___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node487.cluster Date: Thu Sep 7 06:03:25 2023 Arch: x86_64 Pid: 19764 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: -2864272.540874 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: 81.85 MiB Calculator: 231.76 MiB Density: 6.18 MiB Arrays: 1.56 MiB Localized functions: 4.04 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: 224.29 MiB Arrays psit_nG: 146.95 MiB Eigensolver: 76.24 MiB Projections: 0.53 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 77 Number of atomic orbitals: 1377 Number of bands in calculation: 418 Bands to converge: occupied states only Number of valence electrons: 689 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 418 bands from LCAO basis set O H OTi O O Ru O OTi O O Ru O ORu O O O Ru Ru Ru O O ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O 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 3.197615 -0.008556 20.171923 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.007123 0.077586 23.309234 ( 0.0000, 0.0000, 0.0000) 9 O 3.200453 0.008956 22.713861 ( 0.0000, 0.0000, 0.0000) 10 O 1.252834 1.553230 21.375845 ( 0.0000, 0.0000, 0.0000) 11 O 5.142778 1.553090 21.372739 ( 0.0000, 0.0000, 0.0000) 12 O -0.001064 0.019067 25.794257 ( 0.0000, 0.0000, 0.0000) 13 O 4.417305 1.551444 24.663380 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198867 3.113625 20.172343 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007830 3.026340 23.309310 ( 0.0000, 0.0000, 0.0000) 23 O 3.200870 3.093301 22.710369 ( 0.0000, 0.0000, 0.0000) 24 O 1.240911 4.671861 21.426203 ( 0.0000, 0.0000, 0.0000) 25 O 5.155048 4.672993 21.424672 ( 0.0000, 0.0000, 0.0000) 26 O 0.000161 3.082310 25.795151 ( 0.0000, 0.0000, 0.0000) 27 O 4.419931 4.647379 24.603701 ( 0.0000, 0.0000, 0.0000) 28 O 1.967500 4.647641 24.597955 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197363 6.216258 20.183235 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002929 6.216101 23.418527 ( 0.0000, 0.0000, 0.0000) 38 O 3.198091 6.215468 22.723404 ( 0.0000, 0.0000, 0.0000) 39 O 1.241551 7.760352 21.426522 ( 0.0000, 0.0000, 0.0000) 40 O 5.154773 7.759607 21.425025 ( 0.0000, 0.0000, 0.0000) 41 O -0.002243 6.214141 25.957961 ( 0.0000, 0.0000, 0.0000) 42 O 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 43 O 1.969562 7.780127 24.604935 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 69 O 3.184543 6.194846 26.502006 ( 0.0000, 0.0000, 0.0000) 70 O 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 71 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 72 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002060 4.718394 24.866552 ( 0.0000, 0.0000, 0.0000) 75 O 0.700161 3.082310 26.495151 ( 0.0000, 0.0000, 0.0000) 76 H 0.000161 3.082310 27.195151 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:05:22 +0.47 +inf -730.426456 3 1 iter: 2 06:06:19 +2.16 -1.00 -2419.380395 37 1 iter: 3 06:07:15 +0.63 -0.56 -554.998085 38 1 iter: 4 06:08:12 +1.18 -1.09 -531.250174 36 1 iter: 5 06:09:08 +0.79 -1.16 -566.474464 35 1 iter: 6 06:10:05 +0.76 -1.15 -557.157876 37 1 iter: 7 06:11:02 +0.41 -1.22 -556.685981 36 1 iter: 8 06:11:58 +0.28 -1.27 -542.261326 37 1 iter: 9 06:12:55 +0.49 -1.39 -566.728385 36 1 iter: 10 06:13:51 -0.05 -1.31 -541.356238 33 1 iter: 11 06:14:48 -0.58 -1.46 -581.255724 37 1 iter: 12 06:15:45 -0.24 -1.27 -543.847950 36 1 iter: 13 06:16:42 -0.53 -1.49 -542.639257 36 1 iter: 14 06:17:38 -0.75 -1.52 -542.196505 3 1 iter: 15 06:18:35 -0.99 -1.56 -542.337249 3 1 iter: 16 06:19:31 -1.28 -1.60 -540.299866 4 1 iter: 17 06:20:28 -1.56 -1.64 -574.157212 37 1 iter: 18 06:21:25 -1.50 -1.35 -539.651607 37 1 iter: 19 06:22:21 -1.78 -1.70 -539.279826 3 1 iter: 20 06:23:17 -1.87 -1.82 -542.185806 37 1 iter: 21 06:24:14 -2.11 -1.70 -539.333351 3 1 iter: 22 06:25:10 -1.93 -1.96 -541.898544 4 1 iter: 23 06:26:07 -2.37 -1.86 -539.386038 4 1 iter: 24 06:27:04 -2.37 -2.15 -541.479801 4 1 iter: 25 06:28:00 -2.44 -1.90 -539.273155 3 1 iter: 26 06:28:57 -2.65 -2.28 -539.320274 4 1 iter: 27 06:29:53 -2.93 -2.12 -538.983083 4 1 iter: 28 06:30:50 -3.36 -2.47 -538.826615 3 1 iter: 29 06:31:46 -3.46 -2.59 -538.772560 3 1 iter: 30 06:32:43 -3.61 -2.61 -538.808306 3 1 iter: 31 06:33:39 -3.85 -2.66 -538.772558 3 1 iter: 32 06:34:36 -3.75 -2.68 -538.928882 3 1 iter: 33 06:35:32 -3.83 -2.47 -538.788440 3 1 iter: 34 06:36:29 -3.84 -2.79 -538.757432 3 1 iter: 35 06:37:25 -3.87 -3.02 -538.738279 3 1 iter: 36 06:38:21 -4.63 -3.03 -538.746418 3 1 iter: 37 06:39:18 -4.47 -3.23 -538.762336 3 1 iter: 38 06:40:15 -4.60 -3.08 -538.743733 2 1 iter: 39 06:41:12 -5.07 -3.44 -538.745391 3 1 iter: 40 06:42:08 -5.28 -3.45 -538.743085 3 1 iter: 41 06:43:05 -5.63 -3.50 -538.744639 2 1 iter: 42 06:44:01 -5.48 -3.60 -538.740847 3 1 iter: 43 06:44:58 -5.58 -3.76 -538.744511 2 1 iter: 44 06:45:54 -5.90 -3.73 -538.741370 2 1 iter: 45 06:46:51 -5.88 -3.82 -538.744828 2 1 iter: 46 06:47:47 -5.87 -3.77 -538.740917 2 1 iter: 47 06:48:44 -5.92 -3.83 -538.743044 2 1 iter: 48 06:49:40 -6.39 -4.27 -538.742878 2 1 iter: 49 06:50:37 -6.66 -4.17 -538.742718 2 1 iter: 50 06:51:34 -6.99 -4.38 -538.742717 2 1 iter: 51 06:52:30 -7.30 -4.33 -538.742784 2 1 iter: 52 06:53:27 -7.37 -4.39 -538.741873 2 1 iter: 53 06:54:23 -7.59 -4.37 -538.742657 2 1 Converged after 53 iterations. Dipole moment: (-59.920829, -55.069418, 0.011515) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +510.406919 Potential: -654.631023 External: +0.000000 XC: -418.883936 Entropy (-ST): -1.831525 Local: +25.281145 -------------------------- Free energy: -539.658420 Extrapolated: -538.742657 Dipole-layer corrected work functions: 5.687048, 5.652112 eV Fermi level: -5.66958 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -5.77610 0.49578 0 343 -5.74484 0.45317 0 344 -5.66589 0.32719 0 345 -5.65141 0.30313 1 342 -5.75394 0.46615 1 343 -5.73671 0.44119 1 344 -5.67307 0.33915 1 345 -5.63759 0.28046 No gap Forces in eV/Ang: 0 O -0.00413 0.00315 -0.34571 1 O 0.00020 0.00642 0.48499 2 O -0.45730 -0.00174 -0.66402 3 O 0.46089 -0.00067 -0.66328 4 O 0.00209 0.00090 0.01029 5 O 0.02317 -0.07850 0.29034 6 O -0.01703 0.00167 -0.03778 7 O 0.02121 0.00376 -0.03557 8 O 0.16666 -0.64671 -0.10425 9 O -0.00676 -0.00813 0.03126 10 O -0.01209 0.02189 0.00276 11 O 0.01395 0.00413 -0.02150 12 O -0.03487 -0.43821 0.43614 13 O 0.09762 0.15013 0.15690 14 O 0.00525 0.00261 -0.34427 15 O 0.00026 -0.00566 0.47790 16 O -0.45492 0.00086 -0.66560 17 O 0.46102 0.00000 -0.66694 18 O -0.00171 -0.00343 0.01948 19 O 0.00430 0.01010 0.21118 20 O -0.02438 -0.00054 -0.03869 21 O 0.02880 -0.00300 -0.03981 22 O -0.03953 0.14613 0.65056 23 O 0.00151 0.01555 0.07506 24 O 0.00060 -0.00588 0.02960 25 O -0.00843 -0.00298 0.00984 26 O -36.93544 -0.96641 -42.88622 27 O 0.55182 -0.11338 0.23416 28 O -0.61845 -0.25440 0.22182 29 O 0.00192 -0.02405 -0.39362 30 O 0.00024 0.00238 0.47194 31 O -0.45900 0.00049 -0.66792 32 O 0.45528 0.00159 -0.66705 33 O 0.00003 0.01369 0.00580 34 O 0.00860 -0.00742 0.51199 35 O -0.02630 -0.00631 -0.03882 36 O 0.02501 -0.00562 -0.03967 37 O -0.02671 -0.29401 0.34765 38 O -0.00513 -0.05564 0.11622 39 O -0.01482 0.01870 0.00368 40 O 0.00668 0.00896 0.02159 41 O -0.02683 -0.66260 0.30144 42 O 0.06466 -0.05200 0.05424 43 O -0.06561 -0.03810 0.05702 44 O 0.00093 -0.00355 1.40919 45 O -0.00022 0.00361 1.40592 46 O 0.00034 -0.00021 1.40106 47 Ru 0.00064 -0.00349 1.63843 48 Ru -0.00387 0.00195 -2.37427 49 Ru -0.00313 -0.02157 0.37535 50 Ru -0.00028 0.00995 -0.41130 51 Ru -0.07502 0.07470 0.16869 52 Ru 0.00524 -0.00163 0.01738 53 Ru 0.02365 -0.09412 -0.44640 54 Ru -0.83050 -2.34083 -3.59425 55 Ru -0.00117 0.00346 1.64764 56 Ru -0.00437 0.00798 -2.36347 57 Ru 0.00077 0.00092 0.37742 58 Ru -0.00834 0.12133 -0.30053 59 Ru -0.01237 0.08400 -0.12150 60 Ru 0.00705 -0.02240 -0.03508 61 Ru 0.31515 -0.46222 -1.31209 62 Ru 0.00058 -0.00021 1.67067 63 Ru 0.00104 -0.01024 -2.36308 64 Ru -0.00133 0.01114 0.42893 65 Ru -0.00169 -0.09661 -0.31008 66 Ru -0.02384 -0.00963 -0.22574 67 Ru 0.00237 0.02083 -0.04412 68 Ru 0.04422 0.51397 -0.57854 69 O -0.01156 -0.06361 0.37643 70 O 0.53103 0.08994 0.87078 71 O -0.00322 0.00350 0.35204 72 O -0.14005 0.23169 0.20463 73 Ti -0.01740 0.53592 -0.31901 74 Ti -0.12830 4.15283 -2.94445 75 O 34.36372 0.75031 42.40218 76 H 2.72640 -0.22389 5.47949 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi O O Ru O OTi O O Ru O ORu O O O Ru Ru Ru O O ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O 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 3.197617 -0.008555 20.171931 ( 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 -0.007005 0.077129 23.309160 ( 0.0000, 0.0000, 0.0000) 9 O 3.200449 0.008950 22.713883 ( 0.0000, 0.0000, 0.0000) 10 O 1.252825 1.553245 21.375847 ( 0.0000, 0.0000, 0.0000) 11 O 5.142787 1.553093 21.372724 ( 0.0000, 0.0000, 0.0000) 12 O -0.001089 0.018757 25.794565 ( 0.0000, 0.0000, 0.0000) 13 O 4.417374 1.551551 24.663491 ( 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 3.198865 3.113623 20.172357 ( 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 -0.007858 3.026443 23.309770 ( 0.0000, 0.0000, 0.0000) 23 O 3.200872 3.093312 22.710422 ( 0.0000, 0.0000, 0.0000) 24 O 1.240911 4.671857 21.426224 ( 0.0000, 0.0000, 0.0000) 25 O 5.155042 4.672990 21.424679 ( 0.0000, 0.0000, 0.0000) 26 O -0.025938 3.081627 25.764846 ( 0.0000, 0.0000, 0.0000) 27 O 4.420321 4.647299 24.603866 ( 0.0000, 0.0000, 0.0000) 28 O 1.967063 4.647461 24.598111 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197363 6.216267 20.183239 ( 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 -0.002948 6.215894 23.418773 ( 0.0000, 0.0000, 0.0000) 38 O 3.198087 6.215429 22.723486 ( 0.0000, 0.0000, 0.0000) 39 O 1.241540 7.760365 21.426524 ( 0.0000, 0.0000, 0.0000) 40 O 5.154778 7.759614 21.425040 ( 0.0000, 0.0000, 0.0000) 41 O -0.002262 6.213673 25.958174 ( 0.0000, 0.0000, 0.0000) 42 O 4.417300 7.779242 24.610098 ( 0.0000, 0.0000, 0.0000) 43 O 1.969515 7.780100 24.604976 ( 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 -0.000036 0.004625 21.416768 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198373 1.551379 21.445318 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193772 -0.006437 24.859813 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005068 1.548651 24.633488 ( 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 -0.000205 3.101789 21.416507 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198625 4.657890 21.455865 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.194204 3.107932 24.853475 ( 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 0.000535 6.216459 21.450886 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198727 7.774371 21.457562 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193441 6.214163 24.806293 ( 0.0000, 0.0000, 0.0000) 69 O 3.184535 6.194801 26.502272 ( 0.0000, 0.0000, 0.0000) 70 O 3.192866 3.118135 26.547461 ( 0.0000, 0.0000, 0.0000) 71 O 3.194099 -0.007317 26.552713 ( 0.0000, 0.0000, 0.0000) 72 O 1.970648 1.549224 24.644560 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002954 7.706018 24.866712 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002150 4.721328 24.864471 ( 0.0000, 0.0000, 0.0000) 75 O 0.724443 3.082840 26.525113 ( 0.0000, 0.0000, 0.0000) 76 H 0.002088 3.082152 27.199023 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:56:38 -1.41 +inf -549.912529 4 1 iter: 2 06:57:35 +0.51 -1.66 -1079.965817 37 1 iter: 3 06:58:32 -1.00 -0.81 -590.830637 36 1 iter: 4 06:59:28 -1.18 -1.34 -544.157174 31 1 iter: 5 07:00:25 -1.53 -2.02 -544.037495 3 1 iter: 6 07:01:22 -1.73 -2.06 -543.068346 3 1 iter: 7 07:02:19 -1.63 -2.34 -543.642915 4 1 iter: 8 07:03:15 -2.30 -1.97 -542.801924 4 1 iter: 9 07:04:12 -2.27 -2.44 -542.473011 4 1 iter: 10 07:05:09 -2.47 -2.44 -542.349051 4 1 iter: 11 07:06:05 -2.50 -2.72 -542.423609 3 1 iter: 12 07:07:02 -2.72 -2.38 -542.315794 3 1 iter: 13 07:07:58 -3.15 -2.71 -542.368933 3 1 iter: 14 07:08:55 -3.29 -2.63 -542.338221 3 1 iter: 15 07:09:52 -3.35 -2.71 -542.260516 3 1 iter: 16 07:10:49 -3.48 -2.98 -542.263372 2 1 iter: 17 07:11:45 -3.90 -2.79 -542.247324 3 1 iter: 18 07:12:42 -4.09 -3.00 -542.269695 3 1 iter: 19 07:13:39 -4.07 -3.08 -542.244917 3 1 iter: 20 07:14:35 -4.42 -3.15 -542.253551 3 1 iter: 21 07:15:32 -4.62 -3.57 -542.252665 3 1 iter: 22 07:16:28 -4.73 -3.42 -542.250659 3 1 iter: 23 07:17:25 -4.84 -3.33 -542.246894 3 1 iter: 24 07:18:22 -5.08 -3.62 -542.248387 2 1 iter: 25 07:19:19 -5.41 -3.93 -542.247699 2 1 iter: 26 07:20:15 -5.61 -3.93 -542.250414 2 1 iter: 27 07:21:12 -5.55 -3.93 -542.252125 3 1 iter: 28 07:22:09 -5.80 -3.66 -542.249794 2 1 iter: 29 07:23:05 -5.99 -4.28 -542.249061 2 1 iter: 30 07:24:02 -6.19 -4.33 -542.251024 2 1 iter: 31 07:24:58 -6.25 -4.02 -542.249949 2 1 iter: 32 07:25:55 -6.39 -4.19 -542.250206 2 1 iter: 33 07:26:52 -6.64 -4.33 -542.250307 2 1 iter: 34 07:27:49 -6.76 -4.16 -542.249718 2 1 iter: 35 07:28:45 -6.86 -4.60 -542.249001 2 1 iter: 36 07:29:42 -7.11 -4.59 -542.249789 2 1 iter: 37 07:30:38 -7.18 -4.62 -542.249454 2 1 iter: 38 07:31:35 -7.34 -4.75 -542.249370 2 1 iter: 39 07:32:32 -7.50 -5.08 -542.249362 2 1 Converged after 39 iterations. Dipole moment: (-58.284327, -55.010090, -0.006393) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +492.478465 Potential: -642.835179 External: +0.000000 XC: -416.409958 Entropy (-ST): -1.826471 Local: +25.430544 -------------------------- Free energy: -543.162597 Extrapolated: -542.249362 Dipole-layer corrected work functions: 5.687348, 5.706745 eV Fermi level: -5.69705 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -5.80127 0.49285 0 343 -5.77274 0.45380 0 344 -5.69439 0.32890 0 345 -5.67807 0.30180 1 342 -5.78163 0.46647 1 343 -5.76395 0.44086 1 344 -5.70045 0.33901 1 345 -5.66610 0.28217 No gap Forces in eV/Ang: 0 O -0.00388 0.00372 -0.35333 1 O 0.00035 0.00651 0.48823 2 O -0.45689 -0.00167 -0.66084 3 O 0.46045 -0.00072 -0.66024 4 O 0.00230 0.00161 0.00817 5 O 0.02049 -0.07058 0.29987 6 O -0.01628 0.00168 -0.03850 7 O 0.02019 0.00339 -0.03606 8 O 0.16416 -0.57971 -0.04274 9 O -0.00636 -0.00797 0.02951 10 O -0.01661 0.02238 0.00540 11 O 0.01727 0.00628 -0.01871 12 O -0.03740 -0.43113 0.41445 13 O 0.09464 0.11575 0.12738 14 O 0.00396 0.00295 -0.34891 15 O 0.00018 -0.00585 0.48096 16 O -0.45482 0.00059 -0.66265 17 O 0.46030 -0.00008 -0.66399 18 O -0.00162 -0.00357 0.01820 19 O 0.00322 0.01427 0.20506 20 O -0.02376 -0.00069 -0.03919 21 O 0.02805 -0.00295 -0.04009 22 O -0.04554 0.13453 0.57547 23 O 0.00325 0.01522 0.07443 24 O -0.00158 -0.00612 0.03034 25 O -0.00659 -0.00469 0.01200 26 O -22.07942 -0.85595 -26.22293 27 O 0.51607 -0.08768 0.20211 28 O -0.56443 -0.22584 0.18588 29 O 0.00189 -0.02308 -0.40198 30 O 0.00029 0.00249 0.47475 31 O -0.45785 0.00060 -0.66490 32 O 0.45438 0.00164 -0.66420 33 O 0.00032 0.01317 0.00460 34 O 0.00832 -0.00972 0.51389 35 O -0.02571 -0.00619 -0.03938 36 O 0.02407 -0.00532 -0.04021 37 O -0.02125 -0.30351 0.36062 38 O -0.00438 -0.05304 0.11237 39 O -0.01297 0.01672 0.00597 40 O 0.00263 0.00510 0.02392 41 O -0.02558 -0.62735 0.26900 42 O 0.06358 -0.04854 0.04630 43 O -0.06403 -0.03509 0.05033 44 O 0.00101 -0.00322 1.40956 45 O -0.00006 0.00356 1.40637 46 O 0.00049 -0.00027 1.40138 47 Ru 0.00037 -0.00369 1.63611 48 Ru -0.00380 0.00176 -2.36989 49 Ru -0.00334 -0.02099 0.37469 50 Ru 0.00158 0.00738 -0.41246 51 Ru -0.06401 0.06542 0.13122 52 Ru 0.00445 -0.00484 0.01410 53 Ru 0.01383 -0.07529 -0.39926 54 Ru -0.73062 -2.56045 -3.69960 55 Ru -0.00109 0.00329 1.64428 56 Ru -0.00377 0.00813 -2.35878 57 Ru 0.00106 0.00084 0.37620 58 Ru -0.00738 0.12150 -0.30141 59 Ru -0.00905 0.07232 -0.11586 60 Ru 0.00596 -0.01799 -0.03571 61 Ru 0.27148 -0.42589 -1.13239 62 Ru 0.00036 -0.00013 1.66863 63 Ru 0.00110 -0.01039 -2.35846 64 Ru -0.00132 0.01052 0.42809 65 Ru -0.00171 -0.09873 -0.31166 66 Ru -0.02207 -0.00914 -0.24363 67 Ru 0.00295 0.02056 -0.04545 68 Ru 0.03537 0.46892 -0.53011 69 O -0.01064 -0.05915 0.32580 70 O 0.58492 0.08455 0.70341 71 O -0.00313 0.00027 0.30933 72 O -0.15329 0.21359 0.18607 73 Ti -0.01482 0.53711 -0.28167 74 Ti -0.05839 4.15942 -2.77838 75 O 19.50697 0.72155 26.93594 76 H 2.56510 -0.18144 4.39696 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi O O Ru O OTi O O Ru O ORu O O O Ru Ru Ru O O ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O 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 3.197634 -0.008538 20.171966 ( 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 -0.005936 0.073877 23.309432 ( 0.0000, 0.0000, 0.0000) 9 O 3.200410 0.008899 22.714064 ( 0.0000, 0.0000, 0.0000) 10 O 1.252674 1.553399 21.375907 ( 0.0000, 0.0000, 0.0000) 11 O 5.142932 1.553154 21.372624 ( 0.0000, 0.0000, 0.0000) 12 O -0.001360 0.015953 25.797127 ( 0.0000, 0.0000, 0.0000) 13 O 4.417977 1.552010 24.664072 ( 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 3.198855 3.113598 20.172466 ( 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 -0.008215 3.027233 23.312920 ( 0.0000, 0.0000, 0.0000) 23 O 3.200909 3.093411 22.710912 ( 0.0000, 0.0000, 0.0000) 24 O 1.240881 4.671814 21.426433 ( 0.0000, 0.0000, 0.0000) 25 O 5.155015 4.672944 21.424779 ( 0.0000, 0.0000, 0.0000) 26 O -0.038635 3.076930 25.740908 ( 0.0000, 0.0000, 0.0000) 27 O 4.423432 4.646948 24.604921 ( 0.0000, 0.0000, 0.0000) 28 O 1.963796 4.646217 24.599023 ( 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 3.197368 6.216350 20.183259 ( 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 -0.003040 6.213789 23.421289 ( 0.0000, 0.0000, 0.0000) 38 O 3.198065 6.215100 22.724199 ( 0.0000, 0.0000, 0.0000) 39 O 1.241471 7.760459 21.426585 ( 0.0000, 0.0000, 0.0000) 40 O 5.154759 7.759613 21.425220 ( 0.0000, 0.0000, 0.0000) 41 O -0.002421 6.209817 25.959670 ( 0.0000, 0.0000, 0.0000) 42 O 4.417713 7.778950 24.610334 ( 0.0000, 0.0000, 0.0000) 43 O 1.969104 7.779894 24.605250 ( 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 -0.000363 0.004977 21.417303 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198396 1.551317 21.445382 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193775 -0.006768 24.857582 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.009027 1.529633 24.607924 ( 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 -0.000236 3.102165 21.415788 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198655 4.657810 21.455621 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.195616 3.105427 24.847565 ( 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 0.000405 6.216403 21.449104 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198752 7.774505 21.457248 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193597 6.216876 24.803204 ( 0.0000, 0.0000, 0.0000) 69 O 3.184472 6.194447 26.503982 ( 0.0000, 0.0000, 0.0000) 70 O 3.197244 3.118649 26.550629 ( 0.0000, 0.0000, 0.0000) 71 O 3.194078 -0.007345 26.554385 ( 0.0000, 0.0000, 0.0000) 72 O 1.969509 1.550481 24.645630 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003030 7.709602 24.865176 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001907 4.749060 24.847487 ( 0.0000, 0.0000, 0.0000) 75 O 0.720020 3.087381 26.564608 ( 0.0000, 0.0000, 0.0000) 76 H 0.017696 3.081328 27.218497 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:34:46 -1.53 +inf -544.402358 3 1 iter: 2 07:35:42 -2.27 -2.69 -545.904477 3 1 iter: 3 07:36:39 -2.68 -2.01 -544.383882 3 1 iter: 4 07:37:36 -3.12 -2.64 -544.386252 3 1 iter: 5 07:38:32 -3.47 -2.89 -544.337491 3 1 iter: 6 07:39:29 -2.91 -3.02 -544.320909 3 1 iter: 7 07:40:25 -3.41 -2.60 -544.312427 3 1 iter: 8 07:41:22 -3.71 -3.04 -544.284533 3 1 iter: 9 07:42:18 -3.83 -3.09 -544.273924 3 1 iter: 10 07:43:15 -3.94 -3.01 -544.342200 3 1 iter: 11 07:44:12 -3.89 -2.56 -544.281175 3 1 iter: 12 07:45:08 -4.33 -3.44 -544.286382 2 1 iter: 13 07:46:05 -4.52 -3.45 -544.291381 2 1 iter: 14 07:47:02 -4.98 -3.25 -544.283336 2 1 iter: 15 07:47:58 -5.31 -3.61 -544.283255 3 1 iter: 16 07:48:55 -5.70 -3.79 -544.278624 2 1 iter: 17 07:49:52 -6.04 -3.79 -544.280831 2 1 iter: 18 07:50:48 -5.52 -3.92 -544.284400 2 1 iter: 19 07:51:45 -5.54 -3.53 -544.280004 2 1 iter: 20 07:52:42 -6.17 -4.30 -544.281173 2 1 iter: 21 07:53:38 -6.46 -4.12 -544.279955 2 1 iter: 22 07:54:35 -6.61 -4.42 -544.279805 2 1 iter: 23 07:55:32 -6.77 -4.23 -544.279707 2 1 iter: 24 07:56:28 -7.15 -4.32 -544.280569 2 1 iter: 25 07:57:25 -7.02 -4.71 -544.280049 2 1 iter: 26 07:58:21 -7.33 -4.62 -544.280105 2 1 iter: 27 07:59:18 -7.17 -4.59 -544.280777 2 1 iter: 28 08:00:15 -7.75 -4.45 -544.280660 2 1 Converged after 28 iterations. Dipole moment: (-57.574765, -54.650804, -0.037720) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +482.724283 Potential: -636.499786 External: +0.000000 XC: -415.059169 Entropy (-ST): -1.819866 Local: +25.463946 -------------------------- Free energy: -545.190593 Extrapolated: -544.280660 Dipole-layer corrected work functions: 5.687106, 5.801544 eV Fermi level: -5.74432 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -5.84328 0.48600 0 343 -5.82026 0.45415 0 344 -5.74620 0.33647 0 345 -5.72402 0.29960 1 342 -5.82947 0.46725 1 343 -5.81323 0.44384 1 344 -5.74746 0.33856 1 345 -5.71618 0.28674 Gap: 0.017 eV Transition (v -> c): (s=0, k=0, n=344, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00391 0.00285 -0.35270 1 O 0.00032 0.00654 0.48803 2 O -0.45710 -0.00152 -0.66176 3 O 0.46073 -0.00044 -0.66120 4 O 0.00321 0.00429 0.00855 5 O 0.02099 -0.05043 0.28958 6 O -0.01574 0.00136 -0.03779 7 O 0.01948 0.00238 -0.03486 8 O 0.14284 -0.65249 -0.14110 9 O -0.00483 -0.00454 0.04420 10 O -0.02261 0.02295 0.02463 11 O 0.02329 0.00826 0.00636 12 O -0.03472 -0.50598 0.31630 13 O 0.10569 -0.00555 0.01996 14 O 0.00351 0.00265 -0.34552 15 O 0.00020 -0.00580 0.48278 16 O -0.45532 0.00075 -0.66404 17 O 0.46020 0.00023 -0.66519 18 O -0.00140 -0.00148 0.01761 19 O 0.00222 0.01588 0.17277 20 O -0.02379 -0.00060 -0.03856 21 O 0.02801 -0.00281 -0.03952 22 O -0.06285 0.06334 0.33262 23 O 0.00712 0.01601 0.07099 24 O -0.01020 -0.00626 0.03295 25 O 0.00094 -0.00391 0.01618 26 O -14.90374 -0.66826 -18.84515 27 O 0.37195 -0.05292 0.14421 28 O -0.39102 -0.19712 0.15540 29 O 0.00251 -0.01695 -0.40211 30 O 0.00045 0.00226 0.47513 31 O -0.45753 0.00021 -0.66646 32 O 0.45426 0.00119 -0.66566 33 O 0.00037 0.00826 0.00836 34 O 0.00810 -0.01073 0.51003 35 O -0.02530 -0.00601 -0.03931 36 O 0.02418 -0.00468 -0.03995 37 O -0.01943 -0.27032 0.33927 38 O -0.00363 -0.05021 0.10173 39 O -0.00824 0.00771 0.01728 40 O -0.00406 -0.00414 0.02877 41 O -0.02788 -0.36529 0.25114 42 O 0.08093 -0.02212 0.01642 43 O -0.07771 -0.01133 0.02252 44 O 0.00087 -0.00366 1.41018 45 O -0.00011 0.00383 1.40676 46 O 0.00040 0.00018 1.40153 47 Ru 0.00049 -0.00523 1.63653 48 Ru -0.00392 0.00164 -2.37271 49 Ru -0.00320 -0.01982 0.37204 50 Ru 0.00183 0.00360 -0.40478 51 Ru -0.05175 0.00441 -0.00599 52 Ru -0.00032 -0.00686 -0.00291 53 Ru -0.01110 -0.04067 -0.16143 54 Ru -0.46509 -1.84779 -2.97629 55 Ru -0.00099 0.00385 1.64315 56 Ru -0.00322 0.00915 -2.36118 57 Ru 0.00126 0.00121 0.37514 58 Ru -0.00783 0.11825 -0.29648 59 Ru -0.00583 0.06476 -0.04685 60 Ru 0.00475 -0.01233 -0.03523 61 Ru 0.18386 -0.23193 -0.61240 62 Ru 0.00045 0.00057 1.66833 63 Ru 0.00128 -0.01151 -2.36168 64 Ru -0.00210 0.00884 0.42363 65 Ru -0.00492 -0.10093 -0.30926 66 Ru -0.01701 -0.00811 -0.32209 67 Ru -0.00350 0.01928 -0.04758 68 Ru 0.02556 0.28500 -0.27197 69 O -0.01318 -0.05089 0.09058 70 O 0.54151 0.07578 0.24128 71 O -0.00455 -0.00542 0.12152 72 O -0.21399 0.11138 0.10892 73 Ti -0.00762 0.53562 -0.08608 74 Ti 0.00477 3.31497 -2.22744 75 O 13.42757 0.72323 19.02014 76 H 1.35059 -0.13894 4.30041 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi O O Ru O OTi O O Ru O O O O Ru Ru Ru Ru O O ORu O O Ru O ORu ORu O O Ru O Ru ORu O O O O Ru ORu O O ORu O O Ru Ru O ORu O 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 3.197677 -0.008467 20.172047 ( 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 -0.004486 0.066645 23.307735 ( 0.0000, 0.0000, 0.0000) 9 O 3.200368 0.008870 22.714637 ( 0.0000, 0.0000, 0.0000) 10 O 1.252346 1.553664 21.376325 ( 0.0000, 0.0000, 0.0000) 11 O 5.143258 1.553277 21.372875 ( 0.0000, 0.0000, 0.0000) 12 O -0.001754 0.009865 25.799888 ( 0.0000, 0.0000, 0.0000) 13 O 4.419208 1.550912 24.663386 ( 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 3.198842 3.113593 20.172650 ( 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 -0.009078 3.027406 23.314529 ( 0.0000, 0.0000, 0.0000) 23 O 3.201027 3.093592 22.711682 ( 0.0000, 0.0000, 0.0000) 24 O 1.240695 4.671740 21.426825 ( 0.0000, 0.0000, 0.0000) 25 O 5.155087 4.672891 21.425004 ( 0.0000, 0.0000, 0.0000) 26 O -0.040404 3.071498 25.710856 ( 0.0000, 0.0000, 0.0000) 27 O 4.426417 4.646780 24.605918 ( 0.0000, 0.0000, 0.0000) 28 O 1.960927 4.644415 24.600285 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197375 6.216408 20.183366 ( 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 -0.003202 6.210884 23.425069 ( 0.0000, 0.0000, 0.0000) 38 O 3.198034 6.214575 22.725243 ( 0.0000, 0.0000, 0.0000) 39 O 1.241423 7.760473 21.426868 ( 0.0000, 0.0000, 0.0000) 40 O 5.154639 7.759477 21.425592 ( 0.0000, 0.0000, 0.0000) 41 O -0.002738 6.207638 25.962114 ( 0.0000, 0.0000, 0.0000) 42 O 4.418721 7.778895 24.610268 ( 0.0000, 0.0000, 0.0000) 43 O 1.968159 7.779940 24.605275 ( 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 -0.000777 0.004570 21.416076 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198356 1.551202 21.445217 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193415 -0.006855 24.857636 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.011779 1.511551 24.578172 ( 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 -0.000254 3.102750 21.415738 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198691 4.657743 21.455224 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196778 3.104328 24.845394 ( 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 0.000260 6.216322 21.444854 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198677 7.774711 21.456689 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193750 6.218562 24.802154 ( 0.0000, 0.0000, 0.0000) 69 O 3.184316 6.193964 26.503121 ( 0.0000, 0.0000, 0.0000) 70 O 3.203490 3.119401 26.549095 ( 0.0000, 0.0000, 0.0000) 71 O 3.194019 -0.007467 26.554231 ( 0.0000, 0.0000, 0.0000) 72 O 1.966621 1.550947 24.646221 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003049 7.715614 24.865732 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000892 4.781055 24.827272 ( 0.0000, 0.0000, 0.0000) 75 O 0.712048 3.095275 26.603002 ( 0.0000, 0.0000, 0.0000) 76 H 0.023972 3.080379 27.257360 ( 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 08:02:30 -1.53 +inf -545.952075 4 1 iter: 2 08:03:27 -2.10 -2.58 -553.186004 4 1 iter: 3 08:04:23 -2.42 -1.65 -546.385793 4 1 iter: 4 08:05:20 -2.97 -2.22 -545.944651 3 1 iter: 5 08:06:17 -3.38 -2.64 -545.984396 3 1 iter: 6 08:07:13 -3.17 -2.52 -545.844105 3 1 iter: 7 08:08:10 -3.50 -2.62 -545.854969 2 1 iter: 8 08:09:07 -4.22 -2.50 -545.801775 3 1 iter: 9 08:10:04 -3.72 -2.69 -545.761424 3 1 iter: 10 08:11:01 -3.90 -2.91 -545.761710 3 1 iter: 11 08:11:57 -4.05 -3.17 -545.767723 3 1 iter: 12 08:12:54 -3.89 -2.80 -545.796928 3 1 iter: 13 08:13:50 -4.30 -2.86 -545.762574 3 1 iter: 14 08:14:47 -4.23 -3.32 -545.747921 3 1 iter: 15 08:15:44 -4.70 -3.25 -545.751851 3 1 iter: 16 08:16:41 -4.79 -3.31 -545.764499 2 1 iter: 17 08:17:37 -5.04 -3.22 -545.757080 2 1 iter: 18 08:18:34 -5.41 -3.66 -545.752497 3 1 iter: 19 08:19:31 -5.57 -3.89 -545.754783 2 1 iter: 20 08:20:27 -5.50 -3.95 -545.757181 2 1 iter: 21 08:21:24 -5.46 -3.53 -545.752143 2 1 iter: 22 08:22:20 -5.39 -3.58 -545.752647 2 1 iter: 23 08:23:17 -5.67 -3.95 -545.753576 2 1 iter: 24 08:24:14 -5.87 -4.32 -545.752753 2 1 iter: 25 08:25:10 -6.50 -4.30 -545.753336 2 1 iter: 26 08:26:07 -6.51 -4.28 -545.753852 2 1 iter: 27 08:27:04 -6.94 -4.13 -545.752683 2 1 iter: 28 08:28:01 -7.15 -4.32 -545.753071 2 1 iter: 29 08:28:57 -7.00 -4.55 -545.753883 2 1 iter: 30 08:29:54 -7.36 -4.29 -545.753156 2 1 iter: 31 08:30:50 -7.35 -4.51 -545.753028 2 1 iter: 32 08:31:47 -7.39 -4.41 -545.753384 2 1 iter: 33 08:32:44 -7.59 -4.74 -545.753357 2 1 Converged after 33 iterations. Dipole moment: (-57.434846, -53.790715, -0.059380) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +476.174358 Potential: -632.495768 External: +0.000000 XC: -414.021902 Entropy (-ST): -1.812948 Local: +25.496429 -------------------------- Free energy: -546.659831 Extrapolated: -545.753357 Dipole-layer corrected work functions: 5.686535, 5.866687 eV Fermi level: -5.77661 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -5.87015 0.47877 0 343 -5.85215 0.45357 0 344 -5.78425 0.34606 0 345 -5.75362 0.29518 1 342 -5.86241 0.46816 1 343 -5.84857 0.44834 1 344 -5.77955 0.33823 1 345 -5.75082 0.29058 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00402 0.00223 -0.35287 1 O 0.00020 0.00740 0.48896 2 O -0.45734 -0.00139 -0.66037 3 O 0.46111 -0.00010 -0.65985 4 O 0.00326 0.00736 0.00680 5 O 0.02126 -0.03011 0.25727 6 O -0.01545 0.00074 -0.03678 7 O 0.01894 0.00110 -0.03321 8 O 0.12136 -0.70809 -0.23950 9 O -0.00537 -0.00325 0.04635 10 O -0.03096 0.01531 0.03612 11 O 0.02925 0.00224 0.02376 12 O -0.03069 -0.53539 0.21159 13 O 0.10122 -0.08608 -0.06127 14 O 0.00333 0.00340 -0.34251 15 O 0.00016 -0.00612 0.48514 16 O -0.45583 0.00068 -0.66341 17 O 0.46009 0.00032 -0.66432 18 O -0.00138 -0.00130 0.01491 19 O 0.00186 0.02054 0.14209 20 O -0.02415 -0.00032 -0.03753 21 O 0.02835 -0.00257 -0.03860 22 O -0.07404 0.01405 0.08628 23 O 0.00908 0.01393 0.05450 24 O -0.01232 -0.00427 0.02774 25 O 0.00313 -0.00108 0.01186 26 O -9.97413 -0.44671 -13.33477 27 O 0.22352 -0.02906 0.10177 28 O -0.21280 -0.16238 0.13076 29 O 0.00328 -0.01048 -0.40368 30 O 0.00061 0.00138 0.47678 31 O -0.45710 -0.00002 -0.66595 32 O 0.45409 0.00089 -0.66509 33 O -0.00013 0.00305 0.00910 34 O 0.00774 -0.01080 0.49868 35 O -0.02506 -0.00569 -0.03852 36 O 0.02457 -0.00385 -0.03890 37 O -0.01746 -0.22206 0.24848 38 O -0.00383 -0.04478 0.08385 39 O -0.00079 -0.00570 0.01305 40 O -0.01459 -0.01714 0.01762 41 O -0.03003 -0.12727 0.25218 42 O 0.06125 -0.00004 -0.00208 43 O -0.05803 0.00524 0.00681 44 O 0.00071 -0.00335 1.41024 45 O -0.00024 0.00365 1.40681 46 O 0.00026 0.00035 1.40139 47 Ru 0.00064 -0.00613 1.63995 48 Ru -0.00403 0.00154 -2.37291 49 Ru -0.00284 -0.01827 0.36734 50 Ru 0.00199 0.00206 -0.39885 51 Ru -0.03650 -0.04822 -0.12184 52 Ru -0.00079 -0.00118 0.00048 53 Ru -0.02799 -0.03296 -0.11245 54 Ru -0.25277 -1.21308 -2.13848 55 Ru -0.00091 0.00419 1.64434 56 Ru -0.00252 0.00981 -2.36019 57 Ru 0.00155 0.00146 0.37352 58 Ru -0.00858 0.10772 -0.29543 59 Ru -0.00730 0.04358 -0.00070 60 Ru 0.00410 -0.01050 -0.01573 61 Ru 0.11543 -0.09729 -0.45986 62 Ru 0.00056 0.00095 1.67130 63 Ru 0.00145 -0.01215 -2.36149 64 Ru -0.00297 0.00710 0.41775 65 Ru -0.00837 -0.10017 -0.31380 66 Ru -0.01137 -0.00624 -0.35239 67 Ru -0.00860 0.01690 -0.02409 68 Ru 0.02050 0.15071 -0.22004 69 O -0.01056 -0.04522 0.04858 70 O 0.47916 0.06840 0.13575 71 O -0.00283 -0.00560 0.10383 72 O -0.20763 0.02317 0.03793 73 Ti -0.00322 0.55042 0.09132 74 Ti 0.02503 2.45418 -1.84285 75 O 9.25792 0.65867 13.55603 76 H 0.50269 -0.11520 3.63991 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru OTi O O O RuO Ru O Ru ORu O O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O RuO Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197727 -0.008346 20.172122 ( 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 -0.003019 0.057149 23.304270 ( 0.0000, 0.0000, 0.0000) 9 O 3.200305 0.008846 22.715318 ( 0.0000, 0.0000, 0.0000) 10 O 1.251858 1.553858 21.376937 ( 0.0000, 0.0000, 0.0000) 11 O 5.143711 1.553317 21.373361 ( 0.0000, 0.0000, 0.0000) 12 O -0.002160 0.002341 25.801916 ( 0.0000, 0.0000, 0.0000) 13 O 4.420585 1.548818 24.661717 ( 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 3.198825 3.113585 20.172833 ( 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 -0.010210 3.027092 23.313581 ( 0.0000, 0.0000, 0.0000) 23 O 3.201181 3.093776 22.712358 ( 0.0000, 0.0000, 0.0000) 24 O 1.240472 4.671685 21.427202 ( 0.0000, 0.0000, 0.0000) 25 O 5.155180 4.672875 21.425187 ( 0.0000, 0.0000, 0.0000) 26 O -0.035490 3.067546 25.684524 ( 0.0000, 0.0000, 0.0000) 27 O 4.428213 4.646764 24.606722 ( 0.0000, 0.0000, 0.0000) 28 O 1.959588 4.642629 24.601614 ( 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 3.197374 6.216412 20.183499 ( 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 -0.003388 6.208103 23.428192 ( 0.0000, 0.0000, 0.0000) 38 O 3.197991 6.214016 22.726255 ( 0.0000, 0.0000, 0.0000) 39 O 1.241461 7.760315 21.427100 ( 0.0000, 0.0000, 0.0000) 40 O 5.154365 7.759154 21.425842 ( 0.0000, 0.0000, 0.0000) 41 O -0.003147 6.207852 25.965202 ( 0.0000, 0.0000, 0.0000) 42 O 4.419572 7.779083 24.610014 ( 0.0000, 0.0000, 0.0000) 43 O 1.967371 7.780172 24.605164 ( 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 -0.001108 0.003477 21.413337 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198318 1.551168 21.445131 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192829 -0.007001 24.857621 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012868 1.498476 24.553915 ( 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 -0.000319 3.103179 21.416176 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198733 4.657660 21.455052 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.197501 3.104425 24.843083 ( 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 0.000154 6.216250 21.439601 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198526 7.774925 21.456398 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193913 6.219171 24.800806 ( 0.0000, 0.0000, 0.0000) 69 O 3.184175 6.193437 26.502285 ( 0.0000, 0.0000, 0.0000) 70 O 3.209922 3.120227 26.547509 ( 0.0000, 0.0000, 0.0000) 71 O 3.193979 -0.007589 26.554453 ( 0.0000, 0.0000, 0.0000) 72 O 1.963493 1.550491 24.646110 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003034 7.723013 24.868456 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000222 4.808303 24.806985 ( 0.0000, 0.0000, 0.0000) 75 O 0.704128 3.103780 26.637626 ( 0.0000, 0.0000, 0.0000) 76 H 0.022358 3.079353 27.297314 ( 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 08:34:55 -1.65 +inf -546.762685 3 1 iter: 2 08:35:52 -2.37 -2.84 -547.437899 3 1 iter: 3 08:36:49 -2.76 -2.09 -547.146803 3 1 iter: 4 08:37:45 -3.19 -2.28 -546.789892 3 1 iter: 5 08:38:42 -3.46 -2.75 -546.751123 2 1 iter: 6 08:39:39 -3.26 -2.86 -546.702784 3 1 iter: 7 08:40:35 -3.63 -2.75 -546.691803 3 1 iter: 8 08:41:32 -4.25 -2.79 -546.685928 3 1 iter: 9 08:42:28 -4.03 -3.12 -546.725680 2 1 iter: 10 08:43:25 -4.01 -2.81 -546.683487 2 1 iter: 11 08:44:22 -4.09 -2.96 -546.700786 2 1 iter: 12 08:45:19 -4.27 -3.10 -546.674846 3 1 iter: 13 08:46:15 -4.62 -3.52 -546.679258 3 1 iter: 14 08:47:12 -5.00 -3.68 -546.675616 3 1 iter: 15 08:48:09 -5.08 -3.63 -546.686784 2 1 iter: 16 08:49:05 -5.20 -3.35 -546.677912 2 1 iter: 17 08:50:02 -5.43 -3.79 -546.678725 2 1 iter: 18 08:50:59 -5.51 -3.96 -546.676995 2 1 iter: 19 08:51:55 -5.81 -3.96 -546.678639 2 1 iter: 20 08:52:52 -5.88 -4.06 -546.677617 2 1 iter: 21 08:53:49 -6.04 -4.33 -546.680766 2 1 iter: 22 08:54:45 -6.17 -3.81 -546.677275 2 1 iter: 23 08:55:42 -6.25 -4.12 -546.678315 2 1 iter: 24 08:56:39 -6.58 -4.26 -546.677295 2 1 iter: 25 08:57:35 -6.83 -4.40 -546.677897 2 1 iter: 26 08:58:32 -7.24 -4.68 -546.677641 2 1 iter: 27 08:59:29 -7.47 -4.69 -546.677908 2 1 Converged after 27 iterations. Dipole moment: (-57.658922, -52.599557, -0.078189) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +471.377284 Potential: -629.490181 External: +0.000000 XC: -413.165670 Entropy (-ST): -1.805079 Local: +25.503197 -------------------------- Free energy: -547.580447 Extrapolated: -546.677908 Dipole-layer corrected work functions: 5.686686, 5.923906 eV Fermi level: -5.80530 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -5.89539 0.47410 0 343 -5.87968 0.45189 0 344 -5.81842 0.35518 0 345 -5.78008 0.29153 1 342 -5.89168 0.46898 1 343 -5.87999 0.45235 1 344 -5.80806 0.33794 1 345 -5.78103 0.29308 Gap: 0.015 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00404 0.00055 -0.35227 1 O 0.00008 0.00709 0.49094 2 O -0.45740 -0.00136 -0.66045 3 O 0.46127 0.00009 -0.65997 4 O 0.00266 0.00996 0.00667 5 O 0.02100 -0.01710 0.21357 6 O -0.01519 0.00017 -0.03599 7 O 0.01841 0.00007 -0.03187 8 O 0.09076 -0.69742 -0.28277 9 O -0.00745 -0.00530 0.03868 10 O -0.03708 0.00341 0.03793 11 O 0.03232 -0.00835 0.02867 12 O -0.02708 -0.50079 0.15813 13 O 0.10483 -0.12155 -0.11342 14 O 0.00317 0.00530 -0.33891 15 O 0.00004 -0.00530 0.48764 16 O -0.45612 0.00136 -0.66403 17 O 0.45984 0.00113 -0.66473 18 O -0.00161 -0.00203 0.01239 19 O 0.00205 0.02561 0.11991 20 O -0.02481 0.00033 -0.03702 21 O 0.02898 -0.00205 -0.03820 22 O -0.07917 -0.01708 -0.06817 23 O 0.00924 0.01205 0.04019 24 O -0.01025 -0.00214 0.01862 25 O 0.00170 0.00201 0.00301 26 O -6.97081 -0.20529 -9.56181 27 O 0.12942 -0.01569 0.06680 28 O -0.09247 -0.12150 0.10115 29 O 0.00391 -0.00550 -0.40613 30 O 0.00075 0.00044 0.47891 31 O -0.45664 -0.00086 -0.66655 32 O 0.45385 -0.00003 -0.66570 33 O -0.00095 -0.00121 0.00873 34 O 0.00729 -0.01076 0.48342 35 O -0.02534 -0.00577 -0.03792 36 O 0.02530 -0.00350 -0.03817 37 O -0.01659 -0.18643 0.12684 38 O -0.00447 -0.03801 0.06500 39 O 0.00928 -0.01779 -0.00482 40 O -0.02642 -0.02816 -0.00515 41 O -0.03456 0.01255 0.21498 42 O 0.02907 0.01209 -0.01598 43 O -0.02893 0.01160 -0.00522 44 O 0.00057 -0.00452 1.40778 45 O -0.00038 0.00494 1.40466 46 O 0.00015 0.00049 1.39827 47 Ru 0.00074 -0.00823 1.64092 48 Ru -0.00402 0.00124 -2.37368 49 Ru -0.00246 -0.01804 0.36318 50 Ru 0.00216 0.00468 -0.39744 51 Ru -0.02316 -0.07541 -0.19176 52 Ru 0.00087 0.00110 0.00312 53 Ru -0.03072 -0.04066 -0.04743 54 Ru -0.12769 -0.79927 -1.49469 55 Ru -0.00085 0.00616 1.64313 56 Ru -0.00186 0.01195 -2.36204 57 Ru 0.00183 0.00266 0.37233 58 Ru -0.00921 0.09465 -0.29870 59 Ru -0.01039 0.02506 0.00358 60 Ru 0.00356 -0.00742 -0.00373 61 Ru 0.08031 -0.03674 -0.32019 62 Ru 0.00067 0.00109 