000, 0.0000, 0.0000) 38 O 3.196600 6.228644 22.550985 ( 0.0000, 0.0000, 0.0000) 39 O 1.230673 7.783562 21.425805 ( 0.0000, 0.0000, 0.0000) 40 O 5.158109 7.784164 21.417808 ( 0.0000, 0.0000, 0.0000) 41 O 0.040740 6.198343 26.037468 ( 0.0000, 0.0000, 0.0000) 42 O 4.435016 7.794530 24.753207 ( 0.0000, 0.0000, 0.0000) 43 O 1.954069 7.795399 24.745367 ( 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 -0.002077 0.010853 21.387734 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196140 1.548747 21.480016 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.189964 -0.014732 24.935678 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006514 1.535736 24.640693 ( 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 -0.002132 3.108142 21.398897 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195423 4.657116 21.461011 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.187881 3.137265 24.891364 ( 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 -0.003704 6.228522 21.495465 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194925 7.799678 21.466354 ( 0.0000, 0.0000, 0.0000) 68 O 3.107473 6.182558 26.784148 ( 0.0000, 0.0000, 0.0000) 69 O 3.173391 3.040562 26.573213 ( 0.0000, 0.0000, 0.0000) 70 O 3.178673 0.118633 26.611903 ( 0.0000, 0.0000, 0.0000) 71 O 1.947064 1.554827 24.665553 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.198418 6.214488 25.133064 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003303 4.513573 24.853450 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002825 7.850741 24.781119 ( 0.0000, 0.0000, 0.0000) 75 H 0.719672 6.200409 26.749028 ( 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 12:32:50 -2.30 +inf -547.327618 3 1 iter: 2 12:33:52 -2.82 -2.72 -547.503480 3 1 iter: 3 12:34:54 -3.30 -2.39 -547.589268 4 1 iter: 4 12:35:56 -3.48 -2.37 -547.307237 3 1 iter: 5 12:36:58 -4.15 -2.61 -547.247123 3 1 iter: 6 12:38:00 -4.51 -3.29 -547.243004 3 1 iter: 7 12:39:02 -4.50 -3.27 -547.242481 2 1 iter: 8 12:40:05 -4.73 -3.46 -547.244054 2 1 iter: 9 12:41:07 -4.82 -3.56 -547.243534 3 1 iter: 10 12:42:08 -5.15 -3.40 -547.241261 3 1 iter: 11 12:43:11 -5.04 -3.52 -547.248285 3 1 iter: 12 12:44:13 -5.47 -3.44 -547.243632 2 1 iter: 13 12:45:15 -5.55 -3.87 -547.243037 2 1 iter: 14 12:46:17 -5.68 -4.03 -547.245179 2 1 iter: 15 12:47:18 -5.95 -3.68 -547.243010 2 1 iter: 16 12:48:17 -6.10 -4.05 -547.242752 2 1 iter: 17 12:49:17 -6.51 -4.04 -547.243161 2 1 iter: 18 12:50:17 -6.30 -4.13 -547.243130 2 1 iter: 19 12:51:17 -6.29 -4.16 -547.242231 2 1 iter: 20 12:52:18 -6.74 -4.28 -547.242801 2 1 iter: 21 12:53:18 -6.92 -4.40 -547.242454 2 1 iter: 22 12:54:19 -7.15 -4.45 -547.242531 2 1 iter: 23 12:55:19 -7.04 -4.50 -547.242415 2 1 iter: 24 12:56:19 -7.05 -4.49 -547.242818 2 1 iter: 25 12:57:20 -7.31 -4.68 -547.242451 2 1 iter: 26 12:58:20 -7.66 -4.67 -547.242608 2 1 Converged after 26 iterations. Dipole moment: (-60.105557, -57.594545, -0.427258) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.215216 Potential: -602.870781 External: +0.000000 XC: -404.302793 Entropy (-ST): -1.737118 Local: +25.584309 -------------------------- Free energy: -548.111167 Extrapolated: -547.242608 Dipole-layer corrected work functions: 5.686652, 6.982916 eV Fermi level: -6.33478 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43749 0.49090 0 338 -6.36459 0.38265 0 339 -6.32007 0.30885 0 340 -6.27103 0.23054 1 337 -6.39240 0.42679 1 338 -6.37295 0.39619 1 339 -6.35617 0.36885 1 340 -6.33186 0.32845 No gap Forces in eV/Ang: 0 O 0.00129 0.02355 -0.36687 1 O 0.00072 -0.00879 0.49747 2 O -0.46322 -0.00017 -0.66884 3 O 0.46301 -0.00001 -0.66784 4 O -0.00344 0.01523 -0.00113 5 O -0.00086 0.05724 0.12401 6 O -0.00021 0.01335 -0.06206 7 O -0.00067 0.01282 -0.06671 8 O 0.00620 0.10179 0.07291 9 O 0.00172 0.01392 -0.01529 10 O -0.02406 0.01623 0.03544 11 O 0.00932 0.01717 0.03458 12 O 0.00737 -0.02435 0.06954 13 O -0.00449 -0.01606 -0.01491 14 O 0.00152 -0.01676 -0.36832 15 O 0.00154 0.01360 0.49324 16 O -0.45757 -0.00713 -0.65700 17 O 0.45759 -0.00756 -0.65729 18 O -0.00286 -0.00589 0.00803 19 O -0.00265 -0.01728 0.21339 20 O -0.04295 -0.01016 -0.02989 21 O 0.04197 -0.00895 -0.03385 22 O 0.00095 -0.00988 0.09777 23 O 0.00403 -0.00920 0.04122 24 O 0.01261 0.00261 -0.03065 25 O -0.01025 -0.00433 -0.03532 26 O 0.00998 0.06497 0.01642 27 O 0.11229 0.02296 0.03516 28 O -0.06267 -0.03393 -0.06012 29 O -0.00129 -0.00286 -0.36201 30 O 0.00071 -0.00370 0.54410 31 O -0.45812 0.00806 -0.65921 32 O 0.45814 0.00861 -0.65937 33 O -0.00025 -0.00706 -0.01221 34 O 0.00554 0.00576 0.62519 35 O -0.03581 0.00583 -0.03904 36 O 0.03463 0.00541 -0.04111 37 O 0.01935 -0.03366 0.16529 38 O -0.00331 -0.00347 -0.00560 39 O 0.02407 -0.00788 -0.07644 40 O -0.01310 -0.01634 -0.07516 41 O 0.09147 -0.00063 -0.21912 42 O 0.12740 -0.04684 -0.00817 43 O -0.07251 -0.01445 -0.07545 44 O 0.00002 0.01042 1.43788 45 O 0.00009 -0.01033 1.42785 46 O 0.00041 -0.00070 1.40128 47 Ru 0.00016 -0.00173 1.64731 48 Ru -0.00056 0.00392 -2.40227 49 Ru -0.00195 0.05514 0.30894 50 Ru 0.00118 0.01252 -0.41801 51 Ru 0.00046 0.02095 0.16515 52 Ru 0.00027 0.00842 -0.00546 53 Ru 0.02327 0.06323 -0.03729 54 Ru -0.00074 -0.00303 -0.15615 55 Ru 0.00005 0.00020 1.64952 56 Ru -0.00101 0.04827 -2.36780 57 Ru -0.00549 -0.06747 0.39095 58 Ru -0.00277 0.24712 -0.28474 59 Ru 0.00232 0.00357 0.13219 60 Ru -0.00086 0.01058 -0.01219 61 Ru 0.02549 -0.09970 -0.03572 62 Ru 0.00085 0.00178 1.64215 63 Ru -0.00086 -0.05417 -2.38063 64 Ru -0.00186 0.02567 0.36253 65 Ru -0.00300 -0.25877 -0.31170 66 Ru -0.00337 -0.00657 -0.21957 67 Ru -0.00328 -0.02852 -0.03678 68 O -0.15611 0.00867 0.06335 69 O 0.00124 -0.01801 -0.01472 70 O -0.00163 -0.00031 -0.01347 71 O 0.01540 0.00768 0.00597 72 Ti -0.03831 -0.01995 0.04620 73 Ti -0.03196 -0.12696 0.14378 74 Ti -0.01700 0.09630 0.20386 75 H -0.12457 0.01965 -0.07331 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.195905 0.001510 20.164073 ( 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 -0.002419 -0.000402 23.341274 ( 0.0000, 0.0000, 0.0000) 9 O 3.194780 0.000846 22.766051 ( 0.0000, 0.0000, 0.0000) 10 O 1.246156 1.558449 21.401676 ( 0.0000, 0.0000, 0.0000) 11 O 5.145025 1.558502 21.400585 ( 0.0000, 0.0000, 0.0000) 12 O -0.001090 0.026136 25.859291 ( 0.0000, 0.0000, 0.0000) 13 O 4.434203 1.555934 24.673759 ( 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 3.194930 3.115687 20.175181 ( 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 -0.003996 3.084909 23.358898 ( 0.0000, 0.0000, 0.0000) 23 O 3.196313 3.108421 22.755989 ( 0.0000, 0.0000, 0.0000) 24 O 1.228035 4.673331 21.435756 ( 0.0000, 0.0000, 0.0000) 25 O 5.162470 4.671447 21.432693 ( 0.0000, 0.0000, 0.0000) 26 O 0.004289 3.052440 25.913460 ( 0.0000, 0.0000, 0.0000) 27 O 4.445662 4.657015 24.715742 ( 0.0000, 0.0000, 0.0000) 28 O 1.943476 4.653175 24.695543 ( 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 3.195225 6.221456 20.182195 ( 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 -0.019074 6.262199 23.373257 ( 0.0000, 0.0000, 0.0000) 38 O 3.196226 6.227929 22.550432 ( 0.0000, 0.0000, 0.0000) 39 O 1.233070 7.783549 21.421075 ( 0.0000, 0.0000, 0.0000) 40 O 5.155621 7.783984 21.412263 ( 0.0000, 0.0000, 0.0000) 41 O 0.058331 6.198914 26.016604 ( 0.0000, 0.0000, 0.0000) 42 O 4.436100 7.790415 24.749946 ( 0.0000, 0.0000, 0.0000) 43 O 1.956591 7.794008 24.737496 ( 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 -0.001833 0.008731 21.387677 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196398 1.549395 21.483389 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190764 -0.015211 24.933310 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006818 1.536965 24.637911 ( 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 -0.001765 3.110624 21.400622 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195408 4.657286 21.460985 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.188204 3.135180 24.886878 ( 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 -0.003937 6.228644 21.494868 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194738 7.798215 21.465305 ( 0.0000, 0.0000, 0.0000) 68 O 3.086914 6.184622 26.786274 ( 0.0000, 0.0000, 0.0000) 69 O 3.173837 3.041077 26.569367 ( 0.0000, 0.0000, 0.0000) 70 O 3.178384 0.118008 26.609648 ( 0.0000, 0.0000, 0.0000) 71 O 1.944667 1.553072 24.666235 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.194130 6.213433 25.135133 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002311 4.507408 24.867190 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001178 7.860898 24.797016 ( 0.0000, 0.0000, 0.0000) 75 H 0.711825 6.201774 26.753209 ( 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 13:00:44 -2.13 +inf -547.384922 3 1 iter: 2 13:01:44 -2.46 -2.62 -550.994689 3 1 iter: 3 13:02:44 -2.61 -1.88 -548.187320 3 1 iter: 4 13:03:44 -3.27 -2.08 -547.277913 3 1 iter: 5 13:04:44 -3.87 -2.84 -547.263554 3 1 iter: 6 13:05:44 -4.30 -3.27 -547.260562 3 1 iter: 7 13:06:44 -4.57 -3.29 -547.258797 3 1 iter: 8 13:07:44 -4.40 -3.30 -547.254535 3 1 iter: 9 13:08:44 -4.80 -3.34 -547.261063 2 1 iter: 10 13:09:44 -5.01 -3.33 -547.255533 2 1 iter: 11 13:10:44 -5.06 -3.54 -547.254448 2 1 iter: 12 13:11:44 -5.05 -3.49 -547.256976 3 1 iter: 13 13:12:44 -5.24 -3.58 -547.258276 3 1 iter: 14 13:13:44 -5.76 -3.64 -547.255579 2 1 iter: 15 13:14:44 -5.91 -4.00 -547.255969 2 1 iter: 16 13:15:42 -5.75 -4.01 -547.255525 2 1 iter: 17 13:16:34 -5.89 -4.20 -547.254965 2 1 iter: 18 13:17:26 -6.53 -4.07 -547.255749 2 1 iter: 19 13:18:18 -6.73 -4.13 -547.255774 2 1 iter: 20 13:19:10 -6.92 -4.30 -547.255207 2 1 iter: 21 13:20:02 -6.99 -4.33 -547.255403 2 1 iter: 22 13:20:54 -6.83 -4.52 -547.255680 2 1 iter: 23 13:21:46 -7.02 -4.45 -547.255312 2 1 iter: 24 13:22:38 -7.33 -4.62 -547.255560 2 1 iter: 25 13:23:29 -7.38 -4.54 -547.255578 2 1 iter: 26 13:24:21 -7.66 -4.69 -547.255361 2 1 Converged after 26 iterations. Dipole moment: (-61.139930, -56.734007, -0.421496) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.090088 Potential: -602.764217 External: +0.000000 XC: -404.292281 Entropy (-ST): -1.737100 Local: +25.579598 -------------------------- Free energy: -548.123911 Extrapolated: -547.255361 Dipole-layer corrected work functions: 5.686978, 6.965762 eV Fermi level: -6.32637 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42889 0.49066 0 338 -6.35721 0.38434 0 339 -6.31064 0.30717 0 340 -6.26422 0.23296 1 337 -6.38134 0.42272 1 338 -6.36489 0.39676 1 339 -6.35219 0.37613 1 340 -6.32380 0.32905 No gap Forces in eV/Ang: 0 O 0.00129 0.02808 -0.37082 1 O 0.00085 -0.01096 0.49798 2 O -0.46362 -0.00014 -0.66976 3 O 0.46341 0.00002 -0.66873 4 O -0.00439 0.01716 -0.01858 5 O -0.00085 0.06972 0.12188 6 O -0.00239 0.01286 -0.06131 7 O 0.00134 0.01233 -0.06682 8 O -0.01096 0.19851 0.10943 9 O 0.01084 0.00630 -0.01710 10 O -0.02162 0.01875 0.04549 11 O 0.01199 0.02125 0.04213 12 O 0.01114 -0.01860 0.04477 13 O 0.01728 -0.01243 -0.02830 14 O 0.00147 -0.02042 -0.37153 15 O 0.00172 0.01479 0.49317 16 O -0.45751 -0.00664 -0.65803 17 O 0.45749 -0.00708 -0.65827 18 O -0.00250 -0.01130 -0.01047 19 O -0.00247 -0.01755 0.23352 20 O -0.04186 -0.01108 -0.02969 21 O 0.04081 -0.00990 -0.03390 22 O 0.00746 -0.19020 0.07000 23 O 0.00917 -0.00273 -0.01798 24 O 0.00496 -0.00782 -0.03913 25 O -0.00538 -0.01012 -0.04655 26 O 0.00771 0.10259 0.01740 27 O 0.07620 0.02355 0.07913 28 O -0.03426 -0.03892 -0.05059 29 O -0.00138 -0.00204 -0.36403 30 O 0.00071 -0.00295 0.54412 31 O -0.45771 0.00744 -0.65994 32 O 0.45772 0.00799 -0.66008 33 O -0.00027 -0.00829 -0.01190 34 O 0.00525 0.00440 0.61902 35 O -0.03622 0.00717 -0.03702 36 O 0.03506 0.00670 -0.03910 37 O 0.02841 -0.05607 0.21269 38 O 0.00009 0.00291 -0.00409 39 O 0.00702 -0.01163 -0.08586 40 O 0.02636 -0.01279 -0.05333 41 O 0.03961 0.00514 0.02922 42 O 0.11154 -0.03350 0.03199 43 O -0.06700 -0.00633 -0.06347 44 O 0.00005 0.01042 1.43523 45 O 0.00009 -0.01018 1.42650 46 O 0.00040 -0.00109 1.39978 47 Ru 0.00017 -0.00229 1.64961 48 Ru -0.00071 0.00254 -2.40251 49 Ru -0.00257 0.06020 0.32490 50 Ru 0.00136 0.01291 -0.40816 51 Ru -0.00369 0.03567 0.18127 52 Ru -0.00309 0.01243 -0.04679 53 Ru 0.01722 -0.00838 -0.04562 54 Ru 0.01338 -0.02478 -0.21107 55 Ru 0.00004 0.00059 1.65167 56 Ru -0.00101 0.04816 -2.36898 57 Ru -0.00632 -0.06704 0.40423 58 Ru -0.00239 0.24439 -0.29023 59 Ru -0.00269 -0.00344 0.13939 60 Ru -0.00229 0.00425 -0.00117 61 Ru 0.01879 -0.03102 -0.01983 62 Ru 0.00088 0.00163 1.64214 63 Ru -0.00087 -0.05251 -2.38107 64 Ru -0.00171 0.02168 0.35729 65 Ru -0.00299 -0.26129 -0.32262 66 Ru -0.00024 -0.00145 -0.14331 67 Ru -0.00277 -0.02817 -0.03753 68 O -0.09371 -0.00193 0.05092 69 O 0.00223 -0.02830 -0.00017 70 O 0.00241 -0.00427 -0.01322 71 O 0.02972 0.02007 -0.01099 72 Ti -0.01515 -0.03331 0.02935 73 Ti -0.05574 -0.24170 0.00730 74 Ti -0.04191 0.18270 0.05824 75 H -0.13634 0.02095 -0.13013 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.195781 0.002051 20.164174 ( 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 -0.002182 0.001970 23.342805 ( 0.0000, 0.0000, 0.0000) 9 O 3.194872 0.001097 22.765426 ( 0.0000, 0.0000, 0.0000) 10 O 1.245137 1.559075 21.403392 ( 0.0000, 0.0000, 0.0000) 11 O 5.145860 1.559187 21.402376 ( 0.0000, 0.0000, 0.0000) 12 O -0.000824 0.025937 25.862720 ( 0.0000, 0.0000, 0.0000) 13 O 4.434544 1.555293 24.673114 ( 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 3.194826 3.115404 20.175385 ( 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 -0.003526 3.085205 23.361195 ( 0.0000, 0.0000, 0.0000) 23 O 3.196412 3.108269 22.756698 ( 0.0000, 0.0000, 0.0000) 24 O 1.228388 4.673361 21.434750 ( 0.0000, 0.0000, 0.0000) 25 O 5.162108 4.671290 21.431476 ( 0.0000, 0.0000, 0.0000) 26 O 0.004563 3.052019 25.915687 ( 0.0000, 0.0000, 0.0000) 27 O 4.447662 4.657420 24.716985 ( 0.0000, 0.0000, 0.0000) 28 O 1.942835 4.651699 24.693487 ( 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 3.195202 6.221186 20.181876 ( 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 -0.018640 6.261088 23.374374 ( 0.0000, 0.0000, 0.0000) 38 O 3.196138 6.227808 22.550136 ( 0.0000, 0.0000, 0.0000) 39 O 1.233759 7.783338 21.418483 ( 0.0000, 0.0000, 0.0000) 40 O 5.155481 7.783705 21.410008 ( 0.0000, 0.0000, 0.0000) 41 O 0.062821 6.199104 26.009795 ( 0.0000, 0.0000, 0.0000) 42 O 4.438351 7.789229 24.749633 ( 0.0000, 0.0000, 0.0000) 43 O 1.955991 7.793949 24.734288 ( 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 -0.001836 0.008873 21.391278 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196403 1.549750 21.483414 