___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node420.cluster Date: Fri Sep 8 15:50:53 2023 Arch: x86_64 Pid: 39598 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Reference energy: -2762205.285851 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.86 MiB Calculator: 228.15 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.01 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.71 MiB Arrays psit_nG: 144.84 MiB Eigensolver: 74.78 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 1364 Number of bands in calculation: 412 Bands to converge: occupied states only Number of valence electrons: 679 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198234 0.000913 20.137698 ( 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 0.001032 0.002022 23.394268 ( 0.0000, 0.0000, 0.0000) 9 O 3.198561 0.001501 22.627426 ( 0.0000, 0.0000, 0.0000) 10 O 1.235428 1.558589 21.416369 ( 0.0000, 0.0000, 0.0000) 11 O 5.162476 1.557967 21.414910 ( 0.0000, 0.0000, 0.0000) 12 O 0.001731 0.002479 25.944568 ( 0.0000, 0.0000, 0.0000) 13 O 4.488816 1.551781 24.722003 ( 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 3.197793 3.115985 20.149470 ( 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 0.000927 3.148103 23.397270 ( 0.0000, 0.0000, 0.0000) 23 O 3.199581 3.109092 22.567598 ( 0.0000, 0.0000, 0.0000) 24 O 1.232751 4.665593 21.409229 ( 0.0000, 0.0000, 0.0000) 25 O 5.163667 4.665357 21.408190 ( 0.0000, 0.0000, 0.0000) 26 O 0.001856 3.102905 25.826685 ( 0.0000, 0.0000, 0.0000) 27 O 4.471811 4.665594 24.765212 ( 0.0000, 0.0000, 0.0000) 28 O 1.927120 4.665561 24.763185 ( 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 3.197790 6.213325 20.150285 ( 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 0.000524 6.183777 23.397046 ( 0.0000, 0.0000, 0.0000) 38 O 3.199257 6.220117 22.568263 ( 0.0000, 0.0000, 0.0000) 39 O 1.235523 7.772808 21.416377 ( 0.0000, 0.0000, 0.0000) 40 O 5.162165 7.773406 21.414941 ( 0.0000, 0.0000, 0.0000) 41 O 0.003950 6.229111 25.825945 ( 0.0000, 0.0000, 0.0000) 42 O 4.488518 7.777304 24.723314 ( 0.0000, 0.0000, 0.0000) 43 O 1.909250 7.777901 24.721867 ( 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 0.001507 0.002112 21.435209 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199093 1.541728 21.441603 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197825 0.001014 25.071797 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000594 1.521051 24.768167 ( 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 0.000852 3.113028 21.445246 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198191 4.664774 21.435973 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001083 4.665725 24.758797 ( 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 0.000630 6.217672 21.445369 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198890 7.787460 21.442533 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.001029 7.811970 24.768370 ( 0.0000, 0.0000, 0.0000) 69 O 3.197367 6.250723 26.781316 ( 0.0000, 0.0000, 0.0000) 70 O 3.193899 3.077989 26.777416 ( 0.0000, 0.0000, 0.0000) 71 O 3.195435 0.001186 26.721177 ( 0.0000, 0.0000, 0.0000) 72 O 1.907839 1.552056 24.720703 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.197964 6.220405 25.139232 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197671 3.109963 25.135364 ( 0.0000, 0.0000, 0.0000) 75 H 0.703950 6.229111 26.525945 ( 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 15:52:54 +0.48 +inf -745.042296 3 1 iter: 2 15:53:54 +2.11 -1.01 -2183.650655 37 1 iter: 3 15:54:54 +0.18 -0.60 -618.754658 36 1 iter: 4 15:55:54 +1.01 -1.09 -602.768475 35 1 iter: 5 15:56:54 +0.93 -1.16 -605.837674 37 1 iter: 6 15:57:54 +0.63 -1.16 -608.903643 38 1 iter: 7 15:58:54 -0.23 -1.20 -559.065067 39 1 iter: 