1.67239 63 Ru 0.00156 -0.01399 -2.36413 64 Ru -0.00363 0.00581 0.41256 65 Ru -0.01090 -0.09784 -0.32446 66 Ru -0.00745 -0.00680 -0.34777 67 Ru -0.01093 0.01433 -0.00284 68 Ru 0.01878 0.07692 -0.14013 69 O -0.00752 -0.03801 -0.00032 70 O 0.43470 0.05846 0.04119 71 O -0.00271 -0.00383 0.06866 72 O -0.16713 -0.03699 -0.01596 73 Ti -0.00236 0.54228 0.21616 74 Ti 0.01719 1.87156 -1.60088 75 O 6.63847 0.58026 10.10620 76 H 0.03815 -0.11284 2.91575 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru OTi O O O O RuO Ru O Ru ORu O O Ru O O O Ru O RuO O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197774 -0.008164 20.172217 ( 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 -0.001690 0.045844 23.299476 ( 0.0000, 0.0000, 0.0000) 9 O 3.200190 0.008775 22.715992 ( 0.0000, 0.0000, 0.0000) 10 O 1.251191 1.553901 21.377660 ( 0.0000, 0.0000, 0.0000) 11 O 5.144288 1.553187 21.373968 ( 0.0000, 0.0000, 0.0000) 12 O -0.002596 -0.006066 25.803794 ( 0.0000, 0.0000, 0.0000) 13 O 4.422307 1.546041 24.659145 ( 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 3.198800 3.113559 20.173019 ( 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 -0.011615 3.026384 23.310657 ( 0.0000, 0.0000, 0.0000) 23 O 3.201359 3.093969 22.712961 ( 0.0000, 0.0000, 0.0000) 24 O 1.240258 4.671653 21.427506 ( 0.0000, 0.0000, 0.0000) 25 O 5.155250 4.672907 21.425253 ( 0.0000, 0.0000, 0.0000) 26 O -0.027684 3.066021 25.662573 ( 0.0000, 0.0000, 0.0000) 27 O 4.429282 4.646832 24.607320 ( 0.0000, 0.0000, 0.0000) 28 O 1.959395 4.641002 24.602883 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197359 6.216361 20.183649 ( 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 -0.003616 6.205242 23.430043 ( 0.0000, 0.0000, 0.0000) 38 O 3.197925 6.213436 22.727210 ( 0.0000, 0.0000, 0.0000) 39 O 1.241657 7.759954 21.427063 ( 0.0000, 0.0000, 0.0000) 40 O 5.153866 7.758614 21.425762 ( 0.0000, 0.0000, 0.0000) 41 O -0.003715 6.209700 25.968424 ( 0.0000, 0.0000, 0.0000) 42 O 4.420058 7.779440 24.609559 ( 0.0000, 0.0000, 0.0000) 43 O 1.966903 7.780497 24.604904 ( 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 -0.001344 0.001871 21.409270 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198309 1.551170 21.445105 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192151 -0.007414 24.858136 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012964 1.488174 24.533440 ( 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 -0.000460 3.103449 21.416605 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198778 4.657591 21.455026 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198097 3.105017 24.841199 ( 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 0.000073 6.216149 21.433507 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198318 7.775146 21.456383 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194121 6.219214 24.799912 ( 0.0000, 0.0000, 0.0000) 69 O 3.184054 6.192889 26.501004 ( 0.0000, 0.0000, 0.0000) 70 O 3.217001 3.121095 26.545250 ( 0.0000, 0.0000, 0.0000) 71 O 3.193933 -0.007691 26.554563 ( 0.0000, 0.0000, 0.0000) 72 O 1.960501 1.549229 24.645313 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003023 7.731839 24.873265 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001168 4.833866 24.784762 ( 0.0000, 0.0000, 0.0000) 75 O 0.696495 3.112906 26.673381 ( 0.0000, 0.0000, 0.0000) 76 H 0.015859 3.077963 27.336758 ( 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 09:01:41 -1.71 +inf -547.469091 3 1 iter: 2 09:02:38 -2.21 -2.59 -556.795665 3 1 iter: 3 09:03:35 -2.52 -1.61 -547.505783 4 1 iter: 4 09:04:32 -3.12 -2.56 -547.454667 3 1 iter: 5 09:05:28 -3.47 -2.73 -547.459512 3 1 iter: 6 09:06:25 -3.46 -2.61 -547.374617 3 1 iter: 7 09:07:22 -4.09 -2.66 -547.356519 3 1 iter: 8 09:08:18 -4.26 -2.73 -547.327342 2 1 iter: 9 09:09:15 -4.00 -3.07 -547.363349 3 1 iter: 10 09:10:12 -4.08 -2.85 -547.333683 3 1 iter: 11 09:11:08 -4.05 -3.12 -547.331100 2 1 iter: 12 09:12:05 -4.26 -2.91 -547.331408 3 1 iter: 13 09:13:02 -4.59 -3.21 -547.320278 3 1 iter: 14 09:13:58 -4.65 -3.16 -547.324116 3 1 iter: 15 09:14:55 -4.79 -3.43 -547.329177 3 1 iter: 16 09:15:52 -5.20 -3.50 -547.323470 3 1 iter: 17 09:16:49 -5.63 -3.62 -547.321221 2 1 iter: 18 09:17:45 -6.06 -4.06 -547.322054 2 1 iter: 19 09:18:42 -5.84 -3.94 -547.320800 2 1 iter: 20 09:19:38 -5.96 -4.19 -547.320931 2 1 iter: 21 09:20:35 -5.93 -4.23 -547.321946 2 1 iter: 22 09:21:32 -6.35 -4.18 -547.320851 3 1 iter: 23 09:22:28 -6.30 -4.15 -547.319877 2 1 iter: 24 09:23:25 -6.62 -3.99 -547.320830 2 1 iter: 25 09:24:22 -6.89 -4.51 -547.320840 2 1 iter: 26 09:25:18 -7.04 -4.67 -547.320476 2 1 iter: 27 09:26:15 -7.17 -4.36 -547.321070 2 1 iter: 28 09:27:12 -7.37 -4.75 -547.320922 2 1 iter: 29 09:28:08 -7.54 -4.61 -547.320875 2 1 Converged after 29 iterations. Dipole moment: (-57.989743, -51.104289, -0.094063) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +467.780124 Potential: -627.259041 External: +0.000000 XC: -412.456678 Entropy (-ST): -1.796903 Local: +25.513171 -------------------------- Free energy: -548.219327 Extrapolated: -547.320875 Dipole-layer corrected work functions: 5.686607, 5.971985 eV Fermi level: -5.82930 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -5.91742 0.47139 0 343 -5.90214 0.44964 0 344 -5.84747 0.36354 0 345 -5.80214 0.28835 1 342 -5.91670 0.47039 1 343 -5.90617 0.45550 1 344 -5.83208 0.33797 1 345 -5.80604 0.29475 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=344, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00408 -0.00119 -0.35198 1 O -0.00002 0.00839 0.49201 2 O -0.45693 -0.00145 -0.66049 3 O 0.46083 0.00010 -0.65999 4 O 0.00162 0.01253 0.00764 5 O 0.02038 -0.00949 0.15972 6 O -0.01486 -0.00059 -0.03529 7 O 0.01782 -0.00093 -0.03073 8 O 0.06920 -0.74123 -0.28614 9 O -0.00988 -0.00730 0.02566 10 O -0.03943 -0.01047 0.03501 11 O 0.03183 -0.02086 0.02723 12 O -0.02211 -0.37970 0.12852 13 O 0.10238 -0.14352 -0.15641 14 O 0.00304 0.00682 -0.33657 15 O -0.00010 -0.00621 0.48867 16 O -0.45578 0.00112 -0.66478 17 O 0.45902 0.00095 -0.66528 18 O -0.00164 -0.00375 0.01070 19 O 0.00241 0.02967 0.10389 20 O -0.02525 0.00081 -0.03618 21 O 0.02936 -0.00171 -0.03744 22 O -0.07345 -0.03709 -0.15034 23 O 0.00843 0.00827 0.02561 24 O -0.00385 -0.00075 0.00605 25 O -0.00397 0.00387 -0.00927 26 O -4.86059 0.02972 -6.68111 27 O 0.05975 -0.00182 0.03171 28 O -0.00577 -0.07940 0.07167 29 O 0.00425 -0.00160 -0.40685 30 O 0.00089 -0.00031 0.48040 31 O -0.45577 -0.00062 -0.66718 32 O 0.45323 0.00014 -0.66632 33 O -0.00205 -0.00493 0.00885 34 O 0.00685 -0.01118 0.45783 35 O -0.02550 -0.00555 -0.03671 36 O 0.02590 -0.00294 -0.03684 37 O -0.01192 -0.10890 -0.04526 38 O -0.00492 -0.02986 0.04468 39 O 0.01969 -0.02983 -0.02584 40 O -0.03706 -0.03833 -0.02937 41 O -0.03556 0.08894 0.13977 42 O -0.00509 0.01666 -0.02827 43 O 0.00003 0.01073 -0.01631 44 O 0.00040 -0.00370 1.40793 45 O -0.00054 0.00397 1.40529 46 O 0.00004 0.00081 1.39895 47 Ru 0.00081 -0.00812 1.64050 48 Ru -0.00389 0.00053 -2.37525 49 Ru -0.00208 -0.01682 0.36068 50 Ru 0.00230 0.00965 -0.40028 51 Ru -0.01257 -0.08439 -0.21817 52 Ru 0.00306 0.00034 0.01232 53 Ru -0.02536 -0.04614 -0.02103 54 Ru -0.02954 -0.48006 -0.98268 55 Ru -0.00079 0.00581 1.64054 56 Ru -0.00125 0.01213 -2.36150 57 Ru 0.00210 0.00253 0.37260 58 Ru -0.00965 0.07978 -0.30393 59 Ru -0.01309 0.00566 -0.01226 60 Ru 0.00286 -0.00468 0.00805 61 Ru 0.04825 -0.01845 -0.23902 62 Ru 0.00076 0.00148 1.67185 63 Ru 0.00158 -0.01338 -2.36485 64 Ru -0.00418 0.00489 0.41027 65 Ru -0.01266 -0.09290 -0.33847 66 Ru -0.00460 0.00038 -0.32747 67 Ru -0.01127 0.01154 0.02095 68 Ru 0.01716 0.03051 -0.09670 69 O -0.00328 -0.02845 -0.01472 70 O 0.43095 0.05322 -0.04063 71 O -0.00273 -0.00136 0.05490 72 O -0.10913 -0.07925 -0.05176 73 Ti -0.00268 0.51689 0.28472 74 Ti 0.01624 1.27289 -1.13583 75 O 4.73588 0.46594 7.54531 76 H -0.26367 -0.11795 2.25411 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O Ru OTi O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197813 -0.007908 20.172352 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.000407 0.031512 23.293763 ( 0.0000, 0.0000, 0.0000) 9 O 3.200009 0.008651 22.716564 ( 0.0000, 0.0000, 0.0000) 10 O 1.250372 1.553721 21.378443 ( 0.0000, 0.0000, 0.0000) 11 O 5.144956 1.552816 21.374624 ( 0.0000, 0.0000, 0.0000) 12 O -0.003037 -0.013991 25.805788 ( 0.0000, 0.0000, 0.0000) 13 O 4.424327 1.542597 24.655564 ( 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 3.198769 3.113496 20.173219 ( 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 -0.013166 3.025340 23.306370 ( 0.0000, 0.0000, 0.0000) 23 O 3.201550 3.094136 22.713456 ( 0.0000, 0.0000, 0.0000) 24 O 1.240126 4.671636 21.427657 ( 0.0000, 0.0000, 0.0000) 25 O 5.155222 4.672976 21.425118 ( 0.0000, 0.0000, 0.0000) 26 O -0.018706 3.067597 25.645291 ( 0.0000, 0.0000, 0.0000) 27 O 4.429734 4.647049 24.607597 ( 0.0000, 0.0000, 0.0000) 28 O 1.960192 4.639654 24.604022 ( 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 3.197323 6.216246 20.183829 ( 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 -0.003822 6.203071 23.429408 ( 0.0000, 0.0000, 0.0000) 38 O 3.197836 6.212866 22.728047 ( 0.0000, 0.0000, 0.0000) 39 O 1.242055 7.759339 21.426647 ( 0.0000, 0.0000, 0.0000) 40 O 5.153107 7.757819 21.425254 ( 0.0000, 0.0000, 0.0000) 41 O -0.004411 6.212645 25.971085 ( 0.0000, 0.0000, 0.0000) 42 O 4.420058 7.779891 24.608868 ( 0.0000, 0.0000, 0.0000) 43 O 1.966830 7.780826 24.604461 ( 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 -0.001493 -0.000079 21.404260 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198343 1.551162 21.445255 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191487 -0.008078 24.858782 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.012063 1.480179 24.516124 ( 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 -0.000684 3.103487 21.416719 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198825 4.657538 21.455181 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198497 3.105633 24.839250 ( 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 0.000010 6.216149 21.426676 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198073 7.775369 21.456757 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194374 6.218882 24.799125 ( 0.0000, 0.0000, 0.0000) 69 O 3.183980 6.192371 26.499634 ( 0.0000, 0.0000, 0.0000) 70 O 3.225475 3.122078 26.542064 ( 0.0000, 0.0000, 0.0000) 71 O 3.193878 -0.007759 26.554783 ( 0.0000, 0.0000, 0.0000) 72 O 1.957983 1.547220 24.643930 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003031 7.742003 24.879760 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002090 4.856092 24.764793 ( 0.0000, 0.0000, 0.0000) 75 O 0.689292 3.122018 26.711395 ( 0.0000, 0.0000, 0.0000) 76 H 0.005344 3.076067 27.375305 ( 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 09:30:20 -1.77 +inf -547.869560 3 1 iter: 2 09:31:17 -2.41 -2.76 -550.741706 3 1 iter: 3 09:32:14 -2.71 -1.81 -548.093357 3 1 iter: 4 09:33:10 -3.29 -2.39 -547.917853 3 1 iter: 5 09:34:07 -3.60 -2.67 -547.885365 3 1 iter: 6 09:35:04 -3.58 -2.70 -547.829629 3 1 iter: 7 09:36:01 -3.53 -2.85 -547.814113 3 1 iter: 8 09:36:57 -4.31 -2.67 -547.798710 3 1 iter: 9 09:37:54 -3.98 -2.77 -547.873235 3 1 iter: 10 09:38:50 -4.03 -2.65 -547.774365 3 1 iter: 11 09:39:47 -4.01 -3.37 -547.789615 3 1 iter: 12 09:40:44 -4.29 -3.18 -547.778137 3 1 iter: 13 09:41:40 -4.70 -3.45 -547.772938 3 1 iter: 14 09:42:37 -5.05 -3.26 -547.773696 2 1 iter: 15 09:43:34 -4.94 -3.43 -547.778620 3 1 iter: 16 09:44:31 -4.99 -3.33 -547.773378 2 1 iter: 17 09:45:27 -5.51 -4.05 -547.774387 2 1 iter: 18 09:46:24 -5.81 -4.10 -547.774225 2 1 iter: 19 09:47:21 -5.95 -3.90 -547.774019 2 1 iter: 20 09:48:17 -5.94 -4.14 -547.773020 2 1 iter: 21 09:49:14 -6.11 -4.04 -547.774723 2 1 iter: 22 09:50:10 -6.41 -4.15 -547.773683 2 1 iter: 23 09:51:07 -6.74 -4.45 -547.773509 2 1 iter: 24 09:52:04 -6.80 -4.23 -547.773385 2 1 iter: 25 09:53:01 -6.90 -4.39 -547.773694 2 1 iter: 26 09:53:57 -7.12 -4.62 -547.773327 2 1 iter: 27 09:54:54 -7.04 -4.61 -547.774083 2 1 iter: 28 09:55:51 -7.20 -4.65 -547.773584 2 1 iter: 29 09:56:47 -7.14 -4.75 -547.773128 1 1 iter: 30 09:57:44 -7.07 -4.31 -547.773526 2 1 iter: 31 09:58:41 -7.31 -4.89 -547.773662 2 1 iter: 32 09:59:38 -7.60 -5.10 -547.773502 2 1 Converged after 32 iterations. Dipole moment: (-58.343364, -49.319984, -0.108266) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +464.856432 Potential: -625.423361 External: +0.000000 XC: -411.826286 Entropy (-ST): -1.788468 Local: +25.513948 -------------------------- Free energy: -548.667736 Extrapolated: -547.773502 Dipole-layer corrected work functions: 5.686418, 6.014887 eV Fermi level: -5.85065 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -5.93793 0.47022 0 343 -5.92173 0.44705 0 344 -5.87398 0.37204 0 345 -5.82176 0.28551 1 342 -5.93920 0.47197 1 343 -5.92944 0.45826 1 344 -5.85341 0.33794 1 345 -5.82826 0.29616 Gap: 0.015 eV Transition (v -> c): (s=0, k=2, n=344, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00403 -0.00303 -0.35137 1 O -0.00007 0.00905 0.49354 2 O -0.45706 -0.00138 -0.65979 3 O 0.46088 0.00016 -0.65924 4 O 0.00017 0.01407 0.00852 5 O 0.01924 -0.00678 0.10132 6 O -0.01461 -0.00120 -0.03386 7 O 0.01731 -0.00162 -0.02898 8 O 0.05543 -0.64566 -0.19209 9 O -0.01256 -0.01033 0.00970 10 O -0.03997 -0.02403 0.02855 11 O 0.03083 -0.03276 0.02086 12 O -0.02006 -0.24017 0.12508 13 O 0.10451 -0.15991 -0.19644 14 O 0.00287 0.00815 -0.33497 15 O -0.00029 -0.00635 0.48935 16 O -0.45588 0.00133 -0.66463 17 O 0.45868 0.00121 -0.66497 18 O -0.00161 -0.00590 0.00956 19 O 0.00285 0.03086 0.08969 20 O -0.02574 0.00135 -0.03488 21 O 0.02973 -0.00132 -0.03613 22 O -0.05958 -0.05508 -0.16365 23 O 0.00635 0.00457 0.01436 24 O 0.00231 -0.00110 -0.01069 25 O -0.00943 0.00387 -0.02573 26 O -3.41420 0.12660 -4.38574 27 O 0.02129 0.01274 -0.00151 28 O 0.04679 -0.03751 0.04153 29 O 0.00436 0.00067 -0.40793 30 O 0.00102 -0.00119 0.48195 31 O -0.45550 -0.00087 -0.66690 32 O 0.45324 -0.00017 -0.66605 33 O -0.00325 -0.00762 0.00787 34 O 0.00642 -0.01240 0.42491 35 O -0.02588 -0.00554 -0.03473 36 O 0.02656 -0.00272 -0.03494 37 O -0.00720 -0.01920 -0.20112 38 O -0.00545 -0.02139 0.02604 39 O 0.03127 -0.03872 -0.05392 40 O -0.04659 -0.04393 -0.05840 41 O -0.03226 0.11867 0.05955 42 O -0.03190 0.01558 -0.03374 43 O 0.02132 0.00587 -0.02169 44 O 0.00026 -0.00377 1.40827 45 O -0.00072 0.00418 1.40594 46 O -0.00006 0.00075 1.39910 47 Ru 0.00083 -0.00872 1.64209 48 Ru -0.00362 0.00002 -2.37484 49 Ru -0.00184 -0.01634 0.35965 50 Ru 0.00244 0.01681 -0.40811 51 Ru -0.00486 -0.08245 -0.21395 52 Ru 0.00509 -0.00306 0.01863 53 Ru -0.01118 -0.05267 -0.00100 54 Ru 0.02483 -0.20841 -0.57402 55 Ru -0.00073 0.00673 1.64032 56 Ru -0.00068 0.01320 -2.36105 57 Ru 0.00237 0.00288 0.37329 58 Ru -0.00982 0.06626 -0.31436 59 Ru -0.01498 -0.00475 -0.03884 60 Ru 0.00242 -0.00128 0.01481 61 Ru 0.03191 -0.02233 -0.19925 62 Ru 0.00080 0.00152 1.67346 63 Ru 0.00150 -0.01382 -2.36519 64 Ru -0.00457 0.00419 0.40887 65 Ru -0.01331 -0.08728 -0.35805 66 Ru -0.00272 0.00478 -0.29250 67 Ru -0.01046 0.00680 0.03828 68 Ru 0.01728 0.00330 -0.06005 69 O 0.00089 -0.01932 -0.01851 70 O 0.41583 0.02690 -0.06413 71 O -0.00283 0.00308 0.04342 72 O -0.06044 -0.10547 -0.07606 73 Ti -0.00062 0.43222 0.26653 74 Ti 0.01741 0.91283 -0.71534 75 O 3.40589 0.31949 5.40388 76 H -0.45712 -0.12537 1.70965 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O O Ru OTi O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197830 -0.007585 20.172529 ( 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 0.000891 0.016384 23.288798 ( 0.0000, 0.0000, 0.0000) 9 O 3.199747 0.008447 22.716937 ( 0.0000, 0.0000, 0.0000) 10 O 1.249417 1.553271 21.379218 ( 0.0000, 0.0000, 0.0000) 11 O 5.145708 1.552168 21.375243 ( 0.0000, 0.0000, 0.0000) 12 O -0.003520 -0.020718 25.808245 ( 0.0000, 0.0000, 0.0000) 13 O 4.426730 1.538466 24.650833 ( 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 3.198733 3.113382 20.173438 ( 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 -0.014707 3.023904 23.301567 ( 0.0000, 0.0000, 0.0000) 23 O 3.201730 3.094268 22.713848 ( 0.0000, 0.0000, 0.0000) 24 O 1.240094 4.671609 21.427535 ( 0.0000, 0.0000, 0.0000) 25 O 5.155081 4.673056 21.424662 ( 0.0000, 0.0000, 0.0000) 26 O -0.011373 3.070736 25.634043 ( 0.0000, 0.0000, 0.0000) 27 O 4.429844 4.647483 24.607450 ( 0.0000, 0.0000, 0.0000) 28 O 1.961732 4.638734 24.604911 ( 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 3.197258 6.216073 20.184020 ( 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 -0.003988 6.202084 23.425930 ( 0.0000, 0.0000, 0.0000) 38 O 3.197721 6.212339 22.728721 ( 0.0000, 0.0000, 0.0000) 39 O 1.242716 7.758478 21.425648 ( 0.0000, 0.0000, 0.0000) 40 O 5.152066 7.756808 21.424139 ( 0.0000, 0.0000, 0.0000) 41 O -0.005167 6.216204 25.972834 ( 0.0000, 0.0000, 0.0000) 42 O 4.419576 7.780359 24.608008 ( 0.0000, 0.0000, 0.0000) 43 O 1.967124 7.781088 24.603888 ( 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 -0.001565 -0.002232 21.398702 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198426 1.551095 21.445564 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191007 -0.009036 24.859573 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.010532 1.474901 24.502076 ( 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 -0.000986 3.103379 21.416282 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198875 4.657524 21.455475 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198851 3.105980 24.836848 ( 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 -0.000039 6.216226 21.419397 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197809 7.775548 21.457497 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194696 6.218315 24.798505 ( 0.0000, 0.0000, 0.0000) 69 O 3.183968 6.191911 26.498281 ( 0.0000, 0.0000, 0.0000) 70 O 3.235161 3.122784 26.538626 ( 0.0000, 0.0000, 0.0000) 71 O 3.193811 -0.007750 26.555089 ( 0.0000, 0.0000, 0.0000) 72 O 1.955968 1.544565 24.642013 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003017 7.752417 24.886725 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003033 4.876985 24.747951 ( 0.0000, 0.0000, 0.0000) 75 O 0.684656 3.130170 26.748634 ( 0.0000, 0.0000, 0.0000) 76 H -0.008612 3.073601 27.412710 ( 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 10:01:49 -1.86 +inf -548.142401 3 1 iter: 2 10:02:46 -2.61 -2.90 -548.448831 2 1 iter: 3 10:03:42 -2.98 -2.26 -548.359473 3 1 iter: 4 10:04:39 -3.42 -2.42 -548.148428 3 1 iter: 5 10:05:36 -3.68 -2.86 -548.147025 2 1 iter: 6 10:06:32 -3.47 -2.74 -548.113572 3 1 iter: 7 10:07:29 -3.69 -2.82 -548.080796 3 1 iter: 8 10:08:25 -4.37 -2.92 -548.088245 3 1 iter: 9 10:09:22 -4.30 -3.40 -548.080453 2 1 iter: 10 10:10:19 -4.40 -3.37 -548.080746 3 1 iter: 11 10:11:15 -4.42 -3.02 -548.078918 2 1 iter: 12 10:12:12 -4.32 -3.59 -548.084830 2 1 iter: 13 10:13:09 -4.79 -3.37 -548.083035 3 1 iter: 14 10:14:05 -5.06 -3.48 -548.078983 3 1 iter: 15 10:15:02 -5.34 -3.80 -548.082561 3 1 iter: 16 10:15:59 -5.60 -3.73 -548.080386 2 1 iter: 17 10:16:55 -5.70 -3.92 -548.080564 2 1 iter: 18 10:17:52 -5.68 -4.16 -548.081369 2 1 iter: 19 10:18:49 -5.83 -3.97 -548.080642 2 1 iter: 20 10:19:45 -6.24 -3.99 -548.079620 3 1 iter: 21 10:20:42 -6.37 -4.23 -548.080995 2 1 iter: 22 10:21:38 -6.20 -4.31 -548.080776 2 1 iter: 23 10:22:35 -6.16 -4.16 -548.079952 2 1 iter: 24 10:23:32 -6.38 -4.23 -548.080567 2 1 iter: 25 10:24:28 -6.80 -4.65 -548.080433 2 1 iter: 26 10:25:25 -7.02 -4.63 -548.079920 2 1 iter: 27 10:26:22 -7.09 -4.49 -548.080526 2 1 iter: 28 10:27:18 -6.84 -4.80 -548.080603 2 1 iter: 29 10:28:15 -7.14 -4.48 -548.080209 2 1 iter: 30 10:29:12 -7.43 -5.06 -548.080328 2 1 Converged after 30 iterations. Dipole moment: (-58.539213, -47.441391, -0.120635) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +462.385857 Potential: -623.845506 External: +0.000000 XC: -411.232881 Entropy (-ST): -1.780008 Local: +25.502207 -------------------------- Free energy: -548.970332 Extrapolated: -548.080328 Dipole-layer corrected work functions: 5.686270, 6.052266 eV Fermi level: -5.86927 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -5.95637 0.46997 0 343 -5.93877 0.44472 0 344 -5.89709 0.37940 0 345 -5.83867 0.28272 1 342 -5.95894 0.47352 1 343 -5.94935 0.46009 1 344 -5.87223 0.33827 1 345 -5.84756 0.29730 Gap: 0.016 eV Transition (v -> c): (s=0, k=2, n=344, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00394 -0.00475 -0.34997 1 O -0.00010 0.00968 0.49529 2 O -0.45738 -0.00129 -0.65960 3 O 0.46106 0.00018 -0.65899 4 O -0.00133 0.01417 0.01078 5 O 0.01815 -0.00811 0.04090 6 O -0.01455 -0.00152 -0.03285 7 O 0.01703 -0.00187 -0.02783 8 O 0.03742 -0.55352 -0.12716 9 O -0.01510 -0.01458 -0.00778 10 O -0.03797 -0.03527 0.01941 11 O 0.02871 -0.04201 0.01114 12 O -0.01652 -0.08841 0.14597 13 O 0.09758 -0.15268 -0.22048 14 O 0.00276 0.00874 -0.33315 15 O -0.00050 -0.00654 0.48978 16 O -0.45609 0.00150 -0.66483 17 O 0.45854 0.00144 -0.66505 18 O -0.00146 -0.00813 0.01020 19 O 0.00331 0.02913 0.07541 20 O -0.02627 0.00167 -0.03403 21 O 0.03009 -0.00121 -0.03527 22 O -0.04566 -0.06877 -0.13387 23 O 0.00353 0.00184 0.00468 24 O 0.00568 -0.00279 -0.02681 25 O -0.01211 0.00256 -0.04131 26 O -2.37580 0.24569 -2.72334 27 O 0.00943 0.02735 -0.03547 28 O 0.07145 0.00030 0.00747 29 O 0.00431 0.00177 -0.40801 30 O 0.00113 -0.00191 0.48381 31 O -0.45549 -0.00103 -0.66697 32 O 0.45352 -0.00037 -0.66617 33 O -0.00425 -0.00946 0.00683 34 O 0.00612 -0.01430 0.38287 35 O -0.02654 -0.00559 -0.03293 36 O 0.02742 -0.00268 -0.03348 37 O -0.00365 0.07981 -0.32030 38 O -0.00577 -0.01289 0.00874 39 O 0.04077 -0.04216 -0.08231 40 O -0.05112 -0.04236 -0.08474 41 O -0.02599 0.13380 -0.00036 42 O -0.04423 0.01091 -0.03212 43 O 0.03069 -0.00051 -0.02117 44 O 0.00015 -0.00363 1.40911 45 O -0.00089 0.00423 1.40709 46 O -0.00013 0.00059 1.39992 47 Ru 0.00082 -0.00895 1.64232 48 Ru -0.00326 -0.00050 -2.37455 49 Ru -0.00176 -0.01610 0.36081 50 Ru 0.00257 0.02576 -0.41746 51 Ru -0.00072 -0.07248 -0.16692 52 Ru 0.00591 -0.00895 0.02162 53 Ru 0.00680 -0.05884 0.01837 54 Ru 0.04802 -0.01158 -0.26124 55 Ru -0.00068 0.00749 1.63905 56 Ru -0.00020 0.01404 -2.36068 57 Ru 0.00260 0.00307 0.37528 58 Ru -0.00970 0.05441 -0.32692 59 Ru -0.01533 -0.00778 -0.06154 60 Ru 0.00201 0.00213 0.01830 61 Ru 0.03480 -0.03732 -0.16094 62 Ru 0.00081 0.00151 1.67379 63 Ru 0.00134 -0.01400 -2.36553 64 Ru -0.00486 0.00385 0.40974 65 Ru -0.01326 -0.08125 -0.37897 66 Ru -0.00202 0.00691 -0.25412 67 Ru -0.00922 0.00140 0.04763 68 Ru 0.01920 -0.01501 -0.02386 69 O 0.00464 -0.00893 -0.01338 70 O 0.33420 -0.00489 -0.05002 71 O -0.00253 0.00617 0.03531 72 O -0.01823 -0.10822 -0.09574 73 Ti -0.00011 0.33214 0.18026 74 Ti 0.00150 0.57105 -0.35921 75 O 2.28939 0.22186 3.97959 76 H -0.39890 -0.12964 1.13925 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O O Ru OTi O O O O RuO Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197822 -0.007216 20.172776 ( 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 0.002066 0.000774 23.284387 ( 0.0000, 0.0000, 0.0000) 9 O 3.199398 0.008133 22.717028 ( 0.0000, 0.0000, 0.0000) 10 O 1.248371 1.552543 21.379917 ( 0.0000, 0.0000, 0.0000) 11 O 5.146520 1.551247 21.375747 ( 0.0000, 0.0000, 0.0000) 12 O -0.004007 -0.025517 25.811546 ( 0.0000, 0.0000, 0.0000) 13 O 4.429354 1.533992 24.645078 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198695 3.113208 20.173701 ( 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 -0.016187 3.022074 23.296907 ( 0.0000, 0.0000, 0.0000) 23 O 3.201879 3.094366 22.714123 ( 0.0000, 0.0000, 0.0000) 24 O 1.240132 4.671548 21.427091 ( 0.0000, 0.0000, 0.0000) 25 O 5.154859 4.673126 21.423842 ( 0.0000, 0.0000, 0.0000) 26 O -0.005549 3.076243 25.628249 ( 0.0000, 0.0000, 0.0000) 27 O 4.429899 4.648197 24.606729 ( 0.0000, 0.0000, 0.0000) 28 O 1.963758 4.638335 24.605360 ( 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 3.197165 6.215844 20.184218 ( 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 -0.004118 6.202785 23.419693 ( 0.0000, 0.0000, 0.0000) 38 O 3.197581 6.211889 22.729182 ( 0.0000, 0.0000, 0.0000) 39 O 1.243647 7.757434 21.423964 ( 0.0000, 0.0000, 0.0000) 40 O 5.150795 7.755686 21.422364 ( 0.0000, 0.0000, 0.0000) 41 O -0.005917 6.220289 25.973732 ( 0.0000, 0.0000, 0.0000) 42 O 4.418773 7.780782 24.607080 ( 0.0000, 0.0000, 0.0000) 43 O 1.967650 7.781246 24.603267 ( 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 -0.001592 -0.004451 21.393350 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198541 1.550913 21.445993 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190825 -0.010293 24.860615 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.008661 1.472204 24.491344 ( 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 -0.001346 3.103215 21.415284 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198926 4.657564 21.455874 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199416 3.105895 24.834230 ( 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 -0.000089 6.216357 21.411863 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197535 7.775655 21.458524 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195116 6.217526 24.798234 ( 0.0000, 0.0000, 0.0000) 69 O 3.184026 6.191565 26.497045 ( 0.0000, 0.0000, 0.0000) 70 O 3.244775 3.123015 26.535433 ( 0.0000, 0.0000, 0.0000) 71 O 3.193741 -0.007673 26.555461 ( 0.0000, 0.0000, 0.0000) 72 O 1.954517 1.541566 24.639537 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002999 7.762469 24.892919 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003707 4.895245 24.734804 ( 0.0000, 0.0000, 0.0000) 75 O 0.679682 3.137666 26.787609 ( 0.0000, 0.0000, 0.0000) 76 H -0.022502 3.070613 27.446285 ( 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 10:31:24 -1.95 +inf -548.337800 3 1 iter: 2 10:32:21 -2.56 -2.83 -550.649206 2 1 iter: 3 10:33:17 -2.90 -1.95 -548.345095 3 1 iter: 4 10:34:14 -3.39 -2.83 -548.315034 3 1 iter: 5 10:35:11 -3.76 -3.05 -548.302652 3 1 iter: 6 10:36:07 -3.95 -3.23 -548.291503 2 1 iter: 7 10:37:04 -3.68 -3.24 -548.319803 3 1 iter: 8 10:38:01 -3.83 -2.98 -548.283413 3 1 iter: 9 10:38:58 -4.23 -3.48 -548.285978 3 1 iter: 10 10:39:54 -4.48 -3.03 -548.283807 3 1 iter: 11 10:40:51 -4.65 -3.27 -548.291689 3 1 iter: 12 10:41:47 -4.48 -3.44 -548.281145 3 1 iter: 13 10:42:44 -4.75 -3.62 -548.282722 2 1 iter: 14 10:43:41 -5.12 -3.91 -548.283755 2 1 iter: 15 10:44:38 -5.43 -3.96 -548.282686 2 1 iter: 16 10:45:34 -5.74 -3.81 -548.285508 2 1 iter: 17 10:46:31 -5.90 -3.64 -548.283908 2 1 iter: 18 10:47:28 -5.88 -4.17 -548.280666 3 1 iter: 19 10:48:24 -6.07 -3.94 -548.283086 3 1 iter: 20 10:49:21 -6.30 -4.43 -548.282787 2 1 iter: 21 10:50:17 -6.43 -4.32 -548.283020 2 1 iter: 22 10:51:14 -6.31 -4.49 -548.286182 2 1 iter: 23 10:52:10 -6.22 -3.64 -548.283127 2 1 iter: 24 10:53:07 -6.72 -4.52 -548.282379 2 1 iter: 25 10:54:04 -6.93 -4.33 -548.283247 2 1 iter: 26 10:55:01 -7.05 -4.83 -548.282816 2 1 iter: 27 10:55:57 -7.13 -4.58 -548.283127 2 1 iter: 28 10:56:54 -7.25 -5.05 -548.283164 2 1 iter: 29 10:57:50 -7.75 -4.94 -548.282972 2 1 Converged after 29 iterations. Dipole moment: (-58.630593, -45.567423, -0.131519) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +460.407459 Potential: -622.572241 External: +0.000000 XC: -410.721108 Entropy (-ST): -1.773104 Local: +25.489469 -------------------------- Free energy: -549.169524 Extrapolated: -548.282972 Dipole-layer corrected work functions: 5.686637, 6.085654 eV Fermi level: -5.88615 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -5.97318 0.46987 0 343 -5.95437 0.44283 0 344 -5.91796 0.38592 0 345 -5.85380 0.27989 1 342 -5.97672 0.47475 1 343 -5.96705 0.46127 1 344 -5.88910 0.33827 1 345 -5.86515 0.29847 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00384 -0.00598 -0.34892 1 O -0.00008 0.01002 0.49679 2 O -0.45787 -0.00114 -0.65980 3 O 0.46137 0.00019 -0.65912 4 O -0.00279 0.01305 0.01215 5 O 0.01718 -0.01322 -0.01383 6 O -0.01481 -0.00166 -0.03212 7 O 0.01709 -0.00186 -0.02711 8 O 0.01968 -0.39645 -0.01814 9 O -0.01695 -0.01890 -0.02384 10 O -0.03426 -0.04254 0.01077 11 O 0.02506 -0.04717 0.00205 12 O -0.01522 0.06545 0.18737 13 O 0.06169 -0.11115 -0.20767 14 O 0.00265 0.00842 -0.33299 15 O -0.00070 -0.00649 0.48941 16 O -0.45627 0.00185 -0.66528 17 O 0.45844 0.00187 -0.66542 18 O -0.00109 -0.01044 0.01145 19 O 0.00348 0.02464 0.06044 20 O -0.02689 0.00192 -0.03349 21 O 0.03054 -0.00116 -0.03470 22 O -0.03079 -0.08430 -0.10019 23 O 0.00149 -0.00054 0.00021 24 O 0.00832 -0.00610 -0.04391 25 O -0.01403 -0.00087 -0.05742 26 O -1.65171 0.25284 -1.45480 27 O 0.01327 0.04043 -0.06196 28 O 0.07126 0.02749 -0.01847 29 O 0.00404 0.00149 -0.40836 30 O 0.00124 -0.00244 0.48531 31 O -0.45566 -0.00135 -0.66732 32 O 0.45398 -0.00070 -0.66656 33 O -0.00493 -0.01056 0.00484 34 O 0.00585 -0.01754 0.33392 35 O -0.02746 -0.00577 -0.03133 36 O 0.02841 -0.00287 -0.03235 37 O 0.00285 0.15512 -0.39152 38 O -0.00581 -0.00410 -0.00405 39 O 0.04522 -0.04015 -0.10496 40 O -0.05000 -0.03449 -0.10382 41 O -0.01621 0.12112 -0.05234 42 O -0.04424 0.00367 -0.02495 43 O 0.03272 -0.00737 -0.01562 44 O 0.00007 -0.00371 1.40792 45 O -0.00104 0.00449 1.40613 46 O -0.00018 0.00032 1.39867 47 Ru 0.00079 -0.00924 1.64228 48 Ru -0.00289 -0.00099 -2.37702 49 Ru -0.00181 -0.01642 0.36238 50 Ru 0.00267 0.03431 -0.42931 51 Ru 0.00115 -0.05564 -0.10082 52 Ru 0.00515 -0.01569 0.02158 53 Ru 0.02235 -0.05674 0.01591 54 Ru 0.06440 0.09977 -0.02764 55 Ru -0.00063 0.00844 1.63806 56 Ru 0.00017 0.01504 -2.36364 57 Ru 0.00278 0.00341 0.37701 58 Ru -0.00927 0.04615 -0.34322 59 Ru -0.01358 -0.00782 -0.07813 60 Ru 0.00084 0.00574 0.01706 61 Ru 0.03484 -0.05620 -0.12746 62 Ru 0.00077 0.00146 1.67369 63 Ru 0.00112 -0.01435 -2.36908 64 Ru -0.00508 0.00382 0.41076 65 Ru -0.01239 -0.07483 -0.40222 66 Ru -0.00131 0.01022 -0.20452 67 Ru -0.00764 -0.00589 0.04797 68 Ru 0.01905 -0.02431 -0.01066 69 O 0.00792 0.00048 0.00518 70 O 0.29504 -0.00958 -0.05629 71 O -0.00185 0.01158 0.03734 72 O 0.01299 -0.08862 -0.10458 73 Ti -0.00200 0.23281 0.05747 74 Ti -0.00951 0.21522 -0.05122 75 O 1.55552 0.15364 2.76336 76 H -0.44368 -0.12280 0.78859 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O O Ru OTi O O O O RuO 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 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 3.197780 -0.006811 20.173094 ( 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 0.003073 -0.014154 23.281523 ( 0.0000, 0.0000, 0.0000) 9 O 3.198952 0.007676 22.716784 ( 0.0000, 0.0000, 0.0000) 10 O 1.247243 1.551536 21.380528 ( 0.0000, 0.0000, 0.0000) 11 O 5.147379 1.550058 21.376117 ( 0.0000, 0.0000, 0.0000) 12 O -0.004538 -0.027778 25.816269 ( 0.0000, 0.0000, 0.0000) 13 O 4.431710 1.529714 24.638699 ( 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 3.198657 3.112957 20.174030 ( 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 -0.017568 3.019698 23.292455 ( 0.0000, 0.0000, 0.0000) 23 O 3.202002 3.094428 22.714336 ( 0.0000, 0.0000, 0.0000) 24 O 1.240245 4.671413 21.426217 ( 0.0000, 0.0000, 0.0000) 25 O 5.154548 4.673141 21.422550 ( 0.0000, 0.0000, 0.0000) 26 O -0.002173 3.082775 25.628132 ( 0.0000, 0.0000, 0.0000) 27 O 4.430135 4.649251 24.605394 ( 0.0000, 0.0000, 0.0000) 28 O 1.965987 4.638427 24.605373 ( 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 3.197042 6.215557 20.184407 ( 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 -0.004144 6.205217 23.410828 ( 0.0000, 0.0000, 0.0000) 38 O 3.197417 6.211549 22.729447 ( 0.0000, 0.0000, 0.0000) 39 O 1.244825 7.756260 21.421515 ( 0.0000, 0.0000, 0.0000) 40 O 5.149340 7.754544 21.419884 ( 0.0000, 0.0000, 0.0000) 41 O -0.006589 6.224578 25.973669 ( 0.0000, 0.0000, 0.0000) 42 O 4.417792 7.781103 24.606167 ( 0.0000, 0.0000, 0.0000) 43 O 1.968336 7.781265 24.602673 ( 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 -0.001595 -0.006626 21.388616 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198667 1.550568 21.446512 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.190973 -0.011765 24.861616 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006410 1.471342 24.483623 ( 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 -0.001737 3.103028 21.413699 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198965 4.657677 21.456322 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.200169 3.105228 24.831391 ( 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 -0.000137 6.216576 21.404241 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197254 7.775631 21.459749 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195618 6.216574 24.798036 ( 0.0000, 0.0000, 0.0000) 69 O 3.184163 6.191356 26.496174 ( 0.0000, 0.0000, 0.0000) 70 O 3.255021 3.123137 26.532089 ( 0.0000, 0.0000, 0.0000) 71 O 3.193673 -0.007468 26.556070 ( 0.0000, 0.0000, 0.0000) 72 O 1.953587 1.538532 24.636538 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003019 7.772012 24.897457 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004147 4.909545 24.725732 ( 0.0000, 0.0000, 0.0000) 75 O 0.676228 3.144811 26.826813 ( 0.0000, 0.0000, 0.0000) 76 H -0.038382 3.067197 27.478398 ( 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 11:00:02 -2.03 +inf -548.463471 3 1 iter: 2 11:00:59 -2.75 -2.85 -548.552681 3 1 iter: 3 11:01:56 -3.23 -2.57 -548.583362 3 1 iter: 4 11:02:53 -3.52 -2.53 -548.432748 3 1 iter: 5 11:03:50 -3.92 -3.06 -548.445917 3 1 iter: 6 11:04:46 -3.77 -3.08 -548.413660 2 1 iter: 7 11:05:43 -3.76 -3.40 -548.416672 2 1 iter: 8 11:06:39 -4.07 -3.12 -548.421039 3 1 iter: 9 11:07:36 -4.51 -3.53 -548.416194 3 1 iter: 10 11:08:33 -4.47 -3.20 -548.419285 3 1 iter: 11 11:09:30 -4.54 -3.14 -548.415888 3 1 iter: 12 11:10:26 -4.66 -3.36 -548.416831 2 1 iter: 13 11:11:23 -5.14 -3.94 -548.415380 2 1 iter: 14 11:12:20 -5.51 -3.69 -548.418420 2 1 iter: 15 11:13:16 -5.68 -3.94 -548.417076 3 1 iter: 16 11:14:13 -5.77 -3.76 -548.417972 3 1 iter: 17 11:15:09 -5.78 -4.06 -548.416654 3 1 iter: 18 11:16:06 -5.82 -4.26 -548.417396 2 1 iter: 19 11:17:03 -6.08 -4.32 -548.416730 2 1 iter: 20 11:18:00 -6.49 -4.42 -548.417056 2 1 iter: 21 11:18:57 -6.51 -4.37 -548.417464 2 1 iter: 22 11:19:53 -6.64 -3.97 -548.417594 2 1 iter: 23 11:20:50 -6.73 -4.40 -548.416582 2 1 iter: 24 11:21:46 -7.01 -4.54 -548.417246 2 1 iter: 25 11:22:43 -7.24 -4.73 -548.417120 2 1 iter: 26 11:23:40 -7.38 -4.75 -548.417029 2 1 iter: 27 11:24:36 -7.36 -4.90 -548.417101 2 1 iter: 28 11:25:33 -7.55 -4.71 -548.417145 2 1 Converged after 28 iterations. Dipole moment: (-58.534019, -43.885426, -0.141515) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +458.252894 Potential: -621.104182 External: +0.000000 XC: -410.172409 Entropy (-ST): -1.767087 Local: +25.490096 -------------------------- Free energy: -549.300689 Extrapolated: -548.417145 Dipole-layer corrected work functions: 5.686429, 6.115774 eV Fermi level: -5.90110 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -5.98822 0.47000 0 343 -5.96849 0.44158 0 344 -5.93549 0.39008 0 345 -5.86693 0.27692 1 342 -5.99216 0.47541 1 343 -5.98260 0.46212 1 344 -5.90446 0.33893 1 345 -5.88061 0.29929 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00374 -0.00605 -0.34750 1 O -0.00003 0.01069 0.49850 2 O -0.45796 -0.00099 -0.65963 3 O 0.46129 0.00017 -0.65888 4 O -0.00416 0.01079 0.01274 5 O 0.01623 -0.01964 -0.05849 6 O -0.01537 -0.00156 -0.03121 7 O 0.01749 -0.00155 -0.02632 8 O 0.01225 -0.22062 0.09062 9 O -0.01786 -0.02322 -0.03733 10 O -0.02861 -0.04548 0.00350 11 O 0.01979 -0.04751 -0.00639 12 O -0.01470 0.18774 0.22220 13 O 0.02475 -0.07183 -0.18937 14 O 0.00265 0.00650 -0.33310 15 O -0.00090 -0.00690 0.48901 16 O -0.45593 0.00197 -0.66528 17 O 0.45787 0.00207 -0.66537 18 O -0.00067 -0.01273 0.01340 19 O 0.00373 0.01697 0.04440 20 O -0.02742 0.00177 -0.03248 21 O 0.03085 -0.00155 -0.03366 22 O -0.00832 -0.09004 -0.06325 23 O -0.00027 -0.00085 -0.00417 24 O 0.00874 -0.00996 -0.05934 25 O -0.01309 -0.00527 -0.07102 26 O -1.13399 0.21028 -0.55685 27 O 0.02367 0.04552 -0.08140 28 O 0.05736 0.04049 -0.03845 29 O 0.00373 0.00045 -0.40813 30 O 0.00132 -0.00273 0.48723 31 O -0.45541 -0.00140 -0.66725 32 O 0.45402 -0.00074 -0.66654 33 O -0.00513 -0.01122 0.00169 34 O 0.00559 -0.02169 0.27894 35 O -0.02843 -0.00587 -0.02932 36 O 0.02939 -0.00301 -0.03096 37 O 0.01402 0.15957 -0.35971 38 O -0.00550 0.00471 -0.01345 39 O 0.04287 -0.02940 -0.11743 40 O -0.04494 -0.02024 -0.11554 41 O -0.00630 0.10839 -0.10143 42 O -0.03515 -0.00286 -0.01466 43 O 0.02987 -0.01230 -0.00674 44 O 0.00003 -0.00324 1.40923 45 O -0.00117 0.00415 1.40756 46 O -0.00020 0.00004 1.40000 47 Ru 0.00073 -0.00885 1.64169 48 Ru -0.00254 -0.00149 -2.37599 49 Ru -0.00203 -0.01671 0.36684 50 Ru 0.00268 0.04190 -0.43944 51 Ru 0.00119 -0.03919 -0.02579 52 Ru 0.00344 -0.02085 0.01750 53 Ru 0.03322 -0.05124 0.02573 54 Ru 0.06244 0.15396 0.15575 55 Ru -0.00059 0.00877 1.63689 56 Ru 0.00048 0.01543 -2.36258 57 Ru 0.00294 0.00345 0.38123 58 Ru -0.00867 0.04085 -0.36050 59 Ru -0.01115 -0.00456 -0.08360 60 Ru -0.00047 0.00659 0.01298 61 Ru 0.03747 -0.06560 -0.09826 62 Ru 0.00070 0.00144 1.67291 63 Ru 0.00084 -0.01410 -2.36858 64 Ru -0.00525 0.00392 0.41438 65 Ru -0.01110 -0.06806 -0.42392 66 Ru -0.00085 0.01005 -0.13342 67 Ru -0.00607 -0.01259 0.03958 68 Ru 0.01763 -0.02680 0.01336 69 O 0.01064 0.00798 0.01279 70 O 0.27010 -0.02579 -0.05892 71 O -0.00119 0.01668 0.02736 72 O 0.03512 -0.05257 -0.10822 73 Ti -0.00140 0.15069 -0.04148 74 Ti -0.01019 -0.03804 0.10907 75 O 0.95480 0.05338 1.85461 76 H -0.36649 -0.11253 0.46601 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O O OTi O O O Ru 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 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 3.197698 -0.006392 20.173481 ( 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 0.004021 -0.027383 23.280766 ( 0.0000, 0.0000, 0.0000) 9 O 3.198409 0.007046 22.716156 ( 0.0000, 0.0000, 0.0000) 10 O 1.246074 1.550271 21.381034 ( 0.0000, 0.0000, 0.0000) 11 O 5.148245 1.548642 21.376319 ( 0.0000, 0.0000, 0.0000) 12 O -0.005126 -0.027241 25.822574 ( 0.0000, 0.0000, 0.0000) 13 O 4.433614 1.525745 24.631757 ( 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 3.198623 3.112612 20.174451 ( 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 -0.018637 3.016836 23.288373 ( 0.0000, 0.0000, 0.0000) 23 O 3.202095 3.094480 22.714463 ( 0.0000, 0.0000, 0.0000) 24 O 1.240410 4.671174 21.424831 ( 0.0000, 0.0000, 0.0000) 25 O 5.154188 4.673066 21.420720 ( 0.0000, 0.0000, 0.0000) 26 O -0.001595 3.089584 25.633317 ( 0.0000, 0.0000, 0.0000) 27 O 4.430677 4.650584 24.603400 ( 0.0000, 0.0000, 0.0000) 28 O 1.968220 4.638904 24.604911 ( 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 3.196891 6.215211 20.184555 ( 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 -0.003938 6.208504 23.400730 ( 0.0000, 0.0000, 0.0000) 38 O 3.197232 6.211365 22.729504 ( 0.0000, 0.0000, 0.0000) 39 O 1.246167 7.755113 21.418324 ( 0.0000, 0.0000, 0.0000) 40 O 5.147758 7.753528 21.416687 ( 0.0000, 0.0000, 0.0000) 41 O -0.007136 6.229095 25.972385 ( 0.0000, 0.0000, 0.0000) 42 O 4.416780 7.781303 24.605352 ( 0.0000, 0.0000, 0.0000) 43 O 1.969120 7.781142 24.602191 ( 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 -0.001596 -0.008707 21.384962 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198784 1.550047 21.447056 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.191455 -0.013402 24.862829 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003980 1.471995 24.479370 ( 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 -0.002143 3.102874 21.411620 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198982 4.657833 21.456767 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201165 3.104056 24.828411 ( 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 -0.000183 6.216841 21.397118 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196972 7.775447 21.461031 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196185 6.215509 24.798210 ( 0.0000, 0.0000, 0.0000) 69 O 3.184392 6.191298 26.495540 ( 0.0000, 0.0000, 0.0000) 70 O 3.266085 3.122890 26.528573 ( 0.0000, 0.0000, 0.0000) 71 O 3.193610 -0.007106 26.556698 ( 0.0000, 0.0000, 0.0000) 72 O 1.953184 1.535830 24.633006 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003039 7.780944 24.900198 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004491 4.919875 24.719627 ( 0.0000, 0.0000, 0.0000) 75 O 0.673259 3.150659 26.866272 ( 0.0000, 0.0000, 0.0000) 76 H -0.054478 3.063399 27.507921 ( 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 11:27:45 -2.11 +inf -548.656244 3 1 iter: 2 11:28:42 -2.16 -2.48 -562.778680 3 1 iter: 3 11:29:38 -2.37 -1.56 -548.716102 3 1 iter: 4 11:30:35 -3.02 -2.61 -548.612751 4 1 iter: 5 11:31:31 -3.66 -2.69 -548.572169 3 1 iter: 6 11:32:28 -3.77 -2.89 -548.524921 3 1 iter: 7 11:33:25 -4.23 -3.28 -548.522823 3 1 iter: 8 11:34:21 -3.90 -3.25 -548.511395 3 1 iter: 9 11:35:18 -3.99 -3.44 -548.506373 3 1 iter: 10 11:36:15 -4.36 -3.58 -548.511393 3 1 iter: 11 11:37:12 -4.76 -3.25 -548.510266 3 1 iter: 12 11:38:08 -4.67 -3.44 -548.502845 3 1 iter: 13 11:39:05 -5.03 -3.20 -548.505501 3 1 iter: 14 11:40:02 -5.13 -3.75 -548.504548 2 1 iter: 15 11:40:58 -5.35 -3.71 -548.505242 2 1 iter: 16 11:41:55 -5.64 -3.94 -548.507584 2 1 iter: 17 11:42:52 -5.88 -3.82 -548.507448 2 1 iter: 18 11:43:48 -6.33 -3.85 -548.505685 3 1 iter: 19 11:44:45 -6.17 -4.21 -548.507186 2 1 iter: 20 11:45:42 -6.07 -4.16 -548.506019 2 1 iter: 21 11:46:38 -6.15 -4.29 -548.506510 2 1 iter: 22 11:47:35 -6.65 -4.62 -548.506826 2 1 iter: 23 11:48:32 -6.84 -4.43 -548.506468 2 1 iter: 24 11:49:28 -6.90 -4.24 -548.506167 2 1 iter: 25 11:50:25 -7.02 -4.38 -548.506772 2 1 iter: 26 11:51:21 -7.17 -4.64 -548.506400 2 1 iter: 27 11:52:18 -7.50 -5.01 -548.506571 2 1 Converged after 27 iterations. Dipole moment: (-58.301041, -42.540895, -0.149890) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +456.106546 Potential: -619.587223 External: +0.000000 XC: -409.631689 Entropy (-ST): -1.763231 Local: +25.487410 -------------------------- Free energy: -549.388187 Extrapolated: -548.506571 Dipole-layer corrected work functions: 5.686289, 6.141043 eV Fermi level: -5.91367 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.00082 0.47005 0 343 -5.98072 0.44109 0 344 -5.94947 0.39238 0 345 -5.87761 0.27388 1 342 -6.00476 0.47547 1 343 -5.99552 0.46262 1 344 -5.91737 0.33950 1 345 -5.89369 0.30015 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00365 -0.00551 -0.34568 1 O 0.00005 0.01082 0.50052 2 O -0.45809 -0.00080 -0.65935 3 O 0.46130 0.00018 -0.65853 4 O -0.00547 0.00733 0.01149 5 O 0.01573 -0.02697 -0.09038 6 O -0.01625 -0.00126 -0.02986 7 O 0.01825 -0.00103 -0.02521 8 O 0.00488 -0.12630 0.15942 9 O -0.01776 -0.02659 -0.04547 10 O -0.02168 -0.04478 -0.00081 11 O 0.01336 -0.04445 -0.01150 12 O -0.01097 0.25378 0.22823 13 O 0.01000 -0.05208 -0.16476 14 O 0.00272 0.00349 -0.33364 15 O -0.00112 -0.00683 0.48888 16 O -0.45549 0.00238 -0.66502 17 O 0.45725 0.00259 -0.66509 18 O -0.00023 -0.01498 0.01504 19 O 0.00378 0.00692 0.02778 20 O -0.02798 0.00148 -0.03100 21 O 0.03122 -0.00210 -0.03218 22 O 0.01483 -0.08557 -0.02643 23 O -0.00176 0.00047 -0.00716 24 O 0.00714 -0.01411 -0.07139 25 O -0.00903 -0.01072 -0.07888 26 O -0.74894 0.18748 0.06953 27 O 0.03497 0.04277 -0.08971 28 O 0.03408 0.03748 -0.04663 29 O 0.00334 -0.00104 -0.40778 30 O 0.00140 -0.00284 0.48936 31 O -0.45521 -0.00176 -0.66696 32 O 0.45408 -0.00109 -0.66632 33 O -0.00495 -0.01140 -0.00313 34 O 0.00521 -0.02628 0.22049 35 O -0.02959 -0.00610 -0.02684 36 O 0.03050 -0.00330 -0.02926 37 O 0.03099 0.12257 -0.26780 38 O -0.00489 0.01292 -0.01757 39 O 0.03519 -0.01353 -0.11921 40 O -0.03436 -0.00333 -0.11666 41 O 0.00345 0.09249 -0.14669 42 O -0.01967 -0.01009 -0.00245 43 O 0.02329 -0.01736 0.00561 44 O 0.00002 -0.00329 1.41034 45 O -0.00132 0.00430 1.40869 46 O -0.00020 -0.00027 1.40100 47 Ru 0.00067 -0.00881 1.64163 48 Ru -0.00222 -0.00196 -2.37410 49 Ru -0.00239 -0.01734 0.37271 50 Ru 0.00260 0.04728 -0.44742 51 Ru -0.00053 -0.02247 0.04624 52 Ru 0.00114 -0.02342 0.01019 53 Ru 0.03798 -0.03622 0.01499 54 Ru 0.05136 0.16541 0.29157 55 Ru -0.00058 0.00944 1.63651 56 Ru 0.00073 0.01621 -2.36159 57 Ru 0.00316 0.00376 0.38672 58 Ru -0.00784 0.03992 -0.37811 59 Ru -0.00757 -0.00114 -0.07894 60 Ru -0.00155 0.00637 0.00507 61 Ru 0.03711 -0.06938 -0.08804 62 Ru 0.00060 0.00144 1.67248 63 Ru 0.00054 -0.01428 -2.36808 64 Ru -0.00539 0.00397 0.41878 65 Ru -0.00950 -0.06195 -0.44278 66 Ru -0.00025 0.00740 -0.05497 67 Ru -0.00486 -0.01923 0.02205 68 Ru 0.01622 -0.02309 0.01483 69 O 0.01333 0.01339 0.02989 70 O 0.21727 -0.04102 -0.03289 71 O -0.00037 0.02263 0.02696 72 O 0.05478 -0.01253 -0.09910 73 Ti 0.00044 0.11307 -0.10761 74 Ti -0.00830 -0.15116 0.16610 75 O 0.48964 -0.03873 1.19329 76 H -0.27902 -0.08739 0.24690 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru 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 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 3.197568 -0.005993 20.173904 ( 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 0.004868 -0.039583 23.281904 ( 0.0000, 0.0000, 0.0000) 9 O 3.197784 0.006239 22.715175 ( 0.0000, 0.0000, 0.0000) 10 O 1.244917 1.548803 21.381457 ( 0.0000, 0.0000, 0.0000) 11 O 5.149069 1.547060 21.376375 ( 0.0000, 0.0000, 0.0000) 12 O -0.005708 -0.024349 25.830084 ( 0.0000, 0.0000, 0.0000) 13 O 4.435306 1.521906 24.624461 ( 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 3.198594 3.112162 20.174967 ( 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 -0.019264 3.013649 23.284839 ( 0.0000, 0.0000, 0.0000) 23 O 3.202153 3.094550 22.714505 ( 0.0000, 0.0000, 0.0000) 24 O 1.240588 4.670804 21.422916 ( 0.0000, 0.0000, 0.0000) 25 O 5.153843 4.672856 21.418391 ( 0.0000, 0.0000, 0.0000) 26 O -0.003634 3.096859 25.643329 ( 0.0000, 0.0000, 0.0000) 27 O 4.431588 4.652071 24.600857 ( 0.0000, 0.0000, 0.0000) 28 O 1.970215 4.639530 24.604094 ( 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 3.196720 6.214809 20.184614 ( 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 -0.003332 6.211882 23.390697 ( 0.0000, 0.0000, 0.0000) 38 O 3.197033 6.211373 22.729405 ( 0.0000, 0.0000, 0.0000) 39 O 1.247560 7.754147 21.414532 ( 0.0000, 0.0000, 0.0000) 40 O 5.146178 7.752762 21.412913 ( 0.0000, 0.0000, 0.0000) 41 O -0.007510 6.233727 25.969692 ( 0.0000, 0.0000, 0.0000) 42 O 4.415904 7.781334 24.604723 ( 0.0000, 0.0000, 0.0000) 43 O 1.969918 7.780852 24.601930 ( 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 -0.001628 -0.010608 21.382713 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198873 1.549374 21.447541 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.192210 -0.014991 24.863911 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.001543 1.473678 24.478685 ( 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 -0.002531 3.102772 21.409213 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198975 4.658016 21.457116 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202356 3.102443 24.825088 ( 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 -0.000221 6.217104 21.391004 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196689 7.775068 21.462156 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.196809 6.214428 24.798455 ( 0.0000, 0.0000, 0.0000) 69 O 3.184726 6.191391 26.495361 ( 0.0000, 0.0000, 0.0000) 70 O 3.277293 3.122209 26.525415 ( 0.0000, 0.0000, 0.0000) 71 O 3.193558 -0.006544 26.557475 ( 0.0000, 0.0000, 0.0000) 72 O 1.953381 1.533713 24.629165 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.003032 7.789695 24.901273 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004783 4.927558 24.715385 ( 0.0000, 0.0000, 0.0000) 75 O 0.670271 3.154839 26.905941 ( 0.0000, 0.0000, 0.0000) 76 H -0.070254 3.059561 27.535138 ( 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 11:54:30 -2.17 +inf -548.831732 3 1 iter: 2 11:55:27 -1.93 -2.35 -576.362815 3 1 iter: 3 11:56:24 -2.16 -1.41 -548.938039 4 1 iter: 4 11:57:20 -2.80 -2.45 -548.689458 4 1 iter: 5 11:58:17 -3.39 -2.69 -548.644849 3 1 iter: 6 11:59:14 -3.68 -2.87 -548.609849 3 1 iter: 7 12:00:10 -3.80 -2.94 -548.574248 3 1 iter: 8 12:01:07 -4.04 -3.05 -548.743621 3 1 iter: 9 12:02:04 -4.02 -2.53 -548.586207 3 1 iter: 10 12:03:00 -4.08 -3.28 -548.572365 3 1 iter: 11 12:03:57 -4.32 -3.64 -548.569072 3 1 iter: 12 12:04:53 -4.71 -3.52 -548.569200 3 1 iter: 13 12:05:50 -4.95 -3.63 -548.576931 3 1 iter: 14 12:06:47 -4.81 -3.51 -548.574164 3 1 iter: 15 12:07:43 -5.11 -3.48 -548.568001 2 1 iter: 16 12:08:40 -5.49 -3.53 -548.570863 2 1 iter: 17 12:09:37 -5.87 -3.99 -548.570662 2 1 iter: 18 12:10:33 -6.07 -4.16 -548.570485 2 1 iter: 19 12:11:30 -5.93 -4.01 -548.571040 2 1 iter: 20 12:12:27 -6.44 -4.29 -548.570862 2 1 iter: 21 12:13:23 -6.44 -4.13 -548.568582 2 1 iter: 22 12:14:20 -6.46 -3.84 -548.570594 2 1 iter: 23 12:15:17 -6.60 -4.40 -548.570358 2 1 iter: 24 12:16:13 -6.71 -4.46 -548.570277 2 1 iter: 25 12:17:10 -6.95 -4.53 -548.570361 2 1 iter: 26 12:18:07 -7.18 -4.72 -548.570331 2 1 iter: 27 12:19:04 -7.21 -4.68 -548.569535 2 1 iter: 28 12:20:00 -7.33 -4.31 -548.570531 2 1 iter: 29 12:20:57 -7.51 -4.67 -548.570271 2 1 Converged after 29 iterations. Dipole moment: (-57.980910, -41.479719, -0.157570) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +453.832799 Potential: -617.923016 External: +0.000000 XC: -409.092442 Entropy (-ST): -1.761071 Local: +25.492923 -------------------------- Free energy: -549.450807 Extrapolated: -548.570271 Dipole-layer corrected work functions: 5.686875, 6.164928 eV Fermi level: -5.92590 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.01279 0.46967 0 343 -5.99317 0.44140 0 344 -5.96209 0.39300 0 345 -5.88817 0.27119 1 342 -6.01683 0.47524 1 343 -6.00766 0.46248 1 344 -5.92948 0.33930 1 345 -5.90646 0.30104 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00359 -0.00445 -0.34403 1 O 0.00017 0.01180 0.50164 2 O -0.45872 -0.00050 -0.66029 3 O 0.46183 0.00029 -0.65939 4 O -0.00658 0.00282 0.00772 5 O 0.01547 -0.03393 -0.10874 6 O -0.01744 -0.00076 -0.02974 7 O 0.01934 -0.00028 -0.02544 8 O 0.00932 0.03498 0.20215 9 O -0.01636 -0.02791 -0.04622 10 O -0.01471 -0.04088 -0.00045 11 O 0.00646 -0.03839 -0.01178 12 O 0.00165 0.26931 0.18132 13 O 0.01431 -0.02918 -0.12380 14 O 0.00284 -0.00047 -0.33490 15 O -0.00135 -0.00768 0.48796 16 O -0.45550 0.00213 -0.66599 17 O 0.45714 0.00246 -0.66603 18 O 0.00016 -0.01739 0.01506 19 O 0.00362 -0.00515 0.00951 20 O -0.02836 0.00061 -0.03053 21 O 0.03140 -0.00330 -0.03173 22 O 0.02979 -0.07228 0.02270 23 O -0.00326 0.00213 -0.01016 24 O 0.00389 -0.01755 -0.07609 25 O -0.00234 -0.01610 -0.07627 26 O -0.43300 0.15616 0.52524 27 O 0.03922 0.03217 -0.08695 28 O 0.00994 0.02123 -0.04437 29 O 0.00291 -0.00242 -0.40693 30 O 0.00148 -0.00281 0.49082 31 O -0.45560 -0.00156 -0.66792 32 O 0.45470 -0.00086 -0.66734 33 O -0.00431 -0.01068 -0.00935 34 O 0.00454 -0.03090 0.16220 35 O -0.03068 -0.00605 -0.02557 36 O 0.03146 -0.00333 -0.02887 37 O 0.04576 0.09648 -0.18619 38 O -0.00380 0.01950 -0.01660 39 O 0.02130 0.00408 -0.10924 40 O -0.01875 0.01293 -0.11082 41 O 0.01191 0.08425 -0.17377 42 O -0.00049 -0.01742 0.01055 43 O 0.01452 -0.02088 0.01931 44 O 0.00003 -0.00214 1.40739 45 O -0.00146 0.00332 1.40567 46 O -0.00019 -0.00065 1.39827 47 Ru 0.00059 -0.00758 1.64180 48 Ru -0.00195 -0.00235 -2.37843 49 Ru -0.00288 -0.01716 0.37652 50 Ru 0.00251 0.05014 -0.45447 51 Ru -0.00222 -0.00898 0.09703 52 Ru -0.00153 -0.02362 -0.00037 53 Ru 0.03928 -0.01879 0.00857 54 Ru 0.03822 0.16117 0.37423 55 Ru -0.00059 0.00894 1.63657 56 Ru 0.00091 0.01571 -2.36557 57 Ru 0.00341 0.00340 0.39040 58 Ru -0.00673 0.04125 -0.39566 59 Ru -0.00321 -0.00009 -0.06284 60 Ru -0.00224 0.00503 -0.00560 61 Ru 0.03846 -0.06345 -0.06568 62 Ru 0.00049 0.00141 1.67188 63 Ru 0.00022 -0.01326 -2.37234 64 Ru -0.00554 0.00375 0.42082 65 Ru -0.00767 -0.05449 -0.45817 66 Ru 0.00104 0.00249 0.01147 67 Ru -0.00427 -0.02380 -0.00057 68 Ru 0.01435 -0.02349 0.02204 69 O 0.01552 0.01661 0.03538 70 O 0.18965 -0.03537 -0.06965 71 O 0.00018 0.02779 0.01733 72 O 0.06775 0.02268 -0.07333 73 Ti 0.00426 0.12085 -0.14389 74 Ti 0.00013 -0.19525 0.17109 75 O 0.10238 -0.05300 0.62117 76 H -0.21742 -0.08152 0.13265 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru 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 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 3.197382 -0.005645 20.174320 ( 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 0.005817 -0.049053 23.285000 ( 0.0000, 0.0000, 0.0000) 9 O 3.197081 0.005241 22.713887 ( 0.0000, 0.0000, 0.0000) 10 O 1.243784 1.547142 21.381865 ( 0.0000, 0.0000, 0.0000) 11 O 5.149822 1.545335 21.376337 ( 0.0000, 0.0000, 0.0000) 12 O -0.006096 -0.019428 25.838057 ( 0.0000, 0.0000, 0.0000) 13 O 4.437102 1.518303 24.617068 ( 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 3.198573 3.111571 20.175574 ( 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 -0.019465 3.010234 23.282276 ( 0.0000, 0.0000, 0.0000) 23 O 3.202166 3.094655 22.714438 ( 0.0000, 0.0000, 0.0000) 24 O 1.240748 4.670277 21.420463 ( 0.0000, 0.0000, 0.0000) 25 O 5.153577 4.672470 21.415629 ( 0.0000, 0.0000, 0.0000) 26 O -0.008653 3.104541 25.658140 ( 0.0000, 0.0000, 0.0000) 27 O 4.432836 4.653594 24.597828 ( 0.0000, 0.0000, 0.0000) 28 O 1.971865 4.640067 24.603028 ( 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 3.196532 6.214354 20.184525 ( 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 -0.002232 6.215512 23.380707 ( 0.0000, 0.0000, 0.0000) 38 O 3.196828 6.211602 22.729207 ( 0.0000, 0.0000, 0.0000) 39 O 1.248880 7.753469 21.410211 ( 0.0000, 0.0000, 0.0000) 40 O 5.144720 7.752324 21.408547 ( 0.0000, 0.0000, 0.0000) 41 O -0.007678 6.238652 25.965514 ( 0.0000, 0.0000, 0.0000) 42 O 4.415300 7.781141 24.604363 ( 0.0000, 0.0000, 0.0000) 43 O 1.970678 7.780373 24.601997 ( 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 -0.001702 -0.012326 21.381908 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198915 1.548552 21.447874 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193243 -0.016448 24.864903 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000856 1.476325 24.481614 ( 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 -0.002873 3.102691 21.406632 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198944 4.658210 21.457275 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203823 3.100471 24.821596 ( 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 -0.000236 6.217312 21.386028 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196393 7.774473 21.462948 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197494 6.213246 24.798904 ( 0.0000, 0.0000, 0.0000) 69 O 3.185188 6.191639 26.495545 ( 0.0000, 0.0000, 0.0000) 70 O 3.289135 3.121376 26.521467 ( 0.0000, 0.0000, 0.0000) 71 O 3.193516 -0.005736 26.558254 ( 0.0000, 0.0000, 0.0000) 72 O 1.954224 1.532298 24.625275 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002947 7.799120 24.900775 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005155 4.933193 24.712460 ( 0.0000, 0.0000, 0.0000) 75 O 0.666990 3.158353 26.945651 ( 0.0000, 0.0000, 0.0000) 76 H -0.086063 3.055322 27.561262 ( 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 12:23:10 -2.20 +inf -548.653465 3 1 iter: 2 12:24:07 -2.88 -2.80 -548.801582 4 1 iter: 3 12:25:08 -3.40 -2.54 -548.630679 4 1 iter: 4 12:26:05 -3.80 -2.97 -548.748785 3 1 iter: 5 12:27:02 -4.11 -2.57 -548.631983 2 1 iter: 6 12:27:58 -4.07 -3.23 -548.610094 3 1 iter: 7 12:28:55 -4.20 -3.29 -548.615973 3 1 iter: 8 12:29:52 -4.34 -3.18 -548.623217 3 1 iter: 9 12:30:49 -4.80 -3.48 -548.616093 3 1 iter: 10 12:31:45 -5.01 -3.60 -548.616388 3 1 iter: 11 12:32:42 -5.05 -3.42 -548.615951 3 1 iter: 12 12:33:39 -5.08 -3.75 -548.617531 2 1 iter: 13 12:34:35 -5.26 -3.81 -548.615404 3 1 iter: 14 12:35:32 -5.49 -3.65 -548.619755 2 1 iter: 15 12:36:29 -5.83 -3.84 -548.616194 3 1 iter: 16 12:37:25 -6.12 -3.90 -548.616628 3 1 iter: 17 12:38:22 -6.22 -3.97 -548.616749 2 1 iter: 18 12:39:19 -6.06 -4.33 -548.617646 2 1 iter: 19 12:40:16 -6.35 -4.11 -548.616716 2 1 iter: 20 12:41:12 -6.46 -4.33 -548.617539 2 1 iter: 21 12:42:09 -6.73 -4.44 -548.616883 2 1 iter: 22 12:43:06 -6.58 -4.12 -548.617134 2 1 iter: 23 12:44:02 -6.70 -4.53 -548.616882 2 1 iter: 24 12:44:59 -6.99 -4.75 -548.617202 2 1 iter: 25 12:45:56 -7.23 -4.68 -548.616769 2 1 iter: 26 12:46:53 -7.64 -4.70 -548.616932 2 1 Converged after 26 iterations. Dipole moment: (-57.588204, -40.844224, -0.164742) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +451.736400 Potential: -616.363507 External: +0.000000 XC: -408.588518 Entropy (-ST): -1.760079 Local: +25.478733 -------------------------- Free energy: -549.496972 Extrapolated: -548.616932 Dipole-layer corrected work functions: 5.686755, 6.186568 eV Fermi level: -5.93666 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.02349 0.46959 0 343 -6.00482 0.44273 0 344 -5.97173 0.39119 0 345 -5.89731 0.26858 1 342 -6.02726 0.47478 1 343 -6.01849 0.46258 1 344 -5.94042 0.33960 1 345 -5.91763 0.30171 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00357 -0.00342 -0.34329 1 O 0.00029 0.01205 0.50240 2 O -0.45925 -0.00018 -0.65952 3 O 0.46230 0.00043 -0.65853 4 O -0.00764 -0.00082 0.00326 5 O 0.01534 -0.04009 -0.11052 6 O -0.01910 -0.00018 -0.02933 7 O 0.02087 0.00061 -0.02546 8 O 0.01471 0.12772 0.21634 9 O -0.01462 -0.02887 -0.04629 10 O -0.00799 -0.03663 0.00331 11 O 0.00072 -0.03341 -0.00830 12 O 0.01907 0.25504 0.12150 13 O 0.00531 -0.01348 -0.05730 14 O 0.00302 -0.00477 -0.33728 15 O -0.00158 -0.00787 0.48702 16 O -0.45534 0.00228 -0.66510 17 O 0.45689 0.00272 -0.66511 18 O 0.00029 -0.01915 0.01494 19 O 0.00340 -0.01911 -0.00547 20 O -0.02906 -0.00027 -0.02965 21 O 0.03190 -0.00453 -0.03092 22 O 0.03752 -0.06201 0.07140 23 O -0.00324 0.00423 -0.01453 24 O -0.00032 -0.02150 -0.07549 25 O 0.00620 -0.01844 -0.06598 26 O -0.21136 0.10238 0.79611 27 O 0.03852 0.02172 -0.08595 28 O -0.00872 -0.00195 -0.03589 29 O 0.00244 -0.00391 -0.40752 30 O 0.00154 -0.00265 0.49183 31 O -0.45591 -0.00179 -0.66702 32 O 0.45520 -0.00107 -0.66652 33 O -0.00355 -0.01092 -0.01551 34 O 0.00370 -0.03597 0.11217 35 O -0.03221 -0.00624 -0.02412 36 O 0.03280 -0.00361 -0.02843 37 O 0.02655 0.04330 -0.01943 38 O -0.00283 0.02413 -0.01716 39 O 0.00636 0.01637 -0.10406 40 O -0.00779 0.02230 -0.10780 41 O 0.02333 0.08080 -0.18289 42 O 0.01565 -0.02143 0.01995 43 O 0.00878 -0.02055 0.03007 44 O 0.00006 -0.00184 1.40882 45 O -0.00158 0.00313 1.40694 46 O -0.00017 -0.00099 1.39971 47 Ru 0.00051 -0.00713 1.64147 48 Ru -0.00172 -0.00272 -2.37660 49 Ru -0.00347 -0.01756 0.38152 50 Ru 0.00250 0.04984 -0.45760 51 Ru -0.00360 0.00614 0.12594 52 Ru -0.00448 -0.02109 -0.01101 53 Ru 0.03843 -0.00050 -0.00090 54 Ru 0.02537 0.16517 0.41554 55 Ru -0.00064 0.00909 1.63624 56 Ru 0.00106 0.01592 -2.36468 57 Ru 0.00374 0.00365 0.39571 58 Ru -0.00542 0.04669 -0.41079 59 Ru 0.00158 -0.00174 -0.02688 60 Ru -0.00200 0.00276 -0.01656 61 Ru 0.03438 -0.04684 -0.06347 62 Ru 0.00038 0.00146 1.67072 63 Ru -0.00010 -0.01296 -2.37169 64 Ru -0.00568 0.00322 0.42301 65 Ru -0.00583 -0.04810 -0.46820 66 Ru 0.00246 -0.00219 0.06229 67 Ru -0.00371 -0.02567 -0.02596 68 Ru 0.01214 -0.02185 0.02996 69 O 0.01695 0.01731 0.03391 70 O 0.14765 -0.08826 -0.08357 71 O 0.00023 0.03427 0.00570 72 O 0.07004 0.05149 -0.03236 73 Ti 0.01210 0.13292 -0.16146 74 Ti 0.00709 -0.19766 0.15500 75 O -0.14353 -0.09182 0.14262 76 H -0.14661 -0.06031 0.07337 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O O Ru OTi O O O O O Ru 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 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 3.197108 -0.005352 20.174715 ( 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 0.006968 -0.056039 23.290441 ( 0.0000, 0.0000, 0.0000) 9 O 3.196257 0.003950 22.712135 ( 0.0000, 0.0000, 0.0000) 10 O 1.242664 1.545175 21.382340 ( 0.0000, 0.0000, 0.0000) 11 O 5.150506 1.543344 21.376249 ( 0.0000, 0.0000, 0.0000) 12 O -0.006080 -0.012091 25.846509 ( 0.0000, 0.0000, 0.0000) 13 O 4.438805 1.514823 24.609993 ( 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 3.198556 3.110772 20.176325 ( 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 -0.019189 3.006356 23.281114 ( 0.0000, 0.0000, 0.0000) 23 O 3.202145 3.094824 22.714172 ( 0.0000, 0.0000, 0.0000) 24 O 1.240857 4.669491 21.417278 ( 0.0000, 0.0000, 0.0000) 25 O 5.153475 4.671876 21.412348 ( 0.0000, 0.0000, 0.0000) 26 O -0.017778 3.112476 25.679049 ( 0.0000, 0.0000, 0.0000) 27 O 4.434485 4.655193 24.593979 ( 0.0000, 0.0000, 0.0000) 28 O 1.973151 4.640306 24.601716 ( 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 3.196318 6.213791 20.184208 ( 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 -0.001127 6.218939 23.372592 ( 0.0000, 0.0000, 0.0000) 38 O 3.196607 6.212127 22.728827 ( 0.0000, 0.0000, 0.0000) 39 O 1.250077 7.753105 21.404930 ( 0.0000, 0.0000, 0.0000) 40 O 5.143323 7.752224 21.403161 ( 0.0000, 0.0000, 0.0000) 41 O -0.007470 6.244241 25.959430 ( 0.0000, 0.0000, 0.0000) 42 O 4.415044 7.780681 24.604323 ( 0.0000, 0.0000, 0.0000) 43 O 1.971456 7.779691 24.602496 ( 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 -0.001831 -0.013767 21.382764 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198877 1.547555 21.447972 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194656 -0.017691 24.865722 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003270 1.480650 24.489139 ( 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 -0.003141 3.102577 21.404218 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198896 4.658403 21.457138 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205598 3.098197 24.817406 ( 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 -0.000211 6.217442 21.382349 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196071 7.773604 21.463173 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198272 6.211914 24.799707 ( 0.0000, 0.0000, 0.0000) 69 O 3.185832 6.192067 26.496096 ( 0.0000, 0.0000, 0.0000) 70 O 3.301817 3.118994 26.516679 ( 0.0000, 0.0000, 0.0000) 71 O 3.193477 -0.004511 26.558978 ( 0.0000, 0.0000, 0.0000) 72 O 1.955808 1.531775 24.621602 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002648 7.809876 24.898361 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005643 4.936787 24.710951 ( 0.0000, 0.0000, 0.0000) 75 O 0.663861 3.160404 26.985475 ( 0.0000, 0.0000, 0.0000) 76 H -0.102090 3.050760 27.587331 ( 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 12:49:04 -2.16 +inf -548.680365 3 1 iter: 2 12:50:01 -2.85 -2.89 -549.191309 4 1 iter: 3 12:50:58 -3.20 -2.32 -548.934378 3 1 iter: 4 12:51:55 -3.71 -2.35 -548.685209 3 1 iter: 5 12:52:51 -4.23 -3.04 -548.677889 3 1 iter: 6 12:53:48 -4.38 -3.03 -548.657757 2 1 iter: 7 12:54:45 -4.17 -3.35 -548.653267 2 1 iter: 8 12:55:42 -4.30 -3.41 -548.655702 2 1 iter: 9 12:56:39 -4.69 -3.64 -548.650973 3 1 iter: 10 12:57:36 -5.06 -3.58 -548.656543 3 1 iter: 11 12:58:32 -5.06 -3.53 -548.665246 3 1 iter: 12 12:59:29 -5.13 -3.17 -548.652670 3 1 iter: 13 13:00:26 -5.21 -3.72 -548.653059 3 1 iter: 14 13:01:23 -5.47 -3.95 -548.653573 2 1 iter: 15 13:02:20 -5.77 -4.04 -548.652809 3 1 iter: 16 13:03:17 -5.75 -4.07 -548.655241 3 1 iter: 17 13:04:14 -5.66 -4.10 -548.658468 2 1 iter: 18 13:05:11 -6.03 -3.50 -548.653651 2 1 iter: 19 13:06:08 -6.56 -4.21 -548.654293 2 1 iter: 20 13:07:04 -6.48 -4.36 -548.654497 2 1 iter: 21 13:08:01 -6.67 -4.48 -548.654313 2 1 iter: 22 13:08:58 -7.04 -4.47 -548.654534 2 1 iter: 23 13:09:55 -7.02 -4.62 -548.654654 2 1 iter: 24 13:10:52 -6.78 -4.26 -548.652752 2 1 iter: 25 13:11:49 -6.82 -3.92 -548.654152 2 1 iter: 26 13:12:46 -7.42 -4.77 -548.654161 2 1 Converged after 26 iterations. Dipole moment: (-57.060918, -40.658249, -0.170624) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +449.578583 Potential: -614.738226 External: +0.000000 XC: -408.094822 Entropy (-ST): -1.760497 Local: +25.480552 -------------------------- Free energy: -549.534409 Extrapolated: -548.654161 Dipole-layer corrected work functions: 5.686579, 6.204239 eV Fermi level: -5.94541 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.03240 0.46982 0 343 -6.01516 0.44508 0 344 -5.97787 0.38697 0 345 -5.90468 0.26637 1 342 -6.03549 0.47408 1 343 -6.02711 0.46239 1 344 -5.94927 0.33977 1 345 -5.92673 0.30229 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00357 -0.00242 -0.34183 1 O 0.00047 0.01211 0.50233 2 O -0.45937 0.00018 -0.65961 3 O 0.46235 0.00059 -0.65853 4 O -0.00847 -0.00546 -0.00414 5 O 0.01543 -0.04490 -0.09548 6 O -0.02052 0.00052 -0.02895 7 O 0.02218 0.00169 -0.02563 8 O 0.01320 0.21818 0.20691 9 O -0.01067 -0.02645 -0.03810 10 O 0.00239 -0.02803 0.01026 11 O -0.00554 -0.02623 0.00018 12 O 0.04257 0.23907 0.11323 13 O -0.01898 -0.00963 -0.00668 14 O 0.00331 -0.00940 -0.33923 15 O -0.00184 -0.00801 0.48562 16 O -0.45473 0.00243 -0.66495 17 O 0.45623 0.00299 -0.66495 18 O 0.00023 -0.02006 0.01183 19 O 0.00292 -0.03575 -0.01690 20 O -0.02926 -0.00157 -0.02859 21 O 0.03193 -0.00619 -0.02996 22 O 0.04782 -0.04059 0.11975 23 O -0.00298 0.00368 -0.02032 24 O -0.00854 -0.02224 -0.05728 25 O 0.01679 -0.01510 -0.04362 26 O 0.02349 0.01272 0.89589 27 O 0.02856 0.00906 -0.08828 28 O -0.02341 -0.03261 -0.01878 29 O 0.00189 -0.00547 -0.40733 30 O 0.00162 -0.00229 0.49193 31 O -0.45591 -0.00206 -0.66689 32 O 0.45536 -0.00131 -0.66645 33 O -0.00256 -0.01051 -0.02247 34 O 0.00290 -0.04123 0.06897 35 O -0.03345 -0.00640 -0.02265 36 O 0.03377 -0.00389 -0.02807 37 O 0.01654 -0.00769 0.08388 38 O -0.00165 0.02491 -0.01401 39 O -0.00809 0.02210 -0.08797 40 O 0.00453 0.02447 -0.08840 41 O 0.03277 0.07389 -0.16793 42 O 0.02734 -0.02516 0.02862 43 O 0.00826 -0.01931 0.03820 44 O 0.00010 -0.00162 1.40937 45 O -0.00170 0.00298 1.40728 46 O -0.00014 -0.00126 1.40028 47 Ru 0.00044 -0.00672 1.64074 48 Ru -0.00153 -0.00318 -2.37487 49 Ru -0.00427 -0.01793 0.38609 50 Ru 0.00249 0.04629 -0.45547 51 Ru -0.00510 0.01834 0.12603 52 Ru -0.00696 -0.01718 -0.02141 53 Ru 0.03494 0.01381 -0.01020 54 Ru 0.01076 0.16430 0.39698 55 Ru -0.00073 0.00912 1.63557 56 Ru 0.00117 0.01618 -2.36414 57 Ru 0.00416 0.00383 0.40147 58 Ru -0.00392 0.05532 -0.42142 59 Ru 0.00587 -0.00684 0.02385 60 Ru -0.00002 0.00109 -0.02726 61 Ru 0.02973 -0.02413 -0.06649 62 Ru 0.00028 0.00162 1.66912 63 Ru -0.00043 -0.01263 -2.37133 64 Ru -0.00583 0.00231 0.42355 65 Ru -0.00392 -0.04102 -0.47014 66 Ru 0.00251 -0.00686 0.09227 67 Ru -0.00414 -0.02476 -0.05083 68 Ru 0.01103 -0.01967 0.03174 69 O 0.01692 0.01493 0.02981 70 O 0.12570 -0.12055 -0.10249 71 O -0.00024 0.03924 -0.00937 72 O 0.06642 0.07463 0.02873 73 Ti 0.02034 0.13480 -0.15523 74 Ti 0.00946 -0.16908 0.13839 75 O -0.42493 -0.11330 -0.16520 76 H -0.04361 -0.04129 0.03300 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O ORu OTi O 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 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 3.196735 -0.005177 20.174978 ( 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 0.008197 -0.059305 23.298099 ( 0.0000, 0.0000, 0.0000) 9 O 3.195373 0.002415 22.710065 ( 0.0000, 0.0000, 0.0000) 10 O 1.241717 1.543023 21.382973 ( 0.0000, 0.0000, 0.0000) 11 O 5.151038 1.541174 21.376236 ( 0.0000, 0.0000, 0.0000) 12 O -0.005342 -0.002179 25.856070 ( 0.0000, 0.0000, 0.0000) 13 O 4.439949 1.511426 24.603550 ( 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 3.198541 3.109757 20.177158 ( 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 -0.018243 3.002349 23.281941 ( 0.0000, 0.0000, 0.0000) 23 O 3.202090 3.095020 22.713615 ( 0.0000, 0.0000, 0.0000) 24 O 1.240787 4.668467 21.413707 ( 0.0000, 0.0000, 0.0000) 25 O 5.153667 4.671163 21.408872 ( 0.0000, 0.0000, 0.0000) 26 O -0.030004 3.119371 25.704437 ( 0.0000, 0.0000, 0.0000) 27 O 4.436346 4.656724 24.589192 ( 0.0000, 0.0000, 0.0000) 28 O 1.973949 4.639881 24.600387 ( 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 3.196091 6.213129 20.183572 ( 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 0.000053 6.221764 23.366518 ( 0.0000, 0.0000, 0.0000) 38 O 3.196384 6.212934 22.728318 ( 0.0000, 0.0000, 0.0000) 39 O 1.251013 7.753055 21.398932 ( 0.0000, 0.0000, 0.0000) 40 O 5.142141 7.752429 21.397102 ( 0.0000, 0.0000, 0.0000) 41 O -0.006793 6.250366 25.951714 ( 0.0000, 0.0000, 0.0000) 42 O 4.415205 7.779897 24.604709 ( 0.0000, 0.0000, 0.0000) 43 O 1.972316 7.778807 24.603505 ( 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 -0.002033 -0.014806 21.385120 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198738 1.546423 21.447728 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196420 -0.018621 24.866261 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005523 1.486823 24.500949 ( 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 -0.003293 3.102340 21.402618 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198871 4.658588 21.456589 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207648 3.095866 24.812418 ( 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 -0.000160 6.217449 21.380187 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195709 7.772482 21.462575 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199150 6.210460 24.800825 ( 0.0000, 0.0000, 0.0000) 69 O 3.186654 6.192635 26.497004 ( 0.0000, 0.0000, 0.0000) 70 O 3.315308 3.114987 26.510830 ( 0.0000, 0.0000, 0.0000) 71 O 3.193432 -0.002818 26.559466 ( 0.0000, 0.0000, 0.0000) 72 O 1.958124 1.532384 24.618988 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002048 7.821728 24.894149 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006193 4.938402 24.711145 ( 0.0000, 0.0000, 0.0000) 75 O 0.658854 3.160778 27.025159 ( 0.0000, 0.0000, 0.0000) 76 H -0.116790 3.046026 27.612516 ( 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 13:14:58 -2.10 +inf -548.710479 3 1 iter: 2 13:15:55 -2.73 -2.86 -550.495368 3 1 iter: 3 13:16:51 -3.10 -2.01 -548.740120 3 1 iter: 4 13:17:48 -3.67 -2.78 -548.701145 3 1 iter: 5 13:18:45 -4.12 -3.14 -548.684932 3 1 iter: 6 13:19:42 -4.56 -3.29 -548.689458 2 1 iter: 7 13:20:39 -4.31 -3.42 -548.691364 2 1 iter: 8 13:21:36 -4.37 -3.47 -548.683259 3 1 iter: 9 13:22:32 -4.76 -3.42 -548.690186 3 1 iter: 10 13:23:30 -5.11 -3.55 -548.689088 3 1 iter: 11 13:24:27 -5.13 -3.30 -548.684406 2 1 iter: 12 13:25:23 -5.04 -3.34 -548.689443 2 1 iter: 13 13:26:20 -5.46 -3.59 -548.686673 3 1 iter: 14 13:27:17 -5.83 -4.09 -548.685926 2 1 iter: 15 13:28:14 -6.11 -4.15 -548.686658 2 1 iter: 16 13:29:11 -6.40 -4.22 -548.686078 2 1 iter: 17 13:30:08 -6.41 -3.99 -548.685780 2 1 iter: 18 13:31:04 -6.77 -4.21 -548.687281 2 1 iter: 19 13:32:01 -6.71 -4.08 -548.686087 2 1 iter: 20 13:32:58 -6.76 -4.47 -548.686246 2 1 iter: 21 13:33:55 -6.86 -4.52 -548.686322 2 1 iter: 22 13:34:52 -7.01 -4.54 -548.686110 2 1 iter: 23 13:35:49 -7.17 -4.31 -548.685993 2 1 iter: 24 13:36:45 -7.60 -4.65 -548.686385 2 1 Converged after 24 iterations. Dipole moment: (-56.516532, -41.047740, -0.175807) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +447.527184 Potential: -613.163034 External: +0.000000 XC: -407.652941 Entropy (-ST): -1.761938 Local: +25.483376 -------------------------- Free energy: -549.567353 Extrapolated: -548.686385 Dipole-layer corrected work functions: 5.686192, 6.219577 eV Fermi level: -5.95288 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.04052 0.47071 0 343 -6.02459 0.44797 0 344 -5.98153 0.38075 0 345 -5.91117 0.26480 1 342 -6.04219 0.47301 1 343 -6.03419 0.46184 1 344 -5.95686 0.33995 1 345 -5.93441 0.30264 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00359 -0.00150 -0.34019 1 O 0.00069 0.01208 0.50168 2 O -0.45944 0.00056 -0.65943 3 O 0.46237 0.00079 -0.65826 4 O -0.00905 -0.00887 -0.01358 5 O 0.01571 -0.04801 -0.06664 6 O -0.02187 0.00119 -0.02879 7 O 0.02339 0.00284 -0.02608 8 O 0.01358 0.27015 0.19256 9 O -0.00701 -0.02406 -0.03195 10 O 0.01355 -0.01653 0.01938 11 O -0.01187 -0.01890 0.01313 12 O 0.03403 0.14865 0.04741 13 O -0.03902 0.00088 0.01963 14 O 0.00366 -0.01404 -0.34059 15 O -0.00212 -0.00812 0.48408 16 O -0.45408 0.00257 -0.66451 17 O 0.45557 0.00325 -0.66448 18 O -0.00012 -0.01917 0.00562 19 O 0.00218 -0.05419 -0.01860 20 O -0.02920 -0.00320 -0.02763 21 O 0.03171 -0.00819 -0.02913 22 O 0.05733 -0.01984 0.15100 23 O -0.00205 0.00000 -0.02731 24 O -0.02088 -0.01929 -0.02538 25 O 0.02393 -0.00993 -0.01665 26 O 0.15440 0.00589 0.99273 27 O 0.02157 -0.00104 -0.09000 28 O -0.02817 -0.05847 0.00062 29 O 0.00128 -0.00717 -0.40665 30 O 0.00169 -0.00187 0.49140 31 O -0.45591 -0.00236 -0.66647 32 O 0.45546 -0.00159 -0.66610 33 O -0.00170 -0.01128 -0.02921 34 O 0.00214 -0.04674 0.03772 35 O -0.03451 -0.00652 -0.02140 36 O 0.03447 -0.00417 -0.02806 37 O 0.02191 -0.04531 0.12204 38 O -0.00097 0.02190 -0.01194 39 O -0.02266 0.01908 -0.04985 40 O 0.01818 0.01962 -0.03890 41 O 0.02912 0.05637 -0.15171 42 O 0.03661 -0.02559 0.03451 43 O 0.00980 -0.01694 0.04048 44 O 0.00015 -0.00136 1.41014 45 O -0.00183 0.00288 1.40782 46 O -0.00012 -0.00155 1.40116 47 Ru 0.00037 -0.00632 1.64026 48 Ru -0.00138 -0.00364 -2.37183 49 Ru -0.00524 -0.01834 0.38861 50 Ru 0.00256 0.04087 -0.44768 51 Ru -0.00628 0.02810 0.10232 52 Ru -0.00814 -0.01363 -0.02996 53 Ru 0.02643 0.02337 -0.01798 54 Ru -0.00265 0.14281 0.33997 55 Ru -0.00085 0.00905 1.63505 56 Ru 0.00126 0.01639 -2.36260 57 Ru 0.00465 0.00392 0.40662 58 Ru -0.00226 0.06515 -0.42645 59 Ru 0.00949 -0.01284 0.08030 60 Ru 0.00273 0.00125 -0.03533 61 Ru 0.01833 0.00367 -0.06395 62 Ru 0.00020 0.00175 1.66748 63 Ru -0.00074 -0.01223 -2.36974 64 Ru -0.00597 0.00096 0.42080 65 Ru -0.00204 -0.03372 -0.46501 66 Ru 0.00207 -0.01127 0.09937 67 Ru -0.00508 -0.02086 -0.06938 68 Ru 0.00904 -0.01727 0.03010 69 O 0.01578 0.00913 0.02231 70 O 0.06596 -0.05709 -0.12120 71 O -0.00059 0.04243 -0.02352 72 O 0.05487 0.08750 0.08776 73 Ti 0.02177 0.16912 -0.12378 74 Ti 0.00880 -0.12152 0.12206 75 O -0.56491 -0.12919 -0.50553 76 H -0.03512 -0.03873 0.06571 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O ORu OTi O 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 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 3.196192 -0.005164 20.174974 ( 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 0.009659 -0.057592 23.309464 ( 0.0000, 0.0000, 0.0000) 9 O 3.194355 0.000428 22.707366 ( 0.0000, 0.0000, 0.0000) 10 O 1.241044 1.540571 21.383962 ( 0.0000, 0.0000, 0.0000) 11 O 5.151338 1.538642 21.376476 ( 0.0000, 0.0000, 0.0000) 12 O -0.004155 0.010354 25.866411 ( 0.0000, 0.0000, 0.0000) 13 O 4.440304 1.508165 24.597330 ( 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 3.198523 3.108392 20.178074 ( 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 -0.016186 2.997992 23.285668 ( 0.0000, 0.0000, 0.0000) 23 O 3.201994 3.095187 22.712531 ( 0.0000, 0.0000, 0.0000) 24 O 1.240304 4.667107 21.409747 ( 0.0000, 0.0000, 0.0000) 25 O 5.154280 4.670284 21.405103 ( 0.0000, 0.0000, 0.0000) 26 O -0.049101 3.126739 25.738803 ( 0.0000, 0.0000, 0.0000) 27 O 4.438690 4.658247 24.582703 ( 0.0000, 0.0000, 0.0000) 28 O 1.974206 4.638409 24.599078 ( 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 3.195829 6.212249 20.182389 ( 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 0.001759 6.223938 23.362075 ( 0.0000, 0.0000, 0.0000) 38 O 3.196140 6.214131 22.727566 ( 0.0000, 0.0000, 0.0000) 39 O 1.251537 7.753297 21.392106 ( 0.0000, 0.0000, 0.0000) 40 O 5.141307 7.752958 21.390487 ( 0.0000, 0.0000, 0.0000) 41 O -0.005643 6.257341 25.941135 ( 0.0000, 0.0000, 0.0000) 42 O 4.416012 7.778634 24.605743 ( 0.0000, 0.0000, 0.0000) 43 O 1.973395 7.777593 24.605246 ( 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 -0.002357 -0.015288 21.389361 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198458 1.545028 21.446947 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198685 -0.019179 24.866388 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007604 1.495595 24.518943 ( 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 -0.003276 3.101860 21.402513 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198904 4.658810 21.455399 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210056 3.093520 24.806032 ( 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 -0.000078 6.217253 21.379813 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.195252 7.770983 21.460731 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200203 6.208763 24.802404 ( 0.0000, 0.0000, 0.0000) 69 O 3.187767 6.193358 26.498428 ( 0.0000, 0.0000, 0.0000) 70 O 3.329761 3.110500 26.502976 ( 0.0000, 0.0000, 0.0000) 71 O 3.193377 -0.000335 26.559592 ( 0.0000, 0.0000, 0.0000) 72 O 1.961490 1.534622 24.618048 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001088 7.836732 24.887546 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006804 4.937690 24.713878 ( 0.0000, 0.0000, 0.0000) 75 O 0.652735 3.158632 27.064541 ( 0.0000, 0.0000, 0.0000) 76 H -0.132093 3.040433 27.639338 ( 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 13:38:57 -1.93 +inf -548.938194 3 1 iter: 2 13:39:54 -1.94 -2.36 -573.772094 4 1 iter: 3 13:40:51 -2.21 -1.43 -549.123292 4 1 iter: 4 13:41:48 -2.81 -2.41 -548.807893 3 1 iter: 5 13:42:45 -3.35 -2.73 -548.759946 3 1 iter: 6 13:43:42 -3.55 -2.94 -548.714179 3 1 iter: 7 13:44:39 -4.06 -3.16 -548.718484 3 1 iter: 8 13:45:36 -4.33 -3.10 -548.808687 3 1 iter: 9 13:46:33 -4.24 -2.68 -548.721781 3 1 iter: 10 13:47:30 -4.38 -3.28 -548.719830 3 1 iter: 11 13:48:27 -4.64 -3.52 -548.716044 3 1 iter: 12 13:49:24 -5.06 -3.70 -548.719890 2 1 iter: 13 13:50:20 -5.06 -3.67 -548.720007 3 1 iter: 14 13:51:17 -5.52 -3.52 -548.719331 2 1 iter: 15 13:52:14 -5.57 -3.74 -548.715223 3 1 iter: 16 13:53:11 -6.08 -3.74 -548.717571 2 1 iter: 17 13:54:08 -6.01 -4.00 -548.716242 2 1 iter: 18 13:55:05 -6.18 -4.24 -548.716475 2 1 iter: 19 13:56:01 -6.07 -3.95 -548.716398 2 1 iter: 20 13:56:58 -6.41 -4.36 -548.717073 2 1 iter: 21 13:57:55 -6.79 -4.45 -548.716702 2 1 iter: 22 13:58:52 -6.85 -4.58 -548.717408 2 1 iter: 23 13:59:49 -7.30 -4.30 -548.717059 2 1 iter: 24 14:00:46 -7.05 -4.47 -548.716478 2 1 iter: 25 14:01:43 -7.15 -4.27 -548.716865 2 1 iter: 26 14:02:39 -7.63 -4.68 -548.716824 2 1 Converged after 26 iterations. Dipole moment: (-55.730815, -42.111266, -0.178409) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +445.606065 Potential: -611.670532 External: +0.000000 XC: -407.251834 Entropy (-ST): -1.766372 Local: +25.482663 -------------------------- Free energy: -549.600010 Extrapolated: -548.716824 Dipole-layer corrected work functions: 5.686401, 6.227679 eV Fermi level: -5.95704 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.04640 0.47309 0 343 -6.03117 0.45153 0 344 -5.98054 0.37233 0 345 -5.91494 0.26418 1 342 -6.04519 0.47142 1 343 -6.03698 0.45990 1 344 -5.96063 0.33931 1 345 -5.93868 0.30282 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00361 -0.00007 -0.33850 1 O 0.00097 0.01221 0.50041 2 O -0.45973 0.00099 -0.65999 3 O 0.46260 0.00099 -0.65870 4 O -0.00945 -0.00988 -0.02586 5 O 0.01623 -0.04958 -0.02165 6 O -0.02354 0.00189 -0.02911 7 O 0.02490 0.00425 -0.02728 8 O 0.03914 0.25689 0.14087 9 O -0.00402 -0.02087 -0.02614 10 O 0.02341 -0.00463 0.03166 11 O -0.01785 -0.01104 0.03327 12 O 0.01894 0.03271 0.00011 13 O -0.04073 0.02673 0.04462 14 O 0.00401 -0.01931 -0.34145 15 O -0.00244 -0.00850 0.48267 16 O -0.45359 0.00245 -0.66474 17 O 0.45513 0.00328 -0.66469 18 O -0.00073 -0.01541 -0.00453 19 O 0.00099 -0.07491 -0.00153 20 O -0.02896 -0.00551 -0.02729 21 O 0.03129 -0.01093 -0.02905 22 O 0.06667 -0.01126 0.17204 23 O -0.00018 -0.00514 -0.03059 24 O -0.02911 -0.01287 0.01116 25 O 0.02197 -0.00647 0.01653 26 O 0.28124 -0.05882 0.93282 27 O 0.01997 0.00837 -0.09370 28 O -0.02672 -0.07789 0.02374 29 O 0.00043 -0.00915 -0.40513 30 O 0.00175 -0.00136 0.49019 31 O -0.45615 -0.00247 -0.66672 32 O 0.45576 -0.00168 -0.66641 33 O -0.00100 -0.01324 -0.03593 34 O 0.00108 -0.05226 0.01972 35 O -0.03558 -0.00649 -0.02081 36 O 0.03506 -0.00441 -0.02911 37 O 0.02076 -0.08403 0.15550 38 O -0.00127 0.01558 -0.01003 39 O -0.03887 0.01917 0.02360 40 O 0.03746 0.01930 0.04498 41 O 0.01464 0.02516 -0.10328 42 O 0.03891 -0.02050 0.03806 43 O 0.01462 -0.01217 0.03827 44 O 0.00021 -0.00071 1.40906 45 O -0.00192 0.00242 1.40649 46 O -0.00008 -0.00176 1.40034 47 Ru 0.00029 -0.00557 1.64003 48 Ru -0.00125 -0.00416 -2.37171 49 Ru -0.00660 -0.01854 0.38595 50 Ru 0.00272 0.03347 -0.43313 51 Ru -0.00627 0.03319 0.04450 52 Ru -0.00748 -0.01103 -0.03727 53 Ru 0.01237 0.02545 -0.04123 54 Ru -0.01986 0.13274 0.21182 55 Ru -0.00102 0.00842 1.63457 56 Ru 0.00128 0.01611 -2.36381 57 Ru 0.00526 0.00348 0.40897 58 Ru -0.00023 0.07582 -0.42552 59 Ru 0.01204 -0.02055 0.13079 60 Ru 0.00508 0.00206 -0.04144 61 Ru -0.00651 0.03636 -0.07342 62 Ru 0.00015 0.00195 1.66547 63 Ru -0.00106 -0.01125 -2.37085 64 Ru -0.00613 -0.00103 0.41184 65 Ru 0.00026 -0.02576 -0.45201 66 Ru 0.00100 -0.01537 0.08331 67 Ru -0.00708 -0.01429 -0.07717 68 Ru 0.00855 -0.01095 0.00503 69 O 0.01355 -0.00068 0.01376 70 O 0.04792 -0.05525 -0.08945 71 O 0.00002 0.04132 -0.03030 72 O 0.03464 0.09434 0.13791 73 Ti 0.02314 0.17438 -0.10070 74 Ti 0.00786 -0.03784 0.10281 75 O -0.65763 -0.12058 -0.63797 76 H 0.01614 -0.03027 0.10367 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O ORu OTi O O O O O Ru Ru O O ORu O O Ru Ru O ORu O ORu 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 3.195591 -0.005318 20.174528 ( 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 0.011566 -0.051496 23.321272 ( 0.0000, 0.0000, 0.0000) 9 O 3.193460 -0.001537 22.704677 ( 0.0000, 0.0000, 0.0000) 10 O 1.240922 1.538502 21.385251 ( 0.0000, 0.0000, 0.0000) 11 O 5.151249 1.536413 21.377205 ( 0.0000, 0.0000, 0.0000) 12 O -0.002930 0.021473 25.874878 ( 0.0000, 0.0000, 0.0000) 13 O 4.439900 1.506312 24.593192 ( 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 3.198496 3.107040 20.178721 ( 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 -0.013299 2.994251 23.291828 ( 0.0000, 0.0000, 0.0000) 23 O 3.201906 3.095221 22.711139 ( 0.0000, 0.0000, 0.0000) 24 O 1.239462 4.665802 21.406695 ( 0.0000, 0.0000, 0.0000) 25 O 5.155086 4.669438 21.402309 ( 0.0000, 0.0000, 0.0000) 26 O -0.069407 3.131376 25.772952 ( 0.0000, 0.0000, 0.0000) 27 O 4.441038 4.659708 24.575859 ( 0.0000, 0.0000, 0.0000) 28 O 1.973864 4.636030 24.598362 ( 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 3.195599 6.211313 20.180821 ( 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 0.003515 6.224443 23.360994 ( 0.0000, 0.0000, 0.0000) 38 O 3.195918 6.215382 22.726741 ( 0.0000, 0.0000, 0.0000) 39 O 1.251293 7.753874 21.387131 ( 0.0000, 0.0000, 0.0000) 40 O 5.141324 7.753797 21.386046 ( 0.0000, 0.0000, 0.0000) 41 O -0.004489 6.263098 25.930787 ( 0.0000, 0.0000, 0.0000) 42 O 4.417289 7.777257 24.607260 ( 0.0000, 0.0000, 0.0000) 43 O 1.974528 7.776382 24.607315 ( 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 -0.002721 -0.015024 21.393786 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198116 1.543695 21.445699 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200760 -0.019235 24.865612 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008776 1.505248 24.537570 ( 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 -0.003058 3.101138 21.404493 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199009 4.659031 21.453745 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211874 3.092100 24.799460 ( 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 0.000002 6.216841 21.381199 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194772 7.769520 21.457992 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201203 6.207315 24.803605 ( 0.0000, 0.0000, 0.0000) 69 O 3.188899 6.193944 26.499989 ( 0.0000, 0.0000, 0.0000) 70 O 3.342060 3.105671 26.495738 ( 0.0000, 0.0000, 0.0000) 71 O 3.193342 0.002358 26.559301 ( 0.0000, 0.0000, 0.0000) 72 O 1.964930 1.538154 24.619569 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000061 7.851149 24.879933 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007329 4.935569 24.718655 ( 0.0000, 0.0000, 0.0000) 75 O 0.645976 3.154515 27.094340 ( 0.0000, 0.0000, 0.0000) 76 H -0.143137 3.035459 27.661397 ( 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 14:04:51 -1.98 +inf -548.753616 3 1 iter: 2 14:05:48 -2.87 -3.08 -548.930944 3 1 iter: 3 14:06:46 -3.40 -2.47 -548.740112 3 1 iter: 4 14:07:42 -3.96 -2.90 -548.750212 3 1 iter: 5 14:08:39 -4.31 -3.30 -548.738443 3 1 iter: 6 14:09:36 -4.55 -3.34 -548.738956 3 1 iter: 7 14:10:33 -4.43 -3.35 -548.733921 3 1 iter: 8 14:11:30 -4.55 -3.30 -548.745565 3 1 iter: 9 14:12:27 -4.98 -3.34 -548.741191 2 1 iter: 10 14:13:24 -5.31 -3.75 -548.743827 2 1 iter: 11 14:14:21 -5.21 -3.48 -548.742617 3 1 iter: 12 14:15:18 -5.69 -3.63 -548.742556 2 1 iter: 13 14:16:15 -5.93 -3.82 -548.738492 3 1 iter: 14 14:17:12 -6.16 -3.89 -548.740912 3 1 iter: 15 14:18:09 -6.38 -4.01 -548.739681 2 1 iter: 16 14:19:06 -6.30 -4.32 -548.740138 2 1 iter: 17 14:20:03 -6.41 -4.25 -548.739006 2 1 iter: 18 14:21:00 -6.83 -4.07 -548.739882 2 1 iter: 19 14:21:57 -7.00 -4.63 -548.739932 2 1 iter: 20 14:22:54 -7.32 -4.50 -548.740164 2 1 iter: 21 14:23:51 -7.67 -4.68 -548.739762 2 1 Converged after 21 iterations. Dipole moment: (-55.002006, -43.484103, -0.179817) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +444.185122 Potential: -610.535948 External: +0.000000 XC: -406.988335 Entropy (-ST): -1.771104 Local: +25.484952 -------------------------- Free energy: -549.625314 Extrapolated: -548.739762 Dipole-layer corrected work functions: 5.686320, 6.231868 eV Fermi level: -5.95909 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.05143 0.47715 0 343 -6.03492 0.45399 0 344 -5.97720 0.36342 0 345 -5.91736 0.26477 1 342 -6.04599 0.46969 1 343 -6.03668 0.45653 1 344 -5.96240 0.33884 1 345 -5.94062 0.30263 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00362 0.00124 -0.33870 1 O 0.00128 0.01232 0.49811 2 O -0.46006 0.00140 -0.65954 3 O 0.46281 0.00116 -0.65817 4 O -0.00907 -0.01137 -0.03664 5 O 0.01628 -0.05062 0.02247 6 O -0.02490 0.00231 -0.03045 7 O 0.02606 0.00549 -0.02949 8 O 0.04295 0.23818 0.07859 9 O -0.00116 -0.01633 -0.02066 10 O 0.02882 0.00577 0.03979 11 O -0.02302 -0.00197 0.05458 12 O 0.02762 -0.00878 -0.00689 13 O -0.02598 0.04497 0.06612 14 O 0.00429 -0.02364 -0.34289 15 O -0.00273 -0.00871 0.48084 16 O -0.45329 0.00233 -0.66401 17 O 0.45490 0.00333 -0.66393 18 O -0.00164 -0.00882 -0.01709 19 O -0.00034 -0.09292 0.03060 20 O -0.02846 -0.00770 -0.02796 21 O 0.03057 -0.01349 -0.02992 22 O 0.06685 -0.00807 0.17391 23 O -0.00017 -0.01398 -0.03559 24 O -0.02113 -0.00766 0.04260 25 O 0.00884 -0.00499 0.04636 26 O 0.37855 -0.06294 0.80126 27 O 0.00124 0.02209 -0.07529 28 O -0.01694 -0.08415 0.03932 29 O -0.00039 -0.01115 -0.40482 30 O 0.00181 -0.00112 0.48790 31 O -0.45639 -0.00261 -0.66608 32 O 0.45599 -0.00180 -0.66578 33 O -0.00070 -0.01426 -0.04041 34 O 0.00008 -0.05558 0.01838 35 O -0.03615 -0.00649 -0.02102 36 O 0.03512 -0.00476 -0.03084 37 O 0.01816 -0.09579 0.13706 38 O -0.00290 0.00597 -0.01036 39 O -0.05738 0.02629 0.08763 40 O 0.05534 0.02471 0.11170 41 O 0.00545 0.05546 -0.06081 42 O 0.03459 -0.01478 0.03183 43 O 0.01838 -0.00767 0.02934 44 O 0.00025 -0.00001 1.40935 45 O -0.00200 0.00217 1.40659 46 O -0.00005 -0.00208 1.40101 47 Ru 0.00021 -0.00491 1.64050 48 Ru -0.00112 -0.00468 -2.37025 49 Ru -0.00807 -0.01879 0.37762 50 Ru 0.00312 0.02907 -0.41605 51 Ru -0.00304 0.03286 -0.00745 52 Ru -0.00495 -0.00841 -0.03907 53 Ru 0.00006 0.02351 -0.03970 54 Ru -0.02386 0.13099 0.09052 55 Ru -0.00119 0.00792 1.63459 56 Ru 0.00126 0.01602 -2.36365 57 Ru 0.00580 0.00318 0.40813 58 Ru 0.00160 0.08338 -0.41816 59 Ru 0.01206 -0.02248 0.15728 60 Ru 0.00582 0.00289 -0.04143 61 Ru -0.02243 0.06466 -0.03397 62 Ru 0.00013 0.00193 1.66409 63 Ru -0.00130 -0.01046 -2.37023 64 Ru -0.00633 -0.00351 0.39732 65 Ru 0.00250 -0.02019 -0.43591 66 Ru -0.00117 -0.01768 0.05876 67 Ru -0.00832 -0.00806 -0.06562 68 Ru 0.01162 -0.00536 -0.00283 69 O 0.01182 -0.01198 -0.01450 70 O -0.00483 -0.06352 -0.03572 71 O 0.00380 0.03709 -0.04900 72 O 0.00189 0.07720 0.16661 73 Ti 0.02486 0.11547 -0.04077 74 Ti 0.00230 0.03692 0.09784 75 O -0.67608 -0.10044 -0.69045 76 H 0.01939 -0.02539 0.19756 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O ORu OTi O O O O O Ru Ru O O ORu O O Ru Ru O ORu O ORu 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 3.194914 -0.005690 20.173488 ( 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 0.013771 -0.040465 23.333327 ( 0.0000, 0.0000, 0.0000) 9 O 3.192692 -0.003493 22.701945 ( 0.0000, 0.0000, 0.0000) 10 O 1.241403 1.536858 21.386950 ( 0.0000, 0.0000, 0.0000) 11 O 5.150684 1.534537 21.378724 ( 0.0000, 0.0000, 0.0000) 12 O -0.001189 0.032058 25.882054 ( 0.0000, 0.0000, 0.0000) 13 O 4.438977 1.505995 24.591386 ( 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 3.198447 3.105746 20.178944 ( 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 -0.009497 2.991026 23.300732 ( 0.0000, 0.0000, 0.0000) 23 O 3.201795 3.094979 22.709274 ( 0.0000, 0.0000, 0.0000) 24 O 1.238472 4.664532 21.404763 ( 0.0000, 0.0000, 0.0000) 25 O 5.155881 4.668585 21.400732 ( 0.0000, 0.0000, 0.0000) 26 O -0.090720 3.133950 25.806703 ( 0.0000, 0.0000, 0.0000) 27 O 4.443071 4.661320 24.568822 ( 0.0000, 0.0000, 0.0000) 28 O 1.973030 4.632629 24.598334 ( 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 3.195394 6.210280 20.178745 ( 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 0.005352 6.223316 23.362823 ( 0.0000, 0.0000, 0.0000) 38 O 3.195680 6.216610 22.725774 ( 0.0000, 0.0000, 0.0000) 39 O 1.249971 7.755010 21.384466 ( 0.0000, 0.0000, 0.0000) 40 O 5.142438 7.755137 21.384214 ( 0.0000, 0.0000, 0.0000) 41 O -0.003286 6.268862 25.920582 ( 0.0000, 0.0000, 0.0000) 42 O 4.419026 7.775751 24.609191 ( 0.0000, 0.0000, 0.0000) 43 O 1.975782 7.775163 24.609667 ( 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 -0.003075 -0.013988 21.398203 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197735 1.542406 21.443931 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202618 -0.018794 24.864156 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009116 1.516276 24.556548 ( 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 -0.002640 3.100176 21.408831 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199183 4.659265 21.451583 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.213092 3.091867 24.793440 ( 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 0.000050 6.216172 21.384271 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.194247 7.768090 21.454490 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202261 6.206129 24.804606 ( 0.0000, 0.0000, 0.0000) 69 O 3.190091 6.194276 26.501231 ( 0.0000, 0.0000, 0.0000) 70 O 3.351477 3.100089 26.489628 ( 0.0000, 0.0000, 0.0000) 71 O 3.193405 0.005320 26.558184 ( 0.0000, 0.0000, 0.0000) 72 O 1.968111 1.542799 24.623914 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001494 7.864155 24.871992 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007674 4.932513 24.725921 ( 0.0000, 0.0000, 0.0000) 75 O 0.638323 3.148386 27.114567 ( 0.0000, 0.0000, 0.0000) 76 H -0.150490 3.030971 27.680798 ( 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 14:26:02 -2.00 +inf -548.894337 3 1 iter: 2 14:26:59 -2.32 -2.64 -558.436960 4 1 iter: 3 14:27:55 -2.58 -1.61 -548.860457 4 1 iter: 4 14:28:52 -3.28 -2.64 -548.811800 3 1 iter: 5 14:29:49 -3.87 -2.97 -548.811591 3 1 iter: 6 14:30:46 -4.36 -2.87 -548.766813 3 1 iter: 7 14:31:42 -4.80 -3.13 -548.761465 2 1 iter: 8 14:32:39 -4.90 -3.13 -548.760153 2 1 iter: 9 14:33:36 -4.77 -3.40 -548.772955 2 1 iter: 10 14:34:32 -4.83 -3.10 -548.764511 3 1 iter: 11 14:35:29 -4.72 -3.33 -548.756817 3 1 iter: 12 14:36:26 -5.06 -3.45 -548.763019 2 1 iter: 13 14:37:23 -5.36 -3.51 -548.759233 2 1 iter: 14 14:38:20 -5.61 -3.84 -548.756603 3 1 iter: 15 14:39:17 -5.82 -3.80 -548.760731 3 1 iter: 16 14:40:14 -6.31 -3.92 -548.759600 2 1 iter: 17 14:41:10 -6.56 -4.20 -548.759546 2 1 iter: 18 14:42:07 -6.65 -4.17 -548.758838 2 1 iter: 19 14:43:04 -6.49 -4.30 -548.759974 2 1 iter: 20 14:44:01 -6.55 -4.02 -548.758721 2 1 iter: 21 14:44:58 -6.72 -4.36 -548.758549 2 1 iter: 22 14:45:54 -7.19 -4.54 -548.758745 2 1 iter: 23 14:46:51 -7.33 -4.52 -548.758700 2 1 iter: 24 14:47:48 -7.28 -4.79 -548.758547 2 1 iter: 25 14:48:45 -7.55 -4.72 -548.758830 2 1 Converged after 25 iterations. Dipole moment: (-54.390135, -45.290133, -0.177803) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +443.316745 Potential: -609.823333 External: +0.000000 XC: -406.862251 Entropy (-ST): -1.775437 Local: +25.497728 -------------------------- Free energy: -549.646549 Extrapolated: -548.758830 Dipole-layer corrected work functions: 5.686007, 6.225445 eV Fermi level: -5.95573 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.05188 0.48229 0 343 -6.03268 0.45562 0 344 -5.96817 0.35405 0 345 -5.91496 0.26631 1 342 -6.04183 0.46859 1 343 -6.02953 0.45105 1 344 -5.95902 0.33883 1 345 -5.93690 0.30205 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00362 0.00235 -0.33857 1 O 0.00163 0.01214 0.49510 2 O -0.45973 0.00152 -0.65952 3 O 0.46234 0.00104 -0.65806 4 O -0.00599 -0.01303 -0.04175 5 O 0.01553 -0.05071 0.06767 6 O -0.02545 0.00254 -0.03120 7 O 0.02642 0.00668 -0.03123 8 O 0.02669 0.18089 -0.04026 9 O 0.00277 -0.01102 -0.01332 10 O 0.02949 0.02194 0.03931 11 O -0.02842 0.01600 0.07331 12 O 0.01965 -0.07045 -0.02363 13 O 0.00549 0.05528 0.07415 14 O 0.00449 -0.02697 -0.34193 15 O -0.00297 -0.00892 0.47850 16 O -0.45247 0.00232 -0.66374 17 O 0.45420 0.00349 -0.66363 18 O -0.00196 -0.00006 -0.02808 19 O -0.00220 -0.10941 0.08115 20 O -0.02745 -0.00998 -0.02873 21 O 0.02936 -0.01616 -0.03104 22 O 0.04510 0.01719 0.09860 23 O -0.00130 -0.02581 -0.03859 24 O 0.00461 -0.00178 0.07570 25 O -0.00775 -0.00420 0.07680 26 O 0.42790 -0.03549 0.52830 27 O -0.02360 0.01134 -0.04265 28 O -0.00517 -0.07306 0.05129 29 O -0.00116 -0.01323 -0.40285 30 O 0.00188 -0.00076 0.48494 31 O -0.45594 -0.00262 -0.66579 32 O 0.45548 -0.00180 -0.66548 33 O -0.00085 -0.01117 -0.03846 34 O -0.00119 -0.05666 0.03795 35 O -0.03595 -0.00642 -0.02132 36 O 0.03446 -0.00511 -0.03276 37 O 0.01916 -0.08841 0.08023 38 O -0.00493 -0.00811 -0.00805 39 O -0.07145 0.02901 0.13435 40 O 0.05812 0.02352 0.15701 41 O 0.00794 0.09181 0.06182 42 O 0.01939 -0.00673 0.01684 43 O 0.02316 0.00025 0.01601 44 O 0.00027 0.00056 1.40950 45 O -0.00206 0.00191 1.40698 46 O -0.00000 -0.00209 1.40180 47 Ru 0.00013 -0.00449 1.64016 48 Ru -0.00099 -0.00544 -2.36807 49 Ru -0.00957 -0.01939 0.36472 50 Ru 0.00361 0.02886 -0.39379 51 Ru 0.00095 0.03433 -0.03967 52 Ru -0.00099 -0.00382 -0.03280 53 Ru -0.00939 0.01547 -0.03546 54 Ru -0.02051 0.12275 -0.00301 55 Ru -0.00136 0.00730 1.63364 56 Ru 0.00116 0.01592 -2.36235 57 Ru 0.00622 0.00286 0.40528 58 Ru 0.00307 0.08801 -0.40288 59 Ru 0.01004 -0.01852 0.16203 60 Ru 0.00440 0.00020 -0.03178 61 Ru -0.03097 0.07826 0.03073 62 Ru 0.00015 0.00210 1.66182 63 Ru -0.00148 -0.00939 -2.36868 64 Ru -0.00644 -0.00616 0.37874 65 Ru 0.00453 -0.01753 -0.41624 66 Ru -0.00373 -0.01783 0.03279 67 Ru -0.00923 -0.00444 -0.03555 68 Ru 0.01361 0.00314 -0.01195 69 O 0.00948 -0.02526 -0.03825 70 O 0.04355 -0.05858 -0.03942 71 O 0.01070 0.02867 -0.05517 72 O -0.04963 0.03880 0.18700 73 Ti 0.02413 0.04179 0.07202 74 Ti -0.00642 0.08853 0.08596 75 O -0.62104 -0.07835 -0.67318 76 H 0.04296 -0.03312 0.26232 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O ORu OTi O O O O O Ru Ru O O ORu O O Ru Ru O ORu O ORu 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 3.194440 -0.006322 20.171887 ( 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 0.015184 -0.025535 23.339518 ( 0.0000, 0.0000, 0.0000) 9 O 3.192518 -0.004594 22.700339 ( 0.0000, 0.0000, 0.0000) 10 O 1.242728 1.536851 21.388524 ( 0.0000, 0.0000, 0.0000) 11 O 5.149448 1.534324 21.381035 ( 0.0000, 0.0000, 0.0000) 12 O 0.000379 0.036503 25.883403 ( 0.0000, 0.0000, 0.0000) 13 O 4.437781 1.508526 24.594482 ( 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 3.198390 3.105146 20.178318 ( 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 -0.006045 2.990672 23.309380 ( 0.0000, 0.0000, 0.0000) 23 O 3.201668 3.094259 22.707347 ( 0.0000, 0.0000, 0.0000) 24 O 1.237975 4.663881 21.405820 ( 0.0000, 0.0000, 0.0000) 25 O 5.156283 4.668071 21.402152 ( 0.0000, 0.0000, 0.0000) 26 O -0.104485 3.132116 25.823973 ( 0.0000, 0.0000, 0.0000) 27 O 4.443541 4.661945 24.564667 ( 0.0000, 0.0000, 0.0000) 28 O 1.971630 4.629068 24.599565 ( 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 3.195312 6.209594 20.176724 ( 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 0.006647 6.219901 23.368738 ( 0.0000, 0.0000, 0.0000) 38 O 3.195507 6.217184 22.725017 ( 0.0000, 0.0000, 0.0000) 39 O 1.247268 7.756607 21.386900 ( 0.0000, 0.0000, 0.0000) 40 O 5.144819 7.756693 21.387623 ( 0.0000, 0.0000, 0.0000) 41 O -0.002230 6.272222 25.916778 ( 0.0000, 0.0000, 0.0000) 42 O 4.420684 7.774686 24.610917 ( 0.0000, 0.0000, 0.0000) 43 O 1.976755 7.774521 24.611485 ( 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 -0.003252 -0.011873 21.401190 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197467 1.541793 21.442087 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203337 -0.017705 24.862053 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007879 1.525019 24.568777 ( 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 -0.002056 3.099286 21.415402 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199373 4.659344 21.449566 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.212814 3.093674 24.791496 ( 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 0.000010 6.215340 21.389244 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193863 7.767266 21.451372 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202945 6.206001 24.804770 ( 0.0000, 0.0000, 0.0000) 69 O 3.190875 6.193947 26.501477 ( 0.0000, 0.0000, 0.0000) 70 O 3.353807 3.095804 26.486786 ( 0.0000, 0.0000, 0.0000) 71 O 3.193690 0.007457 26.556267 ( 0.0000, 0.0000, 0.0000) 72 O 1.969053 1.547173 24.631666 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002807 7.868877 24.867934 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007486 4.928547 24.734560 ( 0.0000, 0.0000, 0.0000) 75 O 0.632196 3.141053 27.107879 ( 0.0000, 0.0000, 0.0000) 76 H -0.147219 3.029027 27.686211 ( 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 14:50:57 -2.30 +inf -548.907701 3 1 iter: 2 14:51:53 -2.50 -2.68 -554.672897 4 1 iter: 3 14:52:50 -2.74 -1.69 -548.955648 4 1 iter: 4 14:53:47 -3.33 -2.48 -548.836933 3 1 iter: 5 14:54:44 -3.87 -2.79 -548.809165 3 1 iter: 6 14:55:40 -4.50 -3.05 -548.778275 3 1 iter: 7 14:56:37 -4.70 -3.27 -548.774676 3 1 iter: 8 14:57:34 -5.03 -3.07 -548.781639 3 1 iter: 9 14:58:31 -4.84 -3.47 -548.776712 3 1 iter: 10 14:59:28 -4.79 -3.54 -548.780348 3 1 iter: 11 15:00:24 -4.92 -3.45 -548.783848 3 1 iter: 12 15:01:21 -5.31 -3.29 -548.777600 2 1 iter: 13 15:02:17 -5.68 -3.84 -548.777072 2 1 iter: 14 15:03:14 -5.81 -3.93 -548.777471 2 1 iter: 15 15:04:11 -5.69 -4.06 -548.775790 2 1 iter: 16 15:05:08 -5.99 -4.01 -548.777469 3 1 iter: 17 15:06:04 -6.11 -3.98 -548.781028 2 1 iter: 18 15:07:01 -6.01 -3.51 -548.776471 2 1 iter: 19 15:07:58 -6.34 -4.27 -548.776990 2 1 iter: 20 15:08:54 -6.50 -4.37 -548.776887 2 1 iter: 21 15:09:51 -6.63 -4.46 -548.776464 2 1 iter: 22 15:10:48 -7.04 -4.55 -548.776842 2 1 iter: 23 15:11:45 -7.03 -4.50 -548.777509 2 1 iter: 24 15:12:42 -7.01 -4.02 -548.776138 2 1 iter: 25 15:13:38 -7.08 -4.52 -548.776493 2 1 iter: 26 15:14:35 -7.22 -4.66 -548.776428 2 1 iter: 27 15:15:32 -7.36 -4.86 -548.776316 2 1 iter: 28 15:16:28 -7.37 -4.80 -548.776635 2 1 iter: 29 15:17:25 -7.50 -4.75 -548.777060 2 1 Converged after 29 iterations. Dipole moment: (-54.181192, -47.096660, -0.170746) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +443.786059 Potential: -610.134394 External: +0.000000 XC: -407.044829 Entropy (-ST): -1.777415 Local: +25.504812 -------------------------- Free energy: -549.665767 Extrapolated: -548.777060 Dipole-layer corrected work functions: 5.684471, 6.202499 eV Fermi level: -5.94348 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.04200 0.48542 0 343 -6.02147 0.45709 0 344 -5.95230 0.34802 0 345 -5.90405 0.26844 1 342 -6.03010 0.46930 1 343 -6.01441 0.44682 1 344 -5.94733 0.33974 1 345 -5.92427 0.30141 Gap: 0.021 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00367 0.00292 -0.33901 1 O 0.00183 0.01213 0.49216 2 O -0.45902 0.00140 -0.65837 3 O 0.46156 0.00079 -0.65688 4 O -0.00051 -0.01068 -0.03292 5 O 0.01445 -0.04826 0.09919 6 O -0.02430 0.00230 -0.03152 7 O 0.02526 0.00711 -0.03227 8 O 0.01468 0.04378 -0.11788 9 O 0.00275 -0.00069 -0.00478 10 O 0.01965 0.02700 0.02978 11 O -0.02497 0.02777 0.07688 12 O 0.01063 -0.10540 -0.00451 13 O 0.03191 0.04057 0.03803 14 O 0.00453 -0.02686 -0.33985 15 O -0.00304 -0.00911 0.47651 16 O -0.45179 0.00218 -0.66251 17 O 0.45369 0.00348 -0.66238 18 O -0.00110 0.00372 -0.02740 19 O -0.00385 -0.11590 0.14075 20 O -0.02616 -0.01134 -0.02998 21 O 0.02795 -0.01776 -0.03263 22 O 0.01330 0.04915 0.00214 23 O -0.00393 -0.03678 -0.03069 24 O 0.02226 0.00273 0.08279 25 O -0.01196 -0.00332 0.08928 26 O 0.28029 -0.00824 0.31383 27 O -0.02875 0.00285 -0.02067 28 O -0.00157 -0.04420 0.05759 29 O -0.00152 -0.01549 -0.40104 30 O 0.00193 -0.00079 0.48175 31 O -0.45514 -0.00242 -0.66458 32 O 0.45456 -0.00156 -0.66421 33 O -0.00158 -0.00462 -0.02796 34 O -0.00235 -0.05448 0.08307 35 O -0.03436 -0.00619 -0.02191 36 O 0.03266 -0.00521 -0.03439 37 O 0.03612 -0.06687 0.00294 38 O -0.00809 -0.01652 -0.00720 39 O -0.06480 0.01350 0.12987 40 O 0.04302 0.00645 0.14512 41 O 0.01012 0.10949 0.13674 42 O 0.00295 0.00673 -0.00104 43 O 0.02344 0.00851 0.00109 44 O 0.00026 0.00106 1.41429 45 O -0.00212 0.00203 1.41235 46 O 0.00005 -0.00221 1.40717 47 Ru 0.00008 -0.00432 1.64158 48 Ru -0.00093 -0.00586 -2.35983 49 Ru -0.01059 -0.02047 0.35036 50 Ru 0.00397 0.03499 -0.37461 51 Ru 0.00103 0.03509 -0.03640 52 Ru 0.00420 0.00248 -0.01842 53 Ru -0.01016 0.01044 -0.02757 54 Ru -0.01267 0.04474 -0.10705 55 Ru -0.00145 0.00697 1.63489 56 Ru 0.00100 0.01587 -2.35451 57 Ru 0.00631 0.00276 0.39962 58 Ru 0.00352 0.08519 -0.38118 59 Ru 0.00513 -0.00316 0.12352 60 Ru 0.00250 -0.00619 -0.01139 61 Ru -0.03314 0.06099 0.04495 62 Ru 0.00023 0.00196 1.66243 63 Ru -0.00151 -0.00878 -2.36016 64 Ru -0.00647 -0.00790 0.36153 65 Ru 0.00541 -0.02061 -0.39842 66 Ru -0.00523 -0.01340 0.00059 67 Ru -0.00965 -0.00199 0.00886 68 Ru 0.01321 0.01390 -0.03091 69 O 0.00818 -0.03485 -0.04165 70 O 0.05183 -0.02839 0.00180 71 O 0.01686 0.01684 -0.04136 72 O -0.08667 0.03464 0.16132 73 Ti 0.01711 0.01335 0.11468 74 Ti -0.01167 0.12957 0.05361 75 O -0.46410 -0.06235 -0.41258 76 H 0.02737 -0.03809 0.32199 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O ORu OTi O O O O O Ru Ru O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O 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 3.194008 -0.007145 20.169757 ( 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 0.016739 -0.010403 23.343003 ( 0.0000, 0.0000, 0.0000) 9 O 3.192416 -0.005581 22.698752 ( 0.0000, 0.0000, 0.0000) 10 O 1.244381 1.537431 21.390528 ( 0.0000, 0.0000, 0.0000) 11 O 5.147752 1.534775 21.384745 ( 0.0000, 0.0000, 0.0000) 12 O 0.002082 0.038681 25.884561 ( 0.0000, 0.0000, 0.0000) 13 O 4.437252 1.511869 24.598292 ( 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 3.198324 3.104654 20.177192 ( 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 -0.002571 2.991662 23.317532 ( 0.0000, 0.0000, 0.0000) 23 O 3.201441 3.092775 22.704933 ( 0.0000, 0.0000, 0.0000) 24 O 1.237998 4.663331 21.408502 ( 0.0000, 0.0000, 0.0000) 25 O 5.156477 4.667516 21.405388 ( 0.0000, 0.0000, 0.0000) 26 O -0.118991 3.129914 25.840266 ( 0.0000, 0.0000, 0.0000) 27 O 4.443483 4.662469 24.560401 ( 0.0000, 0.0000, 0.0000) 28 O 1.970063 4.624913 24.601942 ( 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 3.195203 6.208900 20.174282 ( 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 0.008738 6.215289 23.374543 ( 0.0000, 0.0000, 0.0000) 38 O 3.195170 6.217400 22.724136 ( 0.0000, 0.0000, 0.0000) 39 O 1.243399 7.758336 21.391760 ( 0.0000, 0.0000, 0.0000) 40 O 5.147912 7.758237 21.393681 ( 0.0000, 0.0000, 0.0000) 41 O -0.000950 6.277365 25.916121 ( 0.0000, 0.0000, 0.0000) 42 O 4.422304 7.773847 24.612523 ( 0.0000, 0.0000, 0.0000) 43 O 1.978123 7.774108 24.613226 ( 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 -0.003421 -0.008988 21.403765 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197316 1.541310 21.440011 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203856 -0.016395 24.859389 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006275 1.533674 24.578157 ( 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 -0.001402 3.098485 21.423974 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199595 4.659241 21.447501 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211893 3.096428 24.790387 ( 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 -0.000135 6.214293 21.394298 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.193315 7.766440 21.448728 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203836 6.206322 24.804124 ( 0.0000, 0.0000, 0.0000) 69 O 3.191787 6.192905 26.501054 ( 0.0000, 0.0000, 0.0000) 70 O 3.356552 3.091326 26.484651 ( 0.0000, 0.0000, 0.0000) 71 O 3.194332 0.009783 26.553750 ( 0.0000, 0.0000, 0.0000) 72 O 1.968162 1.552359 24.642323 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004365 7.873277 24.866042 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007001 4.926986 24.744052 ( 0.0000, 0.0000, 0.0000) 75 O 0.623253 3.132424 27.098765 ( 0.0000, 0.0000, 0.0000) 76 H -0.142510 3.026519 27.696759 ( 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 15:19:38 -2.25 +inf -549.905974 3 1 iter: 2 15:20:35 -1.24 -2.03 -655.226062 35 1 iter: 3 15:21:32 -1.71 -1.15 -555.223327 35 1 iter: 4 15:22:28 -1.99 -1.76 -549.366987 4 1 iter: 5 15:23:25 -2.60 -2.40 -549.170571 4 1 iter: 6 15:24:22 -2.92 -2.40 -548.939578 3 1 iter: 7 15:25:19 -2.84 -2.68 -548.927297 3 1 iter: 8 15:26:15 -3.58 -2.42 -548.803202 3 1 iter: 9 15:27:12 -4.10 -3.17 -548.795996 3 1 iter: 10 15:28:09 -4.20 -3.39 -548.785469 3 1 iter: 11 15:29:06 -4.30 -3.19 -548.784743 2 1 iter: 12 15:30:02 -4.45 -3.50 -548.807386 3 1 iter: 13 15:30:59 -4.95 -3.12 -548.798344 3 1 iter: 14 15:31:56 -4.99 -3.32 -548.792900 2 1 iter: 15 15:32:53 -5.12 -3.69 -548.798524 3 1 iter: 16 15:33:50 -5.04 -3.21 -548.786933 2 1 iter: 17 15:34:47 -5.67 -3.68 -548.789539 3 1 iter: 18 15:35:44 -5.69 -3.98 -548.789048 2 1 iter: 19 15:36:40 -5.81 -4.19 -548.788506 2 1 iter: 20 15:37:37 -6.20 -4.17 -548.789377 2 1 iter: 21 15:38:34 -6.41 -4.32 -548.789763 2 1 iter: 22 15:39:31 -6.68 -3.93 -548.788934 2 1 iter: 23 15:40:28 -6.75 -4.34 -548.789087 2 1 iter: 24 15:41:24 -6.63 -4.43 -548.789564 2 1 iter: 25 15:42:21 -6.76 -4.40 -548.788952 2 1 iter: 26 15:43:18 -7.28 -4.79 -548.789260 2 1 iter: 27 15:44:15 -7.29 -4.83 -548.789166 2 1 iter: 28 15:45:17 -7.45 -4.76 -548.789167 2 1 Converged after 28 iterations. Dipole moment: (-54.066138, -48.795088, -0.160507) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +444.346373 Potential: -610.507328 External: +0.000000 XC: -407.254601 Entropy (-ST): -1.779278 Local: +25.516029 -------------------------- Free energy: -549.678806 Extrapolated: -548.789167 Dipole-layer corrected work functions: 5.686483, 6.173446 eV Fermi level: -5.92996 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.03183 0.48980 0 343 -6.00711 0.45589 0 344 -5.93705 0.34514 0 345 -5.89216 0.27107 1 342 -6.01595 0.46842 1 343 -5.99959 0.44490 1 344 -5.93279 0.33804 1 345 -5.91050 0.30099 Gap: 0.020 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00371 0.00323 -0.34282 1 O 0.00207 0.01182 0.48841 2 O -0.45919 0.00111 -0.66092 3 O 0.46164 0.00033 -0.65939 4 O 0.00710 -0.00882 -0.01262 5 O 0.01294 -0.04455 0.12689 6 O -0.02265 0.00174 -0.03480 7 O 0.02364 0.00722 -0.03650 8 O 0.04956 -0.04725 -0.12501 9 O 0.00047 0.01510 0.01417 10 O 0.00897 0.02725 0.01101 11 O -0.01683 0.03538 0.06108 12 O 0.00201 -0.11437 0.00570 13 O 0.04665 0.01649 0.00146 14 O 0.00445 -0.02571 -0.34128 15 O -0.00315 -0.00917 0.47402 16 O -0.45205 0.00235 -0.66501 17 O 0.45415 0.00384 -0.66487 18 O 0.00067 0.00665 -0.02604 19 O -0.00606 -0.11768 0.20555 20 O -0.02440 -0.01226 -0.03455 21 O 0.02609 -0.01911 -0.03760 22 O -0.00572 0.08321 -0.02141 23 O -0.01128 -0.04561 -0.01303 24 O 0.03559 0.00806 0.07003 25 O -0.01597 0.00202 0.08238 26 O 0.15593 0.01904 -0.02881 27 O -0.01803 -0.00145 0.00763 28 O -0.01985 -0.01478 0.07029 29 O -0.00187 -0.01701 -0.40360 30 O 0.00205 -0.00082 0.47765 31 O -0.45511 -0.00235 -0.66716 32 O 0.45441 -0.00145 -0.66671 33 O -0.00125 0.00547 -0.00986 34 O -0.00450 -0.05208 0.12959 35 O -0.03201 -0.00620 -0.02557 36 O 0.03013 -0.00546 -0.03912 37 O 0.02381 -0.04338 -0.03778 38 O -0.01129 -0.02390 0.00294 39 O -0.03452 -0.01176 0.10066 40 O 0.03022 -0.01957 0.11231 41 O 0.01070 0.08990 0.19158 42 O -0.00097 0.02168 -0.01243 43 O 0.01647 0.01744 -0.00956 44 O 0.00024 0.00111 1.40755 45 O -0.00223 0.00253 1.40649 46 O 0.00016 -0.00220 1.40112 47 Ru 0.00002 -0.00470 1.64018 48 Ru -0.00078 -0.00653 -2.37250 49 Ru -0.01171 -0.02271 0.32641 50 Ru 0.00453 0.04476 -0.36038 51 Ru -0.00278 0.02496 -0.03207 52 Ru 0.00814 0.00628 -0.00795 53 Ru -0.00686 0.01242 -0.03083 54 Ru -0.00708 -0.06989 -0.18733 55 Ru -0.00156 0.00710 1.63362 56 Ru 0.00077 0.01618 -2.36797 57 Ru 0.00628 0.00323 0.38401 58 Ru 0.00415 0.07732 -0.36239 59 Ru 0.00113 0.01547 0.04261 60 Ru 0.00131 -0.01280 0.00396 61 Ru -0.02461 0.02632 0.04414 62 Ru 0.00030 0.00190 1.66049 63 Ru -0.00153 -0.00823 -2.37323 64 Ru -0.00662 -0.00930 0.33581 65 Ru 0.00659 -0.02372 -0.38619 66 Ru -0.00364 -0.01086 -0.02658 67 Ru -0.01117 0.00053 0.04254 68 Ru 0.00800 0.02367 -0.06115 69 O 0.00935 -0.04331 -0.03265 70 O 0.04756 0.00811 0.05903 71 O 0.02489 0.00471 -0.00979 72 O -0.10199 0.04065 0.08658 73 Ti 0.00810 -0.01277 0.12276 74 Ti -0.01403 0.16332 0.00014 75 O -0.28749 -0.04846 -0.02097 76 H 0.03818 -0.03976 0.31317 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O ORu OTi O O O O O Ru Ru O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O 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 3.194059 -0.007575 20.168819 ( 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 0.017955 -0.006673 23.340363 ( 0.0000, 0.0000, 0.0000) 9 O 3.192519 -0.005394 22.698831 ( 0.0000, 0.0000, 0.0000) 10 O 1.245168 1.538421 21.391285 ( 0.0000, 0.0000, 0.0000) 11 O 5.146861 1.535865 21.387051 ( 0.0000, 0.0000, 0.0000) 12 O 0.002522 0.035593 25.883733 ( 0.0000, 0.0000, 0.0000) 13 O 4.437886 1.513616 24.600323 ( 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 3.198314 3.104782 20.176236 ( 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 -0.001807 2.994010 23.319341 ( 0.0000, 0.0000, 0.0000) 23 O 3.201183 3.091453 22.704035 ( 0.0000, 0.0000, 0.0000) 24 O 1.238694 4.663466 21.411170 ( 0.0000, 0.0000, 0.0000) 25 O 5.156177 4.667489 21.408416 ( 0.0000, 0.0000, 0.0000) 26 O -0.120035 3.128672 25.838684 ( 0.0000, 0.0000, 0.0000) 27 O 4.442840 4.662410 24.559956 ( 0.0000, 0.0000, 0.0000) 28 O 1.969180 4.623411 24.604179 ( 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 3.195178 6.208874 20.173444 ( 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 0.009618 6.212683 23.376290 ( 0.0000, 0.0000, 0.0000) 38 O 3.194888 6.216878 22.724008 ( 0.0000, 0.0000, 0.0000) 39 O 1.241436 7.758654 21.396030 ( 0.0000, 0.0000, 0.0000) 40 O 5.149569 7.758312 21.398537 ( 0.0000, 0.0000, 0.0000) 41 O -0.000494 6.279837 25.920719 ( 0.0000, 0.0000, 0.0000) 42 O 4.422711 7.774116 24.612692 ( 0.0000, 0.0000, 0.0000) 43 O 1.978745 7.774438 24.613404 ( 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 -0.003486 -0.007561 21.403374 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197446 1.541439 21.439282 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203606 -0.015692 24.857942 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005349 1.534072 24.575301 ( 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 -0.001171 3.098542 21.427632 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199691 4.658954 21.447033 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210862 3.098124 24.791542 ( 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 -0.000261 6.213775 21.395404 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192988 7.766373 21.448834 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204148 6.207068 24.802609 ( 0.0000, 0.0000, 0.0000) 69 O 3.192112 6.191685 26.500129 ( 0.0000, 0.0000, 0.0000) 70 O 3.356644 3.090619 26.485898 ( 0.0000, 0.0000, 0.0000) 71 O 3.194991 0.010328 26.552726 ( 0.0000, 0.0000, 0.0000) 72 O 1.965583 1.554443 24.647548 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004908 7.872821 24.868635 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006515 4.929985 24.746471 ( 0.0000, 0.0000, 0.0000) 75 O 0.617392 3.129144 27.092642 ( 0.0000, 0.0000, 0.0000) 76 H -0.138486 3.025627 27.703285 ( 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 15:47:30 -2.98 +inf -549.002441 3 1 iter: 2 15:48:27 -2.26 -2.50 -568.384140 3 1 iter: 3 15:49:23 -2.46 -1.50 -548.873933 4 1 iter: 4 15:50:20 -3.08 -2.78 -548.821045 3 1 iter: 5 15:51:17 -3.76 -3.13 -548.812409 3 1 iter: 6 15:52:14 -4.35 -3.38 -548.800825 3 1 iter: 7 15:53:10 -4.80 -3.47 -548.799393 2 1 iter: 8 15:54:07 -4.82 -3.36 -548.800051 2 1 iter: 9 15:55:04 -5.08 -3.69 -548.799890 2 1 iter: 10 15:56:00 -5.15 -3.82 -548.802268 2 1 iter: 11 15:56:57 -5.37 -3.60 -548.795200 3 1 iter: 12 15:57:54 -5.38 -3.64 -548.798818 3 1 iter: 13 15:58:50 -5.64 -4.11 -548.797516 2 1 iter: 14 15:59:47 -5.97 -3.79 -548.799640 2 1 iter: 15 16:00:44 -6.17 -3.96 -548.799541 2 1 iter: 16 16:01:40 -6.05 -4.28 -548.800164 2 1 iter: 17 16:02:37 -6.67 -4.18 -548.798614 2 1 iter: 18 16:03:34 -6.73 -4.30 -548.799383 2 1 iter: 19 16:04:31 -6.74 -4.56 -548.798734 2 1 iter: 20 16:05:27 -7.13 -4.52 -548.799215 2 1 iter: 21 16:06:24 -7.28 -4.51 -548.798857 2 1 iter: 22 16:07:20 -7.61 -4.70 -548.799242 2 1 Converged after 22 iterations. Dipole moment: (-54.269519, -49.053057, -0.159244) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +444.730999 