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191295 -0.015192 24.932158 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006677 1.537119 24.634224 ( 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 -0.001718 3.111110 21.403800 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195368 4.657389 21.460917 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.188667 3.133901 24.885704 ( 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 -0.003994 6.228609 21.491630 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194652 7.797412 21.464364 ( 0.0000, 0.0000, 0.0000) 68 O 3.080933 6.185107 26.787796 ( 0.0000, 0.0000, 0.0000) 69 O 3.173971 3.040638 26.568451 ( 0.0000, 0.0000, 0.0000) 70 O 3.178352 0.117855 26.608863 ( 0.0000, 0.0000, 0.0000) 71 O 1.944819 1.553040 24.666196 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.192598 6.212652 25.136763 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002924 4.504115 24.872248 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001400 7.863933 24.803844 ( 0.0000, 0.0000, 0.0000) 75 H 0.707398 6.202435 26.751239 ( 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 13:26:25 -2.92 +inf -547.332763 3 1 iter: 2 13:27:17 -2.72 -2.76 -552.683562 3 1 iter: 3 13:28:09 -3.01 -1.71 -547.334709 3 1 iter: 4 13:29:01 -3.45 -2.70 -547.270259 2 1 iter: 5 13:29:53 -4.14 -3.46 -547.267716 2 1 iter: 6 13:30:54 -4.53 -3.48 -547.264772 3 1 iter: 7 13:31:56 -4.82 -3.62 -547.262996 2 1 iter: 8 13:32:59 -5.25 -3.66 -547.263495 2 1 iter: 9 13:34:01 -5.49 -3.86 -547.262837 2 1 iter: 10 13:35:03 -5.40 -3.78 -547.269158 2 1 iter: 11 13:36:05 -5.66 -3.41 -547.263655 2 1 iter: 12 13:37:08 -5.99 -4.09 -547.264365 2 1 iter: 13 13:38:10 -6.08 -3.88 -547.264363 2 1 iter: 14 13:39:12 -6.16 -4.02 -547.263417 2 1 iter: 15 13:40:14 -6.37 -4.36 -547.263635 2 1 iter: 16 13:41:16 -6.84 -4.45 -547.263857 2 1 iter: 17 13:42:19 -6.81 -4.32 -547.263086 1 1 iter: 18 13:43:21 -6.95 -4.23 -547.263576 2 1 iter: 19 13:44:23 -7.15 -4.49 -547.263555 2 1 iter: 20 13:45:26 -7.39 -4.68 -547.263322 2 1 iter: 21 13:46:28 -7.52 -4.58 -547.263550 2 1 Converged after 21 iterations. Dipole moment: (-61.378010, -56.974066, -0.421152) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.206242 Potential: -602.855403 External: +0.000000 XC: -404.329431 Entropy (-ST): -1.735930 Local: +25.583008 -------------------------- Free energy: -548.131514 Extrapolated: -547.263550 Dipole-layer corrected work functions: 5.686617, 6.964357 eV Fermi level: -6.32549 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.42825 0.49097 0 338 -6.35689 0.38525 0 339 -6.30911 0.30610 0 340 -6.26446 0.23466 1 337 -6.37989 0.42183 1 338 -6.36426 0.39716 1 339 -6.35272 0.37845 1 340 -6.32301 0.32920 No gap Forces in eV/Ang: 0 O 0.00126 0.03037 -0.37166 1 O 0.00090 -0.01093 0.49684 2 O -0.46435 -0.00009 -0.66938 3 O 0.46416 0.00006 -0.66835 4 O -0.00296 0.01540 -0.01726 5 O -0.00113 0.07653 0.15141 6 O -0.00269 0.01286 -0.06210 7 O 0.00154 0.01234 -0.06795 8 O -0.01047 0.17220 0.10245 9 O 0.01537 0.00188 -0.02063 10 O -0.01309 0.01943 0.05621 11 O 0.00752 0.02226 0.05337 12 O 0.01097 -0.00186 0.04877 13 O 0.03127 -0.01220 -0.03445 14 O 0.00140 -0.02238 -0.37260 15 O 0.00175 0.01431 0.49258 16 O -0.45776 -0.00656 -0.65803 17 O 0.45774 -0.00699 -0.65824 18 O -0.00284 -0.01152 -0.01463 19 O -0.00237 -0.01874 0.25693 20 O -0.04125 -0.01160 -0.02977 21 O 0.04009 -0.01044 -0.03411 22 O -0.00045 -0.17408 0.04526 23 O 0.01229 -0.00078 -0.02263 24 O 0.00073 -0.01417 -0.03375 25 O -0.00541 -0.01257 -0.04207 26 O 0.00723 0.05389 0.05845 27 O 0.02216 0.01625 0.08480 28 O 0.00953 -0.04507 -0.04347 29 O -0.00132 -0.00166 -0.36520 30 O 0.00069 -0.00273 0.54411 31 O -0.45790 0.00730 -0.65986 32 O 0.45790 0.00785 -0.65999 33 O -0.00027 -0.00958 -0.00857 34 O 0.00488 0.00214 0.60468 35 O -0.03613 0.00770 -0.03677 36 O 0.03496 0.00717 -0.03915 37 O 0.02241 -0.04224 0.04912 38 O 0.00401 0.00391 -0.00607 39 O -0.00550 -0.00694 -0.07549 40 O 0.03195 -0.00163 -0.03438 41 O -0.03133 0.01190 0.01322 42 O 0.04251 -0.02399 0.04161 43 O -0.01371 0.01017 -0.06390 44 O 0.00004 0.01093 1.43696 45 O 0.00007 -0.01066 1.42861 46 O 0.00044 -0.00129 1.40170 47 Ru 0.00017 -0.00193 1.65140 48 Ru -0.00077 0.00221 -2.40039 49 Ru -0.00275 0.06182 0.32682 50 Ru 0.00149 0.01111 -0.39297 51 Ru -0.00304 0.02163 0.10994 52 Ru -0.00281 0.00973 -0.05306 53 Ru 0.00849 -0.05154 -0.03014 54 Ru 0.02157 -0.03135 -0.13585 55 Ru 0.00004 0.00023 1.65372 56 Ru -0.00103 0.04802 -2.36675 57 Ru -0.00649 -0.06610 0.40654 58 Ru -0.00217 0.23509 -0.28975 59 Ru -0.00437 0.00148 0.08388 60 Ru -0.00243 -0.00361 -0.00002 61 Ru 0.01042 0.01758 0.00110 62 Ru 0.00085 0.00155 1.64373 63 Ru -0.00089 -0.05191 -2.37842 64 Ru -0.00158 0.02010 0.35279 65 Ru -0.00287 -0.25160 -0.32217 66 Ru 0.00259 0.00256 0.01932 67 Ru 0.00246 -0.01551 -0.03031 68 O -0.09610 -0.01123 0.04075 69 O 0.00710 -0.02490 -0.00488 70 O 0.00493 -0.01021 -0.02800 71 O 0.01881 0.01075 -0.02000 72 Ti -0.00454 -0.03218 0.01511 73 Ti -0.04476 -0.20635 -0.04903 74 Ti -0.03854 0.17177 0.04504 75 H -0.06951 0.02218 -0.05409 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.195311 0.004444 20.165147 ( 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 -0.000737 0.004878 23.349092 ( 0.0000, 0.0000, 0.0000) 9 O 3.195280 0.001693 22.763211 ( 0.0000, 0.0000, 0.0000) 10 O 1.240302 1.561947 21.412111 ( 0.0000, 0.0000, 0.0000) 11 O 5.150255 1.562332 21.411627 ( 0.0000, 0.0000, 0.0000) 12 O 0.000351 0.022574 25.880076 ( 0.0000, 0.0000, 0.0000) 13 O 4.437868 1.552300 24.670282 ( 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 3.194322 3.114045 20.176322 ( 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 -0.001444 3.094899 23.371642 ( 0.0000, 0.0000, 0.0000) 23 O 3.196804 3.107946 22.761015 ( 0.0000, 0.0000, 0.0000) 24 O 1.229839 4.673445 21.430674 ( 0.0000, 0.0000, 0.0000) 25 O 5.160404 4.670620 21.426442 ( 0.0000, 0.0000, 0.0000) 26 O 0.005942 3.047127 25.930818 ( 0.0000, 0.0000, 0.0000) 27 O 4.453001 4.660207 24.722256 ( 0.0000, 0.0000, 0.0000) 28 O 1.942282 4.646634 24.685693 ( 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 3.195065 6.219930 20.180768 ( 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 -0.017735 6.258834 23.366006 ( 0.0000, 0.0000, 0.0000) 38 O 3.195856 6.227174 22.549117 ( 0.0000, 0.0000, 0.0000) 39 O 1.236539 7.782768 21.407711 ( 0.0000, 0.0000, 0.0000) 40 O 5.154510 7.783199 21.400758 ( 0.0000, 0.0000, 0.0000) 41 O 0.083060 6.200343 25.984150 ( 0.0000, 0.0000, 0.0000) 42 O 4.443487 7.782699 24.748089 ( 0.0000, 0.0000, 0.0000) 43 O 1.957356 7.792753 24.720366 ( 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 -0.001750 0.007839 21.399432 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196519 1.551236 21.484246 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192927 -0.018670 24.927401 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005804 1.536791 24.620902 ( 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 -0.001512 3.114217 21.412253 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195191 4.657539 21.460924 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189802 3.131910 24.880228 ( 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 -0.004162 6.228862 21.489230 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194464 7.794343 21.461039 ( 0.0000, 0.0000, 0.0000) 68 O 3.050022 6.187196 26.792488 ( 0.0000, 0.0000, 0.0000) 69 O 3.174885 3.039628 26.563165 ( 0.0000, 0.0000, 0.0000) 70 O 3.178276 0.116523 26.604278 ( 0.0000, 0.0000, 0.0000) 71 O 1.943283 1.551769 24.665881 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.186742 6.209272 25.141411 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004693 4.483204 24.887696 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001798 7.886517 24.827076 ( 0.0000, 0.0000, 0.0000) 75 H 0.692812 6.205481 26.752012 ( 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 13:48:58 -1.75 +inf -547.366363 3 1 iter: 2 13:50:01 -2.29 -2.65 -551.313175 3 1 iter: 3 13:51:03 -2.64 -1.84 -547.522952 3 1 iter: 4 13:52:05 -3.26 -2.36 -547.296223 3 1 iter: 5 13:53:07 -3.83 -2.91 -547.287391 3 1 iter: 6 13:54:09 -4.04 -3.14 -547.282757 3 1 iter: 7 13:55:11 -4.02 -3.19 -547.280873 3 1 iter: 8 13:56:13 -4.15 -3.05 -547.277755 2 1 iter: 9 13:57:16 -4.60 -3.37 -547.277605 2 1 iter: 10 13:58:18 -4.74 -3.32 -547.277333 2 1 iter: 11 13:59:20 -4.67 -3.48 -547.282870 3 1 iter: 12 14:00:18 -4.98 -3.44 -547.278470 3 1 iter: 13 14:01:18 -5.39 -3.72 -547.276934 2 1 iter: 14 14:02:18 -5.60 -3.56 -547.279263 2 1 iter: 15 14:03:18 -5.89 -3.73 -547.278645 2 1 iter: 16 14:04:18 -5.80 -3.86 -547.277753 2 1 iter: 17 14:05:18 -5.88 -4.05 -547.278857 2 1 iter: 18 14:06:18 -6.37 -3.95 -547.278254 2 1 iter: 19 14:07:19 -6.48 -4.01 -547.277652 2 1 iter: 20 14:08:19 -6.69 -4.09 -547.278071 2 1 iter: 21 14:09:18 -6.57 -4.20 -547.278369 2 1 iter: 22 14:10:18 -6.49 -4.12 -547.277692 2 1 iter: 23 14:11:18 -6.80 -4.40 -547.277962 2 1 iter: 24 14:12:18 -6.96 -4.45 -547.277861 2 1 iter: 25 14:13:19 -6.92 -4.37 -547.277591 2 1 iter: 26 14:14:19 -6.90 -4.35 -547.277604 2 1 iter: 27 14:15:20 -7.11 -4.51 -547.277942 2 1 iter: 28 14:16:20 -7.44 -4.54 -547.277752 2 1 Converged after 28 iterations. Dipole moment: (-62.393564, -56.816769, -0.422854) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.898386 Potential: -603.389224 External: +0.000000 XC: -404.485074 Entropy (-ST): -1.732589 Local: +25.564455 -------------------------- Free energy: -548.144046 Extrapolated: -547.277752 Dipole-layer corrected work functions: 5.686855, 6.969757 eV Fermi level: -6.32831 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43098 0.49086 0 338 -6.36183 0.38869 0 339 -6.31013 0.30312 0 340 -6.27128 0.24078 1 337 -6.38123 0.41954 1 338 -6.36727 0.39747 1 339 -6.36282 0.39029 1 340 -6.32597 0.32944 No gap Forces in eV/Ang: 0 O 0.00107 0.03905 -0.37540 1 O 0.00115 -0.01299 0.49522 2 O -0.46519 0.00002 -0.67018 3 O 0.46506 0.00014 -0.66914 4 O 0.00018 0.01309 -0.01827 5 O -0.00186 0.10117 0.19700 6 O -0.00539 0.01231 -0.06510 7 O 0.00388 0.01179 -0.07207 8 O -0.01908 0.14581 0.02398 9 O 0.02759 -0.01510 -0.03411 10 O 0.05064 -0.00176 0.03674 11 O -0.01648 -0.00278 0.05106 12 O 0.01898 0.05657 0.08498 13 O 0.05448 0.00166 -0.04459 14 O 0.00112 -0.02917 -0.37642 15 O 0.00192 0.01462 0.49243 16 O -0.45710 -0.00580 -0.65942 17 O 0.45706 -0.00620 -0.65950 18 O -0.00308 -0.01785 -0.03761 19 O -0.00231 -0.02181 0.30777 20 O -0.03861 -0.01330 -0.03109 21 O 0.03712 -0.01214 -0.03597 22 O -0.03236 -0.20919 -0.10456 23 O 0.01723 0.01329 -0.08614 24 O -0.00743 -0.02722 -0.01051 25 O -0.01052 -0.01488 -0.03025 26 O -0.00067 -0.03805 0.10328 27 O -0.08458 0.00535 0.09224 28 O 0.08972 -0.03137 -0.00611 29 O -0.00131 0.00008 -0.37175 30 O 0.00068 -0.00184 0.54449 31 O -0.45682 0.00632 -0.66080 32 O 0.45682 0.00685 -0.66088 33 O -0.00040 -0.00923 -0.00254 34 O 0.00318 -0.00155 0.58986 35 O -0.03572 0.00964 -0.03413 36 O 0.03456 0.00895 -0.03719 37 O 0.01880 -0.02667 -0.20715 38 O 0.00869 0.00809 -0.01128 39 O -0.06014 0.00381 0.00679 40 O 0.02958 0.03472 0.02651 41 O -0.08802 0.03227 0.16201 42 O -0.07243 0.01378 0.07415 43 O 0.03742 0.05884 -0.02968 44 O -0.00000 0.01151 1.43278 45 O 0.00000 -0.01096 1.42615 46 O 0.00052 -0.00208 1.39894 47 Ru 0.00015 -0.00194 1.65671 48 Ru -0.00091 0.00053 -2.39979 49 Ru -0.00424 0.06986 0.33466 50 Ru 0.00248 0.00689 -0.35291 51 Ru 0.00174 0.02815 -0.04240 52 Ru -0.00101 0.00365 -0.06195 53 Ru -0.01052 -0.10658 -0.03408 54 Ru 0.04470 0.01622 -0.00474 55 Ru 0.00007 0.00017 1.65953 56 Ru -0.00109 0.04741 -2.36760 57 Ru -0.00752 -0.06414 0.41101 58 Ru -0.00140 0.21755 -0.28528 59 Ru -0.00679 -0.00761 -0.04069 60 Ru -0.00702 -0.00613 -0.01045 61 Ru -0.01565 0.08442 0.03516 62 Ru 0.00078 0.00121 1.64626 63 Ru -0.00095 -0.04908 -2.37734 64 Ru -0.00140 0.01360 0.34012 65 Ru -0.00215 -0.23819 -0.31827 66 Ru 0.01597 -0.00330 0.27881 67 Ru 0.00921 0.00088 -0.03097 68 O -0.03019 0.02986 -0.05859 69 O 0.01129 -0.03883 0.00840 70 O 0.00721 -0.00750 -0.03117 71 O 0.01659 0.00335 -0.04503 72 Ti -0.04160 -0.03078 0.03270 73 Ti 0.00763 -0.04136 -0.16917 74 Ti -0.01423 0.01643 0.13392 75 H 0.01156 0.01950 -0.00108 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.195291 0.004703 20.164689 ( 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 -0.001131 0.008686 23.350322 ( 0.0000, 0.0000, 0.0000) 9 O 3.195750 0.001535 22.762664 ( 0.0000, 0.0000, 0.0000) 10 O 1.240967 1.562009 21.412753 ( 0.0000, 0.0000, 0.0000) 11 O 5.149963 1.562397 21.412411 ( 0.0000, 0.0000, 0.0000) 12 O 0.000669 0.023233 25.880996 ( 0.0000, 0.0000, 0.0000) 13 O 4.438662 1.552304 24.669496 ( 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 3.194273 3.113745 20.175685 ( 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 -0.001935 3.089947 23.370589 ( 0.0000, 0.0000, 0.0000) 23 O 3.197120 3.108103 22.759602 ( 0.0000, 0.0000, 0.0000) 24 O 1.229734 4.672991 21.430302 ( 0.0000, 0.0000, 0.0000) 25 O 5.160267 4.670339 21.425766 ( 0.0000, 0.0000, 0.0000) 26 O 0.005967 3.047934 25.931789 ( 0.0000, 0.0000, 0.0000) 27 O 4.452468 4.660441 24.724094 ( 0.0000, 0.0000, 0.0000) 28 O 1.943154 4.646005 24.685383 ( 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 3.195063 6.219764 20.180654 ( 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 -0.017229 6.258046 23.365478 ( 0.0000, 0.0000, 0.0000) 38 O 3.195990 6.227333 22.548972 ( 0.0000, 0.0000, 0.0000) 39 O 1.235687 7.782732 21.407348 ( 0.0000, 0.0000, 0.0000) 40 O 5.155186 7.783570 21.400925 ( 0.0000, 0.0000, 0.0000) 41 O 0.081103 6.200755 25.986947 ( 0.0000, 0.0000, 0.0000) 42 O 4.443413 7.782763 24.749457 ( 0.0000, 0.0000, 0.0000) 43 O 1.957155 7.793535 24.719802 ( 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 -0.001760 0.008578 21.400291 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196472 1.551344 21.482904 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192894 -0.020000 24.926750 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005095 1.536746 24.619327 ( 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 -0.001634 3.113983 21.412724 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195081 4.657498 21.460739 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.189744 3.132736 24.880784 ( 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 -0.003943 6.228789 21.491741 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194579 7.794198 21.460355 ( 0.0000, 0.0000, 0.0000) 68 O 3.049748 6.187476 26.791971 ( 0.0000, 0.0000, 0.0000) 69 O 3.175038 3.038868 26.563404 ( 0.0000, 0.0000, 0.0000) 