8 15:59:54 -0.81 -1.33 -597.887512 4 1 iter: 9 16:00:54 -0.37 -1.24 -552.772287 3 1 iter: 10 16:01:53 -0.64 -1.40 -552.366715 4 1 iter: 11 16:02:53 -0.90 -1.41 -547.484690 4 1 iter: 12 16:03:53 -1.15 -1.50 -550.927079 3 1 iter: 13 16:04:53 -1.31 -1.47 -546.509218 4 1 iter: 14 16:05:52 -1.27 -1.57 -553.022574 35 1 iter: 15 16:06:52 -1.70 -1.49 -546.841055 4 1 iter: 16 16:07:51 -1.95 -1.60 -547.858585 4 1 iter: 17 16:08:51 -2.03 -1.58 -548.399338 3 1 iter: 18 16:09:50 -1.98 -1.61 -545.980416 4 1 iter: 19 16:10:50 -2.12 -1.81 -546.253407 4 1 iter: 20 16:11:49 -2.16 -1.91 -546.682820 3 1 iter: 21 16:12:49 -2.55 -1.88 -544.927177 4 1 iter: 22 16:13:48 -2.87 -2.29 -545.019442 4 1 iter: 23 16:14:47 -3.10 -2.32 -544.801846 3 1 iter: 24 16:15:47 -3.33 -2.45 -544.829921 3 1 iter: 25 16:16:47 -3.36 -2.40 -544.767090 3 1 iter: 26 16:17:46 -3.39 -2.57 -544.894507 2 1 iter: 27 16:18:45 -3.70 -2.43 -544.755763 3 1 iter: 28 16:19:45 -3.68 -2.67 -544.760907 3 1 iter: 29 16:20:45 -3.65 -2.69 -544.780539 3 1 iter: 30 16:21:45 -3.64 -2.66 -544.718177 3 1 iter: 31 16:22:44 -4.23 -2.85 -544.713619 3 1 iter: 32 16:23:44 -4.43 -3.15 -544.707046 3 1 iter: 33 16:24:43 -4.75 -3.18 -544.707594 3 1 iter: 34 16:25:43 -4.82 -3.28 -544.708917 3 1 iter: 35 16:26:43 -5.19 -3.08 -544.706816 3 1 iter: 36 16:27:42 -5.07 -3.30 -544.710862 3 1 iter: 37 16:28:42 -5.26 -3.53 -544.707195 2 1 iter: 38 16:29:41 -5.27 -3.36 -544.708605 3 1 iter: 39 16:30:41 -5.20 -3.78 -544.711359 2 1 iter: 40 16:31:40 -5.88 -3.71 -544.709934 2 1 iter: 41 16:32:39 -6.21 -3.92 -544.709541 2 1 iter: 42 16:33:39 -6.27 -4.01 -544.709383 2 1 iter: 43 16:34:38 -6.07 -4.13 -544.708858 2 1 iter: 44 16:35:38 -6.12 -4.31 -544.707955 2 1 iter: 45 16:36:37 -6.69 -3.95 -544.709216 2 1 iter: 46 16:37:36 -6.89 -4.31 -544.708770 2 1 iter: 47 16:38:36 -6.99 -4.46 -544.708810 2 1 iter: 48 16:39:35 -7.28 -4.57 -544.708998 2 1 iter: 49 16:40:35 -7.43 -4.61 -544.708919 2 1 Converged after 49 iterations. Dipole moment: (-61.808348, -48.779831, -0.726508) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +454.680036 Potential: -616.268984 External: +0.000000 XC: -407.513423 Entropy (-ST): -1.863682 Local: +25.325294 -------------------------- Free energy: -545.640760 Extrapolated: -544.708919 Dipole-layer corrected work functions: 5.687154, 7.891317 eV Fermi level: -6.78924 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.92205 0.52702 0 338 -6.86517 0.45415 0 339 -6.78047 0.31874 0 340 -6.75815 0.28193 1 337 -6.85328 0.43657 1 338 -6.80423 0.35828 1 339 -6.78353 0.32383 1 340 -6.77605 0.31140 No gap Forces in eV/Ang: 0 O -0.00257 -0.00036 -0.33095 1 O 0.00014 0.00073 0.44643 2 O -0.45145 -0.00005 -0.66124 3 O 0.45094 -0.00020 -0.66155 4 O -0.00196 0.00990 -0.00076 5 O 0.00764 0.01042 0.49821 6 O -0.00931 0.01469 -0.08253 7 O 0.00840 0.01435 -0.08107 8 O 0.07934 0.21462 0.25330 9 O 0.00177 -0.01581 0.01059 10 O -0.02249 -0.00895 0.00070 11 O -0.00387 -0.00576 0.00915 12 O -0.00369 0.20426 0.02693 13 O -0.15004 0.00432 0.02270 14 O -0.00055 -0.00287 -0.31287 15 O 0.00039 -0.00489 0.46711 16 O -0.45136 -0.00239 -0.65586 17 O 0.45357 -0.00028 -0.65569 18 O 0.00075 -0.01618 0.01218 19 O -0.00292 -0.00756 0.48399 20 O -0.02474 0.00258 -0.08659 21 O 0.02459 0.00210 -0.08594 22 O 0.04992 -0.15597 0.37905 23 O 0.00467 0.01121 0.04287 24 O -0.00068 0.00300 0.00288 25 O 0.00382 -0.00991 0.01018 26 O 0.01526 -0.14462 -0.04173 27 O 0.12345 0.28679 0.13826 28 O -0.08089 0.37084 0.16017 29 O 0.00342 0.00444 -0.31582 30 O -0.00099 0.00341 0.47109 31 O -0.45186 0.00246 -0.66243 32 O 0.45335 0.00058 -0.66145 33 O 0.00189 0.00121 0.00125 34 O -0.00578 0.01211 0.48947 35 O -0.01165 -0.01368 -0.08620 36 O 0.01262 -0.01320 -0.08597 37 O 0.00781 -0.03126 0.18433 38 O 0.00481 -0.00176 