Potential: -610.802660 External: +0.000000 XC: -407.361836 Entropy (-ST): -1.776816 Local: +25.522663 -------------------------- Free energy: -549.687650 Extrapolated: -548.799242 Dipole-layer corrected work functions: 5.685543, 6.168675 eV Fermi level: -5.92711 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.02866 0.48939 0 343 -6.00468 0.45650 0 344 -5.93491 0.34633 0 345 -5.88949 0.27136 1 342 -6.01394 0.46960 1 343 -5.99790 0.44663 1 344 -5.93032 0.33868 1 345 -5.90798 0.30154 Gap: 0.019 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00374 0.00320 -0.34256 1 O 0.00202 0.01212 0.48801 2 O -0.45938 0.00102 -0.65954 3 O 0.46181 0.00021 -0.65800 4 O 0.01000 -0.00836 0.00453 5 O 0.01106 -0.04166 0.12627 6 O -0.02189 0.00122 -0.03498 7 O 0.02292 0.00679 -0.03704 8 O 0.05327 -0.06019 -0.09806 9 O -0.00388 0.02248 0.02248 10 O 0.00086 0.02112 -0.00222 11 O -0.00796 0.03100 0.03890 12 O -0.00314 -0.06733 0.02456 13 O 0.03059 0.00357 -0.01921 14 O 0.00434 -0.02420 -0.34022 15 O -0.00311 -0.00933 0.47394 16 O -0.45239 0.00231 -0.66375 17 O 0.45455 0.00387 -0.66364 18 O 0.00237 0.00605 -0.01958 19 O -0.00689 -0.11331 0.22578 20 O -0.02401 -0.01198 -0.03549 21 O 0.02567 -0.01911 -0.03878 22 O -0.00439 0.09932 -0.00606 23 O -0.01520 -0.04278 -0.00256 24 O 0.03555 0.00790 0.04489 25 O -0.01677 0.00355 0.05612 26 O 0.07601 0.02452 -0.06017 27 O -0.00827 0.00067 0.00701 28 O -0.02438 0.00794 0.06261 29 O -0.00181 -0.01726 -0.40324 30 O 0.00209 -0.00114 0.47753 31 O -0.45514 -0.00226 -0.66596 32 O 0.45443 -0.00135 -0.66548 33 O -0.00052 0.00916 0.00723 34 O -0.00570 -0.05141 0.14678 35 O -0.03096 -0.00617 -0.02621 36 O 0.02924 -0.00534 -0.03984 37 O 0.01125 -0.02750 -0.04169 38 O -0.01195 -0.02307 0.00499 39 O -0.01085 -0.01500 0.06689 40 O 0.01230 -0.02078 0.07706 41 O 0.01052 0.06186 0.19319 42 O 0.00047 0.03031 -0.02349 43 O 0.01040 0.02319 -0.02013 44 O 0.00021 0.00141 1.41062 45 O -0.00233 0.00273 1.40989 46 O 0.00022 -0.00243 1.40442 47 Ru -0.00001 -0.00467 1.64239 48 Ru -0.00070 -0.00646 -2.36736 49 Ru -0.01171 -0.02442 0.32153 50 Ru 0.00496 0.05189 -0.35708 51 Ru -0.00322 0.01120 -0.01141 52 Ru 0.00559 0.00451 -0.00181 53 Ru -0.00240 0.01722 0.00469 54 Ru -0.00239 -0.08217 -0.12906 55 Ru -0.00160 0.00727 1.63625 56 Ru 0.00073 0.01616 -2.36292 57 Ru 0.00599 0.00372 0.37868 58 Ru 0.00414 0.06979 -0.35503 59 Ru 0.00049 0.02532 -0.00621 60 Ru 0.00104 -0.01501 0.01095 61 Ru -0.01294 0.00756 0.06986 62 Ru 0.00033 0.00158 1.66321 63 Ru -0.00153 -0.00824 -2.36755 64 Ru -0.00667 -0.00907 0.33149 65 Ru 0.00667 -0.02612 -0.38469 66 Ru 0.00065 -0.00711 -0.01937 67 Ru -0.00916 0.00177 0.04615 68 Ru 0.00096 0.02146 -0.02470 69 O 0.01133 -0.04217 -0.04852 70 O 0.04774 0.01328 0.04176 71 O 0.02569 0.00097 -0.01575 72 O -0.06053 0.03612 0.06298 73 Ti 0.00369 -0.01434 0.08411 74 Ti -0.01156 0.12578 0.01076 75 O -0.13711 -0.02403 0.08650 76 H -0.01516 -0.04532 0.25792 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi O O ORu OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O 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 3.194309 -0.008473 20.167467 ( 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 0.021710 -0.003118 23.335089 ( 0.0000, 0.0000, 0.0000) 9 O 3.192348 -0.004846 22.699118 ( 0.0000, 0.0000, 0.0000) 10 O 1.246260 1.540095 21.392689 ( 0.0000, 0.0000, 0.0000) 11 O 5.145351 1.537900 21.391881 ( 0.0000, 0.0000, 0.0000) 12 O 0.003229 0.030705 25.885255 ( 0.0000, 0.0000, 0.0000) 13 O 4.439819 1.515710 24.601526 ( 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 3.198361 3.104911 20.174331 ( 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 -0.000316 2.999589 23.322710 ( 0.0000, 0.0000, 0.0000) 23 O 3.200345 3.088217 22.702346 ( 0.0000, 0.0000, 0.0000) 24 O 1.240662 4.663661 21.415959 ( 0.0000, 0.0000, 0.0000) 25 O 5.155260 4.667399 21.414012 ( 0.0000, 0.0000, 0.0000) 26 O -0.122833 3.128922 25.839874 ( 0.0000, 0.0000, 0.0000) 27 O 4.442017 4.662786 24.558109 ( 0.0000, 0.0000, 0.0000) 28 O 1.967378 4.620949 24.609267 ( 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 3.195076 6.208884 20.172159 ( 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 0.011532 6.208168 23.376641 ( 0.0000, 0.0000, 0.0000) 38 O 3.194052 6.215566 22.723829 ( 0.0000, 0.0000, 0.0000) 39 O 1.238165 7.758811 21.403576 ( 0.0000, 0.0000, 0.0000) 40 O 5.152298 7.757988 21.407401 ( 0.0000, 0.0000, 0.0000) 41 O 0.000588 6.286875 25.931714 ( 0.0000, 0.0000, 0.0000) 42 O 4.423472 7.775233 24.612355 ( 0.0000, 0.0000, 0.0000) 43 O 1.980276 7.775443 24.613300 ( 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 -0.003715 -0.005327 21.402566 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197733 1.541471 21.437947 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203485 -0.014289 24.856145 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004274 1.534155 24.569637 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000795 3.099205 21.433318 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199898 4.658144 21.446380 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209311 3.100749 24.794304 ( 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 -0.000409 6.212733 21.395966 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.192121 7.766092 21.449926 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204865 6.208466 24.800148 ( 0.0000, 0.0000, 0.0000) 69 O 3.193154 6.188650 26.497161 ( 0.0000, 0.0000, 0.0000) 70 O 3.361545 3.088980 26.487116 ( 0.0000, 0.0000, 0.0000) 71 O 3.196728 0.011691 26.550445 ( 0.0000, 0.0000, 0.0000) 72 O 1.960588 1.558762 24.657628 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006055 7.875144 24.874294 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005577 4.939635 24.750347 ( 0.0000, 0.0000, 0.0000) 75 O 0.603824 3.123786 27.095301 ( 0.0000, 0.0000, 0.0000) 76 H -0.136788 3.021624 27.728586 ( 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 16:09:33 -2.44 +inf -548.863842 3 1 iter: 2 16:10:30 -2.67 -2.72 -552.841167 3 1 iter: 3 16:11:27 -2.98 -1.83 -548.836847 3 1 iter: 4 16:12:23 -3.74 -2.86 -548.842035 3 1 iter: 5 16:13:20 -4.27 -3.01 -548.825108 3 1 iter: 6 16:14:17 -4.40 -3.16 -548.813849 3 1 iter: 7 16:15:14 -4.82 -3.44 -548.822030 2 1 iter: 8 16:16:10 -4.63 -3.30 -548.810640 3 1 iter: 9 16:17:07 -4.74 -3.51 -548.812618 2 1 iter: 10 16:18:04 -4.98 -3.45 -548.811142 3 1 iter: 11 16:19:01 -5.33 -3.28 -548.816465 3 1 iter: 12 16:19:58 -5.46 -3.66 -548.814189 3 1 iter: 13 16:20:54 -5.45 -3.61 -548.813110 2 1 iter: 14 16:21:51 -5.66 -3.72 -548.813859 2 1 iter: 15 16:22:47 -5.98 -4.14 -548.815156 2 1 iter: 16 16:23:44 -6.45 -3.90 -548.813485 2 1 iter: 17 16:24:41 -6.16 -4.19 -548.814158 2 1 iter: 18 16:25:38 -6.08 -4.33 -548.814562 2 1 iter: 19 16:26:34 -6.43 -3.88 -548.814201 2 1 iter: 20 16:27:31 -6.82 -4.13 -548.813833 2 1 iter: 21 16:28:28 -7.15 -4.41 -548.814067 2 1 iter: 22 16:29:25 -6.92 -4.37 -548.813254 2 1 iter: 23 16:30:22 -7.15 -4.65 -548.813275 2 1 iter: 24 16:31:19 -7.65 -4.85 -548.813299 2 1 Converged after 24 iterations. Dipole moment: (-54.689365, -49.298011, -0.156459) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +444.781733 Potential: -610.849584 External: +0.000000 XC: -407.384933 Entropy (-ST): -1.773216 Local: +25.526093 -------------------------- Free energy: -549.699906 Extrapolated: -548.813299 Dipole-layer corrected work functions: 5.686011, 6.160694 eV Fermi level: -5.92335 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.02509 0.48965 0 343 -6.00061 0.45605 0 344 -5.93366 0.35049 0 345 -5.88547 0.27093 1 342 -6.01127 0.47110 1 343 -5.99679 0.45051 1 344 -5.92638 0.33838 1 345 -5.90500 0.30283 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00368 0.00341 -0.34386 1 O 0.00190 0.01218 0.48701 2 O -0.45987 0.00080 -0.65990 3 O 0.46220 -0.00015 -0.65830 4 O 0.01278 -0.00660 0.03464 5 O 0.00691 -0.03862 0.12399 6 O -0.02099 -0.00004 -0.03632 7 O 0.02185 0.00583 -0.03875 8 O 0.04329 -0.05970 0.00725 9 O -0.01065 0.02822 0.03459 10 O -0.01487 0.00890 -0.02609 11 O 0.01348 0.01513 -0.01011 12 O -0.01270 0.02346 0.04563 13 O -0.01333 -0.01320 -0.04446 14 O 0.00404 -0.02215 -0.33921 15 O -0.00316 -0.00947 0.47347 16 O -0.45292 0.00250 -0.66424 17 O 0.45515 0.00426 -0.66420 18 O 0.00510 0.00407 -0.00673 19 O -0.00822 -0.10452 0.26041 20 O -0.02343 -0.01106 -0.03825 21 O 0.02498 -0.01890 -0.04179 22 O -0.00147 0.11333 0.00506 23 O -0.02139 -0.01884 0.02497 24 O 0.02633 0.00604 -0.00425 25 O -0.02833 0.00450 0.00193 26 O -0.00485 0.01813 -0.01386 27 O 0.00992 0.00531 0.01325 28 O -0.03084 0.05643 0.04712 29 O -0.00196 -0.01715 -0.40457 30 O 0.00223 -0.00125 0.47760 31 O -0.45521 -0.00228 -0.66648 32 O 0.45453 -0.00135 -0.66593 33 O 0.00135 0.01290 0.03997 34 O -0.00788 -0.05154 0.16671 35 O -0.02935 -0.00631 -0.02925 36 O 0.02793 -0.00519 -0.04272 37 O -0.01138 0.00229 -0.00779 38 O -0.01053 -0.01841 0.01318 39 O 0.02535 0.00030 0.00253 40 O -0.02956 -0.00017 0.01437 41 O 0.00699 0.00623 0.09908 42 O 0.00703 0.04306 -0.03358 43 O -0.00714 0.03078 -0.02734 44 O 0.00013 0.00133 1.40877 45 O -0.00256 0.00317 1.40874 46 O 0.00032 -0.00228 1.40296 47 Ru -0.00012 -0.00521 1.64388 48 Ru -0.00040 -0.00655 -2.37107 49 Ru -0.01167 -0.02879 0.31174 50 Ru 0.00646 0.06368 -0.35648 51 Ru 0.00001 -0.01550 0.01908 52 Ru -0.00118 0.00396 0.01173 53 Ru 0.00671 0.02109 0.00144 54 Ru 0.00753 -0.04116 0.00968 55 Ru -0.00169 0.00773 1.63816 56 Ru 0.00074 0.01629 -2.36726 57 Ru 0.00552 0.00512 0.36390 58 Ru 0.00443 0.05564 -0.35182 59 Ru 0.00144 0.02958 -0.05559 60 Ru 0.00136 -0.01826 0.02514 61 Ru -0.00418 -0.00740 0.05223 62 Ru 0.00037 0.00154 1.66534 63 Ru -0.00153 -0.00821 -2.37138 64 Ru -0.00698 -0.00845 0.32243 65 Ru 0.00747 -0.02824 -0.39014 66 Ru 0.00810 0.00391 0.00819 67 Ru -0.00341 0.00383 0.04376 68 Ru -0.00754 0.01772 -0.03467 69 O 0.01741 -0.02782 -0.01158 70 O 0.01875 0.02454 0.06186 71 O 0.02110 -0.00122 0.02371 72 O 0.00355 0.00372 0.03845 73 Ti -0.00387 -0.04795 0.02029 74 Ti -0.00570 0.02825 0.05947 75 O -0.02310 -0.02082 0.17393 76 H -0.04159 -0.03806 0.01139 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi OORu O OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O 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 3.194522 -0.008777 20.167691 ( 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 0.023590 -0.004136 23.334760 ( 0.0000, 0.0000, 0.0000) 9 O 3.192004 -0.004486 22.699468 ( 0.0000, 0.0000, 0.0000) 10 O 1.246152 1.540370 21.392773 ( 0.0000, 0.0000, 0.0000) 11 O 5.145276 1.538337 21.393018 ( 0.0000, 0.0000, 0.0000) 12 O 0.003248 0.030803 25.887720 ( 0.0000, 0.0000, 0.0000) 13 O 4.440320 1.515456 24.600051 ( 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 3.198449 3.104870 20.173830 ( 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 0.000139 3.002219 23.323600 ( 0.0000, 0.0000, 0.0000) 23 O 3.199785 3.087121 22.702243 ( 0.0000, 0.0000, 0.0000) 24 O 1.241562 4.663674 21.416701 ( 0.0000, 0.0000, 0.0000) 25 O 5.154556 4.667358 21.415033 ( 0.0000, 0.0000, 0.0000) 26 O -0.124488 3.130437 25.843668 ( 0.0000, 0.0000, 0.0000) 27 O 4.442209 4.663221 24.557162 ( 0.0000, 0.0000, 0.0000) 28 O 1.966618 4.621120 24.611217 ( 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 3.195037 6.208983 20.172376 ( 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 0.012015 6.207424 23.375530 ( 0.0000, 0.0000, 0.0000) 38 O 3.193633 6.215011 22.723954 ( 0.0000, 0.0000, 0.0000) 39 O 1.237846 7.758837 21.404805 ( 0.0000, 0.0000, 0.0000) 40 O 5.152338 7.757916 21.409190 ( 0.0000, 0.0000, 0.0000) 41 O 0.001017 6.289789 25.935052 ( 0.0000, 0.0000, 0.0000) 42 O 4.423787 7.776124 24.611766 ( 0.0000, 0.0000, 0.0000) 43 O 1.980698 7.776084 24.612963 ( 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 -0.003795 -0.005223 21.402653 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197772 1.541385 21.437762 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203776 -0.013774 24.855680 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004491 1.534360 24.569378 ( 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 -0.000701 3.099776 21.433811 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199978 4.657674 21.446544 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209091 3.101083 24.795002 ( 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 -0.000316 6.212530 21.395619 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191779 7.765940 21.450844 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205077 6.208885 24.798941 ( 0.0000, 0.0000, 0.0000) 69 O 3.193822 6.187480 26.496362 ( 0.0000, 0.0000, 0.0000) 70 O 3.365266 3.088545 26.487564 ( 0.0000, 0.0000, 0.0000) 71 O 3.197502 0.012273 26.550375 ( 0.0000, 0.0000, 0.0000) 72 O 1.959532 1.559852 24.660532 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006374 7.876965 24.875861 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005336 4.943581 24.751895 ( 0.0000, 0.0000, 0.0000) 75 O 0.598379 3.122349 27.104918 ( 0.0000, 0.0000, 0.0000) 76 H -0.139560 3.019212 27.740126 ( 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 16:33:31 -3.22 +inf -548.833770 3 1 iter: 2 16:34:28 -3.65 -3.27 -549.116513 3 1 iter: 3 16:35:25 -3.83 -2.29 -548.844102 3 1 iter: 4 16:36:22 -4.54 -2.95 -548.826128 3 1 iter: 5 16:37:19 -5.26 -3.54 -548.823209 3 1 iter: 6 16:38:15 -5.37 -3.55 -548.815399 3 1 iter: 7 16:39:12 -5.58 -3.61 -548.813574 2 1 iter: 8 16:40:09 -6.07 -3.63 -548.816900 2 1 iter: 9 16:41:05 -5.64 -4.04 -548.818688 2 1 iter: 10 16:42:02 -5.74 -3.91 -548.817886 3 1 iter: 11 16:42:59 -5.92 -3.91 -548.816593 2 1 iter: 12 16:43:55 -6.36 -4.22 -548.816207 2 1 iter: 13 16:44:52 -6.90 -4.25 -548.817206 2 1 iter: 14 16:45:49 -6.93 -4.33 -548.816829 2 1 iter: 15 16:46:45 -6.96 -4.55 -548.816711 2 1 iter: 16 16:47:42 -7.09 -4.30 -548.817100 2 1 iter: 17 16:48:39 -7.56 -4.56 -548.817102 2 1 Converged after 17 iterations. Dipole moment: (-54.801985, -49.298795, -0.158295) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +444.177159 Potential: -610.370980 External: +0.000000 XC: -407.261012 Entropy (-ST): -1.771599 Local: +25.523530 -------------------------- Free energy: -549.702902 Extrapolated: -548.817102 Dipole-layer corrected work functions: 5.685475, 6.165727 eV Fermi level: -5.92560 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.02743 0.48977 0 343 -6.00328 0.45666 0 344 -5.93603 0.35070 0 345 -5.88726 0.27021 1 342 -6.01395 0.47170 1 343 -5.99945 0.45112 1 344 -5.92904 0.33907 1 345 -5.90747 0.30320 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00355 0.00370 -0.34362 1 O 0.00177 0.01199 0.48693 2 O -0.45916 0.00081 -0.65966 3 O 0.46142 -0.00021 -0.65806 4 O 0.01178 -0.00791 0.03450 5 O 0.00432 -0.03928 0.12971 6 O -0.02063 -0.00093 -0.03514 7 O 0.02163 0.00503 -0.03787 8 O 0.03274 -0.02535 0.03414 9 O -0.01183 0.02828 0.03502 10 O -0.01938 0.00712 -0.02885 11 O 0.02167 0.00890 -0.01980 12 O -0.01480 0.03135 0.03062 13 O -0.02453 -0.00641 -0.04927 14 O 0.00399 -0.02236 -0.33945 15 O -0.00323 -0.00926 0.47355 16 O -0.45212 0.00265 -0.66402 17 O 0.45435 0.00445 -0.66402 18 O 0.00589 0.00224 -0.00246 19 O -0.00876 -0.10177 0.26485 20 O -0.02287 -0.01016 -0.03718 21 O 0.02442 -0.01826 -0.04087 22 O 0.00094 0.09251 0.01688 23 O -0.02268 -0.01158 0.03009 24 O 0.01154 0.00633 -0.01824 25 O -0.01768 0.00728 -0.01264 26 O 0.03097 0.00361 0.08505 27 O 0.00366 0.00241 0.01589 28 O -0.02164 0.05339 0.04284 29 O -0.00202 -0.01721 -0.40425 30 O 0.00225 -0.00114 0.47830 31 O -0.45438 -0.00243 -0.66626 32 O 0.45374 -0.00150 -0.66572 33 O 0.00201 0.01113 0.04400 34 O -0.00850 -0.05287 0.17095 35 O -0.02876 -0.00649 -0.02792 36 O 0.02760 -0.00520 -0.04150 37 O -0.01238 0.01116 0.03345 38 O -0.00971 -0.01700 0.01417 39 O 0.02841 0.00067 -0.01324 40 O -0.03269 0.00070 0.00032 41 O 0.00518 -0.00113 0.04955 42 O 0.01241 0.03623 -0.03563 43 O -0.01128 0.02663 -0.02752 44 O 0.00013 0.00106 1.41080 45 O -0.00266 0.00334 1.41081 46 O 0.00037 -0.00211 1.40502 47 Ru -0.00017 -0.00540 1.64270 48 Ru -0.00027 -0.00649 -2.36834 49 Ru -0.01122 -0.03060 0.31708 50 Ru 0.00674 0.06388 -0.35331 51 Ru -0.00037 -0.01440 0.02233 52 Ru -0.00265 0.00349 0.01581 53 Ru 0.00346 0.02226 0.03513 54 Ru 0.00267 -0.00700 0.04461 55 Ru -0.00172 0.00795 1.63718 56 Ru 0.00079 0.01634 -2.36504 57 Ru 0.00567 0.00581 0.36239 58 Ru 0.00430 0.05496 -0.34968 59 Ru 0.00007 0.02546 -0.04532 60 Ru 0.00102 -0.01449 0.02347 61 Ru -0.00114 0.00173 0.07029 62 Ru 0.00037 0.00154 1.66430 63 Ru -0.00157 -0.00832 -2.36879 64 Ru -0.00688 -0.00811 0.32828 65 Ru 0.00758 -0.02776 -0.38784 66 Ru 0.00449 0.00603 0.01274 67 Ru 0.00013 0.00647 0.03211 68 Ru -0.00765 0.02192 0.00605 69 O 0.01993 -0.01775 -0.03507 70 O -0.00567 0.02934 0.04345 71 O 0.01905 -0.00127 -0.00050 72 O 0.02156 -0.01241 0.01440 73 Ti -0.00567 -0.04630 0.00539 74 Ti -0.00727 -0.00706 0.07341 75 O -0.00696 -0.02120 0.01800 76 H -0.09887 -0.04445 -0.00208 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi OORu O OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.194866 -0.009347 20.168307 ( 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 0.026510 -0.003644 23.336557 ( 0.0000, 0.0000, 0.0000) 9 O 3.191317 -0.003856 22.700087 ( 0.0000, 0.0000, 0.0000) 10 O 1.245786 1.540652 21.392632 ( 0.0000, 0.0000, 0.0000) 11 O 5.145481 1.538770 21.394265 ( 0.0000, 0.0000, 0.0000) 12 O 0.003264 0.032715 25.891790 ( 0.0000, 0.0000, 0.0000) 13 O 4.440339 1.515241 24.597447 ( 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 3.198647 3.104687 20.173216 ( 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 0.001225 3.006309 23.326229 ( 0.0000, 0.0000, 0.0000) 23 O 3.198726 3.085620 22.702360 ( 0.0000, 0.0000, 0.0000) 24 O 1.242593 4.663639 21.417061 ( 0.0000, 0.0000, 0.0000) 25 O 5.153628 4.667339 21.415875 ( 0.0000, 0.0000, 0.0000) 26 O -0.129430 3.132341 25.853426 ( 0.0000, 0.0000, 0.0000) 27 O 4.442648 4.663908 24.555457 ( 0.0000, 0.0000, 0.0000) 28 O 1.965290 4.621636 24.614259 ( 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 3.195003 6.209130 20.173053 ( 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 0.012669 6.206542 23.375534 ( 0.0000, 0.0000, 0.0000) 38 O 3.192950 6.214230 22.724204 ( 0.0000, 0.0000, 0.0000) 39 O 1.237648 7.759071 21.405799 ( 0.0000, 0.0000, 0.0000) 40 O 5.152077 7.758050 21.411204 ( 0.0000, 0.0000, 0.0000) 41 O 0.001783 6.293974 25.938255 ( 0.0000, 0.0000, 0.0000) 42 O 4.424643 7.777486 24.610753 ( 0.0000, 0.0000, 0.0000) 43 O 1.981163 7.777075 24.612451 ( 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 -0.003945 -0.005070 21.403760 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197723 1.541183 21.437576 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204368 -0.012715 24.855696 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004690 1.536252 24.572412 ( 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 -0.000537 3.100689 21.434544 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200109 4.656941 21.446796 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208946 3.101643 24.796404 ( 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 -0.000179 6.212297 21.395993 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191334 7.765699 21.451888 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205360 6.209691 24.798003 ( 0.0000, 0.0000, 0.0000) 69 O 3.195115 6.185906 26.494802 ( 0.0000, 0.0000, 0.0000) 70 O 3.370497 3.087775 26.487957 ( 0.0000, 0.0000, 0.0000) 71 O 3.198741 0.013339 26.549887 ( 0.0000, 0.0000, 0.0000) 72 O 1.959034 1.561475 24.664800 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006853 7.879832 24.876786 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004919 4.947431 24.756150 ( 0.0000, 0.0000, 0.0000) 75 O 0.591670 3.119264 27.117943 ( 0.0000, 0.0000, 0.0000) 76 H -0.145302 3.015016 27.756007 ( 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 16:50:48 -2.82 +inf -549.365216 2 1 iter: 2 16:51:45 -1.62 -2.17 -609.488627 36 1 iter: 3 16:52:42 -2.04 -1.28 -552.195969 37 1 iter: 4 16:53:39 -2.34 -1.91 -549.123241 4 1 iter: 5 16:54:36 -2.95 -2.58 -549.027805 4 1 iter: 6 16:55:32 -3.27 -2.56 -548.895558 3 1 iter: 7 16:56:29 -3.28 -2.90 -548.840684 3 1 iter: 8 16:57:26 -3.97 -2.70 -548.839161 3 1 iter: 9 16:58:23 -4.66 -3.28 -548.826151 3 1 iter: 10 16:59:20 -4.79 -3.52 -548.819687 2 1 iter: 11 17:00:17 -4.97 -3.60 -548.817176 2 1 iter: 12 17:01:13 -5.23 -3.69 -548.821569 3 1 iter: 13 17:02:10 -5.67 -3.81 -548.821961 2 1 iter: 14 17:03:07 -5.86 -3.74 -548.821611 2 1 iter: 15 17:04:04 -5.68 -3.90 -548.817706 3 1 iter: 16 17:05:01 -6.16 -3.67 -548.819074 2 1 iter: 17 17:05:57 -6.22 -4.13 -548.818503 2 1 iter: 18 17:06:54 -6.39 -3.70 -548.819349 2 1 iter: 19 17:07:51 -6.56 -4.19 -548.819637 2 1 iter: 20 17:08:47 -6.88 -4.50 -548.820163 2 1 iter: 21 17:09:44 -6.92 -4.44 -548.819452 2 1 iter: 22 17:10:41 -6.70 -4.39 -548.820369 2 1 iter: 23 17:11:38 -7.14 -4.64 -548.819948 2 1 iter: 24 17:12:34 -7.42 -4.66 -548.820263 2 1 Converged after 24 iterations. Dipole moment: (-54.850381, -49.615771, -0.158437) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +443.228478 Potential: -609.618368 External: +0.000000 XC: -407.066433 Entropy (-ST): -1.771979 Local: +25.522049 -------------------------- Free energy: -549.706253 Extrapolated: -548.820263 Dipole-layer corrected work functions: 5.685739, 6.166424 eV Fermi level: -5.92608 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.02911 0.49132 0 343 -6.00379 0.45670 0 344 -5.93673 0.35107 0 345 -5.88718 0.26931 1 342 -6.01451 0.47180 1 343 -6.00012 0.45138 1 344 -5.92938 0.33884 1 345 -5.90817 0.30356 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00346 0.00405 -0.34338 1 O 0.00160 0.01216 0.48739 2 O -0.45960 0.00090 -0.65982 3 O 0.46176 -0.00023 -0.65823 4 O 0.00995 -0.00670 0.02705 5 O 0.00176 -0.04086 0.14076 6 O -0.02118 -0.00187 -0.03461 7 O 0.02223 0.00433 -0.03719 8 O 0.02864 -0.00776 0.02839 9 O -0.01344 0.02376 0.03651 10 O -0.02197 0.00865 -0.02607 11 O 0.02532 0.00773 -0.01918 12 O -0.01549 -0.00004 0.01122 13 O -0.02505 0.00567 -0.04520 14 O 0.00389 -0.02286 -0.33896 15 O -0.00336 -0.00955 0.47384 16 O -0.45238 0.00247 -0.66417 17 O 0.45463 0.00436 -0.66422 18 O 0.00624 0.00030 -0.00064 19 O -0.00948 -0.10003 0.27005 20 O -0.02318 -0.00952 -0.03692 21 O 0.02475 -0.01795 -0.04043 22 O 0.00007 0.05141 0.01295 23 O -0.02485 -0.00272 0.03450 24 O -0.00181 0.00733 -0.02025 25 O -0.00527 0.00876 -0.01418 26 O 0.02188 -0.00025 0.11367 27 O -0.00442 0.00307 0.02705 28 O -0.01451 0.04789 0.04960 29 O -0.00229 -0.01713 -0.40375 30 O 0.00232 -0.00091 0.47976 31 O -0.45470 -0.00235 -0.66641 32 O 0.45406 -0.00139 -0.66588 33 O 0.00198 0.00806 0.04171 34 O -0.00918 -0.05297 0.17830 35 O -0.02926 -0.00661 -0.02794 36 O 0.02824 -0.00524 -0.04135 37 O -0.01531 0.00618 0.05614 38 O -0.01008 -0.01570 0.01995 39 O 0.02366 -0.00053 -0.01519 40 O -0.02719 0.00000 -0.00091 41 O 0.00292 0.01429 0.04383 42 O 0.01136 0.03407 -0.02980 43 O -0.00989 0.02605 -0.02032 44 O 0.00014 0.00109 1.40889 45 O -0.00272 0.00305 1.40887 46 O 0.00041 -0.00173 1.40336 47 Ru -0.00024 -0.00506 1.64346 48 Ru -0.00010 -0.00612 -2.36974 49 Ru -0.01062 -0.03222 0.32105 50 Ru 0.00741 0.06357 -0.34884 51 Ru 0.00297 -0.01396 0.02045 52 Ru -0.00189 0.00748 0.02248 53 Ru -0.00020 0.01241 0.01455 54 Ru 0.00051 0.02131 0.04102 55 Ru -0.00177 0.00764 1.63796 56 Ru 0.00079 0.01547 -2.36657 57 Ru 0.00597 0.00604 0.35866 58 Ru 0.00446 0.05338 -0.34936 59 Ru -0.00181 0.01585 -0.01719 60 Ru -0.00173 -0.01044 0.02220 61 Ru -0.00433 0.01419 0.04696 62 Ru 0.00038 0.00155 1.66484 63 Ru -0.00159 -0.00781 -2.36962 64 Ru -0.00706 -0.00768 0.33402 65 Ru 0.00826 -0.02561 -0.38533 66 Ru -0.00028 0.01004 0.02170 67 Ru 0.00155 0.01096 0.02258 68 Ru -0.00611 0.02693 -0.01494 69 O 0.02388 -0.00774 -0.00646 70 O -0.01654 0.03208 0.06486 71 O 0.01713 0.00117 0.02495 72 O 0.01783 -0.02133 0.00229 73 Ti -0.00665 -0.02358 0.01678 74 Ti -0.00737 -0.05076 0.03158 75 O -0.02241 -0.03487 0.04821 76 H -0.08164 -0.03728 -0.05806 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi OORu O OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195633 -0.010665 20.169819 ( 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 0.033396 -0.001731 23.342246 ( 0.0000, 0.0000, 0.0000) 9 O 3.189502 -0.002520 22.701586 ( 0.0000, 0.0000, 0.0000) 10 O 1.244631 1.541127 21.392199 ( 0.0000, 0.0000, 0.0000) 11 O 5.146317 1.539492 21.396824 ( 0.0000, 0.0000, 0.0000) 12 O 0.003252 0.037836 25.901634 ( 0.0000, 0.0000, 0.0000) 13 O 4.440029 1.514793 24.590695 ( 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 3.199159 3.104093 20.171982 ( 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 0.003927 3.014628 23.332767 ( 0.0000, 0.0000, 0.0000) 23 O 3.196051 3.082494 22.702974 ( 0.0000, 0.0000, 0.0000) 24 O 1.244498 4.663506 21.417139 ( 0.0000, 0.0000, 0.0000) 25 O 5.151811 4.667320 21.417109 ( 0.0000, 0.0000, 0.0000) 26 O -0.142887 3.137110 25.880477 ( 0.0000, 0.0000, 0.0000) 27 O 4.443705 4.665675 24.551447 ( 0.0000, 0.0000, 0.0000) 28 O 1.962316 4.623023 24.621525 ( 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 3.194924 6.209376 20.174837 ( 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 0.014046 6.204749 23.376365 ( 0.0000, 0.0000, 0.0000) 38 O 3.191301 6.212503 22.725008 ( 0.0000, 0.0000, 0.0000) 39 O 1.237422 7.759652 21.407082 ( 0.0000, 0.0000, 0.0000) 40 O 5.151232 7.758467 21.414969 ( 0.0000, 0.0000, 0.0000) 41 O 0.003583 6.304340 25.944330 ( 0.0000, 0.0000, 0.0000) 42 O 4.426778 7.780689 24.608450 ( 0.0000, 0.0000, 0.0000) 43 O 1.982213 7.779405 24.611456 ( 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 -0.004208 -0.004922 21.406910 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197562 1.540736 21.437436 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205859 -0.010464 24.855405 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005281 1.542424 24.581800 ( 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 -0.000212 3.102616 21.436611 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200335 4.655314 21.447412 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208754 3.103072 24.798793 ( 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 0.000048 6.211946 21.397350 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190349 7.765210 21.453970 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.206061 6.211683 24.795468 ( 0.0000, 0.0000, 0.0000) 69 O 3.198452 6.182633 26.492082 ( 0.0000, 0.0000, 0.0000) 70 O 3.383118 3.085912 26.489173 ( 0.0000, 0.0000, 0.0000) 71 O 3.201615 0.016057 26.549630 ( 0.0000, 0.0000, 0.0000) 72 O 1.958529 1.564936 24.674058 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007936 7.887928 24.878314 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003985 4.954197 24.765659 ( 0.0000, 0.0000, 0.0000) 75 O 0.575922 3.111413 27.152102 ( 0.0000, 0.0000, 0.0000) 76 H -0.160013 3.004889 27.791799 ( 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 17:14:46 -2.09 +inf -549.204993 3 1 iter: 2 17:15:43 -1.74 -2.25 -591.505372 4 1 iter: 3 17:16:40 -2.12 -1.33 -551.114762 4 1 iter: 4 17:17:37 -2.45 -1.99 -549.041677 4 1 iter: 5 17:18:34 -3.07 -2.59 -548.953256 3 1 iter: 6 17:19:30 -3.35 -2.66 -548.861098 2 1 iter: 7 17:20:27 -3.60 -3.04 -548.817739 3 1 iter: 8 17:21:23 -4.26 -2.89 -548.842248 3 1 iter: 9 17:22:20 -4.54 -3.15 -548.816554 3 1 iter: 10 17:23:17 -4.52 -3.49 -548.816194 3 1 iter: 11 17:24:14 -4.70 -3.06 -548.821605 2 1 iter: 12 17:25:10 -5.00 -3.56 -548.822045 2 1 iter: 13 17:26:07 -5.35 -3.77 -548.821819 3 1 iter: 14 17:27:04 -5.43 -3.46 -548.823034 2 1 iter: 15 17:28:01 -5.47 -3.69 -548.820413 3 1 iter: 16 17:28:57 -6.09 -4.16 -548.821242 2 1 iter: 17 17:29:54 -6.44 -4.13 -548.821129 2 1 iter: 18 17:30:50 -6.41 -4.09 -548.820823 2 1 iter: 19 17:31:47 -6.54 -4.18 -548.821053 2 1 iter: 20 17:32:44 -6.59 -4.00 -548.821449 2 1 iter: 21 17:33:40 -6.79 -4.22 -548.820516 2 1 iter: 22 17:34:37 -7.04 -4.54 -548.820657 2 1 iter: 23 17:35:34 -6.98 -4.64 -548.821000 2 1 iter: 24 17:36:31 -6.88 -4.26 -548.820327 2 1 iter: 25 17:37:27 -7.35 -4.67 -548.820200 2 1 iter: 26 17:38:24 -7.69 -4.70 -548.820423 2 1 Converged after 26 iterations. Dipole moment: (-54.911985, -50.425027, -0.160571) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +440.679027 Potential: -607.583058 External: +0.000000 XC: -406.560717 Entropy (-ST): -1.773281 Local: +25.530966 -------------------------- Free energy: -549.707064 Extrapolated: -548.820423 Dipole-layer corrected work functions: 5.686380, 6.173539 eV Fermi level: -5.92996 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.03654 0.49587 0 343 -6.00786 0.45697 0 344 -5.94013 0.35026 0 345 -5.89006 0.26770 1 342 -6.01833 0.47172 1 343 -6.00381 0.45112 1 344 -5.93301 0.33841 1 345 -5.91232 0.30400 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00319 0.00498 -0.34415 1 O 0.00124 0.01174 0.48752 2 O -0.45995 0.00111 -0.66103 3 O 0.46186 -0.00030 -0.65945 4 O 0.00440 -0.00181 0.00911 5 O -0.00365 -0.04634 0.17134 6 O -0.02207 -0.00394 -0.03555 7 O 0.02326 0.00285 -0.03779 8 O -0.01318 0.03965 -0.00121 9 O -0.01222 0.01275 0.02835 10 O -0.01888 0.01264 -0.01810 11 O 0.02816 0.00660 -0.01897 12 O -0.00874 -0.05993 -0.05454 13 O -0.02090 0.04906 -0.00054 14 O 0.00376 -0.02420 -0.33953 15 O -0.00370 -0.00953 0.47389 16 O -0.45233 0.00242 -0.66520 17 O 0.45460 0.00453 -0.66540 18 O 0.00521 -0.00134 0.01053 19 O -0.01108 -0.09783 0.28919 20 O -0.02348 -0.00785 -0.03792 21 O 0.02505 -0.01698 -0.04101 22 O -0.00415 -0.03987 0.01019 23 O -0.02720 0.02555 0.04361 24 O -0.03128 0.01213 -0.02088 25 O 0.02470 0.01347 -0.01823 26 O 0.11346 -0.03403 0.13028 27 O -0.02433 -0.00178 0.05470 28 O 0.01145 0.03455 0.04625 29 O -0.00297 -0.01753 -0.40403 30 O 0.00247 -0.00041 0.48159 31 O -0.45486 -0.00248 -0.66748 32 O 0.45422 -0.00151 -0.66693 33 O 0.00295 0.00167 0.03253 34 O -0.01061 -0.05262 0.19584 35 O -0.03003 -0.00737 -0.02970 36 O 0.02931 -0.00580 -0.04264 37 O -0.02331 0.00845 0.08930 38 O -0.00802 -0.01388 0.01922 39 O 0.01191 -0.00570 -0.01583 40 O -0.01228 -0.00554 -0.00643 41 O -0.02149 0.02888 0.04421 42 O 0.00029 0.00942 -0.01001 43 O -0.00836 0.01359 -0.00326 44 O 0.00016 0.00051 1.40706 45 O -0.00281 0.00306 1.40698 46 O 0.00054 -0.00086 1.40176 47 Ru -0.00041 -0.00489 1.64204 48 Ru 0.00026 -0.00527 -2.37307 49 Ru -0.00945 -0.03682 0.32911 50 Ru 0.00861 0.06185 -0.33634 51 Ru 0.00820 -0.00384 0.00595 52 Ru -0.00148 0.01062 0.02953 53 Ru -0.01083 0.00503 0.01798 54 Ru -0.00791 0.03819 0.02801 55 Ru -0.00190 0.00754 1.63654 56 Ru 0.00079 0.01410 -2.37077 57 Ru 0.00682 0.00695 0.35003 58 Ru 0.00504 0.05224 -0.34582 59 Ru -0.00304 0.00077 0.02898 60 Ru -0.00770 -0.00111 0.01233 61 Ru -0.00495 0.02759 0.05183 62 Ru 0.00039 0.00154 1.66315 63 Ru -0.00164 -0.00717 -2.37225 64 Ru -0.00755 -0.00662 0.34657 65 Ru 0.01005 -0.02110 -0.37684 66 Ru -0.00954 0.01321 0.02875 67 Ru 0.00256 0.01777 0.00007 68 Ru -0.00243 0.04088 -0.00491 69 O 0.02704 0.01740 0.00088 70 O -0.02532 0.02846 0.05707 71 O 0.00867 0.00728 0.02681 72 O 0.02230 -0.00829 -0.00672 73 Ti -0.00643 -0.00555 0.04811 74 Ti -0.00785 -0.07638 -0.02407 75 O -0.02005 -0.00552 -0.06207 76 H -0.09547 -0.02339 -0.11510 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi OORu O OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.195684 -0.010416 20.170094 ( 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 0.031852 -0.002844 23.340718 ( 0.0000, 0.0000, 0.0000) 9 O 3.189707 -0.002240 22.702149 ( 0.0000, 0.0000, 0.0000) 10 O 1.244412 1.541300 21.391598 ( 0.0000, 0.0000, 0.0000) 11 O 5.146748 1.539585 21.395539 ( 0.0000, 0.0000, 0.0000) 12 O 0.002859 0.035820 25.898616 ( 0.0000, 0.0000, 0.0000) 13 O 4.439577 1.515320 24.591810 ( 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 3.199169 3.104324 20.172390 ( 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 0.002978 3.013451 23.330935 ( 0.0000, 0.0000, 0.0000) 23 O 3.196138 3.083465 22.703840 ( 0.0000, 0.0000, 0.0000) 24 O 1.243878 4.663820 21.416673 ( 0.0000, 0.0000, 0.0000) 25 O 5.152258 4.667609 21.416437 ( 0.0000, 0.0000, 0.0000) 26 O -0.137815 3.135452 25.873160 ( 0.0000, 0.0000, 0.0000) 27 O 4.443184 4.665163 24.553700 ( 0.0000, 0.0000, 0.0000) 28 O 1.962893 4.624023 24.620724 ( 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 3.195014 6.209547 20.175469 ( 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 0.013132 6.205543 23.377415 ( 0.0000, 0.0000, 0.0000) 38 O 3.191521 6.212520 22.725282 ( 0.0000, 0.0000, 0.0000) 39 O 1.238134 7.759377 21.406412 ( 0.0000, 0.0000, 0.0000) 40 O 5.150768 7.758237 21.413885 ( 0.0000, 0.0000, 0.0000) 41 O 0.002898 6.301571 25.944422 ( 0.0000, 0.0000, 0.0000) 42 O 4.426298 7.780572 24.608366 ( 0.0000, 0.0000, 0.0000) 43 O 1.981612 7.779395 24.611195 ( 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 -0.004031 -0.005298 21.406325 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197572 1.541094 21.438130 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205336 -0.010744 24.856028 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005073 1.540410 24.579274 ( 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 -0.000354 3.102534 21.435405 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.200190 4.655506 21.447850 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208694 3.102941 24.799761 ( 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 -0.000043 6.212321 21.397368 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190663 7.765695 21.454077 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205680 6.211970 24.795852 ( 0.0000, 0.0000, 0.0000) 69 O 3.198095 6.183428 26.492525 ( 0.0000, 0.0000, 0.0000) 70 O 3.378982 3.087428 26.490616 ( 0.0000, 0.0000, 0.0000) 71 O 3.201215 0.015251 26.550305 ( 0.0000, 0.0000, 0.0000) 72 O 1.959060 1.563560 24.671444 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007415 7.884487 24.878798 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004042 4.951556 24.763358 ( 0.0000, 0.0000, 0.0000) 75 O 0.580938 3.113384 27.143685 ( 0.0000, 0.0000, 0.0000) 76 H -0.157858 3.006961 27.779729 ( 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 17:40:37 -3.14 +inf -548.869126 3 1 iter: 2 17:41:33 -2.89 -2.81 -553.371320 3 1 iter: 3 17:42:30 -3.19 -1.73 -548.933346 3 1 iter: 4 17:43:27 -3.53 -2.58 -548.821197 3 1 iter: 5 17:44:24 -4.19 -3.44 -548.823080 3 1 iter: 6 17:45:20 -4.69 -3.62 -548.820917 2 1 iter: 7 17:46:17 -5.17 -3.80 -548.820795 3 1 iter: 8 17:47:14 -5.06 -3.74 -548.830412 3 1 iter: 9 17:48:10 -5.82 -3.35 -548.826562 2 1 iter: 10 17:49:08 -5.91 -3.57 -548.822973 2 1 iter: 11 17:50:04 -5.99 -3.99 -548.823787 2 1 iter: 12 17:51:01 -6.08 -3.93 -548.822457 2 1 iter: 13 17:51:58 -6.52 -4.47 -548.822107 2 1 iter: 14 17:52:55 -6.97 -4.28 -548.822517 2 1 iter: 15 17:53:51 -7.08 -4.26 -548.822471 2 1 iter: 16 17:54:48 -6.93 -4.48 -548.822068 2 1 iter: 17 17:55:45 -7.27 -4.45 -548.822272 2 1 iter: 18 17:56:42 -7.59 -4.46 -548.822266 2 1 Converged after 18 iterations. Dipole moment: (-54.857687, -50.159321, -0.160927) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +441.178194 Potential: -607.997826 External: +0.000000 XC: -406.649599 Entropy (-ST): -1.773871 Local: +25.533901 -------------------------- Free energy: -549.709202 Extrapolated: -548.822266 Dipole-layer corrected work functions: 5.686378, 6.174615 eV Fermi level: -5.93050 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.03610 0.49462 0 343 -6.00831 0.45685 0 344 -5.94142 0.35152 0 345 -5.89077 0.26798 1 342 -6.01879 0.47162 1 343 -6.00462 0.45152 1 344 -5.93349 0.33832 1 345 -5.91272 0.30378 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00325 0.00455 -0.34466 1 O 0.00122 0.01157 0.48931 2 O -0.46015 0.00103 -0.66014 3 O 0.46213 -0.00027 -0.65860 4 O 0.00447 -0.00001 0.00935 5 O -0.00222 -0.04729 0.16145 6 O -0.02216 -0.00364 -0.03479 7 O 0.02342 0.00284 -0.03674 8 O 0.00155 0.02525 0.00172 9 O -0.01285 0.01412 0.02845 10 O -0.01415 0.01121 -0.01207 11 O 0.02109 0.00375 -0.00728 12 O -0.01175 -0.03360 -0.02829 13 O -0.01532 0.03926 -0.00595 14 O 0.00376 -0.02338 -0.33986 15 O -0.00363 -0.00941 0.47534 16 O -0.45270 0.00247 -0.66437 17 O 0.45492 0.00448 -0.66458 18 O 0.00568 -0.00136 0.00811 19 O -0.01077 -0.09470 0.27631 20 O -0.02402 -0.00742 -0.03675 21 O 0.02572 -0.01637 -0.03975 22 O 0.00005 -0.02250 0.01684 23 O -0.02722 0.01778 0.03423 24 O -0.02271 0.01010 -0.01227 25 O 0.01498 0.00974 -0.00785 26 O 0.11268 -0.02552 0.11350 27 O -0.01362 -0.00064 0.04296 28 O 0.00002 0.02748 0.05093 29 O -0.00276 -0.01721 -0.40487 30 O 0.00243 -0.00046 0.48258 31 O -0.45517 -0.00245 -0.66663 32 O 0.45453 -0.00150 -0.66610 33 O 0.00246 0.00183 0.02931 34 O -0.01049 -0.05094 0.19316 35 O -0.03029 -0.00758 -0.02841 36 O 0.02967 -0.00588 -0.04115 37 O -0.01976 0.00064 0.06452 38 O -0.00909 -0.01232 0.01889 39 O 0.00441 -0.00383 -0.00632 40 O -0.00670 -0.00204 0.00524 41 O -0.01186 0.01809 0.02177 42 O 0.00060 0.01534 -0.00992 43 O -0.00403 0.01742 -0.00241 44 O 0.00016 0.00030 1.40819 45 O -0.00271 0.00315 1.40790 46 O 0.00049 -0.00084 1.40264 47 Ru -0.00036 -0.00496 1.64297 48 Ru 0.00015 -0.00520 -2.37194 49 Ru -0.00912 -0.03531 0.33273 50 Ru 0.00808 0.06088 -0.33957 51 Ru 0.00637 -0.00384 0.00327 52 Ru 0.00037 0.01042 0.02725 53 Ru -0.00574 0.00664 0.01163 54 Ru -0.00034 0.02846 0.01431 55 Ru -0.00186 0.00757 1.63746 56 Ru 0.00080 0.01435 -2.36901 57 Ru 0.00695 0.00623 0.35533 58 Ru 0.00465 0.05296 -0.34570 59 Ru -0.00232 -0.00075 0.02182 60 Ru -0.00581 -0.00103 0.01132 61 Ru -0.00666 0.02128 0.03426 62 Ru 0.00039 0.00154 1.66436 63 Ru -0.00157 -0.00753 -2.37082 64 Ru -0.00734 -0.00615 0.35214 65 Ru 0.00926 -0.02224 -0.37721 66 Ru -0.00729 0.01220 0.02272 67 Ru 0.00202 0.01544 0.00217 68 Ru -0.00050 0.03517 -0.00928 69 O 0.02834 0.01586 -0.00099 70 O -0.02020 0.02631 0.06431 71 O 0.01172 0.00485 0.02217 72 O 0.00629 -0.00299 0.00384 73 Ti -0.00676 -0.01984 0.02986 74 Ti -0.00731 -0.04892 0.00105 75 O 0.02194 -0.00601 -0.06974 76 H -0.08108 -0.02779 -0.08872 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi OORu O OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O 