70 O 3.178405 0.116412 26.603803 ( 0.0000, 0.0000, 0.0000) 71 O 1.943831 1.552040 24.665181 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.186255 6.208663 25.142088 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005068 4.480952 24.884941 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002382 7.887704 24.828801 ( 0.0000, 0.0000, 0.0000) 75 H 0.692568 6.205855 26.751146 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:18:45 -3.44 +inf -547.328783 3 1 iter: 2 14:19:45 -2.95 -2.85 -550.666950 3 1 iter: 3 14:20:45 -3.19 -1.80 -547.311929 3 1 iter: 4 14:21:45 -3.66 -2.95 -547.290084 3 1 iter: 5 14:22:45 -4.38 -3.48 -547.288468 3 1 iter: 6 14:23:45 -4.90 -3.50 -547.285554 2 1 iter: 7 14:24:45 -5.33 -3.80 -547.283706 3 1 iter: 8 14:25:45 -5.59 -3.94 -547.282630 2 1 iter: 9 14:26:45 -5.48 -3.83 -547.288844 3 1 iter: 10 14:27:45 -5.74 -3.41 -547.282949 3 1 iter: 11 14:28:45 -5.89 -4.02 -547.283628 2 1 iter: 12 14:29:45 -5.97 -4.13 -547.283294 2 1 iter: 13 14:30:37 -6.36 -4.25 -547.283435 2 1 iter: 14 14:31:29 -6.65 -4.27 -547.282909 2 1 iter: 15 14:32:21 -6.90 -4.38 -547.283388 2 1 iter: 16 14:33:12 -7.18 -4.44 -547.283070 2 1 iter: 17 14:34:04 -7.42 -4.64 -547.283110 2 1 Converged after 17 iterations. Dipole moment: (-62.333413, -57.130031, -0.423642) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.361588 Potential: -603.777829 External: +0.000000 XC: -404.563784 Entropy (-ST): -1.731801 Local: +25.562816 -------------------------- Free energy: -548.149011 Extrapolated: -547.283110 Dipole-layer corrected work functions: 5.686629, 6.971922 eV Fermi level: -6.32928 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43211 0.49106 0 338 -6.36300 0.38902 0 339 -6.31055 0.30222 0 340 -6.27147 0.23959 1 337 -6.38235 0.41977 1 338 -6.36820 0.39740 1 339 -6.36424 0.39101 1 340 -6.32689 0.32936 No gap Forces in eV/Ang: 0 O 0.00102 0.03930 -0.37630 1 O 0.00115 -0.01304 0.49418 2 O -0.46594 0.00006 -0.66959 3 O 0.46583 0.00018 -0.66858 4 O 0.00139 0.00954 -0.01351 5 O -0.00213 0.10823 0.20169 6 O -0.00425 0.01204 -0.06571 7 O 0.00282 0.01146 -0.07294 8 O -0.01221 0.08558 -0.00440 9 O 0.02674 -0.01397 -0.03418 10 O 0.04611 -0.00034 0.02816 11 O -0.02042 -0.00223 0.03603 12 O 0.02185 0.04854 0.09510 13 O 0.03947 0.00417 -0.03189 14 O 0.00107 -0.02945 -0.37765 15 O 0.00189 0.01462 0.49223 16 O -0.45764 -0.00581 -0.65892 17 O 0.45759 -0.00622 -0.65900 18 O -0.00447 -0.01572 -0.03224 19 O -0.00231 -0.02664 0.30757 20 O -0.03906 -0.01370 -0.03231 21 O 0.03745 -0.01230 -0.03708 22 O -0.02572 -0.15448 -0.08709 23 O 0.01905 0.01384 -0.06006 24 O -0.00803 -0.02486 -0.00288 25 O -0.00725 -0.01490 -0.02188 26 O 0.00366 -0.03699 0.08885 27 O -0.05774 0.01536 0.07725 28 O 0.06247 -0.02504 -0.01369 29 O -0.00124 0.00052 -0.37251 30 O 0.00069 -0.00207 0.54415 31 O -0.45740 0.00631 -0.66035 32 O 0.45741 0.00684 -0.66042 33 O -0.00084 -0.00684 -0.00488 34 O 0.00306 -0.00267 0.59439 35 O -0.03619 0.01015 -0.03498 36 O 0.03493 0.00936 -0.03857 37 O 0.01381 -0.02307 -0.17312 38 O 0.00995 0.00557 -0.01352 39 O -0.04384 0.00813 0.01724 40 O 0.02505 0.02989 0.03473 41 O -0.14342 0.01149 0.04588 42 O -0.06344 -0.00843 0.06017 43 O 0.03222 0.03973 -0.04290 44 O -0.00005 0.01137 1.43480 45 O -0.00003 -0.01085 1.42818 46 O 0.00055 -0.00208 1.40097 47 Ru 0.00016 -0.00179 1.65867 48 Ru -0.00086 0.00076 -2.39835 49 Ru -0.00414 0.07020 0.32776 50 Ru 0.00253 0.00711 -0.34839 51 Ru 0.00285 0.01468 -0.05896 52 Ru 0.00502 -0.00115 -0.04284 53 Ru -0.00154 -0.04724 -0.02001 54 Ru 0.03488 0.02186 0.07963 55 Ru 0.00009 0.00018 1.66160 56 Ru -0.00109 0.04721 -2.36642 57 Ru -0.00735 -0.06374 0.40414 58 Ru -0.00153 0.22253 -0.28076 59 Ru -0.00564 -0.00884 -0.07959 60 Ru -0.00431 -0.00297 -0.02207 61 Ru 0.00226 0.02701 0.02899 62 Ru 0.00078 0.00114 1.64774 63 Ru -0.00097 -0.04899 -2.37593 64 Ru -0.00130 0.01315 0.33833 65 Ru -0.00221 -0.24331 -0.31316 66 Ru 0.00750 -0.00503 0.19742 67 Ru 0.00744 0.00582 -0.02618 68 O -0.05064 0.03108 -0.01840 69 O 0.01323 -0.04170 0.01058 70 O 0.00670 -0.00425 -0.04407 71 O 0.01759 0.00140 -0.03440 72 Ti -0.02970 -0.01460 -0.00822 73 Ti 0.01561 -0.01593 -0.12432 74 Ti -0.00801 -0.00669 0.15233 75 H 0.05561 0.01752 0.06118 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.195231 0.005790 20.163530 ( 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 -0.002029 0.018841 23.353249 ( 0.0000, 0.0000, 0.0000) 9 O 3.197495 0.000948 22.760279 ( 0.0000, 0.0000, 0.0000) 10 O 1.242889 1.562525 21.415808 ( 0.0000, 0.0000, 0.0000) 11 O 5.149310 1.562885 21.415944 ( 0.0000, 0.0000, 0.0000) 12 O 0.002161 0.025271 25.888005 ( 0.0000, 0.0000, 0.0000) 13 O 4.441496 1.552074 24.666832 ( 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 3.193956 3.112530 20.173678 ( 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 -0.003253 3.077063 23.367799 ( 0.0000, 0.0000, 0.0000) 23 O 3.198380 3.108770 22.755953 ( 0.0000, 0.0000, 0.0000) 24 O 1.229507 4.671434 21.428975 ( 0.0000, 0.0000, 0.0000) 25 O 5.159602 4.669259 21.423157 ( 0.0000, 0.0000, 0.0000) 26 O 0.006384 3.048477 25.937719 ( 0.0000, 0.0000, 0.0000) 27 O 4.451366 4.661967 24.730565 ( 0.0000, 0.0000, 0.0000) 28 O 1.945815 4.643482 24.683141 ( 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 3.195010 6.219105 20.180063 ( 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 -0.015683 6.255365 23.360509 ( 0.0000, 0.0000, 0.0000) 38 O 3.196504 6.227695 22.548133 ( 0.0000, 0.0000, 0.0000) 39 O 1.233394 7.782835 21.405721 ( 0.0000, 0.0000, 0.0000) 40 O 5.157070 7.784945 21.401003 ( 0.0000, 0.0000, 0.0000) 41 O 0.075675 6.201714 25.989664 ( 0.0000, 0.0000, 0.0000) 42 O 4.442952 7.781345 24.753551 ( 0.0000, 0.0000, 0.0000) 43 O 1.957212 7.795673 24.715398 ( 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 -0.001678 0.010343 21.401959 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196623 1.551680 21.479329 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193230 -0.023185 24.924165 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002734 1.537381 24.617129 ( 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 -0.001993 3.113570 21.412512 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194748 4.657455 21.459528 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190212 3.133563 24.881672 ( 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 -0.003452 6.228460 21.499463 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194935 7.793632 21.457746 ( 0.0000, 0.0000, 0.0000) 68 O 3.043411 6.189282 26.791929 ( 0.0000, 0.0000, 0.0000) 69 O 3.175839 3.035871 26.563708 ( 0.0000, 0.0000, 0.0000) 70 O 3.178823 0.115997 26.600992 ( 0.0000, 0.0000, 0.0000) 71 O 1.945418 1.552543 24.662951 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.183744 6.206775 25.143152 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005650 4.472920 24.878722 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003848 7.892927 24.839991 ( 0.0000, 0.0000, 0.0000) 75 H 0.691442 6.207496 26.751066 ( 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 14:36:08 -2.48 +inf -547.316709 3 1 iter: 2 14:37:00 -3.05 -2.94 -548.415020 2 1 iter: 3 14:37:52 -3.38 -2.04 -547.309472 3 1 iter: 4 14:38:44 -3.98 -3.19 -547.312817 3 1 iter: 5 14:39:36 -4.28 -3.04 -547.317720 3 1 iter: 6 14:40:28 -4.42 -3.02 -547.299684 3 1 iter: 7 14:41:20 -4.49 -3.46 -547.295240 3 1 iter: 8 14:42:12 -4.98 -3.33 -547.294117 2 1 iter: 9 14:43:04 -5.21 -3.52 -547.293534 2 1 iter: 10 14:43:56 -5.09 -3.42 -547.295098 2 1 iter: 11 14:44:48 -5.36 -3.92 -547.294807 3 1 iter: 12 14:45:41 -5.60 -3.87 -547.294705 2 1 iter: 13 14:46:43 -6.01 -4.08 -547.293953 2 1 iter: 14 14:47:45 -6.25 -4.04 -547.295041 2 1 iter: 15 14:48:47 -6.71 -4.07 -547.294516 2 1 iter: 16 14:49:48 -6.82 -4.36 -547.294341 2 1 iter: 17 14:50:51 -6.94 -4.35 -547.294696 2 1 iter: 18 14:51:53 -7.15 -4.30 -547.294601 2 1 iter: 19 14:52:55 -7.28 -4.50 -547.294410 2 1 iter: 20 14:53:56 -7.41 -4.58 -547.294639 2 1 Converged after 20 iterations. Dipole moment: (-62.273301, -57.971292, -0.425060) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.909027 Potential: -604.216292 External: +0.000000 XC: -404.668162 Entropy (-ST): -1.728748 Local: +25.545163 -------------------------- Free energy: -548.159013 Extrapolated: -547.294639 Dipole-layer corrected work functions: 5.686133, 6.975729 eV Fermi level: -6.33093 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43444 0.49194 0 338 -6.36545 0.39030 0 339 -6.31061 0.29957 0 340 -6.26930 0.23375 1 337 -6.38405 0.41984 1 338 -6.36893 0.39591 1 339 -6.36699 0.39279 1 340 -6.32876 0.32971 No gap Forces in eV/Ang: 0 O 0.00079 0.04181 -0.37740 1 O 0.00118 -0.01402 0.49065 2 O -0.46552 -0.00001 -0.66986 3 O 0.46545 0.00008 -0.66889 4 O 0.00461 -0.01218 -0.00168 5 O -0.00217 0.12129 0.21888 6 O -0.00278 0.01121 -0.06742 7 O 0.00142 0.01023 -0.07499 8 O -0.00303 -0.03056 -0.04942 9 O 0.01877 -0.00807 -0.02030 10 O 0.02917 -0.00289 -0.01595 11 O -0.02541 -0.00841 -0.02859 12 O 0.02333 0.02803 0.09501 13 O -0.00004 0.00787 0.00614 14 O 0.00090 -0.03197 -0.37982 15 O 0.00194 0.01475 0.49029 16 O -0.45672 -0.00569 -0.65916 17 O 0.45664 -0.00613 -0.65921 18 O -0.00513 0.00131 -0.01847 19 O -0.00253 -0.03556 0.30681 20 O -0.03829 -0.01416 -0.03321 21 O 0.03641 -0.01226 -0.03791 22 O -0.01508 0.05764 -0.05378 23 O 0.01164 0.01182 0.00427 24 O -0.00544 -0.00854 0.01846 25 O 0.00249 -0.00725 0.00247 26 O 0.00568 0.01363 -0.01593 27 O 0.02283 0.01727 0.00664 28 O -0.02491 -0.00058 -0.00102 29 O -0.00113 0.00169 -0.37412 30 O 0.00078 -0.00214 0.54167 31 O -0.45659 0.00631 -0.66047 32 O 0.45662 0.00684 -0.66050 33 O -0.00360 0.00140 -0.01037 34 O 0.00280 -0.00268 0.61660 35 O -0.03601 0.01090 -0.03443 36 O 0.03442 0.01018 -0.03868 37 O 0.00163 0.00431 0.00097 38 O 0.00587 0.00114 -0.01476 39 O 0.01162 0.01116 0.05057 40 O -0.00367 0.00466 0.05214 41 O -0.12359 -0.03240 -0.00544 42 O -0.02603 -0.04312 0.02506 43 O -0.00877 -0.01246 -0.01441 44 O -0.00015 0.01081 1.43550 45 O -0.00012 -0.01069 1.42919 46 O 0.00060 -0.00166 1.40182 47 Ru 0.00013 -0.00163 1.66059 48 Ru -0.00074 0.00104 -2.39523 49 Ru -0.00450 0.07384 0.31177 50 Ru 0.00314 0.00544 -0.34603 51 Ru 0.00397 0.01020 -0.05004 52 Ru 0.01683 -0.00056 0.01717 53 Ru 0.02010 0.04793 -0.03281 54 Ru 0.00986 0.01041 0.15518 55 Ru 0.00015 0.00026 1.66384 56 Ru -0.00108 0.04671 -2.36371 57 Ru -0.00753 -0.06513 0.38566 58 Ru -0.00169 0.24067 -0.27100 59 Ru -0.00069 -0.03287 -0.12065 60 Ru -0.00117 -0.00118 -0.03425 61 Ru 0.04169 -0.07235 0.01450 62 Ru 0.00074 0.00114 1.64814 63 Ru -0.00098 -0.04830 -2.37256 64 Ru -0.00121 0.01134 0.33167 65 Ru -0.00184 -0.26141 -0.29938 66 Ru -0.00668 -0.00496 -0.01423 67 Ru 0.00263 0.00885 -0.00924 68 O -0.04234 0.02419 -0.00206 69 O 0.01421 -0.03211 0.01425 70 O 0.00294 -0.00059 -0.03201 71 O 0.01421 -0.00817 -0.01179 72 Ti -0.02398 0.02390 -0.00802 73 Ti 0.02958 -0.00618 0.00996 74 Ti 0.00429 -0.01426 0.19171 75 H 0.04376 0.00336 0.04797 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.195283 0.005911 20.163198 ( 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 -0.002337 0.021269 23.353296 ( 0.0000, 0.0000, 0.0000) 9 O 3.198277 0.000657 22.759267 ( 0.0000, 0.0000, 0.0000) 10 O 1.243875 1.562624 21.416463 ( 0.0000, 0.0000, 0.0000) 11 O 5.148779 1.562887 21.416559 ( 0.0000, 0.0000, 0.0000) 12 O 0.002951 0.026369 25.891676 ( 0.0000, 0.0000, 0.0000) 13 O 4.442336 1.552101 24.666145 ( 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 3.193788 3.112209 20.172824 ( 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 -0.003861 3.074574 23.366110 ( 0.0000, 0.0000, 0.0000) 23 O 3.198897 3.109141 22.754959 ( 0.0000, 0.0000, 0.0000) 24 O 1.229381 4.670877 21.428865 ( 0.0000, 0.0000, 0.0000) 25 O 5.159426 4.668852 21.422419 ( 0.0000, 0.0000, 0.0000) 26 O 0.006578 3.048619 25.939291 ( 0.0000, 0.0000, 0.0000) 27 O 4.451344 4.662601 24.732472 ( 0.0000, 0.0000, 0.0000) 28 O 1.946256 4.642709 24.682483 ( 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 3.194935 6.218932 20.179733 ( 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 -0.015225 6.254686 23.358837 ( 0.0000, 0.0000, 0.0000) 38 O 3.196724 6.227811 22.547646 ( 0.0000, 0.0000, 0.0000) 39 O 1.232935 7.783026 21.406010 ( 0.0000, 0.0000, 0.0000) 40 O 5.157482 7.785412 21.401757 ( 0.0000, 0.0000, 0.0000) 41 O 0.072978 6.201555 25.990671 ( 0.0000, 0.0000, 0.0000) 42 O 4.442366 7.780316 24.755082 ( 0.0000, 0.0000, 0.0000) 43 O 1.957143 7.796140 24.713915 ( 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 -0.001591 0.011048 21.401704 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196921 1.551802 21.478638 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193632 -0.023555 24.922755 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001888 1.537761 24.618664 ( 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 -0.002100 3.112938 21.410694 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194623 4.657407 21.458692 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.190955 3.132837 24.882085 ( 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 -0.003388 6.228296 21.501653 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195078 7.793576 21.456845 ( 0.0000, 0.0000, 0.0000) 68 O 3.040781 6.190223 26.791723 ( 0.0000, 0.0000, 0.0000) 69 O 3.176286 3.034540 26.563980 ( 0.0000, 0.0000, 0.0000) 70 O 3.178978 0.115859 26.599772 ( 0.0000, 0.0000, 0.0000) 71 O 1.946060 1.552524 24.662104 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.182479 6.206566 25.143571 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.005315 4.470650 24.877360 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004160 7.894212 24.846559 ( 0.0000, 0.0000, 0.0000) 75 H 0.691256 6.208021 26.751305 ( 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 14:56:27 -3.23 +inf -547.538140 3 1 iter: 2 14:57:29 -2.04 -2.37 -571.543805 3 1 iter: 3 14:58:31 -2.32 -1.44 -547.891876 3 1 iter: 4 14:59:40 -2.86 -2.30 -547.339250 3 1 iter: 5 15:00:42 -3.42 -2.89 -547.312111 3 1 iter: 6 15:01:43 -3.90 -3.24 -547.307287 3 1 iter: 7 15:02:46 -4.19 -3.32 -547.298262 2 1 iter: 8 15:03:47 -4.89 -3.84 -547.302982 2 1 iter: 9 15:04:49 -5.04 -3.46 -547.299050 2 1 iter: 10 15:05:51 -5.28 -3.91 -547.297917 2 1 iter: 11 15:06:53 -5.65 -3.98 -547.298420 2 1 iter: 12 15:07:55 -5.84 -4.09 -547.297674 2 1 iter: 13 15:08:57 -5.99 -4.10 -547.297727 2 1 iter: 14 15:09:59 -6.14 -3.99 -547.297960 2 1 iter: 15 15:11:01 -6.38 -4.36 -547.297583 2 1 iter: 16 15:12:02 -6.74 -4.41 -547.297799 2 1 iter: 17 15:13:04 -7.05 -4.64 -547.297732 2 1 iter: 18 15:14:06 -7.26 -4.57 -547.298132 2 1 iter: 19 15:15:10 -7.42 -4.47 -547.297768 2 1 Converged after 19 iterations. Dipole moment: (-62.254527, -58.223801, -0.423745) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.902295 Potential: -604.206225 External: +0.000000 XC: -404.670275 Entropy (-ST): -1.728558 Local: +25.540716 -------------------------- Free energy: -548.162047 Extrapolated: -547.297768 Dipole-layer corrected work functions: 5.686709, 6.972313 eV Fermi level: -6.32951 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43272 0.49155 0 338 -6.36384 0.38999 0 339 -6.30926 0.29970 0 340 -6.26687 0.23222 1 337 -6.38297 0.42036 1 338 -6.36722 0.39545 1 339 -6.36568 0.39297 1 340 -6.32693 0.32904 No gap Forces in eV/Ang: 0 O 0.00067 0.04263 -0.37796 1 O 0.00117 -0.01413 0.48896 2 O -0.46609 0.00007 -0.66980 3 O 0.46606 0.00016 -0.66884 4 O 0.00503 -0.01002 -0.00262 5 O -0.00176 0.12409 0.21791 6 O -0.00247 0.01086 -0.06840 7 O 0.00113 0.00960 -0.07607 8 O -0.00313 -0.00776 -0.01769 9 O 0.01848 -0.00680 -0.00696 10 O 0.02431 -0.00380 -0.02875 11 O -0.02111 -0.00777 -0.04580 12 O 0.02780 0.00055 0.11521 13 O 0.00575 0.00839 0.01705 14 O 0.00090 -0.03261 -0.38089 15 O 0.00202 0.01466 0.48848 16 O -0.45733 -0.00590 -0.65903 17 O 0.45726 -0.00636 -0.65909 18 O -0.00419 -0.00278 -0.01951 19 O -0.00232 -0.03794 0.29785 20 O -0.03808 -0.01403 -0.03380 21 O 0.03616 -0.01209 -0.03868 22 O -0.01709 0.06655 -0.02216 23 O 0.01164 0.01469 0.00618 24 O -0.00586 -0.00674 0.00998 25 O 0.00330 -0.00859 -0.00783 26 O 0.00896 0.03219 -0.00592 27 O 0.03658 0.01709 0.01355 28 O -0.02697 -0.00602 0.00709 29 O -0.00115 0.00193 -0.37408 30 O 0.00077 -0.00216 0.53939 31 O -0.45726 0.00645 -0.66025 32 O 0.45729 0.00694 -0.66029 33 O -0.00466 0.00606 -0.01355 34 O 0.00259 -0.00156 0.60542 35 O -0.03557 0.01089 -0.03445 36 O 0.03400 0.01041 -0.03885 37 O 0.00292 -0.00508 0.00987 38 O 0.00416 -0.00086 -0.02413 39 O 0.01443 0.00558 0.04379 40 O -0.00368 -0.00283 0.04544 41 O -0.10215 -0.01346 0.03392 42 O 0.00182 -0.04136 0.02385 43 O -0.02281 -0.00785 -0.01432 44 O -0.00014 0.01089 1.43175 45 O -0.00013 -0.01077 1.42552 46 O 0.00060 -0.00159 1.39810 47 Ru 0.00010 -0.00142 1.66185 48 Ru -0.00072 0.00133 -2.40045 49 Ru -0.00469 0.07585 0.30670 50 Ru 0.00331 0.00357 -0.35509 51 Ru 0.00292 -0.00094 -0.02241 52 Ru 0.01321 0.00456 0.02491 53 Ru 0.01464 0.05052 -0.03184 54 Ru -0.00084 0.00246 0.07329 55 Ru 0.00015 0.00026 1.66514 56 Ru -0.00110 0.04642 -2.36862 57 Ru -0.00791 -0.06674 0.37870 58 Ru -0.00169 0.24837 -0.27398 59 Ru 0.00142 -0.03058 -0.09460 60 Ru 0.00046 -0.00080 -0.03035 61 Ru 0.03704 -0.06138 0.00407 62 Ru 0.00073 0.00095 1.64891 63 Ru -0.00097 -0.04821 -2.37709 64 Ru -0.00117 0.01042 0.32647 65 Ru -0.00165 -0.26782 -0.29988 66 Ru -0.00691 0.00034 -0.04525 67 Ru 0.00239 0.00155 -0.00529 68 O -0.06348 0.02905 0.01716 69 O 0.01632 -0.03703 0.02034 70 O 0.00294 0.00401 -0.03149 71 O 0.01447 -0.00406 -0.00286 72 Ti -0.01357 0.01685 -0.02470 73 Ti 0.01935 0.00072 0.01207 74 Ti -0.00167 -0.01654 0.16149 75 H 0.01784 -0.00071 0.01787 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.195450 0.007178 20.161798 ( 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 -0.003475 0.034597 23.356104 ( 0.0000, 0.0000, 0.0000) 9 O 3.202286 -0.000619 22.754165 ( 0.0000, 0.0000, 0.0000) 10 O 1.247444 1.563787 21.421385 ( 0.0000, 0.0000, 0.0000) 11 O 5.147392 1.563677 21.421244 ( 0.0000, 0.0000, 0.0000) 12 O 0.007409 0.029970 25.915524 ( 0.0000, 0.0000, 0.0000) 13 O 4.447612 1.551509 24.662471 ( 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 3.192849 3.110104 20.168754 ( 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 -0.006483 3.065618 23.361411 ( 0.0000, 0.0000, 0.0000) 23 O 3.201580 3.111054 22.751251 ( 0.0000, 0.0000, 0.0000) 24 O 1.229099 4.668191 21.427019 ( 0.0000, 0.0000, 0.0000) 25 O 5.158137 4.666596 21.417094 ( 0.0000, 0.0000, 0.0000) 26 O 0.008030 3.048547 25.951464 ( 0.0000, 0.0000, 0.0000) 27 O 4.453070 4.666469 24.743498 ( 0.0000, 0.0000, 0.0000) 28 O 1.948278 4.637357 24.677568 ( 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 3.194476 6.217942 20.177670 ( 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 -0.012699 6.250451 23.348098 ( 0.0000, 0.0000, 0.0000) 38 O 3.197684 6.228140 22.544547 ( 0.0000, 0.0000, 0.0000) 39 O 1.231479 7.783651 21.404637 ( 0.0000, 0.0000, 0.0000) 40 O 5.159201 7.787356 21.403018 ( 0.0000, 0.0000, 0.0000) 41 O 0.065311 6.201782 25.990081 ( 0.0000, 0.0000, 0.0000) 42 O 4.441622 7.773538 24.762238 ( 0.0000, 0.0000, 0.0000) 43 O 1.956727 7.798366 24.702916 ( 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 -0.001156 0.013790 21.403183 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198334 1.552987 21.475864 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195843 -0.026127 24.914571 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002126 1.539358 24.620271 ( 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 -0.002488 3.110648 21.404365 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194017 4.657220 21.454610 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194800 3.129060 24.882391 ( 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 -0.003132 6.227745 21.511001 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195743 7.792252 21.451681 ( 0.0000, 0.0000, 0.0000) 68 O 3.018731 6.195766 26.792458 ( 0.0000, 0.0000, 0.0000) 69 O 3.178870 3.027424 26.564161 ( 0.0000, 0.0000, 0.0000) 70 O 3.179736 0.115016 26.592410 ( 0.0000, 0.0000, 0.0000) 71 O 1.948822 1.552197 24.658149 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.174965 6.204456 25.146308 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004313 4.454758 24.874879 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.005936 7.905870 24.884782 ( 0.0000, 0.0000, 0.0000) 75 H 0.685956 6.211247 26.752015 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:17:32 -1.84 +inf -547.385008 3 1 iter: 2 15:18:32 -2.46 -2.66 -548.067068 4 1 iter: 3 15:19:33 -2.82 -2.26 -548.471577 3 1 iter: 4 15:20:34 -3.27 -2.04 -547.329811 3 1 iter: 5 15:21:34 -3.81 -2.90 -547.333465 3 1 iter: 6 15:22:35 -3.97 -2.89 -547.305812 2 1 iter: 7 15:23:35 -4.12 -3.22 -547.300924 3 1 iter: 8 15:24:35 -4.30 -3.28 -547.299169 3 1 iter: 9 15:25:36 -4.64 -3.13 -547.311387 3 1 iter: 10 15:26:36 -4.64 -3.17 -547.299441 3 1 iter: 11 15:27:37 -4.63 -3.55 -547.299724 2 1 iter: 12 15:28:37 -5.07 -3.83 -547.300217 3 1 iter: 13 15:29:38 -5.58 -3.76 -547.299456 2 1 iter: 14 15:30:39 -5.89 -3.88 -547.298940 2 1 iter: 15 15:31:40 -6.05 -3.93 -547.301924 2 1 iter: 16 15:32:40 -5.97 -3.68 -547.299571 2 1 iter: 17 15:33:40 -6.45 -4.17 -547.299497 2 1 iter: 18 15:34:41 -6.37 -4.20 -547.299920 2 1 iter: 19 15:35:41 -6.54 -4.17 -547.299959 2 1 iter: 20 15:36:41 -6.66 -4.35 -547.299632 2 1 iter: 21 15:37:42 -6.85 -4.56 -547.300067 2 1 iter: 22 15:38:42 -7.16 -4.34 -547.299702 2 1 iter: 23 15:39:42 -7.12 -4.76 -547.299476 2 1 iter: 24 15:40:42 -7.58 -4.52 -547.299701 2 1 Converged after 24 iterations. Dipole moment: (-62.400483, -59.348103, -0.422255) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.407763 Potential: -604.604133 External: +0.000000 XC: -404.755883 Entropy (-ST): -1.723367 Local: +25.514236 -------------------------- Free energy: -548.161384 Extrapolated: -547.299701 Dipole-layer corrected work functions: 5.686543, 6.967628 eV Fermi level: -6.32709 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43124 0.49276 0 338 -6.36248 0.39172 0 339 -6.30626 0.29874 0 340 -6.25917 0.22431 1 337 -6.38122 0.42142 1 338 -6.36510 0.39594 1 339 -6.36174 0.39052 1 340 -6.32465 0.32928 No gap Forces in eV/Ang: 0 O 0.00010 0.04743 -0.37931 1 O 0.00114 -0.01631 0.48454 2 O -0.46568 0.00019 -0.67149 3 O 0.46582 0.00027 -0.67064 4 O 0.00911 -0.02725 0.01432 5 O -0.00104 0.14459 0.23923 6 O -0.00056 0.00870 -0.07153 7 O -0.00077 0.00634 -0.08000 8 O -0.00118 -0.13495 0.01754 9 O -0.01198 0.01146 0.06112 10 O -0.00735 -0.00426 -0.10187 11 O -0.01129 -0.01102 -0.13632 12 O 0.04704 -0.01195 0.12997 13 O -0.02022 0.00744 0.05643 14 O 0.00056 -0.03678 -0.38573 15 O 0.00249 0.01502 0.48524 16 O -0.45651 -0.00610 -0.66076 17 O 0.45637 -0.00655 -0.66074 18 O 0.00842 0.01731 0.01060 19 O -0.00123 -0.05160 0.26648 20 O -0.03638 -0.01352 -0.03454 21 O 0.03393 -0.01141 -0.03992 22 O -0.00812 0.21335 0.06027 23 O -0.00230 0.00918 0.05120 24 O -0.01092 0.00319 0.00034 25 O 0.03783 -0.00495 -0.00046 26 O 0.02469 0.05318 -0.04213 27 O 0.07269 0.00410 -0.00374 28 O -0.06218 -0.00098 0.03819 29 O -0.00091 0.00390 -0.37243 30 O 0.00094 -0.00156 0.53385 31 O -0.45638 0.00643 -0.66152 32 O 0.45638 0.00686 -0.66152 33 O -0.01022 0.02052 -0.02137 34 O 0.00172 0.00196 0.61322 35 O -0.03422 0.01149 -0.03421 36 O 0.03228 0.01199 -0.03935 37 O 0.00166 0.00292 0.16228 38 O -0.00474 -0.01037 -0.03845 39 O 0.05100 0.00097 0.05890 40 O -0.02418 -0.03499 0.03570 41 O 0.01963 -0.00856 0.10962 42 O 0.09362 -0.02676 -0.00259 43 O -0.07189 -0.02153 0.00845 44 O -0.00020 0.01021 1.43343 45 O -0.00021 -0.01048 1.42842 46 O 0.00064 -0.00099 1.40002 47 Ru 0.00003 -0.00099 1.66398 48 Ru -0.00071 0.00176 -2.39866 49 Ru -0.00526 0.08596 0.28913 50 Ru 0.00428 -0.00915 -0.37074 51 Ru 0.00498 -0.03528 0.07330 52 Ru 0.00891 0.01306 0.06895 53 Ru 0.00078 0.05474 -0.02674 54 Ru -0.02013 -0.00092 -0.02328 55 Ru 0.00024 0.00048 1.66796 56 Ru -0.00117 0.04556 -2.36682 57 Ru -0.00996 -0.07220 0.34911 58 Ru -0.00139 0.28340 -0.27717 59 Ru 0.01059 -0.01248 -0.01799 60 Ru 0.00271 -0.00698 0.00551 61 Ru 0.04527 -0.04127 -0.00912 62 Ru 0.00066 0.00037 1.64756 63 Ru -0.00093 -0.04716 -2.37319 64 Ru -0.00141 0.00424 0.30382 65 Ru -0.00043 -0.29592 -0.29363 66 Ru -0.01198 -0.00102 -0.18039 67 Ru -0.00032 -0.00161 0.03871 68 O -0.05685 -0.00250 0.10333 69 O 0.03591 -0.06229 0.02340 70 O 0.00776 0.00428 -0.03939 71 O 0.01843 -0.00389 0.01789 72 Ti 0.01325 0.03387 -0.05234 73 Ti -0.00929 0.08684 0.02403 74 Ti -0.00599 -0.05168 -0.13514 75 H -0.03514 -0.03563 -0.05331 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.195544 0.006097 20.162462 ( 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 -0.003101 0.027056 23.354159 ( 0.0000, 0.0000, 0.0000) 9 O 3.200635 -0.000114 22.756901 ( 0.0000, 0.0000, 0.0000) 10 O 1.246450 1.562997 21.417544 ( 0.0000, 0.0000, 0.0000) 11 O 5.147374 1.562924 21.417004 ( 0.0000, 0.0000, 0.0000) 12 O 0.006053 0.028637 25.906365 ( 0.0000, 0.0000, 0.0000) 13 O 4.445010 1.552122 24.664909 ( 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 3.193301 3.111242 20.170325 ( 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 -0.005740 3.071911 23.362808 ( 0.0000, 0.0000, 0.0000) 23 O 3.200485 3.110489 22.753110 ( 0.0000, 0.0000, 0.0000) 24 O 1.228977 4.669322 21.428292 ( 0.0000, 0.0000, 0.0000) 25 O 5.159130 4.667506 21.419728 ( 0.0000, 0.0000, 0.0000) 26 O 0.007577 3.049375 25.944795 ( 0.0000, 0.0000, 0.0000) 27 O 4.452764 4.664764 24.738293 ( 0.0000, 0.0000, 0.0000) 28 O 1.946733 4.639982 24.680661 ( 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 3.194550 6.218685 20.178339 ( 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 -0.013877 6.252565 23.354096 ( 0.0000, 0.0000, 0.0000) 38 O 3.197297 6.227948 22.545395 ( 0.0000, 0.0000, 0.0000) 39 O 1.232525 7.783518 21.407039 ( 0.0000, 0.0000, 0.0000) 40 O 5.158218 7.786266 21.403977 ( 0.0000, 0.0000, 0.0000) 41 O 0.066352 6.201333 25.993130 ( 0.0000, 0.0000, 0.0000) 42 O 4.441997 7.776250 24.759422 ( 0.0000, 0.0000, 0.0000) 43 O 1.956233 7.797210 24.708615 ( 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 -0.001272 0.012360 21.401892 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197958 1.552520 21.477951 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194947 -0.023916 24.917882 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000161 1.538693 24.621615 ( 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 -0.002234 3.110959 21.404966 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194316 4.657207 21.456074 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193824 3.129937 24.882663 ( 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 -0.003403 6.227979 21.505655 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195499 7.793081 21.454439 ( 0.0000, 0.0000, 0.0000) 68 O 3.029213 6.193538 26.792530 ( 0.0000, 0.0000, 0.0000) 69 O 3.178150 3.029765 26.564764 ( 0.0000, 0.0000, 0.0000) 70 O 3.179498 0.115527 26.595245 ( 0.0000, 0.0000, 0.0000) 71 O 1.947937 1.552269 24.659977 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.178509 6.206117 25.144275 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004335 4.464076 24.875450 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.005107 7.898542 24.867771 ( 0.0000, 0.0000, 0.0000) 75 H 0.689288 6.209346 26.751656 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:43:06 -2.46 +inf -547.340296 3 1 iter: 2 15:44:07 -3.06 -2.87 -547.399665 4 1 iter: 3 15:45:08 -3.68 -2.58 -547.313259 3 1 iter: 4 15:46:08 -3.97 -2.96 -547.358198 3 1 iter: 5 15:47:08 -4.33 -2.79 -547.303949 3 1 iter: 6 15:48:09 -4.59 -3.19 -547.305318 2 1 iter: 7 15:49:10 -4.64 -3.56 -547.305865 2 1 iter: 8 15:50:10 -4.87 -3.57 -547.308589 2 1 iter: 9 15:51:10 -5.20 -3.40 -547.307442 3 1 iter: 10 15:52:11 -5.25 -3.55 -547.304697 3 1 iter: 11 15:53:11 -5.31 -3.94 -547.305321 2 1 iter: 12 15:54:11 -5.85 -3.87 -547.304150 2 1 iter: 13 15:55:11 -6.30 -4.26 -547.303996 2 1 iter: 14 15:56:11 -6.48 -4.28 -547.304618 2 1 iter: 15 15:57:11 -6.58 -4.16 -547.304077 2 1 iter: 16 15:58:10 -6.76 -4.33 -547.303888 2 1 iter: 17 15:59:01 -7.20 -4.32 -547.304147 2 1 iter: 18 15:59:53 -7.36 -4.52 -547.304061 2 1 iter: 19 16:00:45 -7.39 -4.56 -547.304035 2 1 iter: 20 16:01:37 -7.44 -4.59 -547.304450 2 1 Converged after 20 iterations. Dipole moment: (-62.275611, -58.779794, -0.425014) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.632284 Potential: -603.984459 External: +0.000000 XC: -404.617400 Entropy (-ST): -1.725675 Local: +25.527963 -------------------------- Free energy: -548.167288 Extrapolated: -547.304450 Dipole-layer corrected work functions: 5.685676, 6.975131 eV Fermi level: -6.33040 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43454 0.49274 0 338 -6.36519 0.39073 0 339 -6.31027 0.29989 0 340 -6.26436 0.22710 1 337 -6.38361 0.41998 1 338 -6.36739 0.39428 1 339 -6.36578 0.39169 1 340 -6.32829 0.32980 No gap Forces in eV/Ang: 0 O 0.00032 0.04435 -0.37741 1 O 0.00108 -0.01541 0.48725 2 O -0.46504 0.00013 -0.67004 3 O 0.46512 0.00022 -0.66916 4 O 0.00577 -0.01615 0.00693 5 O -0.00075 0.13143 0.22679 6 O -0.00077 0.00947 -0.06902 7 O -0.00048 