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 3.195947 -0.009606 20.171092 ( 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 0.027592 -0.006770 23.335309 ( 0.0000, 0.0000, 0.0000) 9 O 3.190251 -0.001019 22.704387 ( 0.0000, 0.0000, 0.0000) 10 O 1.243777 1.542073 21.389716 ( 0.0000, 0.0000, 0.0000) 11 O 5.148031 1.540028 21.391883 ( 0.0000, 0.0000, 0.0000) 12 O 0.001352 0.029344 25.889347 ( 0.0000, 0.0000, 0.0000) 13 O 4.438219 1.517129 24.595316 ( 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 3.199275 3.105121 20.173558 ( 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 0.000030 3.010721 23.325347 ( 0.0000, 0.0000, 0.0000) 23 O 3.196128 3.086282 22.706612 ( 0.0000, 0.0000, 0.0000) 24 O 1.242153 4.664908 21.415680 ( 0.0000, 0.0000, 0.0000) 25 O 5.153372 4.668530 21.414918 ( 0.0000, 0.0000, 0.0000) 26 O -0.120163 3.130008 25.848726 ( 0.0000, 0.0000, 0.0000) 27 O 4.441658 4.663501 24.561103 ( 0.0000, 0.0000, 0.0000) 28 O 1.964204 4.627309 24.619050 ( 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 3.195314 6.210183 20.177713 ( 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 0.010149 6.207583 23.380676 ( 0.0000, 0.0000, 0.0000) 38 O 3.192075 6.212398 22.726367 ( 0.0000, 0.0000, 0.0000) 39 O 1.240128 7.758522 21.405041 ( 0.0000, 0.0000, 0.0000) 40 O 5.149470 7.757560 21.411411 ( 0.0000, 0.0000, 0.0000) 41 O 0.000974 6.292479 25.945170 ( 0.0000, 0.0000, 0.0000) 42 O 4.424796 7.780717 24.607883 ( 0.0000, 0.0000, 0.0000) 43 O 1.979791 7.779786 24.610232 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003471 -0.006469 21.404279 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197692 1.542389 21.440515 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203710 -0.011431 24.857807 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004552 1.533418 24.569951 ( 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 -0.000794 3.102322 21.431545 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199753 4.656034 21.449399 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208234 3.102649 24.802975 ( 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 -0.000310 6.213567 21.397487 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191651 7.767349 21.454725 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204483 6.213129 24.796600 ( 0.0000, 0.0000, 0.0000) 69 O 3.197244 6.185849 26.493744 ( 0.0000, 0.0000, 0.0000) 70 O 3.365329 3.092626 26.496515 ( 0.0000, 0.0000, 0.0000) 71 O 3.200238 0.012561 26.552507 ( 0.0000, 0.0000, 0.0000) 72 O 1.959956 1.559337 24.663868 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005670 7.872224 24.880480 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004115 4.943939 24.756917 ( 0.0000, 0.0000, 0.0000) 75 O 0.598237 3.119410 27.114862 ( 0.0000, 0.0000, 0.0000) 76 H -0.150431 3.013253 27.740932 ( 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 17:58:52 -2.11 +inf -549.038894 3 1 iter: 2 17:59:49 -2.13 -2.47 -569.783122 3 1 iter: 3 18:00:45 -2.45 -1.49 -549.136856 3 1 iter: 4 18:01:42 -2.97 -2.33 -548.859987 3 1 iter: 5 18:02:39 -3.39 -2.72 -548.819317 2 1 iter: 6 18:03:36 -3.89 -3.17 -548.825671 3 1 iter: 7 18:04:32 -4.42 -3.24 -548.820139 3 1 iter: 8 18:05:29 -4.63 -3.45 -548.830624 3 1 iter: 9 18:06:26 -5.17 -3.35 -548.823005 3 1 iter: 10 18:07:23 -4.77 -3.55 -548.823405 3 1 iter: 11 18:08:20 -5.00 -3.10 -548.823163 3 1 iter: 12 18:09:16 -5.09 -3.78 -548.822209 3 1 iter: 13 18:10:13 -5.46 -3.78 -548.822317 3 1 iter: 14 18:11:09 -5.53 -3.74 -548.823370 2 1 iter: 15 18:12:06 -6.07 -3.75 -548.824146 3 1 iter: 16 18:13:03 -6.47 -3.94 -548.822146 2 1 iter: 17 18:14:00 -6.69 -4.23 -548.822279 2 1 iter: 18 18:14:57 -6.54 -4.21 -548.822247 2 1 iter: 19 18:15:53 -6.43 -4.31 -548.821597 2 1 iter: 20 18:16:50 -6.64 -3.95 -548.822206 2 1 iter: 21 18:17:47 -6.35 -4.27 -548.823693 2 1 iter: 22 18:18:44 -6.95 -4.26 -548.822634 2 1 iter: 23 18:19:40 -7.01 -4.70 -548.822806 2 1 iter: 24 18:20:37 -7.39 -4.92 -548.822966 2 1 iter: 25 18:21:34 -7.87 -4.73 -548.822972 2 1 Converged after 25 iterations. Dipole moment: (-54.843852, -49.298664, -0.162717) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +442.291431 Potential: -608.879731 External: +0.000000 XC: -406.877370 Entropy (-ST): -1.773250 Local: +25.529324 -------------------------- Free energy: -549.709597 Extrapolated: -548.822972 Dipole-layer corrected work functions: 5.685854, 6.179524 eV Fermi level: -5.93269 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.03445 0.48967 0 343 -6.01060 0.45700 0 344 -5.94584 0.35522 0 345 -5.89359 0.26899 1 342 -6.02086 0.47145 1 343 -6.00752 0.45254 1 344 -5.93609 0.33900 1 345 -5.91453 0.30315 Gap: 0.018 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00340 0.00365 -0.34491 1 O 0.00109 0.01147 0.49124 2 O -0.45916 0.00084 -0.65974 3 O 0.46135 -0.00012 -0.65835 4 O 0.00220 0.00325 0.00111 5 O 0.00141 -0.04702 0.13784 6 O -0.02137 -0.00269 -0.03388 7 O 0.02291 0.00287 -0.03510 8 O 0.01347 0.01803 0.02604 9 O -0.01026 0.01200 0.02045 10 O 0.00037 0.00643 0.00027 11 O 0.00532 0.00128 0.01082 12 O -0.01255 0.04201 0.01168 13 O 0.00224 0.01997 -0.01340 14 O 0.00395 -0.02067 -0.34064 15 O -0.00341 -0.00931 0.47660 16 O -0.45227 0.00232 -0.66415 17 O 0.45437 0.00412 -0.66435 18 O 0.00547 -0.00149 0.00441 19 O -0.00944 -0.08797 0.24379 20 O -0.02491 -0.00647 -0.03504 21 O 0.02695 -0.01470 -0.03761 22 O 0.01180 0.00832 0.02049 23 O -0.02084 0.00561 0.01011 24 O -0.00212 0.00778 0.00116 25 O -0.00327 0.00273 0.00674 26 O 0.03168 0.00224 0.04845 27 O -0.00014 -0.00223 0.00557 28 O -0.00484 0.01228 0.04337 29 O -0.00201 -0.01655 -0.40539 30 O 0.00227 -0.00080 0.48271 31 O -0.45459 -0.00221 -0.66637 32 O 0.45389 -0.00130 -0.66589 33 O 0.00255 0.00241 0.01268 34 O -0.00933 -0.04696 0.19090 35 O -0.03068 -0.00773 -0.02689 36 O 0.03031 -0.00585 -0.03870 37 O -0.00963 0.00173 0.00536 38 O -0.00871 -0.00672 0.00523 39 O -0.00522 -0.00135 0.00639 40 O 0.00176 0.00291 0.01766 41 O 0.00026 -0.02347 -0.03776 42 O -0.00469 0.01662 -0.00990 43 O 0.00787 0.01923 -0.00363 44 O 0.00020 -0.00002 1.40985 45 O -0.00249 0.00321 1.40909 46 O 0.00043 -0.00091 1.40353 47 Ru -0.00021 -0.00493 1.64159 48 Ru -0.00026 -0.00458 -2.37019 49 Ru -0.00816 -0.03153 0.34357 50 Ru 0.00651 0.05690 -0.34908 51 Ru -0.00057 0.00745 0.00699 52 Ru 0.00071 0.00465 0.01114 53 Ru -0.00252 0.01944 0.02644 54 Ru 0.01350 0.02589 0.02169 55 Ru -0.00172 0.00749 1.63633 56 Ru 0.00082 0.01431 -2.36487 57 Ru 0.00715 0.00417 0.36714 58 Ru 0.00347 0.05615 -0.34731 59 Ru -0.00250 -0.00112 0.00761 60 Ru -0.00315 -0.00171 0.00566 61 Ru -0.00142 0.01744 0.05730 62 Ru 0.00037 0.00144 1.66411 63 Ru -0.00139 -0.00821 -2.36753 64 Ru -0.00695 -0.00422 0.36738 65 Ru 0.00686 -0.02645 -0.38228 66 Ru -0.00363 -0.00009 -0.00483 67 Ru -0.00033 0.00641 0.00529 68 Ru -0.00062 0.01343 0.01707 69 O 0.02566 0.00610 -0.01831 70 O 0.01404 0.02209 0.00400 71 O 0.01468 -0.00226 -0.00840 72 O -0.01415 0.01648 0.02979 73 Ti -0.00553 0.00860 -0.00356 74 Ti -0.00363 -0.00139 0.06979 75 O -0.11727 -0.06503 0.06620 76 H 0.03297 -0.02832 -0.04595 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi OORu O OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O ORu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.196212 -0.010196 20.171393 ( 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 0.030652 -0.004264 23.337980 ( 0.0000, 0.0000, 0.0000) 9 O 3.189426 -0.000539 22.704910 ( 0.0000, 0.0000, 0.0000) 10 O 1.243532 1.542389 21.389839 ( 0.0000, 0.0000, 0.0000) 11 O 5.148179 1.540407 21.393539 ( 0.0000, 0.0000, 0.0000) 12 O 0.001491 0.031793 25.893546 ( 0.0000, 0.0000, 0.0000) 13 O 4.438216 1.517536 24.592943 ( 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 3.199509 3.104806 20.172972 ( 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 0.001598 3.014084 23.329045 ( 0.0000, 0.0000, 0.0000) 23 O 3.194851 3.084889 22.706631 ( 0.0000, 0.0000, 0.0000) 24 O 1.242915 4.664863 21.416098 ( 0.0000, 0.0000, 0.0000) 25 O 5.152691 4.668483 21.415913 ( 0.0000, 0.0000, 0.0000) 26 O -0.127065 3.131825 25.861541 ( 0.0000, 0.0000, 0.0000) 27 O 4.442045 4.664268 24.559012 ( 0.0000, 0.0000, 0.0000) 28 O 1.962851 4.627400 24.622640 ( 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 3.195285 6.210205 20.178169 ( 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 0.010901 6.206352 23.381451 ( 0.0000, 0.0000, 0.0000) 38 O 3.191290 6.211654 22.726596 ( 0.0000, 0.0000, 0.0000) 39 O 1.239500 7.758868 21.406224 ( 0.0000, 0.0000, 0.0000) 40 O 5.149581 7.757840 21.413807 ( 0.0000, 0.0000, 0.0000) 41 O 0.001782 6.297329 25.947559 ( 0.0000, 0.0000, 0.0000) 42 O 4.425748 7.781973 24.607115 ( 0.0000, 0.0000, 0.0000) 43 O 1.980495 7.780792 24.610048 ( 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 -0.003607 -0.005967 21.405805 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197628 1.542172 21.440276 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204341 -0.010223 24.857610 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004730 1.536939 24.574708 ( 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 -0.000611 3.103001 21.433494 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199831 4.655356 21.449409 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208064 3.103655 24.804316 ( 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 -0.000285 6.213272 21.398409 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.191152 7.767092 21.455320 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204897 6.214098 24.795643 ( 0.0000, 0.0000, 0.0000) 69 O 3.198910 6.184438 26.492374 ( 0.0000, 0.0000, 0.0000) 70 O 3.371283 3.091471 26.496615 ( 0.0000, 0.0000, 0.0000) 71 O 3.201598 0.013955 26.551992 ( 0.0000, 0.0000, 0.0000) 72 O 1.959420 1.561657 24.669118 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006272 7.876421 24.881098 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003650 4.946974 24.762132 ( 0.0000, 0.0000, 0.0000) 75 O 0.589643 3.114852 27.129398 ( 0.0000, 0.0000, 0.0000) 76 H -0.155800 3.008547 27.757431 ( 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 18:23:45 -2.71 +inf -548.965405 3 1 iter: 2 18:24:42 -2.20 -2.46 -565.291751 3 1 iter: 3 18:25:39 -2.45 -1.52 -549.045740 4 1 iter: 4 18:26:36 -3.13 -2.53 -548.882353 3 1 iter: 5 18:27:32 -3.58 -2.83 -548.840197 3 1 iter: 6 18:28:30 -3.92 -3.26 -548.823512 3 1 iter: 7 18:29:27 -4.45 -3.55 -548.824340 3 1 iter: 8 18:30:23 -5.16 -3.51 -548.834756 2 1 iter: 9 18:31:20 -5.03 -3.31 -548.823943 3 1 iter: 10 18:32:17 -5.23 -3.46 -548.825101 3 1 iter: 11 18:33:14 -5.42 -3.93 -548.824792 3 1 iter: 12 18:34:10 -5.66 -3.89 -548.826042 3 1 iter: 13 18:35:08 -5.88 -4.05 -548.827349 2 1 iter: 14 18:36:04 -6.45 -4.08 -548.826714 2 1 iter: 15 18:37:01 -6.56 -4.03 -548.825373 2 1 iter: 16 18:37:58 -6.64 -4.04 -548.826340 2 1 iter: 17 18:38:55 -6.79 -4.29 -548.826569 2 1 iter: 18 18:39:51 -6.87 -4.14 -548.825875 2 1 iter: 19 18:40:48 -7.23 -4.51 -548.825970 2 1 iter: 20 18:41:45 -7.30 -4.78 -548.825793 2 1 iter: 21 18:42:42 -7.39 -4.66 -548.825805 2 1 iter: 22 18:43:39 -7.59 -4.90 -548.825451 2 1 Converged after 22 iterations. Dipole moment: (-54.859661, -49.853428, -0.162200) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +441.369713 Potential: -608.122694 External: +0.000000 XC: -406.711938 Entropy (-ST): -1.774401 Local: +25.526669 -------------------------- Free energy: -549.712652 Extrapolated: -548.825451 Dipole-layer corrected work functions: 5.686471, 6.178573 eV Fermi level: -5.93252 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.03627 0.49224 0 343 -6.01036 0.45688 0 344 -5.94552 0.35497 0 345 -5.89311 0.26848 1 342 -6.02067 0.47143 1 343 -6.00731 0.45248 1 344 -5.93555 0.33839 1 345 -5.91450 0.30337 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00330 0.00407 -0.34477 1 O 0.00099 0.01100 0.49172 2 O -0.45993 0.00093 -0.66024 3 O 0.46199 -0.00020 -0.65882 4 O 0.00065 0.00492 -0.00070 5 O -0.00050 -0.04976 0.15356 6 O -0.02214 -0.00345 -0.03470 7 O 0.02360 0.00241 -0.03565 8 O 0.00028 0.03183 0.01073 9 O -0.00959 0.00877 0.01587 10 O 0.00184 0.00794 0.00102 11 O 0.00533 0.00011 0.00779 12 O -0.01441 0.02027 -0.00134 13 O 0.00032 0.03168 0.00484 14 O 0.00389 -0.02111 -0.33975 15 O -0.00360 -0.00906 0.47717 16 O -0.45289 0.00248 -0.66448 17 O 0.45501 0.00441 -0.66473 18 O 0.00478 -0.00142 0.00807 19 O -0.01029 -0.08679 0.25931 20 O -0.02538 -0.00588 -0.03569 21 O 0.02737 -0.01446 -0.03790 22 O 0.00740 -0.02185 0.01178 23 O -0.02481 0.01502 0.01458 24 O -0.01133 0.00960 -0.00069 25 O 0.00426 0.00469 0.00306 26 O 0.03678 0.00052 0.04901 27 O -0.00348 -0.00414 0.02234 28 O 0.00658 0.00750 0.03440 29 O -0.00234 -0.01678 -0.40533 30 O 0.00235 -0.00062 0.48373 31 O -0.45522 -0.00242 -0.66675 32 O 0.45452 -0.00151 -0.66623 33 O 0.00343 0.00144 0.01118 34 O -0.01011 -0.04613 0.20133 35 O -0.03114 -0.00820 -0.02799 36 O 0.03079 -0.00623 -0.03940 37 O -0.01459 0.00389 0.01796 38 O -0.00864 -0.00828 0.00776 39 O -0.00658 -0.00112 0.00385 40 O 0.00423 0.00116 0.01203 41 O -0.00614 0.00389 -0.01628 42 O -0.00724 0.00726 0.00000 43 O 0.00483 0.01379 0.00646 44 O 0.00020 -0.00050 1.40708 45 O -0.00256 0.00356 1.40634 46 O 0.00050 -0.00060 1.40083 47 Ru -0.00030 -0.00514 1.64246 48 Ru -0.00007 -0.00428 -2.37260 49 Ru -0.00810 -0.03372 0.34345 50 Ru 0.00733 0.05795 -0.34328 51 Ru 0.00157 0.00663 0.00206 52 Ru 0.00051 0.00641 0.01443 53 Ru -0.00507 0.01705 0.00893 54 Ru 0.00777 0.02436 0.01324 55 Ru -0.00179 0.00775 1.63716 56 Ru 0.00081 0.01407 -2.36800 57 Ru 0.00746 0.00472 0.36118 58 Ru 0.00402 0.05418 -0.34495 59 Ru -0.00227 -0.00516 0.01837 60 Ru -0.00552 0.00093 0.00429 61 Ru -0.00281 0.01996 0.03230 62 Ru 0.00037 0.00141 1.66487 63 Ru -0.00140 -0.00820 -2.37002 64 Ru -0.00729 -0.00396 0.36912 65 Ru 0.00802 -0.02483 -0.37821 66 Ru -0.00602 0.00303 0.00051 67 Ru 0.00013 0.00965 -0.00035 68 Ru 0.00031 0.01958 -0.00166 69 O 0.02750 0.01479 0.00503 70 O -0.01053 0.02322 0.03752 71 O 0.01094 0.00120 0.01639 72 O -0.00819 0.00388 0.01552 73 Ti -0.00552 0.00016 0.00385 74 Ti -0.00425 -0.01238 0.02692 75 O -0.06934 -0.02512 0.01046 76 H -0.03373 -0.03096 -0.03027 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi OORu O OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.196770 -0.010936 20.172213 ( 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 0.034683 -0.000220 23.340875 ( 0.0000, 0.0000, 0.0000) 9 O 3.188023 0.000815 22.706709 ( 0.0000, 0.0000, 0.0000) 10 O 1.242991 1.543376 21.389490 ( 0.0000, 0.0000, 0.0000) 11 O 5.148858 1.541284 21.395487 ( 0.0000, 0.0000, 0.0000) 12 O 0.001065 0.034067 25.897940 ( 0.0000, 0.0000, 0.0000) 13 O 4.437755 1.519464 24.590258 ( 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 3.200012 3.104496 20.172390 ( 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 0.003546 3.018865 23.334045 ( 0.0000, 0.0000, 0.0000) 23 O 3.192178 3.083511 22.707743 ( 0.0000, 0.0000, 0.0000) 24 O 1.243553 4.665283 21.416633 ( 0.0000, 0.0000, 0.0000) 25 O 5.151913 4.668774 21.417356 ( 0.0000, 0.0000, 0.0000) 26 O -0.133827 3.133252 25.876656 ( 0.0000, 0.0000, 0.0000) 27 O 4.442175 4.665018 24.558108 ( 0.0000, 0.0000, 0.0000) 28 O 1.960989 4.628605 24.628924 ( 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 3.195388 6.210474 20.179800 ( 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 0.011078 6.204749 23.384347 ( 0.0000, 0.0000, 0.0000) 38 O 3.189939 6.210123 22.727467 ( 0.0000, 0.0000, 0.0000) 39 O 1.238841 7.759238 21.408143 ( 0.0000, 0.0000, 0.0000) 40 O 5.149511 7.758132 21.417630 ( 0.0000, 0.0000, 0.0000) 41 O 0.002495 6.303573 25.952498 ( 0.0000, 0.0000, 0.0000) 42 O 4.426877 7.784268 24.605714 ( 0.0000, 0.0000, 0.0000) 43 O 1.981207 7.782848 24.609618 ( 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 -0.003638 -0.005296 21.407893 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197557 1.542301 21.440776 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204856 -0.008010 24.857630 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004834 1.541175 24.580211 ( 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 -0.000428 3.104077 21.436185 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199741 4.654323 21.449949 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207518 3.105682 24.807916 ( 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 -0.000418 6.213182 21.400273 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190563 7.767312 21.456554 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205269 6.216563 24.793812 ( 0.0000, 0.0000, 0.0000) 69 O 3.201999 6.182883 26.490640 ( 0.0000, 0.0000, 0.0000) 70 O 3.377044 3.091341 26.499713 ( 0.0000, 0.0000, 0.0000) 71 O 3.203850 0.015669 26.552269 ( 0.0000, 0.0000, 0.0000) 72 O 1.958642 1.564468 24.676424 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006751 7.879737 24.882916 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002753 4.949855 24.769432 ( 0.0000, 0.0000, 0.0000) 75 O 0.579626 3.108683 27.145528 ( 0.0000, 0.0000, 0.0000) 76 H -0.164070 3.001655 27.774644 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:45:50 -2.53 +inf -548.912781 3 1 iter: 2 18:46:47 -2.62 -2.73 -555.852693 3 1 iter: 3 18:47:44 -2.82 -1.66 -548.856779 3 1 iter: 4 18:48:41 -3.48 -3.15 -548.872887 2 1 iter: 5 18:49:38 -4.28 -2.92 -548.846088 3 1 iter: 6 18:50:34 -4.83 -3.28 -548.832320 3 1 iter: 7 18:51:31 -5.25 -3.41 -548.829403 2 1 iter: 8 18:52:28 -5.17 -3.36 -548.827845 2 1 iter: 9 18:53:25 -5.17 -3.65 -548.831861 2 1 iter: 10 18:54:21 -5.65 -3.42 -548.826236 3 1 iter: 11 18:55:18 -5.42 -3.67 -548.829791 3 1 iter: 12 18:56:15 -5.51 -3.78 -548.825282 3 1 iter: 13 18:57:12 -5.62 -3.72 -548.827984 2 1 iter: 14 18:58:09 -5.87 -3.83 -548.826588 2 1 iter: 15 18:59:05 -6.18 -4.17 -548.827724 2 1 iter: 16 19:00:02 -6.40 -4.02 -548.827227 2 1 iter: 17 19:00:59 -6.65 -4.25 -548.827500 2 1 iter: 18 19:01:55 -6.93 -4.33 -548.826697 2 1 iter: 19 19:02:52 -6.86 -4.10 -548.827705 2 1 iter: 20 19:03:49 -6.86 -4.20 -548.826693 2 1 iter: 21 19:04:45 -7.18 -4.30 -548.827215 2 1 iter: 22 19:05:42 -7.27 -4.51 -548.827111 2 1 iter: 23 19:06:39 -7.34 -4.61 -548.826978 2 1 iter: 24 19:07:36 -6.98 -4.67 -548.826416 2 1 iter: 25 19:08:32 -7.26 -4.46 -548.827041 2 1 iter: 26 19:09:29 -7.39 -4.80 -548.826438 2 1 iter: 27 19:10:26 -7.75 -4.45 -548.826834 2 1 Converged after 27 iterations. Dipole moment: (-54.865233, -50.669971, -0.162777) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +440.069359 Potential: -607.066806 External: +0.000000 XC: -406.473065 Entropy (-ST): -1.774377 Local: +25.530867 -------------------------- Free energy: -549.714022 Extrapolated: -548.826834 Dipole-layer corrected work functions: 5.686205, 6.180058 eV Fermi level: -5.93313 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.03865 0.49451 0 343 -6.01151 0.45767 0 344 -5.94575 0.35434 0 345 -5.89350 0.26813 1 342 -6.02138 0.47156 1 343 -6.00766 0.45211 1 344 -5.93638 0.33875 1 345 -5.91513 0.30342 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00316 0.00476 -0.34621 1 O 0.00072 0.01108 0.49240 2 O -0.45972 0.00103 -0.65984 3 O 0.46166 -0.00021 -0.65847 4 O -0.00153 0.01281 -0.00572 5 O -0.00404 -0.05270 0.17484 6 O -0.02226 -0.00461 -0.03469 7 O 0.02396 0.00154 -0.03544 8 O -0.03639 0.04295 0.00073 9 O -0.00590 0.00302 0.00207 10 O 0.00879 0.00567 0.00683 11 O -0.00150 -0.00387 0.00838 12 O -0.01525 -0.00098 -0.02858 13 O 0.00384 0.04432 0.02739 14 O 0.00387 -0.02110 -0.34053 15 O -0.00381 -0.00935 0.47787 16 O -0.45264 0.00215 -0.66411 17 O 0.45475 0.00420 -0.66448 18 O 0.00325 -0.00075 0.01468 19 O -0.01176 -0.08376 0.28023 20 O -0.02577 -0.00446 -0.03543 21 O 0.02790 -0.01351 -0.03716 22 O 0.00770 -0.04309 0.00958 23 O -0.02260 0.02931 0.01742 24 O -0.02074 0.01042 -0.00334 25 O 0.01069 0.00407 -0.00272 26 O 0.05859 -0.01399 0.00487 27 O -0.00601 -0.00592 0.03155 28 O 0.03176 -0.01139 0.01467 29 O -0.00262 -0.01754 -0.40603 30 O 0.00237 -0.00063 0.48466 31 O -0.45494 -0.00220 -0.66644 32 O 0.45421 -0.00129 -0.66591 33 O 0.00625 0.00174 0.00121 34 O -0.01191 -0.04406 0.22292 35 O -0.03124 -0.00891 -0.02815 36 O 0.03129 -0.00670 -0.03910 37 O -0.01680 0.00586 0.01327 38 O -0.00790 -0.00755 0.00407 39 O -0.00409 -0.00237 -0.00245 40 O 0.00611 -0.00186 -0.00492 41 O -0.01506 0.00266 -0.03577 42 O -0.01727 -0.00743 0.01215 43 O 0.00109 0.00685 0.01675 44 O 0.00021 -0.00043 1.40853 45 O -0.00256 0.00343 1.40761 46 O 0.00062 -0.00029 1.40229 47 Ru -0.00041 -0.00451 1.64166 48 Ru 0.00007 -0.00343 -2.37174 49 Ru -0.00725 -0.03549 0.34949 50 Ru 0.00780 0.05894 -0.33298 51 Ru 0.00296 0.01074 0.00154 52 Ru 0.00110 0.00819 0.01824 53 Ru -0.00642 0.01785 0.02412 54 Ru 0.00393 0.01550 0.00163 55 Ru -0.00187 0.00732 1.63647 56 Ru 0.00076 0.01279 -2.36637 57 Ru 0.00830 0.00394 0.35793 58 Ru 0.00418 0.05095 -0.33697 59 Ru -0.00226 -0.00655 0.02830 60 Ru -0.00810 0.00372 0.00385 61 Ru 0.00050 0.02023 0.04887 62 Ru 0.00037 0.00118 1.66407 63 Ru -0.00138 -0.00766 -2.36739 64 Ru -0.00725 -0.00262 0.38052 65 Ru 0.00871 -0.02326 -0.37008 66 Ru -0.00839 0.00439 0.00230 67 Ru 0.00068 0.01224 -0.00389 68 Ru 0.00225 0.01983 0.02056 69 O 0.02568 0.02511 0.00126 70 O -0.02847 0.01364 0.02021 71 O 0.00317 0.00003 0.00742 72 O -0.00271 0.02354 0.00540 73 Ti -0.00744 0.00954 0.00449 74 Ti -0.00388 -0.01329 -0.01348 75 O 0.00260 -0.01234 -0.00367 76 H -0.08037 -0.02882 -0.03627 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi OORu O OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.196987 -0.010811 20.172649 ( 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 0.034594 0.000707 23.340925 ( 0.0000, 0.0000, 0.0000) 9 O 3.187606 0.001560 22.707803 ( 0.0000, 0.0000, 0.0000) 10 O 1.242793 1.543885 21.389050 ( 0.0000, 0.0000, 0.0000) 11 O 5.149335 1.541566 21.395390 ( 0.0000, 0.0000, 0.0000) 12 O 0.000391 0.033783 25.897106 ( 0.0000, 0.0000, 0.0000) 13 O 4.437353 1.520951 24.590393 ( 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 3.200245 3.104551 20.172671 ( 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 0.003668 3.019346 23.334616 ( 0.0000, 0.0000, 0.0000) 23 O 3.191045 3.084068 22.708910 ( 0.0000, 0.0000, 0.0000) 24 O 1.243147 4.665774 21.416471 ( 0.0000, 0.0000, 0.0000) 25 O 5.151995 4.669098 21.417381 ( 0.0000, 0.0000, 0.0000) 26 O -0.131670 3.132388 25.876192 ( 0.0000, 0.0000, 0.0000) 27 O 4.441884 4.664825 24.559721 ( 0.0000, 0.0000, 0.0000) 28 O 1.961046 4.629602 24.630732 ( 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 3.195568 6.210728 20.180839 ( 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 0.010267 6.204826 23.386006 ( 0.0000, 0.0000, 0.0000) 38 O 3.189529 6.209546 22.728007 ( 0.0000, 0.0000, 0.0000) 39 O 1.239061 7.759144 21.408301 ( 0.0000, 0.0000, 0.0000) 40 O 5.149236 7.758084 21.418123 ( 0.0000, 0.0000, 0.0000) 41 O 0.002143 6.303316 25.953322 ( 0.0000, 0.0000, 0.0000) 42 O 4.426679 7.784970 24.605285 ( 0.0000, 0.0000, 0.0000) 43 O 1.981063 7.783702 24.609456 ( 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 -0.003504 -0.005208 21.408230 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197570 1.542713 21.441686 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204620 -0.007189 24.858484 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004882 1.541237 24.580240 ( 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 -0.000500 3.104301 21.436397 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199520 4.654153 21.450519 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207301 3.106452 24.810509 ( 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 -0.000608 6.213471 21.400886 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190605 7.767876 21.457049 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205145 6.217791 24.793838 ( 0.0000, 0.0000, 0.0000) 69 O 3.203136 6.183250 26.490280 ( 0.0000, 0.0000, 0.0000) 70 O 3.375667 3.092609 26.501995 ( 0.0000, 0.0000, 0.0000) 71 O 3.204403 0.015596 26.552810 ( 0.0000, 0.0000, 0.0000) 72 O 1.958600 1.564831 24.677157 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006409 7.878311 24.883665 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002452 4.948885 24.770526 ( 0.0000, 0.0000, 0.0000) 75 O 0.580219 3.107636 27.144996 ( 0.0000, 0.0000, 0.0000) 76 H -0.165776 3.000469 27.770808 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:12:38 -3.68 +inf -548.828765 2 1 iter: 2 19:13:35 -4.44 -3.74 -548.837580 3 1 iter: 3 19:14:32 -4.92 -2.89 -548.826773 3 1 iter: 4 19:15:28 -5.44 -3.78 -548.826857 2 1 iter: 5 19:16:25 -5.93 -4.02 -548.826970 2 1 iter: 6 19:17:22 -5.87 -4.05 -548.828437 2 1 iter: 7 19:18:19 -6.34 -4.02 -548.828343 2 1 iter: 8 19:19:15 -6.60 -4.23 -548.826867 2 1 iter: 9 19:20:12 -6.67 -4.38 -548.827888 2 1 iter: 10 19:21:09 -6.90 -4.53 -548.827608 2 1 iter: 11 19:22:06 -7.21 -4.71 -548.827668 2 1 iter: 12 19:23:02 -7.49 -4.90 -548.827726 2 1 Converged after 12 iterations. Dipole moment: (-54.829482, -50.849497, -0.162616) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +440.129249 Potential: -607.120177 External: +0.000000 XC: -406.480103 Entropy (-ST): -1.774580 Local: +25.530596 -------------------------- Free energy: -549.715016 Extrapolated: -548.827726 Dipole-layer corrected work functions: 5.686121, 6.179484 eV Fermi level: -5.93280 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.03811 0.49425 0 343 -6.01131 0.45784 0 344 -5.94576 0.35490 0 345 -5.89318 0.26815 1 342 -6.02099 0.47148 1 343 -6.00744 0.45226 1 344 -5.93615 0.33891 1 345 -5.91470 0.30324 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00313 0.00453 -0.34643 1 O 0.00063 0.01040 0.49369 2 O -0.45980 0.00086 -0.65968 3 O 0.46176 -0.00031 -0.65837 4 O -0.00127 0.01414 -0.00377 5 O -0.00391 -0.05429 0.17615 6 O -0.02224 -0.00467 -0.03430 7 O 0.02404 0.00133 -0.03470 8 O -0.03136 0.04057 -0.00097 9 O -0.00479 0.00385 -0.00096 10 O 0.01458 0.00473 0.01163 11 O -0.01039 -0.00275 0.01730 12 O -0.01740 0.00150 -0.01927 13 O 0.00559 0.04253 0.03285 14 O 0.00386 -0.02039 -0.34030 15 O -0.00385 -0.00895 0.47890 16 O -0.45287 0.00245 -0.66389 17 O 0.45495 0.00447 -0.66430 18 O 0.00386 0.00075 0.01353 19 O -0.01229 -0.08047 0.27780 20 O -0.02618 -0.00348 -0.03430 21 O 0.02853 -0.01259 -0.03552 22 O 0.01126 -0.03071 0.01166 23 O -0.02406 0.02592 0.01022 24 O -0.01581 0.00926 0.00311 25 O 0.00453 0.00078 0.00542 26 O 0.03338 -0.01044 -0.01161 27 O -0.00026 -0.00326 0.02544 28 O 0.02658 -0.01542 0.01871 29 O -0.00252 -0.01738 -0.40667 30 O 0.00230 -0.00049 0.48507 31 O -0.45508 -0.00237 -0.66623 32 O 0.45433 -0.00148 -0.66573 33 O 0.00674 0.00329 -0.00444 34 O -0.01276 -0.04135 0.22733 35 O -0.03121 -0.00948 -0.02722 36 O 0.03152 -0.00712 -0.03766 37 O -0.01246 -0.00175 0.00634 38 O -0.00956 -0.00772 0.00563 39 O -0.00812 0.00058 0.00524 40 O 0.00992 0.00163 0.00177 41 O -0.01085 0.00529 -0.02746 42 O -0.01454 -0.00304 0.01385 43 O 0.00042 0.00735 0.02167 44 O 0.00022 -0.00122 1.40894 45 O -0.00248 0.00396 1.40781 46 O 0.00065 -0.00007 1.40227 47 Ru -0.00041 -0.00503 1.64183 48 Ru 0.00001 -0.00333 -2.37060 49 Ru -0.00696 -0.03470 0.35523 50 Ru 0.00769 0.05840 -0.33104 51 Ru 0.00218 0.00702 -0.00380 52 Ru 0.00293 0.00740 0.01490 53 Ru -0.00318 0.01818 0.00630 54 Ru 0.00053 0.00226 -0.01223 55 Ru -0.00187 0.00767 1.63663 56 Ru 0.00075 0.01325 -2.36504 57 Ru 0.00869 0.00323 0.36277 58 Ru 0.00404 0.05089 -0.33371 59 Ru -0.00240 -0.00553 0.02475 60 Ru -0.00719 0.00555 0.00333 61 Ru 0.00126 0.01408 0.02109 62 Ru 0.00036 0.00132 1.66456 63 Ru -0.00131 -0.00824 -2.36622 64 Ru -0.00701 -0.00172 0.39032 65 Ru 0.00842 -0.02375 -0.36688 66 Ru -0.00623 0.00354 -0.00068 67 Ru 0.00034 0.01074 -0.00074 68 Ru 0.00113 0.01205 0.00613 69 O 0.02714 0.02374 0.01858 70 O -0.01289 0.00760 0.02115 71 O 0.00516 0.00060 0.01868 72 O -0.00348 0.03362 0.01881 73 Ti -0.00595 0.01766 -0.00844 74 Ti -0.00167 -0.00711 -0.02795 75 O 0.03658 -0.01334 0.01090 76 H -0.08495 -0.03247 -0.00957 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi OORu O OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.198072 -0.010361 20.174704 ( 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 0.035809 0.007048 23.342879 ( 0.0000, 0.0000, 0.0000) 9 O 3.185159 0.005146 22.712693 ( 0.0000, 0.0000, 0.0000) 10 O 1.242201 1.546337 21.387631 ( 0.0000, 0.0000, 0.0000) 11 O 5.151057 1.542979 21.396720 ( 0.0000, 0.0000, 0.0000) 12 O -0.002812 0.034275 25.896450 ( 0.0000, 0.0000, 0.0000) 13 O 4.435824 1.528415 24.590056 ( 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 3.201497 3.104608 20.173736 ( 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 0.005579 3.023231 23.339844 ( 0.0000, 0.0000, 0.0000) 23 O 3.184738 3.085960 22.713970 ( 0.0000, 0.0000, 0.0000) 24 O 1.241704 4.668001 21.416246 ( 0.0000, 0.0000, 0.0000) 25 O 5.151840 4.670391 21.418442 ( 0.0000, 0.0000, 0.0000) 26 O -0.126785 3.130015 25.883551 ( 0.0000, 0.0000, 0.0000) 27 O 4.441047 4.664567 24.565542 ( 0.0000, 0.0000, 0.0000) 28 O 1.960859 4.633488 24.641429 ( 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 3.196469 6.211923 20.185357 ( 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 0.007187 6.204128 23.393496 ( 0.0000, 0.0000, 0.0000) 38 O 3.186973 6.206369 22.730654 ( 0.0000, 0.0000, 0.0000) 39 O 1.239305 7.759063 21.410015 ( 0.0000, 0.0000, 0.0000) 40 O 5.148419 7.758174 21.422012 ( 0.0000, 0.0000, 0.0000) 41 O 0.001046 6.306202 25.958373 ( 0.0000, 0.0000, 0.0000) 42 O 4.426259 7.788848 24.603279 ( 0.0000, 0.0000, 0.0000) 43 O 1.980924 7.788180 24.609266 ( 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 -0.002995 -0.004480 21.410455 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197691 1.544441 21.445648 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204082 -0.002492 24.861569 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005126 1.543693 24.583038 ( 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 -0.000736 3.105640 21.439131 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198494 4.653125 21.453015 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206322 3.110558 24.822013 ( 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 -0.001487 6.214567 21.403966 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190420 7.770297 21.459644 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204924 6.223795 24.792899 ( 0.0000, 0.0000, 0.0000) 69 O 3.209796 6.184310 26.488746 ( 0.0000, 0.0000, 0.0000) 70 O 3.374351 3.097163 26.512370 ( 0.0000, 0.0000, 0.0000) 71 O 3.207868 0.016352 26.555612 ( 0.0000, 0.0000, 0.0000) 72 O 1.958013 1.568872 24.684603 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005302 7.875983 24.886913 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000869 4.947101 24.777492 ( 0.0000, 0.0000, 0.0000) 75 O 0.577892 3.100019 27.153711 ( 0.0000, 0.0000, 0.0000) 76 H -0.179635 2.991160 27.767565 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:25:12 -2.34 +inf -548.878070 3 1 iter: 2 19:26:09 -2.40 -2.61 -556.846461 3 1 iter: 3 19:27:05 -2.66 -1.68 -548.898402 3 1 iter: 4 19:28:02 -3.35 -2.89 -548.839500 3 1 iter: 5 19:28:59 -3.95 -3.16 -548.836087 3 1 iter: 6 19:29:56 -4.27 -3.36 -548.825873 3 1 iter: 7 19:30:52 -5.03 -3.33 -548.833966 3 1 iter: 8 19:31:49 -4.93 -3.47 -548.834559 3 1 iter: 9 19:32:46 -5.07 -3.42 -548.829603 2 1 iter: 10 19:33:42 -5.23 -3.77 -548.835422 2 1 iter: 11 19:34:39 -5.37 -3.35 -548.827302 3 1 iter: 12 19:35:36 -5.84 -3.91 -548.828380 2 1 iter: 13 19:36:32 -5.90 -3.81 -548.826867 3 1 iter: 14 19:37:29 -6.30 -3.93 -548.828875 3 1 iter: 15 19:38:25 -6.45 -4.26 -548.828361 2 1 iter: 16 19:39:22 -6.71 -4.35 -548.828478 2 1 iter: 17 19:40:19 -7.07 -4.44 -548.828796 2 1 iter: 18 19:41:15 -7.14 -4.31 -548.828184 2 1 iter: 19 19:42:12 -7.03 -4.11 -548.828087 2 1 iter: 20 19:43:09 -7.10 -4.48 -548.828680 2 1 iter: 21 19:44:05 -7.21 -4.71 -548.828614 2 1 iter: 22 19:45:02 -7.54 -4.78 -548.828504 2 1 Converged after 22 iterations. Dipole moment: (-54.653497, -52.096144, -0.163137) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +439.106292 Potential: -606.273094 External: +0.000000 XC: -406.298789 Entropy (-ST): -1.776341 Local: +25.525258 -------------------------- Free energy: -549.716674 Extrapolated: -548.828504 Dipole-layer corrected work functions: 5.686347, 6.181291 eV Fermi level: -5.93382 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.03982 0.49513 0 343 -6.01279 0.45852 0 344 -5.94788 0.35674 0 345 -5.89425 0.26823 1 342 -6.02162 0.47094 1 343 -6.00842 0.45221 1 344 -5.93729 0.33911 1 345 -5.91550 0.30289 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00303 0.00495 -0.34760 1 O 0.00023 0.00981 0.49885 2 O -0.45945 0.00083 -0.65988 3 O 0.46144 -0.00021 -0.65877 4 O -0.00346 0.02361 -0.01019 5 O -0.00482 -0.05711 0.19508 6 O -0.02200 -0.00430 -0.03511 7 O 0.02426 0.00139 -0.03452 8 O -0.03840 0.02214 -0.03302 9 O 0.00301 -0.00351 -0.03067 10 O 0.02818 -0.00344 0.02829 11 O -0.03651 -0.00159 0.03286 12 O -0.01339 0.00239 -0.00386 13 O 0.01153 0.01920 0.07593 14 O 0.00389 -0.01844 -0.34013 15 O -0.00414 -0.00861 0.48297 16 O -0.45289 0.00223 -0.66401 17 O 0.45479 0.00428 -0.66462 18 O -0.00144 0.00538 0.00913 19 O -0.01438 -0.07283 0.29495 20 O -0.02820 -0.00099 -0.03357 21 O 0.03121 -0.01012 -0.03269 22 O 0.00740 -0.01250 -0.03012 23 O -0.00340 0.02752 -0.00193 24 O 0.00092 0.00159 0.01433 25 O -0.00913 -0.00752 0.01573 26 O -0.00455 0.01248 -0.11793 27 O 0.01226 0.00375 0.01276 28 O 0.00898 -0.03517 0.01134 29 O -0.00237 -0.01780 -0.40727 30 O 0.00194 -0.00102 0.48808 31 O -0.45490 -0.00216 -0.66644 32 O 0.45400 -0.00137 -0.66603 33 O 0.00513 0.00784 -0.04771 34 O -0.01533 -0.03410 0.25629 35 O -0.03263 -0.01057 -0.02751 36 O 0.03378 -0.00790 -0.03573 37 O 0.01747 -0.01613 -0.02536 38 O -0.00582 0.00124 -0.01782 39 O -0.01229 0.00580 0.01504 40 O 0.02075 0.00818 -0.00902 41 O -0.00520 -0.02269 -0.04609 42 O -0.01324 -0.00702 0.02878 43 O -0.00164 0.00065 0.03779 44 O 0.00029 -0.00185 1.40818 45 O -0.00223 0.00431 1.40626 46 O 0.00084 0.00012 1.40033 47 Ru -0.00051 -0.00467 1.64134 48 Ru -0.00022 -0.00159 -2.37199 49 Ru -0.00539 -0.03344 0.37176 50 Ru 0.00736 0.05838 -0.31872 51 Ru -0.00040 0.01922 -0.01122 52 Ru -0.00202 0.01436 0.00042 53 Ru 0.00019 0.02419 -0.02718 54 Ru -0.00167 -0.00712 -0.01054 55 Ru -0.00190 0.00745 1.63625 56 Ru 0.00069 0.01192 -2.36280 57 Ru 0.01088 -0.00024 0.37244 58 Ru 0.00376 0.04696 -0.32029 59 Ru 0.00300 -0.00859 0.00786 60 Ru -0.01024 0.01265 -0.00145 61 Ru 0.00346 0.01976 -0.01328 62 Ru 0.00035 0.00099 1.66476 63 Ru -0.00104 -0.00859 -2.36393 64 Ru -0.00559 0.00354 0.41876 65 Ru 0.00764 -0.02463 -0.35747 66 Ru -0.00326 -0.00455 -0.02089 67 Ru -0.00129 -0.00422 -0.00721 68 Ru 0.00537 -0.01350 -0.00432 69 O 0.01835 0.00889 0.05265 70 O 0.00702 -0.02155 0.00779 71 O 0.00211 -0.00071 0.03184 72 O 0.00061 0.05320 0.02955 73 Ti -0.00655 0.03565 -0.03699 74 Ti 0.01111 0.01737 -0.06862 75 O -0.07792 -0.02032 0.11551 76 H 0.01479 -0.01797 0.01029 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O OTi OORu O OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.197878 -0.009987 20.174228 ( 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 0.034969 0.007365 23.342524 ( 0.0000, 0.0000, 0.0000) 9 O 3.185337 0.004723 22.711782 ( 0.0000, 0.0000, 0.0000) 10 O 1.242755 1.546087 21.388317 ( 0.0000, 0.0000, 0.0000) 11 O 5.150368 1.542722 21.397285 ( 0.0000, 0.0000, 0.0000) 12 O -0.002799 0.034611 25.896525 ( 0.0000, 0.0000, 0.0000) 13 O 4.436260 1.528396 24.591184 ( 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 3.201397 3.104617 20.173890 ( 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 0.005707 3.022126 23.339331 ( 0.0000, 0.0000, 0.0000) 23 O 3.185032 3.086359 22.713496 ( 0.0000, 0.0000, 0.0000) 24 O 1.241648 4.667886 21.416471 ( 0.0000, 0.0000, 0.0000) 25 O 5.151851 4.670179 21.418585 ( 0.0000, 0.0000, 0.0000) 26 O -0.127017 3.130466 25.882708 ( 0.0000, 0.0000, 0.0000) 27 O 4.441272 4.664619 24.565172 ( 0.0000, 0.0000, 0.0000) 28 O 1.961332 4.632363 24.640760 ( 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 3.196504 6.211872 20.184249 ( 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 0.007606 6.204004 23.392390 ( 0.0000, 0.0000, 0.0000) 38 O 3.187037 6.206628 22.730188 ( 0.0000, 0.0000, 0.0000) 39 O 1.238932 7.759139 21.410078 ( 0.0000, 0.0000, 0.0000) 40 O 5.148932 7.758275 21.421610 ( 0.0000, 0.0000, 0.0000) 41 O 0.000990 6.305983 25.956641 ( 0.0000, 0.0000, 0.0000) 42 O 4.425970 7.788265 24.604009 ( 0.0000, 0.0000, 0.0000) 43 O 1.981046 7.787805 24.610002 ( 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 -0.003041 -0.004138 21.410127 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197677 1.544479 21.445387 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204120 -0.002437 24.861202 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005194 1.543871 24.582946 ( 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 -0.000696 3.105277 21.439502 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198395 4.653432 21.452701 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206485 3.110638 24.821110 ( 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 -0.001541 6.214406 21.403357 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190397 7.770096 21.459180 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205095 6.223217 24.793233 ( 0.0000, 0.0000, 0.0000) 69 O 3.209721 6.184586 26.489454 ( 0.0000, 0.0000, 0.0000) 70 O 3.374808 3.096443 26.511380 ( 0.0000, 0.0000, 0.0000) 71 O 3.207630 0.016366 26.555652 ( 0.0000, 0.0000, 0.0000) 72 O 1.957940 1.569540 24.684580 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005310 7.877255 24.886076 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001110 4.947712 24.776179 ( 0.0000, 0.0000, 0.0000) 75 O 0.576564 3.100202 27.154812 ( 0.0000, 0.0000, 0.0000) 76 H -0.179370 2.991256 27.769204 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:47:14 -4.01 +inf -548.869762 3 1 iter: 2 19:48:11 -3.12 -2.91 -551.655158 3 1 iter: 3 19:49:08 -3.30 -1.83 -548.846403 3 1 iter: 4 19:50:04 -3.79 -3.04 -548.838582 2 1 iter: 5 19:51:01 -4.51 -3.35 -548.836370 3 1 iter: 6 19:51:58 -5.22 -3.78 -548.831301 3 1 