0.00747 -0.07692 8 O -0.00048 -0.01321 0.03510 9 O 0.00648 0.00544 0.03353 10 O 0.00063 -0.00527 -0.05402 11 O -0.00308 -0.00781 -0.07703 12 O 0.03940 -0.03220 0.07547 13 O 0.00734 0.00589 0.03385 14 O 0.00071 -0.03414 -0.38200 15 O 0.00229 0.01505 0.48710 16 O -0.45620 -0.00606 -0.65913 17 O 0.45609 -0.00648 -0.65916 18 O 0.00195 0.00444 -0.00297 19 O -0.00105 -0.04580 0.26973 20 O -0.03709 -0.01333 -0.03315 21 O 0.03489 -0.01152 -0.03845 22 O -0.00714 0.09103 0.05045 23 O 0.00592 0.00939 0.02742 24 O -0.00706 -0.00125 -0.00994 25 O 0.01112 -0.00610 -0.02415 26 O 0.01607 0.03046 -0.00707 27 O 0.04724 0.01179 0.01623 28 O -0.01946 -0.00597 0.02562 29 O -0.00096 0.00271 -0.37171 30 O 0.00091 -0.00174 0.53682 31 O -0.45615 0.00646 -0.66005 32 O 0.45613 0.00689 -0.66009 33 O -0.00747 0.01440 -0.01231 34 O 0.00191 0.00275 0.60398 35 O -0.03406 0.01098 -0.03324 36 O 0.03241 0.01139 -0.03804 37 O 0.00271 -0.00656 0.04711 38 O -0.00032 -0.00768 -0.02950 39 O 0.02001 -0.00306 0.02517 40 O -0.00547 -0.02044 0.02226 41 O -0.03059 0.01607 0.05707 42 O 0.05305 -0.02540 0.00815 43 O -0.03656 -0.00726 -0.00379 44 O -0.00014 0.01042 1.43687 45 O -0.00015 -0.01057 1.43120 46 O 0.00062 -0.00112 1.40302 47 Ru 0.00008 -0.00148 1.66260 48 Ru -0.00074 0.00156 -2.39422 49 Ru -0.00473 0.08052 0.30284 50 Ru 0.00350 -0.00563 -0.36717 51 Ru 0.00301 -0.02189 0.04681 52 Ru 0.00440 0.00681 0.02829 53 Ru -0.00252 0.02508 -0.02818 54 Ru -0.00525 -0.00842 -0.01800 55 Ru 0.00019 0.00055 1.66610 56 Ru -0.00116 0.04625 -2.36208 57 Ru -0.00919 -0.07053 0.36625 58 Ru -0.00150 0.26808 -0.27921 59 Ru 0.00542 -0.00884 -0.01278 60 Ru 0.00290 -0.00819 0.00096 61 Ru 0.02227 -0.01665 0.01582 62 Ru 0.00069 0.00068 1.64825 63 Ru -0.00091 -0.04805 -2.36963 64 Ru -0.00157 0.00789 0.31616 65 Ru -0.00106 -0.28095 -0.29848 66 Ru -0.00408 -0.00084 -0.05514 67 Ru 0.00177 0.00272 0.01991 68 O -0.07202 0.03286 0.01127 69 O 0.03101 -0.05451 0.00618 70 O 0.00603 0.00997 -0.02384 71 O 0.01016 0.00191 0.00943 72 Ti -0.00079 0.00956 0.00448 73 Ti -0.00227 0.04552 0.00276 74 Ti -0.00848 -0.03459 0.00196 75 H -0.00754 -0.01687 -0.01504 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.195691 0.005671 20.162599 ( 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 -0.003148 0.026205 23.354246 ( 0.0000, 0.0000, 0.0000) 9 O 3.200842 -0.000083 22.757415 ( 0.0000, 0.0000, 0.0000) 10 O 1.246723 1.562845 21.416330 ( 0.0000, 0.0000, 0.0000) 11 O 5.147100 1.562674 21.415294 ( 0.0000, 0.0000, 0.0000) 12 O 0.006911 0.028442 25.908341 ( 0.0000, 0.0000, 0.0000) 13 O 4.445105 1.552307 24.665591 ( 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 3.193319 3.111375 20.170156 ( 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 -0.006008 3.074258 23.363089 ( 0.0000, 0.0000, 0.0000) 23 O 3.200641 3.110743 22.753590 ( 0.0000, 0.0000, 0.0000) 24 O 1.228792 4.669244 21.428324 ( 0.0000, 0.0000, 0.0000) 25 O 5.159400 4.667364 21.419426 ( 0.0000, 0.0000, 0.0000) 26 O 0.007888 3.049809 25.944490 ( 0.0000, 0.0000, 0.0000) 27 O 4.453531 4.664991 24.738501 ( 0.0000, 0.0000, 0.0000) 28 O 1.946314 4.639924 24.681248 ( 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 3.194388 6.218966 20.178061 ( 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 -0.013855 6.252592 23.354638 ( 0.0000, 0.0000, 0.0000) 38 O 3.197326 6.227822 22.544764 ( 0.0000, 0.0000, 0.0000) 39 O 1.232949 7.783566 21.408057 ( 0.0000, 0.0000, 0.0000) 40 O 5.158043 7.785956 21.404878 ( 0.0000, 0.0000, 0.0000) 41 O 0.065051 6.201373 25.994555 ( 0.0000, 0.0000, 0.0000) 42 O 4.442528 7.775633 24.759736 ( 0.0000, 0.0000, 0.0000) 43 O 1.955634 7.797048 24.708640 ( 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 -0.001183 0.012021 21.402104 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198158 1.552636 21.478655 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194997 -0.023300 24.917183 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000141 1.538658 24.622665 ( 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 -0.002137 3.110553 21.403675 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194352 4.657030 21.455895 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194481 3.129356 24.883103 ( 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 -0.003509 6.227931 21.504966 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195557 7.793237 21.454820 ( 0.0000, 0.0000, 0.0000) 68 O 3.027966 6.194221 26.792619 ( 0.0000, 0.0000, 0.0000) 69 O 3.178807 3.028600 26.565000 ( 0.0000, 0.0000, 0.0000) 70 O 3.179630 0.115682 26.594619 ( 0.0000, 0.0000, 0.0000) 71 O 1.948190 1.552204 24.660038 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.178332 6.206523 25.144296 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.004087 4.465368 24.875425 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.005166 7.897458 24.868792 ( 0.0000, 0.0000, 0.0000) 75 H 0.689534 6.209004 26.751673 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:03:39 -3.46 +inf -548.058790 3 1 iter: 2 16:04:32 -1.54 -2.13 -613.517371 33 1 iter: 3 16:05:23 -2.19 -1.24 -557.351623 36 1 iter: 4 16:06:15 -2.05 -1.65 -547.469189 4 1 iter: 5 16:07:07 -2.80 -2.55 -547.386206 3 1 iter: 6 16:07:59 -3.20 -2.71 -547.324017 3 1 iter: 7 16:08:51 -3.45 -3.16 -547.306518 3 1 iter: 8 16:09:42 -4.09 -3.27 -547.306901 3 1 iter: 9 16:10:34 -4.52 -3.58 -547.313542 3 1 iter: 10 16:11:26 -4.68 -3.38 -547.306615 2 1 iter: 11 16:12:18 -4.97 -3.93 -547.306747 2 1 iter: 12 16:13:10 -5.23 -3.92 -547.306685 2 1 iter: 13 16:14:02 -5.48 -3.97 -547.305914 2 1 iter: 14 16:14:57 -5.79 -4.14 -547.306342 2 1 iter: 15 16:16:00 -6.02 -4.00 -547.306921 2 1 iter: 16 16:17:02 -6.06 -3.92 -547.305714 2 1 iter: 17 16:18:04 -6.16 -4.35 -547.305264 2 1 iter: 18 16:19:06 -6.49 -4.54 -547.305459 2 1 iter: 19 16:20:07 -6.72 -4.56 -547.305118 2 1 iter: 20 16:21:09 -7.00 -4.48 -547.305291 2 1 iter: 21 16:22:11 -7.31 -4.63 -547.305313 2 1 iter: 22 16:23:13 -7.29 -4.70 -547.305220 2 1 iter: 23 16:24:15 -7.16 -4.71 -547.305162 2 1 iter: 24 16:25:17 -7.33 -4.65 -547.305359 2 1 iter: 25 16:26:19 -7.58 -5.01 -547.305352 2 1 Converged after 25 iterations. Dipole moment: (-62.284842, -58.699189, -0.425251) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +436.325512 Potential: -603.733036 External: +0.000000 XC: -404.562611 Entropy (-ST): -1.726562 Local: +25.528066 -------------------------- Free energy: -548.168633 Extrapolated: -547.305352 Dipole-layer corrected work functions: 5.686737, 6.976911 eV Fermi level: -6.33182 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43527 0.49185 0 338 -6.36602 0.38979 0 339 -6.31238 0.30103 0 340 -6.26685 0.22870 1 337 -6.38512 0.42012 1 338 -6.36854 0.39385 1 339 -6.36736 0.39194 1 340 -6.32914 0.32887 No gap Forces in eV/Ang: 0 O 0.00030 0.04380 -0.37776 1 O 0.00100 -0.01531 0.48761 2 O -0.46571 0.00018 -0.67091 3 O 0.46581 0.00026 -0.67005 4 O 0.00481 -0.01376 0.00794 5 O -0.00039 0.12719 0.22870 6 O -0.00103 0.00931 -0.06952 7 O -0.00022 0.00718 -0.07713 8 O -0.00175 -0.01198 0.03991 9 O 0.00525 0.00935 0.03226 10 O -0.00609 -0.00602 -0.03868 11 O 0.00480 -0.00839 -0.05769 12 O 0.03741 -0.02329 0.03667 13 O 0.01090 0.00128 0.02736 14 O 0.00067 -0.03400 -0.38208 15 O 0.00233 0.01496 0.48724 16 O -0.45695 -0.00616 -0.66003 17 O 0.45684 -0.00656 -0.66007 18 O 0.00275 0.00600 0.00201 19 O -0.00040 -0.04474 0.25712 20 O -0.03742 -0.01304 -0.03350 21 O 0.03516 -0.01151 -0.03889 22 O -0.00087 0.05882 0.04277 23 O 0.00431 0.00357 0.02809 24 O -0.00555 -0.00071 -0.00948 25 O 0.01059 -0.00360 -0.02206 26 O 0.01513 0.01637 -0.01780 27 O 0.02639 0.00656 0.01277 28 O -0.00476 -0.00453 0.02961 29 O -0.00089 0.00280 -0.37195 30 O 0.00100 -0.00160 0.53624 31 O -0.45686 0.00649 -0.66090 32 O 0.45683 0.00687 -0.66093 33 O -0.00740 0.01211 -0.00990 34 O 0.00218 0.00461 0.61214 35 O -0.03404 0.01089 -0.03464 36 O 0.03234 0.01163 -0.03941 37 O 0.00177 0.00294 0.06793 38 O -0.00121 -0.00938 -0.02514 39 O 0.01368 -0.00455 0.01766 40 O -0.00136 -0.01921 0.01659 41 O -0.01664 0.00358 0.04994 42 O 0.04281 -0.01600 0.00736 43 O -0.02970 -0.00620 0.00776 44 O -0.00013 0.01059 1.43227 45 O -0.00013 -0.01071 1.42664 46 O 0.00060 -0.00108 1.39833 47 Ru 0.00008 -0.00134 1.66199 48 Ru -0.00076 0.00175 -2.40152 49 Ru -0.00444 0.08001 0.30318 50 Ru 0.00332 -0.00772 -0.37067 51 Ru 0.00316 -0.01710 0.04669 52 Ru 0.00110 0.00744 0.01131 53 Ru -0.00164 -0.00437 -0.02881 54 Ru 0.00271 -0.00722 -0.01682 55 Ru 0.00020 0.00047 1.66542 56 Ru -0.00120 0.04638 -2.36930 57 Ru -0.00917 -0.07057 0.36247 58 Ru -0.00138 0.26781 -0.28340 59 Ru 0.00454 -0.00139 0.01705 60 Ru 0.00161 -0.00574 0.00268 61 Ru 0.01517 0.01298 0.00228 62 Ru 0.00068 0.00056 1.64757 63 Ru -0.00088 -0.04846 -2.37671 64 Ru -0.00187 0.00801 0.31211 65 Ru -0.00098 -0.27894 -0.30087 66 Ru -0.00020 -0.00433 -0.04501 67 Ru 0.00158 -0.00247 0.00890 68 O -0.05362 0.02803 0.01452 69 O 0.03349 -0.05480 0.01700 70 O 0.00740 0.00505 -0.01696 71 O 0.00788 0.00207 0.00791 72 Ti -0.00170 0.00545 0.01087 73 Ti -0.00167 0.02798 -0.00334 74 Ti -0.00693 -0.01081 -0.00605 75 H -0.00294 -0.01755 -0.00917 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196180 0.004043 20.163153 ( 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 -0.003365 0.023118 23.355047 ( 0.0000, 0.0000, 0.0000) 9 O 3.201216 0.000376 22.759894 ( 0.0000, 0.0000, 0.0000) 10 O 1.247191 1.562066 21.411791 ( 0.0000, 0.0000, 0.0000) 11 O 5.146444 1.561601 21.409048 ( 0.0000, 0.0000, 0.0000) 12 O 0.009593 0.027662 25.910484 ( 0.0000, 0.0000, 0.0000) 13 O 4.445067 1.552940 24.668241 ( 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 3.193532 3.112142 20.170075 ( 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 -0.006533 3.080482 23.364366 ( 0.0000, 0.0000, 0.0000) 23 O 3.200936 3.111222 22.755492 ( 0.0000, 0.0000, 0.0000) 24 O 1.228136 4.669191 21.428555 ( 0.0000, 0.0000, 0.0000) 25 O 5.160529 4.667145 21.418822 ( 0.0000, 0.0000, 0.0000) 26 O 0.008841 3.051561 25.940996 ( 0.0000, 0.0000, 0.0000) 27 O 4.455371 4.665173 24.738251 ( 0.0000, 0.0000, 0.0000) 28 O 1.945256 4.640287 24.684270 ( 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 3.193837 6.220063 20.177364 ( 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 -0.013957 6.253278 23.359881 ( 0.0000, 0.0000, 0.0000) 38 O 3.197326 6.227269 22.542921 ( 0.0000, 0.0000, 0.0000) 39 O 1.234179 7.783542 21.411608 ( 0.0000, 0.0000, 0.0000) 40 O 5.157687 7.784598 21.407987 ( 0.0000, 0.0000, 0.0000) 41 O 0.060226 6.201108 26.000418 ( 0.0000, 0.0000, 0.0000) 42 O 4.444495 7.774717 24.760381 ( 0.0000, 0.0000, 0.0000) 43 O 1.953409 7.796426 24.710707 ( 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 -0.000918 0.010803 21.403429 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198539 1.552933 21.480370 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194912 -0.021960 24.915568 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000039 1.538237 24.625942 ( 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 -0.001800 3.109537 21.401414 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194511 4.656479 21.455779 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196146 3.129022 24.884483 ( 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 -0.003727 6.227638 21.501616 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195715 7.793783 21.456296 ( 0.0000, 0.0000, 0.0000) 68 O 3.027505 6.195958 26.792974 ( 0.0000, 0.0000, 0.0000) 69 O 3.181130 3.024791 26.566568 ( 0.0000, 0.0000, 0.0000) 70 O 3.180143 0.116231 26.593511 ( 0.0000, 0.0000, 0.0000) 71 O 1.948979 1.552230 24.660605 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.178749 6.207982 25.144415 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003508 4.471283 24.874470 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.005384 7.892603 24.867350 ( 0.0000, 0.0000, 0.0000) 75 H 0.691586 6.207306 26.751460 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:28:48 -2.90 +inf -547.320783 3 1 iter: 2 16:29:50 -3.04 -2.91 -549.225903 3 1 iter: 3 16:30:52 -3.26 -1.99 -547.306440 2 1 iter: 4 16:31:54 -4.00 -3.32 -547.306334 3 1 iter: 5 16:32:55 -4.59 -3.40 -547.305790 3 1 iter: 6 16:33:57 -4.88 -3.54 -547.306780 2 1 iter: 7 16:34:59 -5.14 -3.73 -547.306159 2 1 iter: 8 16:36:01 -5.30 -3.82 -547.309178 2 1 iter: 9 16:37:03 -5.57 -3.55 -547.305171 2 1 iter: 10 16:38:05 -5.59 -3.64 -547.306522 3 1 iter: 11 16:39:06 -5.53 -3.78 -547.307045 3 1 iter: 12 16:40:08 -5.86 -3.90 -547.307457 2 1 iter: 13 16:41:09 -6.23 -3.80 -547.306341 2 1 iter: 14 16:42:11 -6.52 -4.16 -547.306242 2 1 iter: 15 16:43:13 -6.51 -4.25 -547.305764 2 1 iter: 16 16:44:15 -7.13 -4.52 -547.305958 2 1 iter: 17 16:45:17 -7.02 -4.56 -547.305786 2 1 iter: 18 16:46:18 -7.12 -4.61 -547.305799 2 1 iter: 19 16:47:15 -7.45 -4.56 -547.305942 2 1 Converged after 19 iterations. Dipole moment: (-62.278396, -58.369438, -0.429025) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.415056 Potential: -603.005717 External: +0.000000 XC: -404.384806 Entropy (-ST): -1.727975 Local: +25.533512 -------------------------- Free energy: -548.169930 Extrapolated: -547.305942 Dipole-layer corrected work functions: 5.686491, 6.988115 eV Fermi level: -6.33730 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44041 0.49142 0 338 -6.37047 0.38811 0 339 -6.31941 0.30358 0 340 -6.27403 0.23125 1 337 -6.39027 0.41961 1 338 -6.37396 0.39375 1 339 -6.37195 0.39051 1 340 -6.33455 0.32875 No gap Forces in eV/Ang: 0 O 0.00029 0.04161 -0.37680 1 O 0.00073 -0.01461 0.48978 2 O -0.46557 0.00025 -0.67053 3 O 0.46571 0.00033 -0.66970 4 O 0.00146 -0.00262 0.00398 5 O 0.00094 0.11213 0.23383 6 O -0.00134 0.00885 -0.06885 7 O 0.00024 0.00647 -0.07545 8 O -0.00284 0.03829 0.04530 9 O 0.01143 0.01101 0.01487 10 O -0.01262 -0.00274 0.01531 11 O 0.01755 0.00060 0.00387 12 O 0.03225 -0.01506 -0.02073 13 O 0.03176 -0.00637 0.00062 14 O 0.00063 -0.03261 -0.38114 15 O 0.00226 0.01472 0.48856 16 O -0.45695 -0.00651 -0.65966 17 O 0.45689 -0.00681 -0.65969 18 O 0.00230 0.00182 0.00327 19 O 0.00171 -0.04097 0.23816 20 O -0.03806 -0.01211 -0.03321 21 O 0.03566 -0.01143 -0.03899 22 O 0.01119 -0.03771 0.02578 23 O 0.00739 -0.00727 0.00618 24 O 0.00181 -0.00376 -0.01470 25 O -0.00056 -0.00072 -0.02915 26 O 0.01532 -0.03114 -0.00184 27 O -0.03064 0.00798 0.02407 28 O 0.04698 0.00346 0.02506 29 O -0.00076 0.00217 -0.37174 30 O 0.00127 -0.00149 0.53722 31 O -0.45687 0.00663 -0.66043 32 O 0.45682 0.00696 -0.66045 33 O -0.00594 0.00577 -0.00274 34 O 0.00299 0.00931 0.61641 35 O -0.03322 0.01072 -0.03689 36 O 0.03153 0.01235 -0.04169 37 O 0.00292 -0.00930 -0.00597 38 O -0.00115 -0.01164 -0.01236 39 O -0.00752 -0.00383 -0.00934 40 O 0.00990 -0.00618 -0.00305 41 O 0.00604 0.00613 0.02461 42 O -0.00174 -0.00244 0.00898 43 O 0.00802 -0.00322 0.01182 44 O -0.00009 0.01134 1.43528 45 O -0.00007 -0.01143 1.42950 46 O 0.00055 -0.00096 1.40140 47 Ru 0.00010 -0.00102 1.65992 48 Ru -0.00078 0.00214 -2.40097 49 Ru -0.00324 0.07674 0.31229 50 Ru 0.00234 -0.01340 -0.37042 51 Ru -0.00026 -0.00565 0.02078 52 Ru -0.00610 0.00363 -0.03278 53 Ru -0.00282 -0.05422 -0.00109 54 Ru 0.01852 -0.00034 -0.01489 55 Ru 0.00021 0.00014 1.66315 56 Ru -0.00128 0.04654 -2.36823 57 Ru -0.00874 -0.07062 0.36388 58 Ru -0.00130 0.26187 -0.28841 59 Ru -0.00129 0.01522 0.06404 60 Ru 0.00090 -0.00434 0.01001 61 Ru -0.01158 0.05549 0.01824 62 Ru 0.00067 0.00039 1.64634 63 Ru -0.00080 -0.04931 -2.37551 64 Ru -0.00308 0.01008 0.31102 65 Ru -0.00102 -0.26693 -0.30231 66 Ru 0.01110 -0.00568 0.07604 67 Ru 0.00364 -0.00704 -0.00799 68 O -0.05087 0.02886 0.00766 69 O 0.03632 -0.06195 -0.00400 70 O 0.01119 -0.00071 -0.02641 71 O 0.00134 0.00756 0.00008 72 Ti -0.00482 -0.00736 0.02903 73 Ti -0.00395 -0.02016 -0.02145 74 Ti -0.00037 0.03425 0.03355 75 H 0.00646 -0.01296 0.00748 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196275 0.004032 20.163246 ( 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 -0.003474 0.024319 23.356478 ( 0.0000, 0.0000, 0.0000) 9 O 3.201877 0.000500 22.759821 ( 0.0000, 0.0000, 0.0000) 10 O 1.247169 1.562242 21.412392 ( 0.0000, 0.0000, 0.0000) 11 O 5.146728 1.561723 21.409244 ( 0.0000, 0.0000, 0.0000) 12 O 0.011130 0.027578 25.914755 ( 0.0000, 0.0000, 0.0000) 13 O 4.446342 1.552667 24.668049 ( 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 3.193472 3.111992 20.169738 ( 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 -0.006629 3.080958 23.365045 ( 0.0000, 0.0000, 0.0000) 23 O 3.201407 3.111408 22.755828 ( 0.0000, 0.0000, 0.0000) 24 O 1.228102 4.668810 21.427915 ( 0.0000, 0.0000, 0.0000) 25 O 5.160511 4.666786 21.417404 ( 0.0000, 0.0000, 0.0000) 26 O 0.009504 3.051047 25.942979 ( 0.0000, 0.0000, 0.0000) 27 O 4.455789 4.666025 24.740234 ( 0.0000, 0.0000, 0.0000) 28 O 1.945876 4.639486 24.684020 ( 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 3.193593 6.220109 20.176881 ( 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 -0.013578 6.252751 23.358923 ( 0.0000, 0.0000, 0.0000) 38 O 3.197399 6.227009 22.542034 ( 0.0000, 0.0000, 0.0000) 39 O 1.234322 7.783552 21.411256 ( 0.0000, 0.0000, 0.0000) 40 O 5.157854 7.784497 21.407998 ( 0.0000, 0.0000, 0.0000) 41 O 0.060193 6.201140 26.000130 ( 0.0000, 0.0000, 0.0000) 42 O 4.445080 7.773204 24.761362 ( 0.0000, 0.0000, 0.0000) 43 O 1.953172 7.796380 24.708928 ( 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 -0.000796 0.010763 21.404569 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198714 1.553277 21.479975 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195229 -0.023143 24.913891 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000875 1.538387 24.625729 ( 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 -0.001783 3.109572 21.401620 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194448 4.656321 21.455440 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196842 3.129183 24.884534 ( 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 -0.003600 6.227417 21.503091 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195851 7.793411 21.455614 ( 0.0000, 0.0000, 0.0000) 68 O 3.021864 6.197387 26.793584 ( 0.0000, 0.0000, 0.0000) 69 O 3.182421 3.022360 26.566425 ( 0.0000, 0.0000, 0.0000) 70 O 3.180478 0.116062 26.591698 ( 0.0000, 0.0000, 0.0000) 71 O 1.949325 1.552161 24.660170 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.177405 6.207687 25.145418 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003454 4.468292 24.874443 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.005646 7.895661 24.873061 ( 0.0000, 0.0000, 0.0000) 75 H 0.690523 6.207421 26.751997 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:49:35 -3.33 +inf -547.340380 3 1 iter: 2 16:50:35 -2.82 -2.79 -551.458439 3 1 iter: 3 16:51:34 -2.98 -1.83 -547.313164 3 1 iter: 4 16:52:34 -3.81 -3.15 -547.314558 3 1 iter: 5 16:53:34 -4.50 -3.28 -547.311887 3 1 iter: 6 16:54:34 -4.88 -3.51 -547.309529 2 1 iter: 7 16:55:34 -5.03 -3.71 -547.307333 2 1 iter: 8 16:56:34 -5.67 -3.93 -547.309432 2 1 iter: 9 16:57:34 -5.60 -3.73 -547.306860 2 1 iter: 10 16:58:34 -5.92 -3.93 -547.306795 2 1 iter: 11 16:59:34 -6.13 -3.91 -547.308130 2 1 iter: 12 17:00:34 -6.20 -4.05 -547.307142 2 1 iter: 13 17:01:34 -6.47 -4.42 -547.307312 2 1 iter: 14 17:02:34 -6.89 -4.50 -547.307194 2 1 iter: 15 17:03:33 -7.22 -4.55 -547.307304 2 1 iter: 16 17:04:34 -7.37 -4.74 -547.307186 2 1 iter: 17 17:05:34 -7.57 -4.57 -547.307661 2 1 Converged after 17 iterations. Dipole moment: (-62.441904, -58.368002, -0.430080) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.516986 Potential: -603.091842 External: +0.000000 XC: -404.399350 Entropy (-ST): -1.726873 Local: +25.529981 -------------------------- Free energy: -548.171098 Extrapolated: -547.307661 Dipole-layer corrected work functions: 5.685658, 6.990482 eV Fermi level: -6.33807 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44137 0.49167 0 338 -6.37146 0.38847 0 339 -6.32011 0.30348 0 340 -6.27419 0.23035 1 337 -6.39120 0.41986 1 338 -6.37449 0.39338 1 339 -6.37300 0.39097 1 340 -6.33568 0.32935 No gap Forces in eV/Ang: 0 O 0.00024 0.04222 -0.37693 1 O 0.00067 -0.01572 0.48899 2 O -0.46551 0.00021 -0.66957 3 O 0.46567 0.00028 -0.66876 4 O 0.00015 0.00222 0.00232 5 O 0.00136 0.11496 0.24640 6 O -0.00139 0.00837 -0.06849 7 O 0.00021 0.00576 -0.07485 8 O -0.00036 0.02928 0.03302 9 O 0.00734 0.00799 -0.00035 10 O -0.01205 -0.00361 0.02006 11 O 0.01906 0.00076 0.01359 12 O 0.02214 0.01583 -0.01710 13 O 0.02328 -0.00725 -0.00030 14 O 0.00056 -0.03346 -0.38075 15 O 0.00228 0.01548 0.48837 16 O -0.45672 -0.00609 -0.65868 17 O 0.45666 -0.00637 -0.65869 18 O 0.00224 0.00039 0.00376 19 O 0.00254 -0.04308 0.23748 20 O -0.03826 -0.01187 -0.03318 21 O 0.03560 -0.01142 -0.03900 22 O 0.01237 -0.05145 0.01041 23 O 0.00650 -0.00889 -0.00352 24 O 0.00589 -0.00340 -0.01190 25 O -0.00091 -0.00030 -0.01981 26 O 0.01249 -0.03108 0.00364 27 O -0.03862 0.00811 0.01877 28 O 0.04524 0.00423 0.02369 29 O -0.00070 0.00292 -0.37215 30 O 0.00140 -0.00132 0.53716 31 O -0.45660 0.00619 -0.65931 32 O 0.45656 0.00650 -0.65932 33 O -0.00478 0.00082 0.00160 34 O 0.00324 0.01074 0.61825 35 O -0.03308 0.01090 -0.03658 36 O 0.03123 0.01295 -0.04179 37 O 0.00171 -0.00604 -0.01373 38 O -0.00038 -0.01155 -0.00370 39 O -0.01221 -0.00420 -0.00755 40 O 0.00988 -0.00133 -0.00558 41 O 0.01409 -0.00343 0.00449 42 O -0.01519 0.00780 0.00234 43 O 0.01729 -0.00186 0.01037 44 O -0.00009 0.01048 1.43625 45 O -0.00009 -0.01068 1.43086 46 O 0.00054 -0.00086 1.40236 47 Ru 0.00010 -0.00190 1.66188 48 Ru -0.00077 0.00193 -2.39589 49 Ru -0.00317 0.07696 0.31222 50 Ru 0.00255 -0.01382 -0.36438 51 Ru -0.00024 -0.01172 0.01660 52 Ru -0.00461 0.00143 -0.02040 53 Ru 0.00391 -0.03564 -0.00661 54 Ru 0.01447 -0.00732 0.01645 55 Ru 0.00024 0.00100 1.66504 56 Ru -0.00130 0.04733 -2.36470 57 Ru -0.00880 -0.06982 0.36062 58 Ru -0.00114 0.26398 -0.28508 59 Ru -0.00029 0.00908 0.05047 60 Ru 0.00260 -0.00798 0.01201 61 Ru -0.00135 0.03593 0.02371 62 Ru 0.00065 0.00040 1.64801 63 Ru -0.00079 -0.04982 -2.37170 64 Ru -0.00329 0.00920 0.30701 65 Ru -0.00087 -0.26946 -0.29720 66 Ru 0.00851 -0.00116 0.05329 67 Ru 0.00452 -0.00023 0.00373 68 O -0.03286 0.00557 0.02371 69 O 0.02869 -0.05275 -0.00515 70 O 0.01327 -0.00345 -0.01939 71 O 0.00222 0.00805 0.00148 72 Ti -0.00196 -0.00294 0.03407 73 Ti -0.00099 0.02592 -0.00970 74 Ti 0.00067 -0.00305 -0.03043 75 H 0.00794 -0.01512 0.00826 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196324 0.004141 20.163162 ( 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 -0.003664 0.026799 23.358011 ( 0.0000, 0.0000, 0.0000) 9 O 3.202523 0.000652 22.759477 ( 0.0000, 0.0000, 0.0000) 10 O 1.247231 1.562281 21.413202 ( 0.0000, 0.0000, 0.0000) 11 O 5.147028 1.561812 21.409741 ( 0.0000, 0.0000, 0.0000) 12 O 0.012440 0.028315 25.917034 ( 0.0000, 0.0000, 0.0000) 13 O 4.447533 1.552427 24.667723 ( 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 3.193458 3.111828 20.169404 ( 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 -0.006624 3.078361 23.365088 ( 0.0000, 0.0000, 0.0000) 23 O 3.201904 3.111394 22.755422 ( 0.0000, 0.0000, 0.0000) 24 O 1.228161 4.668383 21.427298 ( 0.0000, 0.0000, 0.0000) 25 O 5.160462 4.666486 21.416149 ( 0.0000, 0.0000, 0.0000) 26 O 0.010092 3.050591 25.944161 ( 0.0000, 0.0000, 0.0000) 27 O 4.455287 4.666708 24.742192 ( 0.0000, 0.0000, 0.0000) 28 O 1.947142 4.638914 24.684147 ( 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 3.193379 6.220087 20.176610 ( 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 -0.013161 6.251993 23.358449 ( 0.0000, 0.0000, 0.0000) 38 O 3.197493 6.226716 22.541454 ( 0.0000, 0.0000, 0.0000) 39 O 1.233920 7.783493 21.410930 ( 0.0000, 0.0000, 0.0000) 40 O 5.158358 7.784545 21.408056 ( 0.0000, 0.0000, 0.0000) 41 O 0.059364 6.201091 26.000516 ( 0.0000, 0.0000, 0.0000) 42 O 4.445151 7.772573 24.762362 ( 0.0000, 0.0000, 0.0000) 43 O 1.953184 7.796569 24.707939 ( 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 -0.000739 0.010770 21.405850 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198748 1.553482 21.479035 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195552 -0.024341 24.912689 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001767 1.538390 24.626005 ( 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 -0.001820 3.109570 21.402630 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194443 4.656070 21.455337 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197338 3.129680 24.885253 ( 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 -0.003351 6.227251 21.505005 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196046 7.793237 21.455140 ( 0.0000, 0.0000, 0.0000) 68 O 3.018455 6.198244 26.794548 ( 0.0000, 0.0000, 0.0000) 69 O 3.183652 3.019807 26.566431 ( 0.0000, 0.0000, 0.0000) 70 O 3.180951 0.115907 26.590231 ( 0.0000, 0.0000, 0.0000) 71 O 1.949858 1.552399 24.659761 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.176534 6.207391 25.146630 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003532 4.467055 24.873666 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.005959 7.896902 24.876241 ( 0.0000, 0.0000, 0.0000) 75 H 0.690078 6.207304 26.752006 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:07:47 -3.31 +inf -547.988999 3 1 iter: 2 17:08:47 -1.58 -2.15 -608.833495 32 1 iter: 3 17:09:47 -2.19 -1.25 -556.272786 36 1 iter: 4 17:10:47 -2.06 -1.67 -547.445743 4 1 iter: 5 17:11:47 -2.85 -2.59 -547.384607 3 1 iter: 6 17:12:46 -3.26 -2.73 -547.330110 2 1 iter: 7 17:13:46 -3.49 -3.14 -547.309898 3 1 iter: 8 17:14:46 -4.17 -3.20 -547.311783 3 1 iter: 9 17:15:45 -4.64 -3.63 -547.315484 2 1 iter: 10 17:16:45 -4.75 -3.41 -547.309032 2 1 iter: 11 17:17:45 -5.08 -3.94 -547.309534 2 1 iter: 12 17:18:44 -5.35 -3.96 -547.309682 2 1 iter: 13 17:19:44 -5.57 -3.97 -547.308826 2 1 iter: 14 17:20:44 -5.85 -4.11 -547.309148 2 1 iter: 15 17:21:44 -6.04 -4.08 -547.309341 2 1 iter: 16 17:22:44 -6.06 -4.04 -547.308533 2 1 iter: 17 17:23:39 -6.21 -4.42 -547.308254 2 1 iter: 18 17:24:31 -6.56 -4.39 -547.308537 2 1 iter: 19 17:25:23 -6.83 -4.58 -547.308188 2 1 iter: 20 17:26:14 -7.04 -4.40 -547.308312 2 1 iter: 21 17:27:06 -7.23 -4.43 -547.308380 2 1 iter: 22 17:27:57 -7.21 -4.61 -547.308389 2 1 iter: 23 17:28:49 -7.23 -4.74 -547.308331 2 1 iter: 24 17:29:40 -7.34 -4.67 -547.308539 2 1 iter: 25 17:30:32 -7.75 -4.97 -547.308490 2 1 Converged after 25 iterations. Dipole moment: (-62.559286, -58.536714, -0.428837) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.584829 Potential: -603.132647 External: +0.000000 XC: -404.420090 Entropy (-ST): -1.726965 Local: +25.522901 -------------------------- Free energy: -548.171972 Extrapolated: -547.308490 Dipole-layer corrected work functions: 5.686618, 6.987672 eV Fermi level: -6.33714 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.43990 0.49095 0 338 -6.37028 0.38806 0 339 -6.31909 0.30332 0 340 -6.27311 0.23011 1 337 -6.39092 0.42086 1 338 -6.37352 0.39330 1 339 -6.37255 0.39173 1 340 -6.33430 0.32859 No gap Forces in eV/Ang: 0 O 0.00019 0.04313 -0.37708 1 O 0.00065 -0.01529 0.48852 2 O -0.46562 0.00021 -0.67057 3 O 0.46578 0.00027 -0.66977 4 O 0.00030 0.00185 0.00230 5 O 0.00150 0.11577 0.25309 6 O -0.00112 0.00816 -0.06953 7 O 0.00003 0.00547 -0.07587 8 O 0.00314 -0.00059 0.01955 9 O 0.00325 0.00564 0.00861 10 O -0.01247 -0.00496 0.01407 11 O 0.01514 -0.00196 0.00885 12 O 0.01526 -0.02164 -0.01089 13 O 0.01184 -0.00269 0.00581 14 O 0.00054 -0.03439 -0.38148 15 O 0.00223 0.01498 0.48806 16 O -0.45673 -0.00633 -0.65976 17 O 0.45668 -0.00661 -0.65975 18 O 0.00268 -0.00215 0.00305 19 O 0.00272 -0.04416 0.24414 20 O -0.03787 -0.01200 -0.03371 21 O 0.03513 -0.01152 -0.03968 22 O 0.00934 0.00128 0.02179 23 O 0.00359 -0.00692 0.00679 24 O 0.00556 -0.00276 -0.00229 25 O 0.00519 -0.00066 -0.00703 26 O 0.01341 0.00742 -0.01576 27 O -0.01457 0.00962 0.01685 28 O 0.02253 0.00348 0.02348 29 O -0.00075 0.00301 -0.37235 30 O 0.00149 -0.00136 0.53666 31 O -0.45660 0.00642 -0.66039 32 O 0.45657 0.00673 -0.66037 33 O -0.00456 0.00191 0.00077 34 O 0.00375 0.01090 0.61633 35 O -0.03291 0.01121 -0.03682 36 O 0.03092 0.01334 -0.04226 37 O 0.00191 -0.01217 0.00373 38 O -0.00084 -0.01006 -0.00383 39 O -0.00114 -0.00443 0.00421 40 O 0.00232 -0.00455 0.00279 41 O 0.01606 0.00098 0.00296 42 O -0.00050 0.00033 -0.00284 43 O 0.00675 -0.00997 0.00683 44 O -0.00010 0.01103 1.43185 45 O -0.00010 -0.01128 1.42663 46 O 0.00051 -0.00083 1.39823 47 Ru 0.00009 -0.00131 1.66256 48 Ru -0.00075 0.00199 -2.40196 49 Ru -0.00308 0.07700 0.30732 50 Ru 0.00256 -0.01400 -0.36122 51 Ru -0.00062 -0.00458 0.00196 52 Ru 0.00044 0.00244 -0.00622 53 Ru 0.00439 -0.00035 -0.02282 54 Ru 0.00888 0.00244 0.01281 55 Ru 0.00027 0.00050 1.66577 56 Ru -0.00130 0.04681 -2.37050 57 Ru -0.00859 -0.06974 0.35526 58 Ru -0.00124 0.26643 -0.28058 59 Ru 0.00149 0.00395 0.01439 60 Ru 0.00295 -0.00029 -0.00189 61 Ru 0.00402 0.00031 -0.00516 62 Ru 0.00065 0.00034 1.64830 63 Ru -0.00080 -0.04929 -2.37715 64 Ru -0.00381 0.00913 0.30486 65 Ru -0.00064 -0.27194 -0.29252 66 Ru 0.00478 -0.00358 0.01135 67 Ru 0.00221 -0.00804 -0.00249 68 O -0.04601 -0.00293 0.03149 69 O 0.02250 -0.05081 0.01692 70 O 0.01400 -0.00176 -0.01007 71 O 0.00594 0.00528 0.00599 72 Ti -0.00581 0.00824 0.03318 73 Ti -0.00099 0.01622 0.00828 74 Ti 0.00339 0.00465 -0.03363 75 H 0.01243 -0.01687 0.01200 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196568 0.003963 20.163498 ( 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 -0.003794 0.029168 23.361816 ( 0.0000, 0.0000, 0.0000) 9 O 3.203889 0.001273 22.759910 ( 0.0000, 0.0000, 0.0000) 10 O 1.246674 1.562197 21.414150 ( 0.0000, 0.0000, 0.0000) 11 O 5.148223 1.561794 21.409440 ( 0.0000, 0.0000, 0.0000) 12 O 0.016313 0.028187 25.923604 ( 0.0000, 0.0000, 0.0000) 13 O 4.450346 1.551862 24.668062 ( 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 3.193535 3.111672 20.169023 ( 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 -0.006317 3.078474 23.367224 ( 0.0000, 0.0000, 0.0000) 23 O 3.202985 3.111362 22.756249 ( 0.0000, 0.0000, 0.0000) 24 O 1.228313 4.667591 21.425906 ( 0.0000, 0.0000, 0.0000) 25 O 5.160760 4.665830 21.413086 ( 0.0000, 0.0000, 0.0000) 26 O 0.011992 3.049701 25.946361 ( 0.0000, 0.0000, 0.0000) 27 O 4.455068 4.668610 24.746313 ( 0.0000, 0.0000, 0.0000) 28 O 1.949564 4.637870 24.685461 ( 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 3.192653 6.220401 20.175795 ( 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 -0.012437 6.250670 23.357942 ( 0.0000, 0.0000, 0.0000) 38 O 3.197591 6.225641 22.539564 ( 0.0000, 0.0000, 0.0000) 39 O 1.233986 7.783266 21.410905 ( 0.0000, 0.0000, 0.0000) 40 O 5.158909 7.783992 21.408515 ( 0.0000, 0.0000, 0.0000) 41 O 0.059152 6.201028 26.001163 ( 0.0000, 0.0000, 0.0000) 42 O 4.446211 7.770285 24.764007 ( 0.0000, 0.0000, 0.0000) 43 O 1.952911 7.796102 24.705812 ( 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 -0.000521 0.009995 21.408750 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199001 1.554153 21.478139 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196319 -0.026497 24.908878 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003636 1.538366 24.627146 ( 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 -0.001687 3.109699 21.404280 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194544 4.655434 21.455094 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198976 3.130386 24.886275 ( 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 -0.002880 6.226757 21.507871 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196478 7.792639 21.454533 ( 0.0000, 0.0000, 0.0000) 68 O 3.007500 6.200725 26.797276 ( 0.0000, 0.0000, 0.0000) 69 O 3.187418 3.012513 26.566738 ( 0.0000, 0.0000, 0.0000) 70 O 3.182315 0.115629 26.586424 ( 0.0000, 0.0000, 0.0000) 71 O 1.950873 1.552708 24.659389 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.174302 6.207359 25.150090 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003459 4.465005 24.873505 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.006374 7.900320 24.882652 ( 0.0000, 0.0000, 0.0000) 75 H 0.689177 6.206312 26.753082 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:32:27 -2.88 +inf -547.311006 3 1 iter: 2 17:33:19 -3.60 -3.36 -547.439786 3 1 iter: 3 17:34:10 -4.12 -2.59 -547.311842 3 1 iter: 4 17:35:02 -4.54 -3.28 -547.313145 3 1 iter: 5 17:35:54 -4.90 -3.43 -547.309947 3 1 iter: 6 17:36:45 -5.04 -3.71 -547.310738 2 1 iter: 7 17:37:36 -5.20 -3.76 -547.309168 2 1 iter: 8 17:38:28 -5.60 -3.79 -547.310272 2 1 iter: 9 17:39:19 -5.77 -3.96 -547.309180 2 1 iter: 10 17:40:18 -5.75 -3.88 -547.309463 3 1 iter: 11 17:41:19 -5.89 -3.95 -547.309177 3 1 iter: 12 17:42:21 -6.27 -3.98 -547.309657 2 1 iter: 13 17:43:22 -6.72 -4.39 -547.309447 2 1 iter: 14 17:44:24 -6.85 -4.23 -547.309959 2 1 iter: 15 17:45:25 -6.96 -4.52 -547.309956 2 1 iter: 16 17:46:27 -7.10 -4.57 -547.309803 2 1 iter: 17 17:47:28 -7.37 -4.63 -547.309883 2 1 iter: 18 17:48:30 -7.25 -4.68 -547.310122 2 1 iter: 19 17:49:32 -7.44 -4.44 -547.309935 2 1 Converged after 19 iterations. Dipole moment: (-63.002782, -58.529952, -0.430161) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.616261 Potential: -603.158850 External: +0.000000 XC: -404.419067 Entropy (-ST): -1.725872 Local: +25.514657 -------------------------- Free energy: -548.172871 Extrapolated: -547.309935 Dipole-layer corrected work functions: 5.686335, 6.991406 eV Fermi level: -6.33887 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44154 0.49085 0 338 -6.37198 0.38802 0 339 -6.32090 0.30347 0 340 -6.27411 0.22902 1 337 -6.39329 0.42185 1 338 -6.37533 0.39343 1 339 -6.37430 0.39178 1 340 -6.33630 0.32905 No gap Forces in eV/Ang: 0 O 0.00011 0.04394 -0.37872 1 O 0.00052 -0.01555 0.48780 2 O -0.46550 0.00013 -0.67070 3 O 0.46569 0.00016 -0.66994 4 O -0.00128 0.00605 -0.00078 5 O 0.00224 0.11414 0.27444 6 O -0.00123 0.00744 -0.07058 7 O 0.00027 0.00444 -0.07632 8 O 0.00357 -0.04095 -0.02192 9 O -0.00282 -0.00349 -0.00547 10 O -0.00405 -0.00687 0.01733 11 O 0.00605 -0.00443 0.02069 12 O -0.02256 -0.01943 -0.01705 13 O -0.00611 0.00151 0.00048 14 O 0.00039 -0.03580 -0.38290 15 O 0.00214 0.01499 0.48777 16 O -0.45642 -0.00635 -0.66002 17 O 0.45640 -0.00662 -0.65996 18 O 0.00193 -0.00594 -0.00259 19 O 0.00431 -0.04551 0.25367 20 O -0.03764 -0.01186 -0.03467 21 O 0.03452 -0.01184 -0.04107 22 O 0.00551 0.02158 0.00038 23 O 0.00191 -0.00588 -0.00306 24 O 0.01048 -0.00423 0.00956 25 O 0.01099 -0.00030 0.02465 26 O 0.00977 0.03725 -0.02508 27 O -0.00374 0.01186 0.01262 28 O -0.00389 0.00759 0.01568 29 O -0.00076 0.00365 -0.37403 30 O 0.00185 -0.00113 0.53668 31 O -0.45623 0.00644 -0.66047 32 O 0.45621 0.00673 -0.66040 33 O -0.00048 -0.00503 0.00366 34 O 0.00520 0.01312 0.61867 35 O -0.03252 0.01186 -0.03805 36 O 0.03015 0.01471 -0.04434 37 O 0.00293 -0.01488 0.02162 38 O 0.00031 -0.00817 0.00844 39 O 0.00405 -0.00225 0.01764 40 O -0.00366 0.00053 0.00931 41 O 0.01233 -0.00130 -0.01246 42 O -0.00753 0.00158 -0.01065 43 O 0.00834 -0.01657 0.00121 44 O -0.00009 0.01129 1.43446 45 O -0.00010 -0.01173 1.42996 46 O 0.00043 -0.00068 1.40178 47 Ru 0.00009 -0.00119 1.66164 48 Ru -0.00074 0.00178 -2.39938 49 Ru -0.00270 0.07695 0.30778 50 Ru 0.00249 -0.01481 -0.34907 51 Ru -0.00171 0.00780 -0.02743 52 Ru 0.00626 -0.00114 0.00914 53 Ru 0.01326 0.03310 -0.02061 54 Ru 0.00514 0.00930 0.04223 55 Ru 0.00033 0.00038 1.66465 56 Ru -0.00132 0.04652 -2.36881 57 Ru -0.00807 -0.06934 0.34950 58 Ru -0.00128 0.26855 -0.27150 59 Ru 0.00355 -0.00935 -0.02718 60 Ru 0.00512 0.00250 -0.01444 61 Ru 0.01123 -0.03815 -0.00896 62 Ru 0.00064 0.00034 1.64676 63 Ru -0.00079 -0.04875 -2.37477 64 Ru -0.00501 0.00858 0.29990 65 Ru -0.00024 -0.27409 -0.28141 66 Ru 0.00203 -0.00206 -0.03436 67 Ru 0.00041 -0.00723 -0.00472 68 O -0.02485 -0.03050 0.00800 69 O -0.00172 0.00323 0.01997 70 O 0.01793 -0.00979 -0.02108 71 O 0.01128 0.00138 0.00514 72 Ti -0.00959 0.02074 0.04301 73 Ti 0.00243 0.02664 0.03611 74 Ti 0.01268 0.00129 -0.05108 75 H 0.02230 -0.01808 0.01803 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196540 0.003933 20.163584 ( 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 -0.003662 0.027589 23.361142 ( 0.0000, 0.0000, 0.0000) 9 O 3.203564 0.001257 22.760176 ( 0.0000, 0.0000, 0.0000) 10 O 1.246461 1.562045 21.413911 ( 0.0000, 0.0000, 0.0000) 11 O 5.148309 1.561685 21.409295 ( 0.0000, 0.0000, 0.0000) 12 O 0.015616 0.027609 25.921802 ( 0.0000, 0.0000, 0.0000) 13 O 4.449858 1.551959 24.668338 ( 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 3.193596 3.111741 20.169247 ( 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 -0.006129 3.079764 23.367439 ( 0.0000, 0.0000, 0.0000) 23 O 3.202783 3.111225 22.756470 ( 0.0000, 0.0000, 0.0000) 24 O 1.228425 4.667776 21.426209 ( 0.0000, 0.0000, 0.0000) 25 O 5.160907 4.666006 21.413815 ( 0.0000, 0.0000, 0.0000) 26 O 0.011900 3.050032 25.945365 ( 0.0000, 0.0000, 0.0000) 27 O 4.454949 4.668423 24.745460 ( 0.0000, 0.0000, 0.0000) 28 O 1.949262 4.638394 24.685911 ( 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 3.192712 6.220418 20.175997 ( 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 -0.012646 6.250919 23.358449 ( 0.0000, 0.0000, 0.0000) 38 O 3.197527 6.225588 22.539908 ( 0.0000, 0.0000, 0.0000) 39 O 1.234152 7.783225 21.411244 ( 0.0000, 0.0000, 0.0000) 40 O 5.158682 7.783905 21.408554 ( 0.0000, 0.0000, 0.0000) 41 O 0.059851 6.201071 26.001218 ( 0.0000, 0.0000, 0.0000) 42 O 4.446033 7.770751 24.763336 ( 0.0000, 0.0000, 0.0000) 43 O 1.953097 7.795776 24.706640 ( 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 -0.000575 0.009887 21.407977 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198975 1.554036 21.478565 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196258 -0.025876 24.909390 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003296 1.538348 24.627445 ( 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 -0.001628 3.109724 21.404068 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194633 4.655500 21.455196 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198741 3.130213 24.886117 ( 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 -0.002906 6.226821 21.506977 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196417 7.792691 21.454873 ( 0.0000, 0.0000, 0.0000) 68 O 3.008983 6.200077 26.796965 ( 0.0000, 0.0000, 0.0000) 69 O 3.187043 3.013434 26.566844 ( 0.0000, 0.0000, 0.0000) 70 O 3.182360 0.115617 26.586840 ( 0.0000, 0.0000, 0.0000) 71 O 1.950686 1.552688 24.659733 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.174779 6.207710 25.150109 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003424 4.466322 24.874060 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.006068 7.899536 24.879705 ( 0.0000, 0.0000, 0.0000) 75 H 0.689800 6.205985 26.753311 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:51:47 -3.89 +inf -547.362333 3 1 iter: 2 17:52:48 -2.66 -2.66 -553.782496 3 1 iter: 3 17:53:50 -2.86 -1.72 -547.321421 3 1 iter: 4 17:54:52 -3.75 -3.10 -547.320017 3 1 iter: 5 17:55:53 -4.26 -3.32 -547.313379 3 1 iter: 6 17:56:55 -4.66 -3.56 -547.310738 2 1 iter: 7 17:57:56 -4.98 -4.02 -547.309820 2 1 iter: 8 17:58:58 -5.58 -4.07 -547.311418 2 1 iter: 9 17:59:59 -5.63 -3.90 -547.309905 2 1 iter: 10 18:01:00 -5.95 -4.26 -547.310084 2 1 iter: 11 18:02:02 -6.18 -4.43 -547.310253 2 1 iter: 12 18:03:03 -6.53 -4.29 -547.310416 2 1 iter: 13 18:04:05 -6.77 -4.30 -547.310049 2 1 iter: 14 18:05:06 -7.02 -4.70 -547.310256 2 1 iter: 15 18:06:08 -7.05 -4.47 -547.309864 2 1 iter: 16 18:07:09 -7.54 -4.85 -547.309980 2 1 Converged after 16 iterations. Dipole moment: (-62.990982, -58.408676, -0.430268) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.563238 Potential: -603.108548 External: +0.000000 XC: -404.414407 Entropy (-ST): -1.726463 Local: +25.512968 -------------------------- Free energy: -548.173212 Extrapolated: -547.309980 Dipole-layer corrected work functions: 5.686416, 6.991812 eV Fermi level: -6.33911 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44160 0.49061 0 338 -6.37211 0.38784 0 339 -6.32133 0.30377 0 340 -6.27488 0.22980 1 337 -6.39345 0.42173 1 338 -6.37561 0.39350 1 339 -6.37453 0.39175 1 340 -6.33643 0.32886 No gap Forces in eV/Ang: 0 O 0.00016 0.04375 -0.37831 1 O 0.00054 -0.01548 0.48811 2 O -0.46620 0.00024 -0.67012 3 O 0.46636 0.00028 -0.66936 4 O -0.00110 0.00628 -0.00117 5 O 0.00220 0.11175 0.26493 6 O -0.00152 0.00758 -0.07028 7 O 0.00049 0.00479 -0.07603 8 O 0.00388 -0.01245 -0.01150 9 O 0.00099 -0.00213 -0.00104 10 O -0.00262 -0.00558 0.02129 11 O 0.00663 -0.00247 0.02420 12 O -0.01014 -0.01937 -0.01233 13 O 0.00338 0.00175 -0.00370 14 O 0.00051 -0.03532 -0.38287 15 O 0.00211 0.01524 0.48772 16 O -0.45721 -0.00629 -0.65934 17 O 0.45719 -0.00655 -0.65929 18 O 0.00191 -0.00712 -0.00294 19 O 0.00417 -0.04405 0.25058 20 O -0.03784 -0.01172 -0.03444 21 O 0.03483 -0.01178 -0.04082 22 O 0.00633 -0.00174 -0.00072 23 O 0.00373 -0.00550 -0.00662 24 O 0.00921 -0.00491 0.00544 25 O 0.00617 -0.00199 0.01257 26 O 0.00928 0.02406 -0.01280 27 O -0.00574 0.00976 0.02106 28 O 0.00883 0.00094 0.01679 29 O -0.00080 0.00306 -0.37373 30 O 0.00180 -0.00132 0.53656 31 O -0.45704 0.00628 -0.65988 32 O 0.45702 0.00658 -0.65982 33 O -0.00054 -0.00280 0.00220 34 O 0.00524 0.01273 0.61387 35 O -0.03268 0.01159 -0.03787 36 O 0.03043 0.01432 -0.04390 37 O 0.00372 -0.02023 0.00070 38 O 0.00033 -0.00716 0.00180 39 O -0.00020 -0.00131 0.01164 40 O -0.00004 0.00160 0.00699 41 O 0.00735 0.00479 -0.00435 42 O -0.00580 0.00247 -0.00406 43 O 0.01281 -0.00894 0.00237 44 O -0.00008 0.01116 1.43254 45 O -0.00008 -0.01136 1.42780 46 O 0.00043 -0.00091 1.39961 47 Ru 0.00010 -0.00133 1.66317 48 Ru -0.00075 0.00194 -2.40039 49 Ru -0.00271 0.07652 0.30832 50 Ru 0.00243 -0.01448 -0.35311 51 Ru -0.00126 0.00877 -0.01828 52 Ru 0.00464 0.00087 0.00101 53 Ru 0.00932 0.01439 -0.02383 54 Ru 0.00611 0.00867 0.01411 55 Ru 0.00032 0.00067 1.66633 56 Ru -0.00131 0.04680 -2.37009 57 Ru -0.00809 -0.06957 0.35154 58 Ru -0.00134 0.26764 -0.27426 59 Ru 0.00280 -0.00646 -0.01437 60 Ru 0.00462 0.00167 -0.01115 61 Ru 0.00611 -0.01866 0.00023 62 Ru 0.00064 0.00018 1.64866 63 Ru -0.00078 -0.04924 -2.37601 64 Ru -0.00521 0.00910 0.30142 65 Ru -0.00031 -0.27299 -0.28550 66 Ru 0.00388 -0.00297 -0.00555 67 Ru 0.00074 -0.01017 -0.00758 68 O -0.03958 -0.02598 0.03074 69 O 0.00260 -0.01019 0.01347 70 O 0.01787 -0.00696 -0.01380 71 O 0.00587 0.00221 0.00219 72 Ti -0.01035 0.01369 0.02175 73 Ti -0.00162 0.02377 0.02334 74 Ti 0.00760 -0.00532 -0.02797 75 H 0.01984 -0.01438 0.01402 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196578 0.003940 20.163846 ( 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 -0.003442 0.025909 23.361508 ( 0.0000, 0.0000, 0.0000) 9 O 3.203675 0.001454 22.760748 ( 0.0000, 0.0000, 0.0000) 10 O 1.245841 1.561658 21.414396 ( 0.0000, 0.0000, 0.0000) 11 O 5.149111 1.561462 21.409450 ( 0.0000, 0.0000, 0.0000) 12 O 0.015985 0.026300 25.921586 ( 0.0000, 0.0000, 0.0000) 13 O 4.450431 1.551893 24.668823 ( 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 3.193762 3.111637 20.169370 ( 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 -0.005565 3.081771 23.368651 ( 0.0000, 0.0000, 0.0000) 23 O 3.203016 3.110887 22.757011 ( 0.0000, 0.0000, 0.0000) 24 O 1.228859 4.667627 21.426165 ( 0.0000, 0.0000, 0.0000) 25 O 5.161366 4.665960 21.413860 ( 0.0000, 0.0000, 0.0000) 26 O 0.012759 3.050510 25.944611 ( 0.0000, 0.0000, 0.0000) 27 O 4.454480 4.669148 24.746329 ( 0.0000, 0.0000, 0.0000) 28 O 1.950082 4.638802 24.687539 ( 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 3.192482 6.220524 20.176005 ( 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 -0.012593 6.250353 23.358888 ( 0.0000, 0.0000, 0.0000) 38 O 3.197474 6.224891 22.539662 ( 0.0000, 0.0000, 