iter: 7 19:52:55 -5.64 -4.06 -548.829196 2 1 iter: 8 19:53:52 -5.88 -3.81 -548.828980 2 1 iter: 9 19:54:48 -6.06 -4.02 -548.829734 2 1 iter: 10 19:55:45 -6.24 -4.35 -548.830152 2 1 iter: 11 19:56:42 -6.49 -4.34 -548.829641 2 1 iter: 12 19:57:39 -6.50 -4.24 -548.829065 2 1 iter: 13 19:58:35 -6.72 -4.19 -548.829801 2 1 iter: 14 19:59:32 -6.94 -4.65 -548.829921 2 1 iter: 15 20:00:29 -7.29 -4.52 -548.829420 2 1 iter: 16 20:01:25 -7.30 -4.52 -548.829920 2 1 iter: 17 20:02:22 -7.78 -4.87 -548.829822 2 1 Converged after 17 iterations. Dipole moment: (-54.652185, -52.160997, -0.163873) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +439.325542 Potential: -606.456253 External: +0.000000 XC: -406.335103 Entropy (-ST): -1.775722 Local: +25.523852 -------------------------- Free energy: -549.717683 Extrapolated: -548.829822 Dipole-layer corrected work functions: 5.685720, 6.182898 eV Fermi level: -5.93431 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.04010 0.49486 0 343 -6.01347 0.45878 0 344 -5.94780 0.35579 0 345 -5.89473 0.26821 1 342 -6.02232 0.47122 1 343 -6.00881 0.45206 1 344 -5.93797 0.33944 1 345 -5.91605 0.30299 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00308 0.00493 -0.34752 1 O 0.00035 0.00997 0.49824 2 O -0.45959 0.00073 -0.65921 3 O 0.46160 -0.00031 -0.65806 4 O -0.00190 0.01542 -0.00161 5 O -0.00460 -0.05449 0.19223 6 O -0.02194 -0.00397 -0.03478 7 O 0.02407 0.00181 -0.03445 8 O -0.02731 0.02594 -0.02748 9 O 0.00164 0.00278 -0.01448 10 O 0.01857 -0.00147 0.01920 11 O -0.02658 0.00256 0.02656 12 O -0.01639 0.00002 -0.00455 13 O 0.00493 0.02292 0.06098 14 O 0.00389 -0.01869 -0.34021 15 O -0.00412 -0.00879 0.48228 16 O -0.45300 0.00234 -0.66343 17 O 0.45492 0.00438 -0.66399 18 O 0.00034 0.00697 0.00858 19 O -0.01449 -0.07587 0.29743 20 O -0.02787 -0.00175 -0.03304 21 O 0.03080 -0.01089 -0.03215 22 O 0.00556 -0.00469 -0.01845 23 O -0.00911 0.02325 -0.00594 24 O 0.00042 0.00344 0.00944 25 O -0.00874 -0.00535 0.01382 26 O 0.00566 0.00789 -0.07066 27 O 0.01275 -0.00055 0.01355 28 O 0.00306 -0.01991 0.01635 29 O -0.00232 -0.01784 -0.40706 30 O 0.00193 -0.00087 0.48751 31 O -0.45498 -0.00216 -0.66585 32 O 0.45409 -0.00137 -0.66545 33 O 0.00415 0.00761 -0.02790 34 O -0.01565 -0.03489 0.24875 35 O -0.03218 -0.00995 -0.02708 36 O 0.03323 -0.00742 -0.03536 37 O 0.01074 -0.00502 -0.02487 38 O -0.00699 -0.00169 -0.00440 39 O -0.00826 0.00628 0.01200 40 O 0.01139 0.00669 -0.00547 41 O -0.00450 -0.00729 -0.02966 42 O -0.00832 -0.00004 0.01850 43 O -0.00662 0.00251 0.02975 44 O 0.00026 -0.00171 1.41048 45 O -0.00229 0.00413 1.40886 46 O 0.00082 0.00007 1.40280 47 Ru -0.00051 -0.00487 1.64253 48 Ru -0.00022 -0.00221 -2.36901 49 Ru -0.00557 -0.03313 0.36812 50 Ru 0.00740 0.05926 -0.31915 51 Ru -0.00048 0.01419 -0.00888 52 Ru -0.00262 0.01400 -0.00012 53 Ru -0.00147 0.01742 -0.01153 54 Ru -0.00199 -0.00975 -0.00360 55 Ru -0.00192 0.00744 1.63736 56 Ru 0.00071 0.01259 -2.36029 57 Ru 0.01102 0.00024 0.37424 58 Ru 0.00392 0.04696 -0.32089 59 Ru 0.00039 -0.00534 -0.00560 60 Ru -0.00719 0.01181 -0.00130 61 Ru 0.01099 0.01235 -0.00915 62 Ru 0.00034 0.00125 1.66579 63 Ru -0.00105 -0.00869 -2.36185 64 Ru -0.00519 0.00313 0.40931 65 Ru 0.00771 -0.02447 -0.35874 66 Ru -0.00098 -0.00406 -0.01493 67 Ru 0.00024 -0.00371 -0.01051 68 Ru -0.00163 -0.01402 0.00963 69 O 0.01911 0.00828 0.03551 70 O 0.00482 -0.01428 0.01264 71 O 0.00343 0.00003 0.01436 72 O 0.00511 0.04030 0.02999 73 Ti -0.00420 0.02238 -0.03367 74 Ti 0.01266 0.00606 -0.06141 75 O -0.03220 -0.02151 0.03224 76 H -0.02947 -0.02423 0.02275 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi OORu O OTi O O O O Ru Ou O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.197740 -0.008616 20.173674 ( 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 0.032634 0.011795 23.341366 ( 0.0000, 0.0000, 0.0000) 9 O 3.184945 0.005124 22.711196 ( 0.0000, 0.0000, 0.0000) 10 O 1.244362 1.546481 21.389938 ( 0.0000, 0.0000, 0.0000) 11 O 5.148699 1.542801 21.399890 ( 0.0000, 0.0000, 0.0000) 12 O -0.004356 0.035161 25.895784 ( 0.0000, 0.0000, 0.0000) 13 O 4.436876 1.532078 24.595643 ( 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 3.201636 3.104866 20.174842 ( 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 0.006872 3.020573 23.339808 ( 0.0000, 0.0000, 0.0000) 23 O 3.183146 3.088596 22.713915 ( 0.0000, 0.0000, 0.0000) 24 O 1.240898 4.668586 21.417375 ( 0.0000, 0.0000, 0.0000) 25 O 5.151720 4.670052 21.419904 ( 0.0000, 0.0000, 0.0000) 26 O -0.125068 3.130431 25.881292 ( 0.0000, 0.0000, 0.0000) 27 O 4.441685 4.664473 24.566897 ( 0.0000, 0.0000, 0.0000) 28 O 1.962520 4.630494 24.643539 ( 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 3.197020 6.212340 20.182646 ( 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 0.007641 6.203271 23.392093 ( 0.0000, 0.0000, 0.0000) 38 O 3.186086 6.206018 22.730049 ( 0.0000, 0.0000, 0.0000) 39 O 1.237714 7.759454 21.411533 ( 0.0000, 0.0000, 0.0000) 40 O 5.150294 7.758686 21.422384 ( 0.0000, 0.0000, 0.0000) 41 O 0.000291 6.306349 25.953790 ( 0.0000, 0.0000, 0.0000) 42 O 4.424879 7.788223 24.605508 ( 0.0000, 0.0000, 0.0000) 43 O 1.981137 7.788591 24.612432 ( 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 -0.002969 -0.002525 21.409864 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197633 1.545591 21.446168 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203841 -0.000192 24.861399 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005306 1.544955 24.583269 ( 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 -0.000706 3.104681 21.441589 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197620 4.654118 21.452731 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.206785 3.112776 24.823291 ( 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 -0.002049 6.214282 21.402853 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190304 7.770462 21.458562 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205317 6.223755 24.794244 ( 0.0000, 0.0000, 0.0000) 69 O 3.212448 6.185922 26.491144 ( 0.0000, 0.0000, 0.0000) 70 O 3.374935 3.096147 26.513201 ( 0.0000, 0.0000, 0.0000) 71 O 3.208393 0.016648 26.556694 ( 0.0000, 0.0000, 0.0000) 72 O 1.957451 1.573628 24.688267 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004851 7.879573 24.884660 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001404 4.948478 24.774266 ( 0.0000, 0.0000, 0.0000) 75 O 0.572017 3.097069 27.158301 ( 0.0000, 0.0000, 0.0000) 76 H -0.184054 2.987626 27.771706 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:04:31 -3.16 +inf -548.866282 3 1 iter: 2 20:05:28 -2.86 -2.77 -552.406997 3 1 iter: 3 20:06:25 -3.06 -1.85 -548.847511 3 1 iter: 4 20:07:22 -3.86 -3.02 -548.851873 3 1 iter: 5 20:08:19 -4.44 -3.26 -548.834100 3 1 iter: 6 20:09:15 -4.70 -3.67 -548.830179 2 1 iter: 7 20:10:12 -5.41 -3.56 -548.833248 2 1 iter: 8 20:11:08 -5.39 -3.82 -548.831500 3 1 iter: 9 20:12:05 -5.51 -3.95 -548.831375 2 1 iter: 10 20:13:02 -5.80 -3.90 -548.832664 2 1 iter: 11 20:13:59 -6.13 -4.05 -548.833230 2 1 iter: 12 20:14:55 -6.18 -3.71 -548.831629 2 1 iter: 13 20:15:52 -6.31 -4.26 -548.832812 2 1 iter: 14 20:16:49 -6.62 -4.31 -548.832670 2 1 iter: 15 20:17:45 -6.91 -4.29 -548.832630 2 1 iter: 16 20:18:42 -7.06 -4.35 -548.832553 2 1 iter: 17 20:19:39 -7.06 -4.50 -548.832386 2 1 iter: 18 20:20:35 -6.69 -4.41 -548.830663 2 1 iter: 19 20:21:32 -6.82 -4.02 -548.832224 2 1 iter: 20 20:22:29 -7.77 -4.75 -548.831920 2 1 Converged after 20 iterations. Dipole moment: (-54.578152, -52.930070, -0.164905) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +439.596652 Potential: -606.687724 External: +0.000000 XC: -406.381078 Entropy (-ST): -1.775285 Local: +25.527874 -------------------------- Free energy: -549.719562 Extrapolated: -548.831920 Dipole-layer corrected work functions: 5.686309, 6.186618 eV Fermi level: -5.93646 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.04228 0.49489 0 343 -6.01529 0.45830 0 344 -5.94986 0.35563 0 345 -5.89705 0.26848 1 342 -6.02453 0.47131 1 343 -6.01099 0.45210 1 344 -5.93988 0.33903 1 345 -5.91845 0.30340 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00309 0.00479 -0.34816 1 O 0.00047 0.01032 0.49837 2 O -0.46013 0.00057 -0.65936 3 O 0.46223 -0.00038 -0.65822 4 O 0.00008 0.00505 0.01400 5 O -0.00345 -0.04876 0.19292 6 O -0.02185 -0.00249 -0.03597 7 O 0.02391 0.00326 -0.03583 8 O 0.00086 -0.01512 -0.00453 9 O 0.00186 0.00508 0.01153 10 O -0.00449 -0.00271 -0.00078 11 O -0.01329 0.00965 0.00891 12 O -0.01327 0.00017 0.00829 13 O -0.00655 -0.00564 0.03667 14 O 0.00380 -0.01816 -0.34012 15 O -0.00423 -0.00906 0.48248 16 O -0.45365 0.00240 -0.66365 17 O 0.45554 0.00440 -0.66422 18 O -0.00164 0.01208 -0.00363 19 O -0.01533 -0.07872 0.31383 20 O -0.02794 -0.00277 -0.03420 21 O 0.03106 -0.01190 -0.03249 22 O -0.00363 0.02277 -0.02126 23 O 0.00664 0.00377 -0.00379 24 O 0.00863 -0.00112 -0.00396 25 O -0.01292 -0.00256 0.00261 26 O 0.00355 0.01653 -0.01600 27 O 0.01375 0.01160 0.00508 28 O -0.02097 0.02323 0.01090 29 O -0.00217 -0.01770 -0.40774 30 O 0.00154 -0.00104 0.48634 31 O -0.45545 -0.00207 -0.66614 32 O 0.45450 -0.00133 -0.66578 33 O -0.00122 0.00438 0.00026 34 O -0.01730 -0.03478 0.24498 35 O -0.03183 -0.00868 -0.02822 36 O 0.03305 -0.00626 -0.03593 37 O 0.01230 0.00735 -0.04298 38 O -0.00389 0.00981 0.00984 39 O 0.00776 0.00814 -0.00823 40 O -0.01281 0.00939 -0.01612 41 O -0.00050 0.00705 0.00171 42 O 0.00328 0.02430 0.00258 43 O -0.01886 0.00807 0.01254 44 O 0.00025 -0.00117 1.40868 45 O -0.00221 0.00375 1.40734 46 O 0.00087 -0.00046 1.40094 47 Ru -0.00053 -0.00502 1.64237 48 Ru -0.00036 -0.00276 -2.37258 49 Ru -0.00617 -0.03016 0.36524 50 Ru 0.00751 0.06249 -0.32099 51 Ru -0.00468 -0.00418 -0.00989 52 Ru -0.00427 0.01095 -0.00442 53 Ru 0.00473 0.00253 0.01756 54 Ru -0.00958 -0.00035 0.02328 55 Ru -0.00196 0.00741 1.63711 56 Ru 0.00070 0.01337 -2.36384 57 Ru 0.01161 -0.00026 0.37928 58 Ru 0.00421 0.04272 -0.32018 59 Ru -0.00308 0.00594 -0.03792 60 Ru -0.00057 0.00985 0.00012 61 Ru 0.02007 -0.00313 0.00305 62 Ru 0.00035 0.00143 1.66536 63 Ru -0.00093 -0.00900 -2.36590 64 Ru -0.00371 0.00406 0.39978 65 Ru 0.00731 -0.02424 -0.36105 66 Ru 0.00492 0.00122 -0.00454 67 Ru 0.00209 -0.00330 -0.00250 68 Ru -0.00725 -0.00763 0.02986 69 O 0.01556 -0.00112 0.01951 70 O 0.00612 -0.00614 0.03113 71 O 0.00150 0.00365 -0.01282 72 O 0.01462 -0.00642 -0.00076 73 Ti -0.00199 -0.01551 -0.02373 74 Ti 0.01427 0.00173 -0.02826 75 O -0.01765 -0.02690 -0.00359 76 H -0.07076 -0.03006 0.01209 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi OORu O O Ti O O O O Ru ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.198071 -0.007359 20.174447 ( 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 0.031880 0.015767 23.341617 ( 0.0000, 0.0000, 0.0000) 9 O 3.183673 0.006777 22.712588 ( 0.0000, 0.0000, 0.0000) 10 O 1.245051 1.547416 21.390602 ( 0.0000, 0.0000, 0.0000) 11 O 5.147914 1.543428 21.402524 ( 0.0000, 0.0000, 0.0000) 12 O -0.006902 0.036504 25.896648 ( 0.0000, 0.0000, 0.0000) 13 O 4.436801 1.536638 24.598450 ( 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 3.202218 3.105229 20.175797 ( 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 0.008371 3.021745 23.341398 ( 0.0000, 0.0000, 0.0000) 23 O 3.179620 3.090784 22.716065 ( 0.0000, 0.0000, 0.0000) 24 O 1.240256 4.669770 21.417603 ( 0.0000, 0.0000, 0.0000) 25 O 5.151087 4.670326 21.421040 ( 0.0000, 0.0000, 0.0000) 26 O -0.123031 3.131087 25.884861 ( 0.0000, 0.0000, 0.0000) 27 O 4.442187 4.664779 24.569820 ( 0.0000, 0.0000, 0.0000) 28 O 1.962804 4.631096 24.649855 ( 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 3.197665 6.213215 20.183048 ( 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 0.007091 6.202831 23.392811 ( 0.0000, 0.0000, 0.0000) 38 O 3.184315 6.204569 22.730963 ( 0.0000, 0.0000, 0.0000) 39 O 1.237303 7.759776 21.412593 ( 0.0000, 0.0000, 0.0000) 40 O 5.150479 7.759170 21.423597 ( 0.0000, 0.0000, 0.0000) 41 O -0.000493 6.308702 25.953516 ( 0.0000, 0.0000, 0.0000) 42 O 4.424083 7.790229 24.605765 ( 0.0000, 0.0000, 0.0000) 43 O 1.980876 7.791016 24.614316 ( 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 -0.002870 -0.001296 21.410394 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197505 1.547170 21.448056 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203743 0.003264 24.863025 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005570 1.547080 24.585770 ( 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 -0.000828 3.105007 21.442996 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196668 4.654336 21.453747 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207165 3.115703 24.828946 ( 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 -0.002606 6.214579 21.402937 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190111 7.771376 21.459257 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205401 6.226102 24.795089 ( 0.0000, 0.0000, 0.0000) 69 O 3.217297 6.186924 26.492100 ( 0.0000, 0.0000, 0.0000) 70 O 3.376547 3.097156 26.518535 ( 0.0000, 0.0000, 0.0000) 71 O 3.210373 0.017406 26.558347 ( 0.0000, 0.0000, 0.0000) 72 O 1.957274 1.577916 24.693626 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004125 7.881528 24.884398 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001354 4.949839 24.774827 ( 0.0000, 0.0000, 0.0000) 75 O 0.565125 3.091526 27.170823 ( 0.0000, 0.0000, 0.0000) 76 H -0.195901 2.980093 27.777675 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:24:42 -2.78 +inf -548.879775 3 1 iter: 2 20:25:39 -2.88 -2.86 -552.443285 3 1 iter: 3 20:26:36 -3.16 -1.78 -548.864674 3 1 iter: 4 20:27:32 -3.63 -2.83 -548.835749 3 1 iter: 5 20:28:29 -4.33 -3.40 -548.835828 3 1 iter: 6 20:29:26 -4.93 -3.53 -548.830849 3 1 iter: 7 20:30:23 -5.26 -3.51 -548.827812 3 1 iter: 8 20:31:20 -5.36 -3.38 -548.833306 3 1 iter: 9 20:32:16 -5.63 -3.77 -548.833450 2 1 iter: 10 20:33:13 -5.40 -3.84 -548.838316 2 1 iter: 11 20:34:10 -5.69 -3.49 -548.833980 3 1 iter: 12 20:35:07 -5.88 -3.57 -548.835116 3 1 iter: 13 20:36:03 -5.99 -3.88 -548.833346 3 1 iter: 14 20:37:00 -6.33 -4.12 -548.833063 2 1 iter: 15 20:37:57 -6.49 -4.31 -548.832961 2 1 iter: 16 20:38:54 -6.81 -4.44 -548.832764 2 1 iter: 17 20:39:50 -7.36 -4.46 -548.833243 2 1 iter: 18 20:40:47 -7.53 -4.22 -548.832703 2 1 Converged after 18 iterations. Dipole moment: (-54.484895, -53.881194, -0.166843) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +438.931272 Potential: -606.158357 External: +0.000000 XC: -406.248210 Entropy (-ST): -1.775604 Local: +25.530394 -------------------------- Free energy: -549.720505 Extrapolated: -548.832703 Dipole-layer corrected work functions: 5.685555, 6.191742 eV Fermi level: -5.93865 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.04445 0.49487 0 343 -6.01798 0.45903 0 344 -5.95183 0.35527 0 345 -5.89897 0.26806 1 342 -6.02699 0.47168 1 343 -6.01323 0.45218 1 344 -5.94241 0.33961 1 345 -5.92077 0.30362 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00296 0.00495 -0.34874 1 O 0.00031 0.01041 0.50015 2 O -0.45956 0.00034 -0.65935 3 O 0.46171 -0.00052 -0.65829 4 O -0.00007 0.00076 0.01795 5 O -0.00400 -0.04467 0.20553 6 O -0.02141 -0.00168 -0.03566 7 O 0.02374 0.00407 -0.03534 8 O 0.01271 -0.04990 0.01455 9 O 0.00755 -0.00374 0.00793 10 O -0.01921 -0.00607 -0.01382 11 O -0.00482 0.01420 -0.00888 12 O -0.00204 -0.01385 -0.00055 13 O -0.01825 -0.04948 0.03191 14 O 0.00376 -0.01770 -0.34012 15 O -0.00443 -0.00950 0.48406 16 O -0.45317 0.00234 -0.66367 17 O 0.45497 0.00432 -0.66434 18 O -0.00738 0.01645 -0.01811 19 O -0.01700 -0.07962 0.33125 20 O -0.02831 -0.00228 -0.03327 21 O 0.03195 -0.01149 -0.02995 22 O -0.01701 0.03241 -0.03169 23 O 0.05321 -0.02223 -0.00938 24 O 0.01080 -0.00925 -0.01161 25 O -0.00975 -0.00048 -0.00566 26 O 0.06618 0.02494 0.07597 27 O 0.00484 0.02317 -0.01656 28 O -0.02476 0.05380 -0.02145 29 O -0.00203 -0.01763 -0.40749 30 O 0.00110 -0.00077 0.48713 31 O -0.45485 -0.00182 -0.66619 32 O 0.45382 -0.00113 -0.66590 33 O -0.00710 -0.00291 0.00591 34 O -0.01957 -0.03320 0.24955 35 O -0.03193 -0.00767 -0.02830 36 O 0.03367 -0.00535 -0.03446 37 O 0.02212 0.01916 -0.05267 38 O 0.00606 0.02941 0.01089 39 O 0.00762 0.00946 -0.01817 40 O -0.01561 0.01131 -0.02375 41 O 0.00898 -0.00629 0.00588 42 O 0.00240 0.02674 -0.00667 43 O -0.01451 -0.00045 0.00717 44 O 0.00026 -0.00092 1.41081 45 O -0.00210 0.00304 1.40958 46 O 0.00098 -0.00040 1.40290 47 Ru -0.00059 -0.00492 1.64327 48 Ru -0.00050 -0.00280 -2.36880 49 Ru -0.00620 -0.02738 0.37680 50 Ru 0.00759 0.06232 -0.31606 51 Ru -0.00766 -0.01021 -0.01195 52 Ru -0.00505 0.00868 -0.00366 53 Ru 0.00113 -0.00780 0.01226 54 Ru -0.01454 0.00842 0.02401 55 Ru -0.00202 0.00697 1.63788 56 Ru 0.00071 0.01330 -2.35882 57 Ru 0.01249 -0.00085 0.38988 58 Ru 0.00436 0.04097 -0.31539 59 Ru -0.00871 0.00903 -0.04044 60 Ru 0.00603 0.01269 -0.00134 61 Ru 0.02327 -0.00597 0.01637 62 Ru 0.00034 0.00179 1.66626 63 Ru -0.00078 -0.00898 -2.36112 64 Ru -0.00264 0.00572 0.40819 65 Ru 0.00695 -0.02400 -0.35787 66 Ru 0.00478 0.00714 -0.00235 67 Ru 0.00353 -0.00098 0.01002 68 Ru -0.01326 0.00324 0.03574 69 O -0.00202 -0.00258 0.01258 70 O 0.00040 0.00162 0.03374 71 O -0.00865 0.00759 -0.01977 72 O 0.01376 -0.06254 -0.04153 73 Ti 0.00452 -0.01315 -0.02025 74 Ti 0.01810 -0.00004 -0.00972 75 O -0.08749 -0.01316 -0.09112 76 H -0.08502 -0.02825 -0.00345 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi OORu O O Ti O O O O Ru ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.198117 -0.007043 20.174995 ( 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 0.031670 0.014261 23.341605 ( 0.0000, 0.0000, 0.0000) 9 O 3.183675 0.006954 22.712829 ( 0.0000, 0.0000, 0.0000) 10 O 1.244798 1.547293 21.390433 ( 0.0000, 0.0000, 0.0000) 11 O 5.147715 1.543624 21.402492 ( 0.0000, 0.0000, 0.0000) 12 O -0.007443 0.036497 25.896826 ( 0.0000, 0.0000, 0.0000) 13 O 4.436558 1.536125 24.599218 ( 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 3.202168 3.105591 20.175787 ( 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 0.008037 3.022234 23.340262 ( 0.0000, 0.0000, 0.0000) 23 O 3.180037 3.090982 22.716288 ( 0.0000, 0.0000, 0.0000) 24 O 1.240369 4.669780 21.417192 ( 0.0000, 0.0000, 0.0000) 25 O 5.150759 4.670327 21.420782 ( 0.0000, 0.0000, 0.0000) 26 O -0.121953 3.131864 25.883922 ( 0.0000, 0.0000, 0.0000) 27 O 4.442492 4.665155 24.570207 ( 0.0000, 0.0000, 0.0000) 28 O 1.962573 4.632170 24.650012 ( 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 3.197655 6.213365 20.183164 ( 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 0.007322 6.203470 23.391351 ( 0.0000, 0.0000, 0.0000) 38 O 3.184214 6.204870 22.731245 ( 0.0000, 0.0000, 0.0000) 39 O 1.237703 7.759896 21.411940 ( 0.0000, 0.0000, 0.0000) 40 O 5.150000 7.759363 21.422634 ( 0.0000, 0.0000, 0.0000) 41 O -0.000552 6.308392 25.953131 ( 0.0000, 0.0000, 0.0000) 42 O 4.423893 7.790910 24.605696 ( 0.0000, 0.0000, 0.0000) 43 O 1.980431 7.791284 24.614691 ( 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 -0.002972 -0.001521 21.410045 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197393 1.547576 21.448331 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203756 0.003464 24.863509 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005492 1.546785 24.585882 ( 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 -0.001014 3.105204 21.441677 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196600 4.654650 21.453986 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207764 3.115696 24.829544 ( 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 -0.002562 6.214777 21.402372 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190198 7.771452 21.459578 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205139 6.226180 24.795860 ( 0.0000, 0.0000, 0.0000) 69 O 3.217805 6.187122 26.492766 ( 0.0000, 0.0000, 0.0000) 70 O 3.376709 3.097440 26.519742 ( 0.0000, 0.0000, 0.0000) 71 O 3.210391 0.017426 26.558539 ( 0.0000, 0.0000, 0.0000) 72 O 1.957716 1.577212 24.692805 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003963 7.881455 24.883785 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001777 4.950146 24.773467 ( 0.0000, 0.0000, 0.0000) 75 O 0.564562 3.091333 27.173305 ( 0.0000, 0.0000, 0.0000) 76 H -0.199105 2.978913 27.777824 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:42:57 -3.79 +inf -549.016295 3 1 iter: 2 20:43:54 -2.12 -2.41 -569.984738 4 1 iter: 3 20:44:50 -2.40 -1.46 -549.136913 4 1 iter: 4 20:45:47 -3.07 -2.43 -548.890546 3 1 iter: 5 20:46:44 -3.53 -2.88 -548.850384 3 1 iter: 6 20:47:41 -3.94 -3.13 -548.841528 3 1 iter: 7 20:48:38 -4.26 -3.61 -548.831399 3 1 iter: 8 20:49:34 -5.04 -3.60 -548.845137 3 1 iter: 9 20:50:31 -5.18 -3.28 -548.836032 2 1 iter: 10 20:51:28 -5.46 -3.91 -548.834841 2 1 iter: 11 20:52:25 -5.63 -4.02 -548.834174 2 1 iter: 12 20:53:22 -5.96 -4.09 -548.833898 2 1 iter: 13 20:54:19 -6.25 -4.30 -548.833203 2 1 iter: 14 20:55:15 -6.65 -4.30 -548.834343 2 1 iter: 15 20:56:12 -6.50 -4.10 -548.832605 2 1 iter: 16 20:57:09 -6.74 -4.30 -548.833002 2 1 iter: 17 20:58:06 -6.96 -4.58 -548.833212 2 1 iter: 18 20:59:02 -7.27 -4.76 -548.833176 2 1 iter: 19 21:00:00 -7.64 -4.73 -548.833203 2 1 Converged after 19 iterations. Dipole moment: (-54.483379, -53.805030, -0.168804) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +438.675359 Potential: -605.972375 External: +0.000000 XC: -406.180200 Entropy (-ST): -1.775826 Local: +25.531927 -------------------------- Free energy: -549.721116 Extrapolated: -548.833203 Dipole-layer corrected work functions: 5.685920, 6.198057 eV Fermi level: -5.94199 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.04756 0.49458 0 343 -6.02099 0.45856 0 344 -5.95541 0.35568 0 345 -5.90207 0.26768 1 342 -6.03014 0.47143 1 343 -6.01668 0.45234 1 344 -5.94555 0.33927 1 345 -5.92421 0.30378 Gap: 0.017 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00312 0.00486 -0.34836 1 O 0.00038 0.01009 0.50013 2 O -0.46035 0.00053 -0.65819 3 O 0.46250 -0.00029 -0.65713 4 O -0.00015 -0.00070 0.01553 5 O -0.00448 -0.04469 0.19806 6 O -0.02220 -0.00158 -0.03487 7 O 0.02446 0.00394 -0.03458 8 O 0.00899 -0.02284 0.00726 9 O 0.00379 0.00378 0.00235 10 O -0.01593 -0.00202 -0.00728 11 O -0.00234 0.00987 0.00070 12 O -0.01003 -0.00955 0.00083 13 O -0.00692 -0.02231 0.04170 14 O 0.00372 -0.01780 -0.33965 15 O -0.00441 -0.00896 0.48409 16 O -0.45397 0.00247 -0.66244 17 O 0.45576 0.00440 -0.66308 18 O -0.00618 0.01302 -0.01022 19 O -0.01734 -0.07901 0.31724 20 O -0.02860 -0.00213 -0.03323 21 O 0.03202 -0.01116 -0.03038 22 O -0.00525 0.02449 -0.01552 23 O 0.03571 -0.01047 -0.01531 24 O 0.00694 -0.00413 -0.00871 25 O -0.00312 0.00364 -0.00266 26 O 0.04806 -0.00005 0.09502 27 O -0.00136 0.01343 -0.00514 28 O -0.00747 0.03247 -0.00411 29 O -0.00204 -0.01740 -0.40771 30 O 0.00111 -0.00107 0.48698 31 O -0.45572 -0.00213 -0.66491 32 O 0.45470 -0.00145 -0.66464 33 O -0.00554 0.00207 0.00189 34 O -0.01963 -0.03375 0.24287 35 O -0.03289 -0.00748 -0.02724 36 O 0.03447 -0.00501 -0.03373 37 O 0.01361 0.01957 -0.04595 38 O 0.00197 0.01724 0.01054 39 O -0.00014 0.00984 -0.01101 40 O -0.00672 0.00912 -0.01467 41 O 0.00305 -0.00184 -0.00533 42 O -0.00367 0.01317 0.00020 43 O -0.00539 -0.00145 0.01651 44 O 0.00028 -0.00130 1.40800 45 O -0.00210 0.00346 1.40664 46 O 0.00090 -0.00065 1.39999 47 Ru -0.00059 -0.00513 1.64370 48 Ru -0.00050 -0.00244 -2.37072 49 Ru -0.00577 -0.02698 0.37900 50 Ru 0.00774 0.06188 -0.32242 51 Ru -0.00881 -0.00654 -0.00250 52 Ru -0.00980 0.00364 -0.00778 53 Ru -0.00270 -0.02409 0.00782 54 Ru -0.00803 0.02005 0.01287 55 Ru -0.00203 0.00756 1.63826 56 Ru 0.00078 0.01346 -2.36198 57 Ru 0.01299 -0.00029 0.38575 58 Ru 0.00451 0.04190 -0.32130 59 Ru -0.00442 0.00612 -0.01843 60 Ru 0.00343 0.00831 0.00400 61 Ru 0.00416 -0.00296 0.02542 62 Ru 0.00033 0.00147 1.66673 63 Ru -0.00074 -0.00950 -2.36353 64 Ru -0.00186 0.00620 0.40791 65 Ru 0.00681 -0.02386 -0.36220 66 Ru 0.00522 0.00300 -0.00569 67 Ru 0.00041 -0.00059 -0.00202 68 Ru -0.00101 0.00753 0.03484 69 O 0.01168 0.00267 0.02091 70 O -0.00143 0.00287 0.03358 71 O -0.00292 0.00730 -0.00304 72 O 0.00471 -0.03731 -0.02105 73 Ti 0.00004 -0.01755 -0.00014 74 Ti 0.00958 0.00012 0.00086 75 O -0.07568 -0.03404 -0.10932 76 H -0.05924 -0.02586 -0.02179 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi OORu O O Ti O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.198501 -0.005593 20.177079 ( 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 0.030952 0.014179 23.341869 ( 0.0000, 0.0000, 0.0000) 9 O 3.182891 0.008737 22.714617 ( 0.0000, 0.0000, 0.0000) 10 O 1.244342 1.547881 21.390139 ( 0.0000, 0.0000, 0.0000) 11 O 5.146851 1.544884 21.404061 ( 0.0000, 0.0000, 0.0000) 12 O -0.010554 0.036657 25.896867 ( 0.0000, 0.0000, 0.0000) 13 O 4.435559 1.538106 24.604282 ( 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 3.202337 3.106942 20.176109 ( 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 0.008262 3.025013 23.339046 ( 0.0000, 0.0000, 0.0000) 23 O 3.179358 3.092582 22.718097 ( 0.0000, 0.0000, 0.0000) 24 O 1.240211 4.670617 21.416432 ( 0.0000, 0.0000, 0.0000) 25 O 5.149702 4.670737 21.421134 ( 0.0000, 0.0000, 0.0000) 26 O -0.118083 3.132845 25.883716 ( 0.0000, 0.0000, 0.0000) 27 O 4.443148 4.666354 24.573408 ( 0.0000, 0.0000, 0.0000) 28 O 1.961984 4.635907 24.654852 ( 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 3.197959 6.214375 20.183990 ( 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 0.007489 6.204685 23.389028 ( 0.0000, 0.0000, 0.0000) 38 O 3.182850 6.204866 22.732815 ( 0.0000, 0.0000, 0.0000) 39 O 1.238138 7.760630 21.411437 ( 0.0000, 0.0000, 0.0000) 40 O 5.149109 7.760355 21.421649 ( 0.0000, 0.0000, 0.0000) 41 O -0.001154 6.308490 25.952623 ( 0.0000, 0.0000, 0.0000) 42 O 4.422856 7.794114 24.605631 ( 0.0000, 0.0000, 0.0000) 43 O 1.979228 7.793610 24.617048 ( 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 -0.003299 -0.001236 21.409851 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196848 1.549642 21.450193 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203499 0.005731 24.865594 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005069 1.547904 24.587686 ( 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 -0.001583 3.106038 21.439863 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195887 4.655563 21.455420 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209005 3.117827 24.835984 ( 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 -0.002767 6.215566 21.401810 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190289 7.772442 21.460821 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204594 6.228645 24.798523 ( 0.0000, 0.0000, 0.0000) 69 O 3.222517 6.188372 26.495390 ( 0.0000, 0.0000, 0.0000) 70 O 3.376666 3.099269 26.527637 ( 0.0000, 0.0000, 0.0000) 71 O 3.211782 0.018063 26.560338 ( 0.0000, 0.0000, 0.0000) 72 O 1.958492 1.577738 24.694477 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003056 7.880875 24.882602 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002655 4.950677 24.771914 ( 0.0000, 0.0000, 0.0000) 75 O 0.559327 3.085901 27.182230 ( 0.0000, 0.0000, 0.0000) 76 H -0.213270 2.971127 27.777274 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:02:09 -2.80 +inf -548.850898 3 1 iter: 2 21:03:06 -2.71 -2.77 -553.350119 3 1 iter: 3 21:04:03 -2.89 -1.81 -548.887938 3 1 iter: 4 21:05:00 -3.59 -2.90 -548.843699 3 1 iter: 5 21:05:57 -4.28 -3.21 -548.839435 3 1 iter: 6 21:06:53 -4.56 -3.51 -548.831970 3 1 iter: 7 21:07:50 -5.28 -3.41 -548.836712 3 1 iter: 8 21:08:47 -5.31 -3.70 -548.837191 2 1 iter: 9 21:09:44 -5.51 -3.60 -548.833603 2 1 iter: 10 21:10:40 -5.43 -3.63 -548.840134 2 1 iter: 11 21:11:37 -5.51 -3.44 -548.836275 2 1 iter: 12 21:12:34 -5.61 -3.81 -548.830988 3 1 iter: 13 21:13:31 -6.20 -3.90 -548.833367 3 1 iter: 14 21:14:28 -6.59 -4.26 -548.834034 2 1 iter: 15 21:15:24 -6.79 -4.24 -548.833910 2 1 iter: 16 21:16:21 -6.73 -4.51 -548.833709 2 1 iter: 17 21:17:18 -7.14 -4.73 -548.833804 2 1 iter: 18 21:18:14 -7.36 -4.71 -548.833545 2 1 iter: 19 21:19:11 -7.62 -4.66 -548.833594 2 1 Converged after 19 iterations. Dipole moment: (-54.417163, -54.262663, -0.171990) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +437.738053 Potential: -605.244406 External: +0.000000 XC: -405.977802 Entropy (-ST): -1.777339 Local: +25.539230 -------------------------- Free energy: -549.722263 Extrapolated: -548.833594 Dipole-layer corrected work functions: 5.686590, 6.208393 eV Fermi level: -5.94749 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.05241 0.49375 0 343 -6.02628 0.45826 0 344 -5.96146 0.35657 0 345 -5.90691 0.26660 1 342 -6.03557 0.47132 1 343 -6.02254 0.45285 1 344 -5.95094 0.33909 1 345 -5.92993 0.30414 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00308 0.00516 -0.34808 1 O 0.00020 0.00999 0.50201 2 O -0.46027 0.00048 -0.65939 3 O 0.46243 -0.00021 -0.65843 4 O -0.00172 -0.00081 0.00580 5 O -0.00628 -0.04172 0.19874 6 O -0.02273 -0.00121 -0.03450 7 O 0.02520 0.00389 -0.03398 8 O 0.01049 0.00119 0.00801 9 O 0.00412 0.00069 -0.01468 10 O -0.01826 0.00227 -0.00709 11 O 0.01197 -0.00132 -0.00777 12 O 0.00026 -0.01206 -0.01041 13 O 0.02017 -0.01022 0.02665 14 O 0.00365 -0.01756 -0.33957 15 O -0.00447 -0.00903 0.48637 16 O -0.45388 0.00249 -0.66369 17 O 0.45561 0.00429 -0.66435 18 O -0.00845 0.00764 -0.00796 19 O -0.01949 -0.07736 0.30873 20 O -0.02865 -0.00098 -0.03374 21 O 0.03231 -0.00969 -0.03037 22 O 0.00332 0.01398 0.01435 23 O 0.03949 -0.01131 -0.00064 24 O -0.00044 -0.00612 -0.00647 25 O 0.01195 0.01188 -0.00709 26 O 0.10281 -0.00294 0.15950 27 O -0.02390 0.00791 -0.00949 28 O 0.03990 -0.00729 -0.02553 29 O -0.00201 -0.01690 -0.40724 30 O 0.00076 -0.00095 0.48888 31 O -0.45573 -0.00212 -0.66613 32 O 0.45468 -0.00147 -0.66593 33 O -0.00901 0.00098 -0.00384 34 O -0.02102 -0.03240 0.23784 35 O -0.03408 -0.00582 -0.02667 36 O 0.03584 -0.00328 -0.03234 37 O 0.00837 0.02548 -0.01460 38 O 0.00664 0.01975 0.00926 39 O -0.01304 0.00877 -0.00520 40 O 0.00883 0.00324 -0.00346 41 O 0.00519 -0.00185 -0.01523 42 O -0.01411 -0.01635 0.00222 43 O 0.01825 -0.01756 0.02921 44 O 0.00029 -0.00171 1.40710 45 O -0.00205 0.00290 1.40589 46 O 0.00080 -0.00046 1.39919 47 Ru -0.00062 -0.00506 1.64211 48 Ru -0.00054 -0.00194 -2.37297 49 Ru -0.00502 -0.02473 0.39528 50 Ru 0.00818 0.05851 -0.32621 51 Ru -0.00916 0.00332 0.00229 52 Ru -0.01213 -0.00458 -0.00655 53 Ru -0.01637 -0.03143 0.00117 54 Ru 0.00352 0.01658 -0.01900 55 Ru -0.00209 0.00757 1.63662 56 Ru 0.00094 0.01307 -2.36481 57 Ru 0.01345 0.00185 0.38990 58 Ru 0.00490 0.04405 -0.32476 59 Ru -0.00537 0.00436 0.00650 60 Ru 0.00789 0.00742 0.00421 61 Ru -0.01609 -0.00195 0.04466 62 Ru 0.00032 0.00150 1.66507 63 Ru -0.00054 -0.00966 -2.36531 64 Ru -0.00100 0.00746 0.41597 65 Ru 0.00643 -0.02416 -0.36360 66 Ru 0.00162 0.00025 -0.02033 67 Ru -0.00343 0.00025 -0.00067 68 Ru 0.00448 0.01274 0.02968 69 O -0.00518 0.01637 0.01227 70 O -0.02318 0.01223 -0.04037 71 O -0.00650 0.00789 0.00536 72 O -0.01401 -0.01485 -0.01226 73 Ti 0.00016 0.01120 0.02452 74 Ti -0.00413 0.00239 0.01536 75 O -0.18989 -0.00970 -0.13659 76 H -0.00441 -0.02001 -0.05572 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi OORu O O Ti O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.198569 -0.005157 20.177816 ( 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 0.030998 0.014920 23.342002 ( 0.0000, 0.0000, 0.0000) 9 O 3.182858 0.009254 22.714995 ( 0.0000, 0.0000, 0.0000) 10 O 1.243971 1.548167 21.389943 ( 0.0000, 0.0000, 0.0000) 11 O 5.146468 1.545532 21.404609 ( 0.0000, 0.0000, 0.0000) 12 O -0.011450 0.036146 25.896254 ( 0.0000, 0.0000, 0.0000) 13 O 4.435334 1.538520 24.607392 ( 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 3.202181 3.107677 20.175816 ( 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 0.008390 3.026603 23.339059 ( 0.0000, 0.0000, 0.0000) 23 O 3.180274 3.092623 22.718394 ( 0.0000, 0.0000, 0.0000) 24 O 1.240288 4.670694 21.416373 ( 0.0000, 0.0000, 0.0000) 25 O 5.149455 4.671004 21.421509 ( 0.0000, 0.0000, 0.0000) 26 O -0.117429 3.132747 25.883231 ( 0.0000, 0.0000, 0.0000) 27 O 4.443021 4.667018 24.574115 ( 0.0000, 0.0000, 0.0000) 28 O 1.961933 4.637167 24.655888 ( 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 3.197852 6.214673 20.184032 ( 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 0.007960 6.205138 23.388199 ( 0.0000, 0.0000, 0.0000) 38 O 3.182591 6.205491 22.733511 ( 0.0000, 0.0000, 0.0000) 39 O 1.237825 7.761203 21.411637 ( 0.0000, 0.0000, 0.0000) 40 O 5.149143 7.760935 21.421686 ( 0.0000, 0.0000, 0.0000) 41 O -0.001103 6.308188 25.952567 ( 0.0000, 0.0000, 0.0000) 42 O 4.422421 7.795099 24.605760 ( 0.0000, 0.0000, 0.0000) 43 O 1.979005 7.794054 24.618442 ( 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 -0.003623 -0.000945 21.409790 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196468 1.550340 21.450495 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203161 0.006009 24.866030 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004561 1.548516 24.588032 ( 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 -0.001882 3.106394 21.439476 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195856 4.656116 21.455779 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209256 3.118542 24.838680 ( 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 -0.002759 6.215818 21.401809 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190299 7.772735 21.461135 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204357 6.229664 24.799957 ( 0.0000, 0.0000, 0.0000) 69 O 3.223859 6.188957 26.496700 ( 0.0000, 0.0000, 0.0000) 70 O 3.375611 3.099881 26.530062 ( 0.0000, 0.0000, 0.0000) 71 O 3.212045 0.018469 26.560710 ( 0.0000, 0.0000, 0.0000) 72 O 1.958475 1.577528 24.695135 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002871 7.880191 24.882187 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003002 4.950489 24.771966 ( 0.0000, 0.0000, 0.0000) 75 O 0.556474 3.083400 27.181504 ( 0.0000, 0.0000, 0.0000) 76 H -0.216758 2.968403 27.774736 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:21:21 -3.59 +inf -548.956621 3 1 iter: 2 21:22:17 -2.52 -2.60 -561.351530 3 1 iter: 3 21:23:14 -2.74 -1.56 -548.929183 3 1 iter: 4 21:24:11 -3.31 -2.67 -548.843866 3 1 iter: 5 21:25:08 -3.94 -3.29 -548.844297 3 1 iter: 6 21:26:05 -4.59 -3.59 -548.834890 3 1 iter: 7 21:27:01 -5.04 -3.65 -548.833469 2 1 iter: 8 21:27:58 -5.18 -3.52 -548.832979 2 1 iter: 9 21:28:55 -5.43 -3.88 -548.834269 2 1 iter: 10 21:29:52 -5.65 -4.20 -548.835453 2 1 iter: 11 21:30:49 -6.05 -3.96 -548.833115 3 1 iter: 12 21:31:45 -6.05 -4.09 -548.833530 2 1 iter: 13 21:32:42 -6.14 -3.92 -548.834760 2 1 iter: 14 21:33:39 -6.50 -4.27 -548.834566 2 1 iter: 15 21:34:36 -6.79 -4.35 -548.834036 2 1 iter: 16 21:35:32 -6.84 -4.31 -548.834753 2 1 iter: 17 21:36:29 -7.25 -4.56 -548.834315 2 1 iter: 18 21:37:26 -7.36 -4.55 -548.834457 2 1 iter: 19 21:38:22 -7.54 -4.82 -548.834278 2 1 Converged after 19 iterations. Dipole moment: (-54.421982, -54.425437, -0.171791) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +437.726253 Potential: -605.235514 External: +0.000000 XC: -405.984134 Entropy (-ST): -1.777837 Local: +25.548034 -------------------------- Free energy: -549.723197 Extrapolated: -548.834278 Dipole-layer corrected work functions: 5.686317, 6.207514 eV Fermi level: -5.94692 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.05147 0.49328 0 343 -6.02578 0.45836 0 344 -5.96116 0.35704 0 345 -5.90609 0.26622 1 342 -6.03515 0.47155 1 343 -6.02215 0.45313 1 344 -5.95047 0.33926 1 345 -5.92946 0.30431 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00312 0.00559 -0.34806 1 O 0.00010 0.01001 0.50177 2 O -0.46007 0.00046 -0.65941 3 O 0.46221 -0.00020 -0.65848 4 O -0.00311 -0.00074 0.00055 5 O -0.00793 -0.03994 0.19884 6 O -0.02292 -0.00141 -0.03382 7 O 0.02552 0.00345 -0.03359 8 O 0.00679 -0.00249 0.00601 9 O 0.00182 0.00242 -0.01730 10 O -0.01667 0.00496 -0.00551 11 O 0.01580 -0.00467 -0.01028 12 O 0.00444 -0.00653 -0.00690 13 O 0.02863 -0.00566 0.00750 14 O 0.00358 -0.01748 -0.33948 15 O -0.00441 -0.00909 0.48664 16 O -0.45363 0.00251 -0.66378 17 O 0.45538 0.00426 -0.66441 18 O -0.00723 0.00280 -0.00130 19 O -0.02096 -0.07570 0.30802 20 O -0.02833 -0.00050 -0.03426 21 O 0.03194 -0.00900 -0.03147 22 O 0.00342 0.01149 0.02021 23 O 0.02824 -0.00484 0.00262 24 O -0.00129 -0.00404 -0.00727 25 O 0.01438 0.01540 -0.01159 26 O 0.07481 0.00347 0.11203 27 O -0.02743 0.00148 -0.00365 28 O 0.05010 -0.01998 -0.02631 29 O -0.00210 -0.01681 -0.40703 30 O 0.00074 -0.00097 0.48917 31 O -0.45551 -0.00216 -0.66620 32 O 0.45446 -0.00150 -0.66600 33 O -0.00858 0.00248 -0.00239 34 O -0.02156 -0.03169 0.23917 35 O -0.03435 -0.00498 -0.02604 36 O 0.03600 -0.00237 -0.03184 37 O 0.00323 0.02272 0.00657 38 O 0.00801 0.01587 0.00472 39 O -0.00726 0.00588 -0.00991 40 O 0.00637 -0.00139 -0.00513 41 O 0.00288 -0.00086 -0.01433 42 O -0.01527 -0.02543 0.00127 43 O 0.01792 -0.02023 0.03056 44 O 0.00026 -0.00189 1.40853 45 O -0.00209 0.00266 1.40747 46 O 0.00072 -0.00033 1.40084 47 Ru -0.00063 -0.00500 1.64259 48 Ru -0.00045 -0.00183 -2.37143 49 Ru -0.00445 -0.02422 0.39937 50 Ru 0.00855 0.05766 -0.32707 51 Ru -0.00660 0.00779 0.00736 52 Ru -0.01061 -0.00418 -0.00236 53 Ru -0.01504 -0.02322 0.00204 54 Ru 0.01208 0.00654 -0.03269 55 Ru -0.00211 0.00758 1.63718 56 Ru 0.00100 0.01288 -2.36386 57 Ru 0.01332 0.00349 0.38843 58 Ru 0.00520 0.04423 -0.32527 59 Ru -0.00259 0.00394 0.01395 60 Ru 0.00716 0.00249 0.01073 61 Ru -0.02178 -0.00421 0.01242 62 Ru 0.00031 0.00145 1.66552 63 Ru -0.00046 -0.00956 -2.36369 64 Ru -0.00092 0.00746 0.41611 65 Ru 0.00652 -0.02463 -0.36366 66 Ru 0.00107 -0.00195 -0.02534 67 Ru -0.00476 -0.00155 0.00050 68 Ru 0.01056 0.00181 0.01973 69 O -0.00959 0.02174 0.01447 70 O -0.03184 0.01810 -0.03525 71 O -0.00905 0.00656 0.01076 72 O -0.01594 -0.00279 -0.01148 73 Ti -0.00243 0.02444 0.02528 74 Ti -0.01108 0.00308 -0.00052 75 O -0.12849 -0.00607 -0.11585 76 H -0.02076 -0.02169 -0.03890 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi OORu O O Ti O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.198286 -0.004429 