0.0000) 39 O 1.234411 7.783040 21.411972 ( 0.0000, 0.0000, 0.0000) 40 O 5.158567 7.783573 21.408923 ( 0.0000, 0.0000, 0.0000) 41 O 0.061117 6.201234 26.001626 ( 0.0000, 0.0000, 0.0000) 42 O 4.446044 7.770552 24.762916 ( 0.0000, 0.0000, 0.0000) 43 O 1.953578 7.794900 24.707088 ( 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 -0.000589 0.009545 21.407629 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199121 1.554163 21.478844 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196671 -0.025694 24.908119 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003700 1.538468 24.628592 ( 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 -0.001423 3.109708 21.404248 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194911 4.655343 21.455068 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199156 3.130027 24.886390 ( 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 -0.002648 6.226660 21.506885 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196527 7.792314 21.455000 ( 0.0000, 0.0000, 0.0000) 68 O 3.005740 6.199652 26.798204 ( 0.0000, 0.0000, 0.0000) 69 O 3.188133 3.011585 26.567321 ( 0.0000, 0.0000, 0.0000) 70 O 3.183379 0.115329 26.585526 ( 0.0000, 0.0000, 0.0000) 71 O 1.950910 1.552831 24.660147 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.174352 6.208482 25.152031 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003364 4.467939 24.875281 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.005603 7.899749 24.877358 ( 0.0000, 0.0000, 0.0000) 75 H 0.690734 6.204760 26.754406 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:09:23 -3.75 +inf -547.311303 3 1 iter: 2 18:10:25 -4.28 -3.56 -547.405893 3 1 iter: 3 18:11:26 -4.56 -2.66 -547.309209 3 1 iter: 4 18:12:28 -5.26 -3.80 -547.310586 3 1 iter: 5 18:13:25 -5.70 -3.86 -547.310247 3 1 iter: 6 18:14:25 -5.92 -4.11 -547.310417 2 1 iter: 7 18:15:25 -6.06 -4.27 -547.310495 2 1 iter: 8 18:16:24 -6.28 -4.37 -547.311140 2 1 iter: 9 18:17:24 -6.64 -4.09 -547.310154 2 1 iter: 10 18:18:24 -6.60 -4.26 -547.310901 2 1 iter: 11 18:19:25 -6.76 -4.34 -547.310626 2 1 iter: 12 18:20:25 -6.95 -4.40 -547.310645 2 1 iter: 13 18:21:25 -7.27 -4.60 -547.310656 2 1 iter: 14 18:22:24 -7.54 -4.60 -547.310514 2 1 Converged after 14 iterations. Dipole moment: (-63.201375, -58.194802, -0.431029) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.522742 Potential: -603.077676 External: +0.000000 XC: -404.405459 Entropy (-ST): -1.726553 Local: +25.513155 -------------------------- Free energy: -548.173791 Extrapolated: -547.310514 Dipole-layer corrected work functions: 5.686447, 6.994151 eV Fermi level: -6.34030 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44276 0.49058 0 338 -6.37326 0.38778 0 339 -6.32279 0.30423 0 340 -6.27638 0.23029 1 337 -6.39465 0.42175 1 338 -6.37682 0.39353 1 339 -6.37571 0.39174 1 340 -6.33772 0.32903 No gap Forces in eV/Ang: 0 O 0.00024 0.04328 -0.37859 1 O 0.00055 -0.01530 0.48866 2 O -0.46563 0.00016 -0.67059 3 O 0.46578 0.00019 -0.66984 4 O -0.00140 0.00611 -0.00133 5 O 0.00236 0.10873 0.26389 6 O -0.00149 0.00733 -0.07037 7 O 0.00044 0.00472 -0.07575 8 O 0.00415 0.00826 -0.00997 9 O 0.00320 -0.00594 -0.01026 10 O 0.00928 -0.00365 0.01908 11 O -0.00231 -0.00138 0.02702 12 O -0.00750 -0.00005 -0.00937 13 O 0.00786 0.00354 -0.01295 14 O 0.00053 -0.03506 -0.38281 15 O 0.00205 0.01523 0.48809 16 O -0.45674 -0.00641 -0.65981 17 O 0.45673 -0.00667 -0.65975 18 O 0.00134 -0.00826 -0.00750 19 O 0.00497 -0.04457 0.25317 20 O -0.03797 -0.01162 -0.03403 21 O 0.03485 -0.01206 -0.04063 22 O 0.00445 -0.02756 -0.01312 23 O 0.00545 -0.00128 -0.01224 24 O 0.00840 -0.00660 0.00237 25 O -0.00172 -0.00382 0.00759 26 O 0.00505 0.01001 0.00916 27 O 0.00017 0.00616 0.02533 28 O 0.00828 -0.00938 0.00459 29 O -0.00085 0.00280 -0.37350 30 O 0.00193 -0.00123 0.53742 31 O -0.45655 0.00647 -0.66034 32 O 0.45652 0.00677 -0.66026 33 O 0.00239 -0.00543 -0.00010 34 O 0.00617 0.01328 0.61436 35 O -0.03266 0.01177 -0.03777 36 O 0.03026 0.01476 -0.04398 37 O 0.00508 -0.02072 -0.00578 38 O 0.00208 -0.00365 0.00249 39 O -0.00247 0.00185 0.00321 40 O 0.00387 0.00398 0.00171 41 O 0.00414 0.00823 0.00100 42 O -0.00119 -0.00186 -0.00028 43 O 0.01258 0.00234 -0.00404 44 O -0.00006 0.01135 1.43400 45 O -0.00005 -0.01159 1.42945 46 O 0.00036 -0.00088 1.40131 47 Ru 0.00011 -0.00120 1.66164 48 Ru -0.00077 0.00180 -2.39984 49 Ru -0.00276 0.07624 0.31104 50 Ru 0.00247 -0.01365 -0.35253 51 Ru 0.00118 0.00508 -0.01008 52 Ru 0.00376 -0.00319 -0.00022 53 Ru 0.00790 -0.00041 -0.02150 54 Ru 0.00634 0.00367 -0.00097 55 Ru 0.00033 0.00048 1.66463 56 Ru -0.00127 0.04657 -2.36952 57 Ru -0.00803 -0.07002 0.35177 58 Ru -0.00140 0.26661 -0.27383 59 Ru 0.00476 -0.00305 -0.00129 60 Ru 0.00641 -0.00369 -0.00508 61 Ru 0.00433 0.00309 0.01420 62 Ru 0.00066 0.00025 1.64709 63 Ru -0.00076 -0.04893 -2.37537 64 Ru -0.00553 0.00912 0.30071 65 Ru -0.00028 -0.27204 -0.28517 66 Ru 0.00366 -0.00369 -0.00069 67 Ru -0.00069 -0.00311 -0.00344 68 O -0.02875 -0.02254 0.04235 69 O -0.00052 0.00530 -0.00108 70 O 0.01933 -0.01024 -0.01119 71 O 0.00361 0.00021 -0.00329 72 Ti -0.00396 0.00542 0.00289 73 Ti -0.00313 0.02220 0.00451 74 Ti 0.00338 -0.01989 -0.00908 75 H 0.01305 -0.00943 0.00316 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ti OTi O O O O Ru Ru 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 3.196586 0.004113 20.163943 ( 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 -0.003263 0.025503 23.361837 ( 0.0000, 0.0000, 0.0000) 9 O 3.203988 0.001484 22.760823 ( 0.0000, 0.0000, 0.0000) 10 O 1.245667 1.561238 21.415351 ( 0.0000, 0.0000, 0.0000) 11 O 5.149664 1.561229 21.410260 ( 0.0000, 0.0000, 0.0000) 12 O 0.016286 0.025460 25.921485 ( 0.0000, 0.0000, 0.0000) 13 O 4.451228 1.551908 24.668836 ( 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 3.193923 3.111315 20.169154 ( 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 -0.005086 3.081740 23.369150 ( 0.0000, 0.0000, 0.0000) 23 O 3.203445 3.110585 22.756933 ( 0.0000, 0.0000, 0.0000) 24 O 1.229404 4.667224 21.426121 ( 0.0000, 0.0000, 0.0000) 25 O 5.161742 4.665765 21.413918 ( 0.0000, 0.0000, 0.0000) 26 O 0.013687 3.051367 25.944130 ( 0.0000, 0.0000, 0.0000) 27 O 4.453992 4.669994 24.748078 ( 0.0000, 0.0000, 0.0000) 28 O 1.951130 4.638785 24.688977 ( 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 3.192309 6.220459 20.175957 ( 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 -0.012293 6.249158 23.359423 ( 0.0000, 0.0000, 0.0000) 38 O 3.197515 6.224200 22.539438 ( 0.0000, 0.0000, 0.0000) 39 O 1.234434 7.782909 21.412686 ( 0.0000, 0.0000, 0.0000) 40 O 5.158714 7.783422 21.409413 ( 0.0000, 0.0000, 0.0000) 41 O 0.061642 6.201516 26.002278 ( 0.0000, 0.0000, 0.0000) 42 O 4.446035 7.770296 24.762869 ( 0.0000, 0.0000, 0.0000) 43 O 1.954127 7.794325 24.707195 ( 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 -0.000575 0.009517 21.407383 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199349 1.554215 21.478781 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197288 -0.025590 24.906343 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004400 1.538715 24.629796 ( 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 -0.001167 3.109522 21.404451 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195278 4.655111 21.454717 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199742 3.129836 24.887026 ( 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 -0.002302 6.226394 21.506980 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196646 7.791908 21.454849 ( 0.0000, 0.0000, 0.0000) 68 O 3.002209 6.198917 26.800222 ( 0.0000, 0.0000, 0.0000) 69 O 3.189217 3.009683 26.567930 ( 0.0000, 0.0000, 0.0000) 70 O 3.184760 0.114824 26.583876 ( 0.0000, 0.0000, 0.0000) 71 O 1.951463 1.553049 24.660291 ( 0.0000, 0.0000, 0.0000) 72 Ti 3.173733 6.209230 25.154127 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003399 4.469653 24.876143 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.005222 7.899471 24.876009 ( 0.0000, 0.0000, 0.0000) 75 H 0.691750 6.203504 26.755116 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:24:37 -3.73 +inf -547.315107 2 1 iter: 2 18:25:36 -3.39 -3.06 -548.548824 3 1 iter: 3 18:26:36 -3.56 -2.09 -547.311453 2 1 iter: 4 18:27:36 -4.44 -3.64 -547.311680 3 1 iter: 5 18:28:36 -5.01 -3.93 -547.311431 3 1 iter: 6 18:29:36 -5.39 -4.05 -547.310881 2 1 iter: 7 18:30:36 -5.79 -4.23 -547.311350 2 1 iter: 8 18:31:35 -5.95 -4.22 -547.310848 2 1 iter: 9 18:32:35 -6.29 -4.43 -547.310922 2 1 iter: 10 18:33:35 -6.54 -4.59 -547.311413 2 1 iter: 11 18:34:34 -6.76 -4.26 -547.311026 2 1 iter: 12 18:35:33 -7.02 -4.71 -547.310820 2 1 iter: 13 18:36:26 -7.39 -4.61 -547.310983 2 1 iter: 14 18:37:17 -7.76 -4.84 -547.311012 2 1 Converged after 14 iterations. Dipole moment: (-63.403311, -58.115128, -0.431720) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +435.422423 Potential: -602.995483 External: +0.000000 XC: -404.388613 Entropy (-ST): -1.726490 Local: +25.513907 -------------------------- Free energy: -548.174257 Extrapolated: -547.311012 Dipole-layer corrected work functions: 5.686354, 6.996154 eV Fermi level: -6.34125 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44369 0.49055 0 338 -6.37420 0.38776 0 339 -6.32384 0.30438 0 340 -6.27727 0.23019 1 337 -6.39558 0.42171 1 338 -6.37773 0.39346 1 339 -6.37670 0.39181 1 340 -6.33873 0.32913 No gap Forces in eV/Ang: 0 O 0.00030 0.04297 -0.37878 1 O 0.00057 -0.01518 0.48804 2 O -0.46546 0.00010 -0.67048 3 O 0.46559 0.00011 -0.66973 4 O -0.00098 0.00168 -0.00116 5 O 0.00238 0.10856 0.26496 6 O -0.00102 0.00691 -0.07055 7 O -0.00002 0.00452 -0.07581 8 O 0.00495 0.00783 -0.00667 9 O 0.00180 -0.00814 -0.01178 10 O 0.01728 -0.00103 0.00399 11 O -0.01069 -0.00091 0.01541 12 O -0.00563 0.00835 -0.01232 13 O 0.00492 0.00603 -0.01412 14 O 0.00054 -0.03491 -0.38284 15 O 0.00201 0.01524 0.48758 16 O -0.45664 -0.00644 -0.65971 17 O 0.45662 -0.00669 -0.65965 18 O 0.00197 -0.00683 -0.00810 19 O 0.00551 -0.04729 0.25732 20 O -0.03811 -0.01170 -0.03374 21 O 0.03492 -0.01235 -0.04041 22 O 0.00164 -0.02167 -0.01341 23 O 0.00383 0.00340 -0.00729 24 O 0.00499 -0.00621 0.00031 25 O -0.00476 -0.00433 0.00455 26 O 0.00119 0.00035 0.01975 27 O 0.00845 -0.00094 0.02171 28 O -0.00196 -0.01257 -0.00541 29 O -0.00089 0.00252 -0.37348 30 O 0.00203 -0.00120 0.53699 31 O -0.45644 0.00655 -0.66022 32 O 0.45640 0.00685 -0.66014 33 O 0.00469 -0.00552 -0.00214 34 O 0.00706 0.01300 0.61593 35 O -0.03293 0.01206 -0.03713 36 O 0.03045 0.01514 -0.04341 37 O 0.00563 -0.01500 -0.00565 38 O 0.00348 -0.00010 0.00044 39 O -0.00070 0.00378 -0.00321 40 O 0.00406 0.00219 -0.00298 41 O 0.00752 0.00354 0.00897 42 O 0.00847 -0.00822 -0.00042 43 O 0.00474 0.00786 -0.00747 44 O -0.00005 0.01124 1.43357 45 O -0.00003 -0.01155 1.42922 46 O 0.00031 -0.00079 1.40101 47 Ru 0.00012 -0.00117 1.66139 48 Ru -0.00078 0.00176 -2.39998 49 Ru -0.00282 0.07626 0.31133 50 Ru 0.00243 -0.01273 -0.35271 51 Ru 0.00426 -0.00083 0.00003 52 Ru 0.00349 -0.00321 0.00178 53 Ru 0.00715 -0.00575 -0.01524 54 Ru 0.00528 -0.00076 -0.00824 55 Ru 0.00034 0.00043 1.66432 56 Ru -0.00123 0.04662 -2.36995 57 Ru -0.00795 -0.07093 0.34854 58 Ru -0.00155 0.26662 -0.27399 59 Ru 0.00623 -0.00028 0.00640 60 Ru 0.00623 -0.00716 0.00262 61 Ru 0.00459 0.01314 0.01749 62 Ru 0.00067 0.00031 1.64688 63 Ru -0.00073 -0.04896 -2.37567 64 Ru -0.00595 0.00923 0.29897 65 Ru -0.00027 -0.27195 -0.28530 66 Ru 0.00199 -0.00437 0.00085 67 Ru -0.00128 -0.00130 0.00034 68 O -0.01827 -0.01563 0.02322 69 O -0.00361 0.02216 -0.00648 70 O 0.01865 -0.01680 -0.01186 71 O 0.00355 -0.00175 -0.00434 72 Ti -0.00828 -0.00143 0.00771 73 Ti -0.00069 0.00938 -0.01455 74 Ti 0.00213 -0.01708 -0.00212 75 H 0.00624 -0.00434 -0.00798 Writing to Ti-ABC-OH1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 2.946 2.945 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 337.075 337.075 0.9% | Hamiltonian: 14.600 0.005 0.0% | Atomic: 1.913 0.024 0.0% | XC Correction: 1.889 1.889 0.0% | Calculate atomic Hamiltonians: 0.248 0.248 0.0% | Communicate: 6.233 6.233 0.0% | Hartree integrate/restrict: 0.116 0.116 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 3.660 1.448 0.0% | Communicate bwd 0: 0.396 0.396 0.0% | Communicate bwd 1: 0.425 0.425 0.0% | Communicate fwd 0: 0.376 0.376 0.0% | Communicate fwd 1: 0.462 0.462 0.0% | fft: 0.252 0.252 0.0% | fft2: 0.299 0.299 0.0% | XC 3D grid: 2.405 2.405 0.0% | vbar: 0.020 0.020 0.0% | LCAO initialization: 41.790 4.790 0.0% | LCAO eigensolver: 20.784 0.022 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.215 6.215 0.0% | Orbital Layouts: 14.499 14.499 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.048 0.048 0.0% | LCAO to grid: 13.443 13.443 0.0% | Set positions (LCAO WFS): 2.773 2.157 0.0% | Basic WFS set positions: 0.003 0.003 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.341 0.341 0.0% | mktci: 0.271 0.271 0.0% | Redistribute: 0.034 0.034 0.0% | SCF-cycle: 35248.955 1.310 0.0% | Davidson: 34673.833 5627.590 15.2% |-----| Apply hamiltonian: 740.146 740.146 2.0% || Subspace diag: 5391.704 0.384 0.0% | calc_h_matrix: 1925.895 1318.202 3.6% || Apply hamiltonian: 607.693 607.693 1.6% || diagonalize: 277.275 277.275 0.7% | rotate_psi: 3188.150 3188.150 8.6% |--| calc. matrices: 13655.535 9640.508 26.0% |---------| Apply hamiltonian: 4015.027 4015.027 10.8% |---| diagonalize: 2864.388 2864.388 7.7% |--| rotate_psi: 6394.470 6394.470 17.3% |------| Density: 72.306 0.022 0.0% | Atomic density matrices: 9.075 9.075 0.0% | Mix: 3.060 3.060 0.0% | Multipole moments: 1.089 1.089 0.0% | Pseudo density: 59.059 59.040 0.2% | Symmetrize density: 0.019 0.019 0.0% | Hamiltonian: 340.723 0.110 0.0% | Atomic: 43.945 0.569 0.0% | XC Correction: 43.375 43.375 0.1% | Calculate atomic Hamiltonians: 5.859 5.859 0.0% | Communicate: 144.348 144.348 0.4% | Hartree integrate/restrict: 2.831 2.831 0.0% | Poisson: 86.457 34.434 0.1% | Communicate bwd 0: 9.348 9.348 0.0% | Communicate bwd 1: 10.095 10.095 0.0% | Communicate fwd 0: 8.730 8.730 0.0% | Communicate fwd 1: 10.901 10.901 0.0% | fft: 5.906 5.906 0.0% | fft2: 7.043 7.043 0.0% | XC 3D grid: 56.702 56.702 0.2% | vbar: 0.471 0.471 0.0% | Orthonormalize: 160.784 0.025 0.0% | calc_s_matrix: 26.519 26.519 0.1% | inverse-cholesky: 67.761 67.761 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 66.475 66.475 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1419.335 1419.335 3.8% |-| ------------------------------------------------------------------- Total: 37064.736 100.0% Memory usage: 513.05 MiB Date: Tue Aug 22 18:37:30 2023