20.178628 ( 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 0.030236 0.014928 23.341360 ( 0.0000, 0.0000, 0.0000) 9 O 3.183709 0.009404 22.714300 ( 0.0000, 0.0000, 0.0000) 10 O 1.243039 1.548349 21.389563 ( 0.0000, 0.0000, 0.0000) 11 O 5.145764 1.546368 21.404445 ( 0.0000, 0.0000, 0.0000) 12 O -0.012178 0.033979 25.893144 ( 0.0000, 0.0000, 0.0000) 13 O 4.435773 1.537568 24.614566 ( 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 3.201355 3.109240 20.175054 ( 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 0.007862 3.028345 23.337930 ( 0.0000, 0.0000, 0.0000) 23 O 3.184638 3.092374 22.717730 ( 0.0000, 0.0000, 0.0000) 24 O 1.240497 4.670256 21.416180 ( 0.0000, 0.0000, 0.0000) 25 O 5.149671 4.671686 21.421574 ( 0.0000, 0.0000, 0.0000) 26 O -0.115637 3.131745 25.876357 ( 0.0000, 0.0000, 0.0000) 27 O 4.442019 4.668043 24.574759 ( 0.0000, 0.0000, 0.0000) 28 O 1.963228 4.638319 24.653644 ( 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 3.197203 6.214991 20.183151 ( 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 0.009252 6.206765 23.385887 ( 0.0000, 0.0000, 0.0000) 38 O 3.183217 6.208132 22.734396 ( 0.0000, 0.0000, 0.0000) 39 O 1.237092 7.762433 21.411318 ( 0.0000, 0.0000, 0.0000) 40 O 5.149581 7.761982 21.420525 ( 0.0000, 0.0000, 0.0000) 41 O -0.000851 6.304841 25.950642 ( 0.0000, 0.0000, 0.0000) 42 O 4.421172 7.795148 24.606649 ( 0.0000, 0.0000, 0.0000) 43 O 1.978772 7.793068 24.621821 ( 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 -0.004482 -0.000506 21.409090 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195524 1.551188 21.450117 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202076 0.004439 24.866167 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003528 1.548030 24.585585 ( 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 -0.002500 3.106680 21.438160 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196277 4.657597 21.456162 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209271 3.118414 24.840759 ( 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 -0.002470 6.216104 21.400916 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190431 7.772843 21.460927 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204062 6.230026 24.803527 ( 0.0000, 0.0000, 0.0000) 69 O 3.223963 6.190863 26.500356 ( 0.0000, 0.0000, 0.0000) 70 O 3.370143 3.101027 26.531938 ( 0.0000, 0.0000, 0.0000) 71 O 3.211043 0.018748 26.561030 ( 0.0000, 0.0000, 0.0000) 72 O 1.958253 1.575359 24.692992 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002550 7.877612 24.880970 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003740 4.948622 24.769743 ( 0.0000, 0.0000, 0.0000) 75 O 0.555100 3.081057 27.168020 ( 0.0000, 0.0000, 0.0000) 76 H -0.217140 2.966842 27.761115 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:40:32 -2.90 +inf -548.960473 3 1 iter: 2 21:41:29 -2.47 -2.61 -560.938817 4 1 iter: 3 21:42:25 -2.72 -1.57 -548.939617 3 1 iter: 4 21:43:22 -3.25 -2.59 -548.835736 3 1 iter: 5 21:44:19 -3.90 -3.36 -548.840534 3 1 iter: 6 21:45:16 -4.43 -3.16 -548.830972 3 1 iter: 7 21:46:12 -4.83 -3.26 -548.829903 2 1 iter: 8 21:47:09 -4.74 -3.18 -548.840354 3 1 iter: 9 21:48:06 -5.22 -3.39 -548.838505 2 1 iter: 10 21:49:02 -5.01 -3.54 -548.843225 2 1 iter: 11 21:49:59 -5.27 -3.36 -548.833893 3 1 iter: 12 21:50:56 -5.34 -3.62 -548.838540 3 1 iter: 13 21:51:53 -5.54 -3.74 -548.834687 2 1 iter: 14 21:52:50 -6.12 -3.99 -548.835948 2 1 iter: 15 21:53:47 -6.02 -3.94 -548.834423 2 1 iter: 16 21:54:43 -6.30 -3.99 -548.836303 2 1 iter: 17 21:55:40 -6.35 -4.07 -548.834821 2 1 iter: 18 21:56:37 -6.63 -4.33 -548.835315 2 1 iter: 19 21:57:34 -6.74 -4.57 -548.835163 2 1 iter: 20 21:58:30 -6.94 -4.71 -548.835097 2 1 iter: 21 21:59:27 -7.51 -4.60 -548.835079 2 1 Converged after 21 iterations. Dipole moment: (-54.431144, -54.315065, -0.169881) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +438.494995 Potential: -605.833117 External: +0.000000 XC: -406.161850 Entropy (-ST): -1.778793 Local: +25.554290 -------------------------- Free energy: -549.724476 Extrapolated: -548.835079 Dipole-layer corrected work functions: 5.687001, 6.202404 eV Fermi level: -5.94470 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.04812 0.49181 0 343 -6.02303 0.45760 0 344 -5.96008 0.35892 0 345 -5.90381 0.26612 1 342 -6.03307 0.47173 1 343 -6.02028 0.45363 1 344 -5.94799 0.33881 1 345 -5.92746 0.30466 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00324 0.00621 -0.34878 1 O -0.00004 0.01035 0.50000 2 O -0.46008 0.00043 -0.66023 3 O 0.46217 -0.00018 -0.65926 4 O -0.00665 -0.00188 -0.01033 5 O -0.00990 -0.03573 0.19007 6 O -0.02327 -0.00162 -0.03299 7 O 0.02580 0.00284 -0.03339 8 O 0.00498 -0.01775 -0.00744 9 O -0.00533 0.00523 -0.00919 10 O -0.00835 0.00932 -0.00126 11 O 0.01575 -0.01005 -0.01670 12 O 0.01505 0.01171 0.00575 13 O 0.03603 -0.00247 -0.02745 14 O 0.00350 -0.01740 -0.34039 15 O -0.00411 -0.00940 0.48618 16 O -0.45349 0.00254 -0.66479 17 O 0.45536 0.00417 -0.66528 18 O -0.00272 -0.00577 0.01362 19 O -0.02303 -0.07264 0.29808 20 O -0.02741 -0.00017 -0.03543 21 O 0.03050 -0.00811 -0.03466 22 O 0.00198 0.01081 0.02849 23 O -0.01206 0.01210 0.01567 24 O 0.00136 0.00234 -0.00536 25 O 0.00932 0.01726 -0.01691 26 O 0.00868 0.03577 -0.01467 27 O -0.02050 -0.00972 0.00901 28 O 0.02793 -0.02290 -0.00798 29 O -0.00229 -0.01611 -0.40739 30 O 0.00088 -0.00082 0.48912 31 O -0.45547 -0.00223 -0.66709 32 O 0.45449 -0.00151 -0.66684 33 O -0.00621 0.00493 0.00809 34 O -0.02073 -0.03174 0.23041 35 O -0.03472 -0.00315 -0.02536 36 O 0.03572 -0.00063 -0.03237 37 O -0.00748 0.01182 0.03819 38 O 0.00750 0.00624 -0.00283 39 O 0.00735 -0.00120 -0.01671 40 O -0.00483 -0.01073 -0.00488 41 O -0.00033 0.00980 0.00598 42 O -0.00537 -0.03074 -0.00008 43 O 0.00418 -0.01654 0.02249 44 O 0.00017 -0.00210 1.40592 45 O -0.00222 0.00207 1.40546 46 O 0.00045 -0.00016 1.39904 47 Ru -0.00061 -0.00498 1.64070 48 Ru -0.00022 -0.00198 -2.37468 49 Ru -0.00375 -0.02386 0.40141 50 Ru 0.00951 0.05637 -0.33198 51 Ru 0.00213 0.00712 0.01412 52 Ru -0.00161 0.00008 0.00472 53 Ru -0.00004 0.00473 0.01548 54 Ru 0.02258 -0.01426 -0.03950 55 Ru -0.00214 0.00759 1.63535 56 Ru 0.00107 0.01267 -2.36900 57 Ru 0.01182 0.00839 0.38436 58 Ru 0.00601 0.04378 -0.32991 59 Ru 0.00378 0.00647 0.01777 60 Ru 0.00406 -0.00709 0.01637 61 Ru -0.01570 -0.01181 -0.04186 62 Ru 0.00030 0.00141 1.66344 63 Ru -0.00040 -0.00924 -2.36744 64 Ru -0.00193 0.00594 0.40896 65 Ru 0.00705 -0.02553 -0.36782 66 Ru 0.00198 0.00114 -0.02161 67 Ru -0.00695 -0.00390 0.00770 68 Ru 0.01615 -0.02721 0.00122 69 O -0.01653 0.03117 0.01549 70 O -0.03038 0.02227 -0.00013 71 O -0.01242 0.00406 0.01286 72 O -0.01401 0.03011 -0.01010 73 Ti -0.00586 0.04331 0.02507 74 Ti -0.01778 0.01208 -0.03040 75 O -0.00900 -0.02797 0.01312 76 H -0.04169 -0.02624 0.00160 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi OORu O O Ti O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.198277 -0.003832 20.179124 ( 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 0.029904 0.015155 23.341301 ( 0.0000, 0.0000, 0.0000) 9 O 3.183391 0.010098 22.714583 ( 0.0000, 0.0000, 0.0000) 10 O 1.242777 1.548764 21.389528 ( 0.0000, 0.0000, 0.0000) 11 O 5.145664 1.546627 21.404864 ( 0.0000, 0.0000, 0.0000) 12 O -0.013098 0.034135 25.892936 ( 0.0000, 0.0000, 0.0000) 13 O 4.436246 1.538495 24.616520 ( 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 3.201318 3.109694 20.175376 ( 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 0.008096 3.029363 23.338207 ( 0.0000, 0.0000, 0.0000) 23 O 3.184448 3.093180 22.718635 ( 0.0000, 0.0000, 0.0000) 24 O 1.240363 4.670576 21.415920 ( 0.0000, 0.0000, 0.0000) 25 O 5.149577 4.672181 21.421527 ( 0.0000, 0.0000, 0.0000) 26 O -0.113976 3.132481 25.875696 ( 0.0000, 0.0000, 0.0000) 27 O 4.441727 4.668334 24.576063 ( 0.0000, 0.0000, 0.0000) 28 O 1.963985 4.638909 24.655045 ( 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 3.197177 6.215432 20.183373 ( 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 0.009237 6.207464 23.385671 ( 0.0000, 0.0000, 0.0000) 38 O 3.182874 6.208389 22.734954 ( 0.0000, 0.0000, 0.0000) 39 O 1.237081 7.762765 21.411045 ( 0.0000, 0.0000, 0.0000) 40 O 5.149464 7.762225 21.420237 ( 0.0000, 0.0000, 0.0000) 41 O -0.001063 6.304848 25.950110 ( 0.0000, 0.0000, 0.0000) 42 O 4.420488 7.795577 24.606789 ( 0.0000, 0.0000, 0.0000) 43 O 1.978625 7.793487 24.623436 ( 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 -0.004627 -0.000083 21.409201 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195236 1.551948 21.450862 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201788 0.005259 24.867121 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003745 1.548263 24.585214 ( 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 -0.002699 3.107015 21.438098 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196116 4.657943 21.456909 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209327 3.119105 24.842804 ( 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 -0.002559 6.216378 21.400210 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.190334 7.773175 21.461417 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204154 6.230618 24.804772 ( 0.0000, 0.0000, 0.0000) 69 O 3.225409 6.192082 26.501691 ( 0.0000, 0.0000, 0.0000) 70 O 3.369183 3.102123 26.534320 ( 0.0000, 0.0000, 0.0000) 71 O 3.211298 0.019080 26.561909 ( 0.0000, 0.0000, 0.0000) 72 O 1.958067 1.576230 24.693611 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002115 7.878231 24.880939 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003726 4.949010 24.768760 ( 0.0000, 0.0000, 0.0000) 75 O 0.552529 3.078622 27.170624 ( 0.0000, 0.0000, 0.0000) 76 H -0.222646 2.963434 27.760179 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:01:37 -3.55 +inf -549.081464 3 1 iter: 2 22:02:34 -2.21 -2.43 -573.352394 3 1 iter: 3 22:03:31 -2.42 -1.47 -548.999848 3 1 iter: 4 22:04:28 -3.04 -2.57 -548.844901 3 1 iter: 5 22:05:25 -3.60 -3.36 -548.848012 3 1 iter: 6 22:06:22 -4.17 -3.46 -548.837211 3 1 iter: 7 22:07:19 -4.60 -3.58 -548.834354 2 1 iter: 8 22:08:15 -4.88 -3.51 -548.834027 2 1 iter: 9 22:09:12 -5.19 -3.74 -548.835477 2 1 iter: 10 22:10:09 -5.37 -3.99 -548.836895 2 1 iter: 11 22:11:05 -5.88 -4.01 -548.834641 2 1 iter: 12 22:12:02 -6.01 -4.05 -548.835363 2 1 iter: 13 22:12:59 -6.31 -4.45 -548.835600 2 1 iter: 14 22:13:55 -6.51 -4.59 -548.835728 2 1 iter: 15 22:14:52 -6.80 -4.43 -548.835438 2 1 iter: 16 22:15:49 -6.93 -4.24 -548.835598 2 1 iter: 17 22:16:45 -7.26 -4.91 -548.835702 2 1 iter: 18 22:17:42 -7.54 -4.86 -548.835459 2 1 Converged after 18 iterations. Dipole moment: (-54.447026, -54.540178, -0.171476) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +438.299755 Potential: -605.671165 External: +0.000000 XC: -406.121202 Entropy (-ST): -1.779156 Local: +25.546732 -------------------------- Free energy: -549.725037 Extrapolated: -548.835459 Dipole-layer corrected work functions: 5.686376, 6.206620 eV Fermi level: -5.94650 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.04951 0.49129 0 343 -6.02508 0.45796 0 344 -5.96225 0.35953 0 345 -5.90542 0.26581 1 342 -6.03506 0.47200 1 343 -6.02233 0.45399 1 344 -5.94997 0.33912 1 345 -5.92937 0.30486 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00322 0.00650 -0.34796 1 O -0.00010 0.01018 0.50085 2 O -0.46068 0.00041 -0.65924 3 O 0.46277 -0.00017 -0.65827 4 O -0.00732 -0.00244 -0.00826 5 O -0.01039 -0.03412 0.19169 6 O -0.02355 -0.00127 -0.03253 7 O 0.02608 0.00314 -0.03293 8 O 0.00826 -0.01387 -0.00522 9 O -0.00649 0.00294 -0.00650 10 O -0.00794 0.00975 0.00240 11 O 0.01508 -0.00577 -0.01464 12 O 0.01773 0.01740 0.00963 13 O 0.02767 -0.01287 -0.04024 14 O 0.00344 -0.01726 -0.33958 15 O -0.00408 -0.00938 0.48715 16 O -0.45408 0.00269 -0.66382 17 O 0.45595 0.00428 -0.66429 18 O -0.00298 -0.00735 0.01332 19 O -0.02386 -0.07161 0.29874 20 O -0.02773 0.00024 -0.03485 21 O 0.03085 -0.00765 -0.03407 22 O 0.00025 0.01246 0.02483 23 O -0.00706 0.00855 0.01649 24 O -0.00018 0.00198 -0.00262 25 O 0.00840 0.01460 -0.01425 26 O 0.04148 0.03255 0.03708 27 O -0.01732 -0.00595 0.00250 28 O 0.01796 -0.02009 -0.01465 29 O -0.00230 -0.01583 -0.40633 30 O 0.00082 -0.00068 0.49004 31 O -0.45605 -0.00237 -0.66611 32 O 0.45508 -0.00165 -0.66587 33 O -0.00660 0.00107 0.01010 34 O -0.02110 -0.03101 0.22426 35 O -0.03517 -0.00272 -0.02485 36 O 0.03616 -0.00028 -0.03185 37 O -0.00654 0.01331 0.03208 38 O 0.00809 0.00777 -0.00452 39 O 0.00245 -0.00135 -0.01391 40 O -0.00235 -0.00868 -0.00165 41 O 0.00109 0.01336 0.00694 42 O -0.00205 -0.02145 -0.00242 43 O 0.00601 -0.01609 0.01723 44 O 0.00015 -0.00239 1.40884 45 O -0.00221 0.00208 1.40851 46 O 0.00044 -0.00020 1.40185 47 Ru -0.00062 -0.00520 1.64341 48 Ru -0.00024 -0.00205 -2.37072 49 Ru -0.00366 -0.02269 0.40704 50 Ru 0.00980 0.05552 -0.33053 51 Ru 0.00260 -0.00058 0.00741 52 Ru 0.00187 -0.00080 0.00233 53 Ru 0.00330 -0.00193 0.01102 54 Ru 0.01430 -0.00380 -0.02507 55 Ru -0.00215 0.00775 1.63804 56 Ru 0.00107 0.01297 -2.36555 57 Ru 0.01153 0.00964 0.39069 58 Ru 0.00627 0.04290 -0.32964 59 Ru 0.00241 0.00644 0.01749 60 Ru 0.00595 -0.00601 0.01112 61 Ru -0.00866 -0.01281 -0.03387 62 Ru 0.00028 0.00149 1.66620 63 Ru -0.00038 -0.00952 -2.36369 64 Ru -0.00208 0.00612 0.41401 65 Ru 0.00714 -0.02503 -0.36759 66 Ru 0.00318 0.00493 -0.01055 67 Ru -0.00479 -0.00200 0.00790 68 Ru 0.00939 -0.02636 0.00749 69 O -0.02022 0.03572 0.00657 70 O -0.03003 0.01870 -0.02909 71 O -0.01317 0.00649 0.01100 72 O -0.00570 0.01906 -0.01259 73 Ti -0.00201 0.03344 0.02351 74 Ti -0.01267 0.01397 -0.01800 75 O -0.07634 -0.01818 -0.00280 76 H -0.03329 -0.02164 0.00069 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi O ORu O O Ti O O O ORu ORu O O ORu O ORu Ru O ORu O O Ru O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O ORu 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 3.198239 -0.000948 20.181781 ( 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 0.029712 0.018313 23.342553 ( 0.0000, 0.0000, 0.0000) 9 O 3.181025 0.014123 22.716349 ( 0.0000, 0.0000, 0.0000) 10 O 1.241144 1.551409 21.389492 ( 0.0000, 0.0000, 0.0000) 11 O 5.145574 1.548129 21.407769 ( 0.0000, 0.0000, 0.0000) 12 O -0.017700 0.036759 25.894091 ( 0.0000, 0.0000, 0.0000) 13 O 4.439053 1.543846 24.624951 ( 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 3.201236 3.111745 20.177156 ( 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 0.010258 3.036366 23.342390 ( 0.0000, 0.0000, 0.0000) 23 O 3.182413 3.097101 22.723997 ( 0.0000, 0.0000, 0.0000) 24 O 1.239768 4.672394 21.414649 ( 0.0000, 0.0000, 0.0000) 25 O 5.149013 4.675087 21.421519 ( 0.0000, 0.0000, 0.0000) 26 O -0.108675 3.137640 25.879676 ( 0.0000, 0.0000, 0.0000) 27 O 4.440057 4.670141 24.582190 ( 0.0000, 0.0000, 0.0000) 28 O 1.967735 4.641703 24.664309 ( 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 3.196957 6.217762 20.185115 ( 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 0.009241 6.210823 23.385940 ( 0.0000, 0.0000, 0.0000) 38 O 3.180689 6.209392 22.738013 ( 0.0000, 0.0000, 0.0000) 39 O 1.236615 7.764682 21.409979 ( 0.0000, 0.0000, 0.0000) 40 O 5.148949 7.763524 21.420001 ( 0.0000, 0.0000, 0.0000) 41 O -0.001855 6.307935 25.948430 ( 0.0000, 0.0000, 0.0000) 42 O 4.417242 7.798180 24.607133 ( 0.0000, 0.0000, 0.0000) 43 O 1.978391 7.796057 24.632306 ( 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 -0.005374 0.002503 21.410856 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193738 1.555938 21.454942 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200619 0.010369 24.872347 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005168 1.551752 24.585899 ( 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 -0.003643 3.109197 21.439491 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195344 4.659328 21.461062 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209448 3.123324 24.854269 ( 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 -0.003051 6.217860 21.397146 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189499 7.774916 21.464377 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204970 6.234180 24.811122 ( 0.0000, 0.0000, 0.0000) 69 O 3.233886 6.198723 26.508028 ( 0.0000, 0.0000, 0.0000) 70 O 3.366328 3.107776 26.546657 ( 0.0000, 0.0000, 0.0000) 71 O 3.213211 0.021800 26.566635 ( 0.0000, 0.0000, 0.0000) 72 O 1.956844 1.582467 24.699639 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000084 7.884182 24.881469 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003155 4.952647 24.766317 ( 0.0000, 0.0000, 0.0000) 75 O 0.533658 3.063072 27.192809 ( 0.0000, 0.0000, 0.0000) 76 H -0.256278 2.942082 27.763782 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:19:52 -2.13 +inf -548.895498 3 1 iter: 2 22:20:49 -2.57 -2.78 -553.763087 3 1 iter: 3 22:21:46 -2.97 -1.72 -548.899762 3 1 iter: 4 22:22:42 -3.46 -2.65 -548.832316 3 1 iter: 5 22:23:39 -4.11 -3.19 -548.839703 3 1 iter: 6 22:24:39 -4.55 -2.98 -548.831047 3 1 iter: 7 22:25:37 -4.64 -2.98 -548.826904 3 1 iter: 8 22:26:34 -4.57 -2.99 -548.849118 3 1 iter: 9 22:27:31 -5.07 -3.12 -548.834608 3 1 iter: 10 22:28:27 -4.96 -3.52 -548.850173 2 1 iter: 11 22:29:24 -4.88 -3.13 -548.831415 3 1 iter: 12 22:30:21 -4.97 -3.39 -548.839097 3 1 iter: 13 22:31:17 -5.22 -3.65 -548.838176 3 1 iter: 14 22:32:14 -5.55 -3.59 -548.835678 2 1 iter: 15 22:33:11 -5.83 -4.00 -548.836384 2 1 iter: 16 22:34:07 -6.18 -4.03 -548.836774 2 1 iter: 17 22:35:04 -6.43 -3.94 -548.835099 2 1 iter: 18 22:36:01 -6.73 -4.23 -548.835947 2 1 iter: 19 22:36:57 -6.81 -4.18 -548.836177 2 1 iter: 20 22:37:54 -6.72 -4.00 -548.835080 2 1 iter: 21 22:38:51 -6.81 -4.39 -548.835256 2 1 iter: 22 22:39:47 -6.79 -4.52 -548.835058 2 1 iter: 23 22:40:44 -6.60 -4.59 -548.834548 2 1 iter: 24 22:41:40 -7.01 -4.46 -548.835442 2 1 iter: 25 22:42:37 -7.03 -4.27 -548.835631 2 1 iter: 26 22:43:34 -7.28 -4.34 -548.834979 2 1 iter: 27 22:44:31 -7.46 -4.70 -548.835094 2 1 Converged after 27 iterations. Dipole moment: (-54.632711, -56.120905, -0.179335) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +437.024756 Potential: -604.705599 External: +0.000000 XC: -405.828644 Entropy (-ST): -1.779968 Local: +25.564377 -------------------------- Free energy: -549.725078 Extrapolated: -548.835094 Dipole-layer corrected work functions: 5.686465, 6.230552 eV Fermi level: -5.95851 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.06030 0.48972 0 343 -6.03736 0.45834 0 344 -5.97661 0.36341 0 345 -5.91659 0.26447 1 342 -6.04765 0.47279 1 343 -6.03524 0.45529 1 344 -5.96229 0.33963 1 345 -5.94184 0.30562 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00314 0.00736 -0.34782 1 O -0.00030 0.01006 0.50469 2 O -0.45960 0.00042 -0.65874 3 O 0.46162 -0.00004 -0.65774 4 O -0.01179 -0.00726 -0.00644 5 O -0.01364 -0.02613 0.20145 6 O -0.02508 0.00016 -0.03138 7 O 0.02728 0.00440 -0.03206 8 O 0.01025 -0.02059 -0.00205 9 O -0.00918 -0.00379 -0.00403 10 O 0.00450 0.01554 0.01986 11 O 0.00280 0.01665 -0.00170 12 O 0.02437 0.02749 0.02564 13 O -0.03739 -0.04302 -0.07233 14 O 0.00316 -0.01558 -0.33894 15 O -0.00390 -0.01010 0.49216 16 O -0.45288 0.00280 -0.66340 17 O 0.45473 0.00424 -0.66379 18 O -0.00801 -0.01044 0.00474 19 O -0.02804 -0.06456 0.30712 20 O -0.02918 0.00209 -0.03311 21 O 0.03184 -0.00569 -0.03284 22 O -0.01576 0.00676 -0.03100 23 O 0.01994 -0.00297 0.02772 24 O -0.00082 0.00031 0.00828 25 O -0.00088 0.00284 -0.00185 26 O 0.10840 -0.03629 0.14482 27 O 0.00413 0.01973 -0.00529 28 O -0.01866 0.00904 -0.02294 29 O -0.00259 -0.01441 -0.40714 30 O 0.00068 -0.00020 0.49462 31 O -0.45471 -0.00252 -0.66559 32 O 0.45380 -0.00182 -0.66535 33 O -0.00702 -0.01324 0.00370 34 O -0.02306 -0.02750 0.20393 35 O -0.03761 -0.00044 -0.02245 36 O 0.03821 0.00181 -0.02954 37 O -0.00568 0.00747 -0.00602 38 O 0.00646 0.01989 -0.00738 39 O -0.00448 0.00096 -0.00444 40 O -0.00009 0.00158 0.00665 41 O 0.00328 0.00292 0.02188 42 O 0.02355 0.02564 -0.00275 43 O 0.00383 -0.00671 -0.02558 44 O 0.00013 -0.00263 1.40611 45 O -0.00208 0.00110 1.40637 46 O 0.00037 -0.00062 1.39923 47 Ru -0.00075 -0.00519 1.64076 48 Ru -0.00026 -0.00219 -2.36934 49 Ru -0.00290 -0.01734 0.43188 50 Ru 0.01177 0.05179 -0.32232 51 Ru 0.00487 -0.03277 -0.03530 52 Ru 0.00911 -0.01137 -0.02811 53 Ru 0.02913 -0.04911 -0.00876 54 Ru -0.02160 0.04809 0.05127 55 Ru -0.00224 0.00760 1.63527 56 Ru 0.00096 0.01312 -2.36499 57 Ru 0.01072 0.01444 0.40887 58 Ru 0.00817 0.03155 -0.32776 59 Ru 0.00867 0.00602 0.00121 60 Ru 0.00174 0.00046 -0.01295 61 Ru 0.01745 -0.00433 -0.02979 62 Ru 0.00019 0.00169 1.66368 63 Ru -0.00035 -0.00965 -2.36119 64 Ru -0.00216 0.00946 0.43324 65 Ru 0.00850 -0.01644 -0.36681 66 Ru 0.00787 0.01506 0.02810 67 Ru 0.00130 0.00406 -0.01898 68 Ru -0.01501 -0.03518 0.03858 69 O -0.01909 0.01974 -0.01384 70 O -0.03758 0.01439 -0.05646 71 O -0.01272 0.01991 0.01263 72 O 0.01481 -0.01958 -0.00713 73 Ti 0.01194 -0.03821 0.02535 74 Ti 0.00741 0.02116 0.03085 75 O -0.21887 0.00766 -0.13462 76 H 0.02757 -0.00312 -0.04579 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi O ORu O O Ti O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru Ou O O O O ORu Ru O O ORu O ORu Ru O O ORu 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 3.197983 -0.001957 20.180994 ( 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 0.030333 0.017011 23.342123 ( 0.0000, 0.0000, 0.0000) 9 O 3.181768 0.013049 22.715523 ( 0.0000, 0.0000, 0.0000) 10 O 1.241090 1.551030 21.389388 ( 0.0000, 0.0000, 0.0000) 11 O 5.145916 1.547925 21.406450 ( 0.0000, 0.0000, 0.0000) 12 O -0.015816 0.035881 25.893539 ( 0.0000, 0.0000, 0.0000) 13 O 4.438652 1.541376 24.622788 ( 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 3.200901 3.111314 20.176514 ( 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 0.009454 3.035588 23.341650 ( 0.0000, 0.0000, 0.0000) 23 O 3.184258 3.095629 22.722639 ( 0.0000, 0.0000, 0.0000) 24 O 1.240183 4.671705 21.415010 ( 0.0000, 0.0000, 0.0000) 25 O 5.149394 4.674791 21.421285 ( 0.0000, 0.0000, 0.0000) 26 O -0.110708 3.136108 25.877586 ( 0.0000, 0.0000, 0.0000) 27 O 4.439855 4.669906 24.580289 ( 0.0000, 0.0000, 0.0000) 28 O 1.967071 4.640940 24.660663 ( 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 3.196597 6.217086 20.184736 ( 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 0.009463 6.210410 23.386220 ( 0.0000, 0.0000, 0.0000) 38 O 3.181748 6.210094 22.737276 ( 0.0000, 0.0000, 0.0000) 39 O 1.236595 7.764464 21.410036 ( 0.0000, 0.0000, 0.0000) 40 O 5.149115 7.763222 21.420131 ( 0.0000, 0.0000, 0.0000) 41 O -0.001348 6.306696 25.949418 ( 0.0000, 0.0000, 0.0000) 42 O 4.418181 7.797101 24.607047 ( 0.0000, 0.0000, 0.0000) 43 O 1.978624 7.794629 24.630546 ( 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 -0.005335 0.001669 21.410375 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193959 1.554723 21.453308 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200966 0.007912 24.870921 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004641 1.550912 24.584945 ( 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 -0.003349 3.108921 21.439237 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195891 4.659037 21.460097 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209113 3.121669 24.850349 ( 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 -0.002663 6.217610 21.397932 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189612 7.774329 21.463492 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204864 6.232508 24.810319 ( 0.0000, 0.0000, 0.0000) 69 O 3.230749 6.197733 26.506969 ( 0.0000, 0.0000, 0.0000) 70 O 3.365072 3.106874 26.542931 ( 0.0000, 0.0000, 0.0000) 71 O 3.212074 0.021425 26.565461 ( 0.0000, 0.0000, 0.0000) 72 O 1.956874 1.580298 24.697331 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000720 7.882103 24.881980 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003118 4.951638 24.767084 ( 0.0000, 0.0000, 0.0000) 75 O 0.537776 3.066363 27.182472 ( 0.0000, 0.0000, 0.0000) 76 H -0.246323 2.947527 27.759540 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:46:40 -3.08 +inf -548.904204 3 1 iter: 2 22:47:37 -2.86 -2.84 -553.009636 4 1 iter: 3 22:48:34 -3.02 -1.75 -548.870435 3 1 iter: 4 22:49:31 -3.68 -2.91 -548.863819 3 1 iter: 5 22:50:28 -4.26 -3.27 -548.867867 3 1 iter: 6 22:51:24 -4.91 -3.06 -548.842711 3 1 iter: 7 22:52:21 -5.40 -3.55 -548.839141 2 1 iter: 8 22:53:17 -5.47 -3.66 -548.835805 2 1 iter: 9 22:54:14 -5.56 -3.56 -548.839864 3 1 iter: 10 22:55:11 -5.62 -3.71 -548.839158 2 1 iter: 11 22:56:08 -5.93 -3.57 -548.838386 3 1 iter: 12 22:57:04 -5.80 -3.82 -548.835833 3 1 iter: 13 22:58:01 -5.96 -3.88 -548.837258 2 1 iter: 14 22:58:58 -6.28 -4.28 -548.835874 2 1 iter: 15 22:59:55 -6.67 -4.18 -548.836176 2 1 iter: 16 23:00:51 -6.68 -4.07 -548.836747 2 1 iter: 17 23:01:48 -6.99 -4.40 -548.836949 2 1 iter: 18 23:02:45 -7.29 -4.67 -548.836590 2 1 iter: 19 23:03:42 -7.46 -4.82 -548.836702 2 1 Converged after 19 iterations. Dipole moment: (-54.626948, -55.589820, -0.176629) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +437.552874 Potential: -605.102438 External: +0.000000 XC: -405.962418 Entropy (-ST): -1.779551 Local: +25.565056 -------------------------- Free energy: -549.726477 Extrapolated: -548.836702 Dipole-layer corrected work functions: 5.686298, 6.222177 eV Fermi level: -5.95424 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.05599 0.48966 0 343 -6.03299 0.45820 0 344 -5.97213 0.36308 0 345 -5.91261 0.26495 1 342 -6.04333 0.47272 1 343 -6.03085 0.45512 1 344 -5.95793 0.33949 1 345 -5.93740 0.30533 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00319 0.00712 -0.34757 1 O -0.00017 0.00991 0.50253 2 O -0.46058 0.00043 -0.65898 3 O 0.46260 -0.00011 -0.65798 4 O -0.00993 -0.00293 -0.00721 5 O -0.01370 -0.02802 0.19645 6 O -0.02493 -0.00052 -0.03115 7 O 0.02714 0.00373 -0.03247 8 O 0.00497 -0.01674 -0.00304 9 O -0.01121 0.00110 -0.00383 10 O 0.00816 0.01070 0.02010 11 O 0.00173 0.00907 0.00162 12 O 0.01677 0.02620 0.02226 13 O -0.02639 -0.02569 -0.06356 14 O 0.00320 -0.01555 -0.33879 15 O -0.00376 -0.00988 0.49010 16 O -0.45388 0.00285 -0.66369 17 O 0.45578 0.00433 -0.66405 18 O -0.00277 -0.01067 0.01155 19 O -0.02737 -0.06401 0.30263 20 O -0.02902 0.00163 -0.03343 21 O 0.03154 -0.00606 -0.03416 22 O -0.01240 0.00565 -0.02027 23 O -0.00063 0.01014 0.01743 24 O 0.00034 0.00597 0.00981 25 O -0.00222 0.00151 -0.00018 26 O 0.04310 -0.01025 0.03828 27 O 0.01240 0.00747 0.00465 28 O -0.02025 0.00100 -0.01377 29 O -0.00263 -0.01474 -0.40661 30 O 0.00094 -0.00022 0.49300 31 O -0.45572 -0.00259 -0.66585 32 O 0.45483 -0.00184 -0.66558 33 O -0.00355 -0.00793 0.00310 34 O -0.02175 -0.02757 0.21080 35 O -0.03706 -0.00118 -0.02268 36 O 0.03749 0.00108 -0.03081 37 O -0.00803 0.00225 0.00381 38 O 0.00498 0.01019 -0.00931 39 O 0.00311 -0.00315 -0.00521 40 O -0.00315 -0.00273 0.00262 41 O -0.00172 0.00505 0.01515 42 O 0.01681 0.00722 0.00034 43 O -0.00117 -0.00707 -0.01823 44 O 0.00015 -0.00277 1.40816 45 O -0.00216 0.00153 1.40843 46 O 0.00035 -0.00050 1.40141 47 Ru -0.00070 -0.00531 1.64226 48 Ru -0.00026 -0.00234 -2.36955 49 Ru -0.00306 -0.01900 0.42237 50 Ru 0.01128 0.05307 -0.32428 51 Ru 0.00549 -0.01807 -0.02102 52 Ru 0.01005 -0.00661 -0.01283 53 Ru 0.02077 -0.02623 0.00388 54 Ru -0.01028 0.01867 0.02548 55 Ru -0.00219 0.00777 1.63689 56 Ru 0.00091 0.01329 -2.36561 57 Ru 0.01045 0.01437 0.40171 58 Ru 0.00759 0.03336 -0.32804 59 Ru 0.00662 0.00388 0.00148 60 Ru 0.00069 -0.00118 -0.00537 61 Ru 0.01351 -0.01275 -0.02240 62 Ru 0.00022 0.00159 1.66523 63 Ru -0.00047 -0.00959 -2.36199 64 Ru -0.00278 0.00794 0.42753 65 Ru 0.00842 -0.01864 -0.36738 66 Ru 0.00470 0.01003 0.01886 67 Ru 0.00068 0.00128 -0.01058 68 Ru -0.01071 -0.03348 0.01920 69 O -0.01600 0.02532 -0.00547 70 O -0.02708 0.01580 -0.06306 71 O -0.01080 0.01639 0.00555 72 O 0.01579 -0.00883 -0.00942 73 Ti 0.01001 -0.01322 0.01462 74 Ti 0.00459 0.01841 0.00665 75 O -0.06231 0.02014 -0.05516 76 H -0.02406 -0.01091 -0.00268 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H OTi OORu O O Ti O O O ORu ORu O O ORu O O Ru Ru O ORu O ORu O O OOu Ru O O Ru O Ru ORu O O O O O Ru Ru O O ORu O O Ru Ru O O ORu 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 3.197413 -0.004850 20.178117 ( 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 0.031460 0.012887 23.341304 ( 0.0000, 0.0000, 0.0000) 9 O 3.183350 0.009672 22.713199 ( 0.0000, 0.0000, 0.0000) 10 O 1.242027 1.549316 21.389806 ( 0.0000, 0.0000, 0.0000) 11 O 5.146964 1.546325 21.403076 ( 0.0000, 0.0000, 0.0000) 12 O -0.010468 0.035279 25.894021 ( 0.0000, 0.0000, 0.0000) 13 O 4.437252 1.535287 24.612200 ( 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 3.200640 3.108988 20.175651 ( 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 0.007428 3.030417 23.339217 ( 0.0000, 0.0000, 0.0000) 23 O 3.186181 3.092528 22.718781 ( 0.0000, 0.0000, 0.0000) 24 O 1.240915 4.670164 21.415981 ( 0.0000, 0.0000, 0.0000) 25 O 5.150340 4.673125 21.420360 ( 0.0000, 0.0000, 0.0000) 26 O -0.116691 3.132962 25.875303 ( 0.0000, 0.0000, 0.0000) 27 O 4.440636 4.668289 24.574699 ( 0.0000, 0.0000, 0.0000) 28 O 1.964646 4.637436 24.651280 ( 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 3.196237 6.214959 20.183642 ( 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 0.009147 6.208422 23.387188 ( 0.0000, 0.0000, 0.0000) 38 O 3.184273 6.210098 22.734308 ( 0.0000, 0.0000, 0.0000) 39 O 1.237221 7.762799 21.409867 ( 0.0000, 0.0000, 0.0000) 40 O 5.149328 7.761618 21.420109 ( 0.0000, 0.0000, 0.0000) 41 O -0.000468 6.304891 25.951239 ( 0.0000, 0.0000, 0.0000) 42 O 4.421270 7.793449 24.606717 ( 0.0000, 0.0000, 0.0000) 43 O 1.979305 7.791111 24.623467 ( 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 -0.004607 -0.000892 21.409212 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195309 1.550772 21.449238 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.202527 0.002147 24.866975 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004124 1.548282 24.583688 ( 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 -0.002210 3.107481 21.438837 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196966 4.657499 21.456950 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208542 3.116737 24.837798 ( 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 -0.001903 6.216596 21.400048 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.189983 7.772529 21.460814 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204675 6.227311 24.805663 ( 0.0000, 0.0000, 0.0000) 69 O 3.221919 6.193983 26.501947 ( 0.0000, 0.0000, 0.0000) 70 O 3.366007 3.103145 26.529462 ( 0.0000, 0.0000, 0.0000) 71 O 3.209443 0.019896 26.561908 ( 0.0000, 0.0000, 0.0000) 72 O 1.957656 1.575513 24.691162 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002661 7.878814 24.883131 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002908 4.949895 24.768887 ( 0.0000, 0.0000, 0.0000) 75 O 0.552595 3.079174 27.164260 ( 0.0000, 0.0000, 0.0000) 76 H -0.219104 2.964611 27.757507 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 23:05:51 -2.21 +inf -548.923327 3 1 iter: 2 23:06:48 -2.50 -2.70 -555.758511 3 1 iter: 3 23:07:45 -2.75 -1.66 -548.906644 4 1 iter: 4 23:08:42 -3.41 -2.87 -548.957098 2 1 iter: 5 23:09:39 -4.16 -2.64 -548.886188 3 1 iter: 6 23:10:36 -4.54 -3.04 -548.858912 3 1 iter: 7 23:11:32 -4.89 -3.16 -548.849896 3 1 iter: 8 23:12:29 -4.95 -3.28 -548.838120 3 1 iter: 9 23:13:25 -5.08 -3.27 -548.844106 3 1 iter: 10 23:14:22 -5.31 -3.43 -548.839306 2 1 iter: 11 23:15:19 -5.22 -3.58 -548.835539 2 1 iter: 12 23:16:15 -5.08 -3.60 -548.836116 3 1 iter: 13 23:17:12 -5.46 -3.79 -548.834664 3 1 iter: 14 23:18:09 -5.73 -3.78 -548.834166 2 1 iter: 15 23:19:06 -6.04 -3.51 -548.837463 3 1 iter: 16 23:20:02 -6.16 -3.99 -548.834944 2 1 iter: 17 23:20:59 -6.14 -3.81 -548.835697 2 1 iter: 18 23:21:55 -6.48 -4.15 -548.835894 2 1 iter: 19 23:22:52 -6.63 -4.14 -548.836636 2 1 iter: 20 23:23:49 -6.89 -4.24 -548.836304 1 1 iter: 21 23:24:45 -6.85 -4.42 -548.836469 2 1 iter: 22 23:25:42 -6.97 -4.60 -548.836726 2 1 iter: 23 23:26:39 -7.65 -4.60 -548.836326 2 1 Converged after 23 iterations. Dipole moment: (-54.574376, -54.156637, -0.169844) |e|*Ang Energy contributions relative to reference atoms: (reference = -2864272.540874) Kinetic: +438.699443 Potential: -605.988351 External: +0.000000 XC: -406.208629 Entropy (-ST): -1.778849 Local: +25.550636 -------------------------- Free energy: -549.725750 Extrapolated: -548.836326 Dipole-layer corrected work functions: 5.686270, 6.201563 eV Fermi level: -5.94392 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 342 -6.04666 0.49095 0 343 -6.02254 0.45802 0 344 -5.96015 0.36032 0 345 -5.90303 0.26612 1 342 -6.03265 0.47222 1 343 -6.01995 0.45428 1 344 -5.94757 0.33942 1 345 -5.92659 0.30453 Gap: 0.016 eV Transition (v -> c): (s=0, k=1, n=344, [0.33, -0.25, 0.00]) -> (s=0, k=2, n=345, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00317 0.00611 -0.34666 1 O 0.00034 0.00986 0.49933 2 O -0.46069 0.00054 -0.65929 3 O 0.46274 -0.00020 -0.65821 4 O -0.00586 0.00143 -0.00735 5 O -0.00988 -0.03601 0.18868 6 O -0.02391 -0.00159 -0.03141 7 O 0.02601 0.00328 -0.03299 8 O 0.00004 0.00257 -0.00440 9 O -0.00483 -0.00007 -0.00464 10 O 0.00265 -0.00159 0.00739 11 O 0.00276 -0.00675 -0.00271 12 O 0.00913 0.00189 0.00055 13 O 0.00395 0.01585 -0.01013 14 O 0.00346 -0.01654 -0.33822 15 O -0.00368 -0.00939 0.48606 16 O -0.45412 0.00267 -0.66380 17 O 0.45608 0.00435 -0.66417 18 O 0.00248 -0.00489 0.00674 19 O -0.02210 -0.06861 0.29721 20 O -0.02844 -0.00038 -0.03325 21 O 0.03111 -0.00840 -0.03412 22 O -0.00213 0.01049 0.00371 23 O -0.01488 0.01033 -0.00430 24 O 0.00195 0.00653 0.00666 25 O -0.00040 0.00038 0.00031 26 O -0.00483 0.02080 -0.03555 27 O 0.00860 -0.00988 0.00345 28 O -0.01607 -0.00087 0.00036 29 O -0.00249 -0.01571 -0.40549 30 O 0.00141 -0.00054 0.49007 31 O -0.45597 -0.00246 -0.66606 32 O 0.45508 -0.00165 -0.66568 33 O -0.00000 -0.00048 -0.00055 34 O -0.01841 -0.03050 0.22401 35 O -0.03514 -0.00389 -0.02367 36 O 0.03558 -0.00179 -0.03273 37 O -0.00621 0.00476 0.00829 38 O 0.00738 0.00279 -0.01058 39 O 0.00480 -0.00611 -0.00398 40 O -0.00294 -0.00518 -0.00328 41 O -0.00316 0.00760 0.00784 42 O 0.00263 -0.01587 0.00695 43 O -0.00219 -0.00051 0.01327 44 O 0.00026 -0.00223 1.40828 45 O -0.00216 0.00247 1.40802 46 O 0.00049 -0.00055 1.40144 47 Ru -0.00056 -0.00530 1.64244 48 Ru -0.00042 -0.00268 -2.36931 49 Ru -0.00511 -0.02338 0.39702 50 Ru 0.00965 0.05690 -0.32594 51 Ru 0.00332 0.01347 0.00711 52 Ru 0.00409 0.00659 0.01627 53 Ru -0.00488 0.01337 0.01381 54 Ru 0.00950 -0.02583 -0.01794 55 Ru -0.00205 0.00783 1.63715 56 Ru 0.00079 0.01346 -2.36458 57 Ru 0.00978 0.01019 0.39072 58 Ru 0.00584 0.03951 -0.32614 59 Ru -0.00058 0.00043 -0.00206 60 Ru 0.00041 0.00332 0.00509 61 Ru -0.00501 -0.01537 -0.02542 62 Ru 0.00029 0.00141 1.66547 63 Ru -0.00080 -0.00924 -2.36272 64 Ru -0.00430 0.00489 0.41445 65 Ru 0.00802 -0.02400 -0.36629 66 Ru -0.00485 0.00022 -0.00715 67 Ru -0.00000 -0.00181 0.01001 68 Ru -0.00001 -0.01048 -0.01987 69 O -0.01341 0.02578 0.03958 70 O -0.00312 0.00798 0.02694 71 O -0.00581 0.01115 -0.00283 72 O 0.00984 0.00871 -0.00976 73 Ti 0.00466 0.03536 -0.00229 74 Ti 0.00095 0.01029 -0.02536 75 O -0.00317 -0.02432 -0.00213 76 H -0.03920 -0.01702 0.01970 Writing to Ti-AC-OOH3-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 5.300 5.299 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 650.524 650.524 1.0% | Hamiltonian: 24.074 0.006 0.0% | Atomic: 3.192 0.037 0.0% | XC Correction: 3.155 3.155 0.0% | Calculate atomic Hamiltonians: 0.385 0.385 0.0% | Communicate: 10.196 10.196 0.0% | Hartree integrate/restrict: 0.194 0.194 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 6.308 2.344 0.0% | Communicate bwd 0: 0.726 0.726 0.0% | Communicate bwd 1: 0.791 0.791 0.0% | Communicate fwd 0: 0.686 0.686 0.0% | Communicate fwd 1: 0.857 0.857 0.0% | fft: 0.428 0.428 0.0% | fft2: 0.476 0.476 0.0% | XC 3D grid: 3.769 3.769 0.0% | vbar: 0.023 0.023 0.0% | LCAO initialization: 50.726 5.188 0.0% | LCAO eigensolver: 24.236 0.021 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.668 6.668 0.0% | Orbital Layouts: 17.471 17.471 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.073 0.073 0.0% | LCAO to grid: 17.365 17.365 0.0% | Set positions (LCAO WFS): 3.937 3.218 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.376 0.376 0.0% | mktci: 0.337 0.337 0.0% | Redistribute: 0.060 0.060 0.0% | SCF-cycle: 59702.542 2.570 0.0% | Davidson: 58740.863 10059.353 16.1% |-----| Apply hamiltonian: 1469.098 1469.098 2.3% || Subspace diag: 8431.074 0.614 0.0% | calc_h_matrix: 3438.238 2254.145 3.6% || Apply hamiltonian: 1184.094 1184.094 1.9% || diagonalize: 504.531 504.531 0.8% | rotate_psi: 4487.692 4487.692 7.2% |--| calc. matrices: 24074.207 16482.297 26.3% |----------| Apply hamiltonian: 7591.910 7591.910 12.1% |----| diagonalize: 5765.299 5765.299 9.2% |---| rotate_psi: 8941.832 8941.832 14.3% |-----| Density: 130.226 0.033 0.0% | Atomic density matrices: 15.651 15.651 0.0% | Mix: 4.897 4.897 0.0% | Multipole moments: 0.925 0.925 0.0% | Pseudo density: 108.721 108.699 0.2% | Symmetrize density: 0.022 0.022 0.0% | Hamiltonian: 577.417 0.145 0.0% | Atomic: 76.595 0.955 0.0% | XC Correction: 75.639 75.639 0.1% | Calculate atomic Hamiltonians: 9.272 9.272 0.0% | Communicate: 244.213 244.213 0.4% | Hartree integrate/restrict: 4.587 4.587 0.0% | Poisson: 151.613 56.413 0.1% | Communicate bwd 0: 17.475 17.475 0.0% | Communicate bwd 1: 19.034 19.034 0.0% | Communicate fwd 0: 16.455 16.455 0.0% | Communicate fwd 1: 20.632 20.632 0.0% | fft: 10.098 10.098 0.0% | fft2: 11.505 11.505 0.0% | XC 3D grid: 90.470 90.470 0.1% | vbar: 0.523 0.523 0.0% | Orthonormalize: 251.466 0.049 0.0% | calc_s_matrix: 44.841 44.841 0.1% | inverse-cholesky: 114.537 114.537 0.2% | projections: 0.007 0.007 0.0% | rotate_psi_s: 92.031 92.031 0.1% | Set symmetry: 0.001 0.001 0.0% | Other: 2176.341 2176.341 3.5% || ------------------------------------------------------------------- Total: 62609.568 100.0% Memory usage: 519.96 MiB Date: Thu Sep 7 23:26:54 2023