0.06635 39 O 0.04347 0.00685 -0.00723 40 O -0.04558 0.01757 -0.01649 41 O 0.93755 0.14235 3.98154 42 O 0.15871 -0.29097 0.17117 43 O -0.13485 -0.37665 0.17120 44 O -0.00066 -0.00025 1.44946 45 O -0.00046 -0.00452 1.42477 46 O -0.00005 0.00378 1.42552 47 Ru 0.00034 -0.00151 1.64774 48 Ru 0.00064 0.02170 -2.41128 49 Ru -0.00086 0.00095 0.11058 50 Ru -0.00609 0.02310 -0.31527 51 Ru -0.00212 -0.04678 0.04537 52 Ru 0.01402 -0.00821 -0.01210 53 Ti 0.02510 0.17740 -0.03800 54 Ru -0.02320 -0.00794 0.13316 55 Ru -0.00031 -0.00208 1.63621 56 Ru -0.00097 0.00166 -2.39769 57 Ru -0.00056 -0.00938 0.21362 58 Ru 0.00454 0.00260 -0.27465 59 Ru 0.01459 0.05483 0.02411 60 Ru 0.00668 -0.00055 -0.01152 61 Ru -0.39230 -2.50637 -2.98441 62 Ru -0.00225 0.00377 1.64342 63 Ru 0.00070 -0.02321 -2.41014 64 Ru 0.00147 0.01548 0.21824 65 Ru 0.00059 -0.02756 -0.30719 66 Ru 0.01232 0.01609 0.02468 67 Ru -0.00298 0.01008 -0.03121 68 Ru -0.40241 2.25280 -2.79125 69 O -0.35457 -0.00549 0.22816 70 O 0.00256 0.03776 0.02269 71 O -0.00898 -0.04354 0.03419 72 O 0.14202 0.00229 0.03452 73 Ti 0.30404 -0.03775 -0.46681 74 Ti 0.02730 -0.14805 -0.07505 75 H -0.31536 0.01825 0.31927 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198215 0.001010 20.137691 ( 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 0.001808 0.004120 23.396743 ( 0.0000, 0.0000, 0.0000) 9 O 3.198578 0.001346 22.627530 ( 0.0000, 0.0000, 0.0000) 10 O 1.235208 1.558502 21.416376 ( 0.0000, 0.0000, 0.0000) 11 O 5.162438 1.557911 21.414999 ( 0.0000, 0.0000, 0.0000) 12 O 0.001695 0.004476 25.944831 ( 0.0000, 0.0000, 0.0000) 13 O 4.487349 1.551823 24.722225 ( 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 3.197801 3.115827 20.149589 ( 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 0.001415 3.146579 23.400975 ( 0.0000, 0.0000, 0.0000) 23 O 3.199626 3.109201 22.568017 ( 0.0000, 0.0000, 0.0000) 24 O 1.232744 4.665622 21.409257 ( 0.0000, 0.0000, 0.0000) 25 O 5.163704 4.665260 21.408289 ( 0.0000, 0.0000, 0.0000) 26 O 0.002005 3.101491 25.826277 ( 0.0000, 0.0000, 0.0000) 27 O 4.473017 4.668397 24.766563 ( 0.0000, 0.0000, 0.0000) 28 O 1.926329 4.669185 24.764751 ( 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 3.197809 6.213336 20.150298 ( 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 0.000601 6.183471 23.398847 ( 0.0000, 0.0000, 0.0000) 38 O 3.199304 6.220100 22.568911 ( 0.0000, 0.0000, 0.0000) 39 O 1.235948 7.772875 21.416307 ( 0.0000, 0.0000, 0.0000) 40 O 5.161720 7.773578 21.414780 ( 0.0000, 0.0000, 0.0000) 41 O 0.013113 6.230502 25.864857 ( 0.0000, 0.0000, 0.0000) 42 O 4.490069 7.774460 24.724987 ( 0.0000, 0.0000, 0.0000) 43 O 1.907932 7.774220 24.723540 ( 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 0.001487 0.001655 21.435652 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199230 1.541648 21.441484 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198071 0.002748 25.071426 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000367 1.520974 24.769468 ( 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 0.000994 3.113564 21.445481 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198257 4.664769 21.435861 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.002751 4.641231 24.729630 ( 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 0.000751 6.217829 21.445610 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198861 7.787558 21.442228 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.002903 7.833987 24.741091 ( 0.0000, 0.0000, 0.0000) 69 O 3.193902 6.250669 26.783546 ( 0.0000, 0.0000, 0.0000) 70 O 3.193924 3.078358 26.777638 ( 0.0000, 0.0000, 0.0000) 71 O 3.195348 0.000761 26.721511 ( 0.0000, 0.0000, 0.0000) 72 O 1.909227 1.552079 24.721040 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.200936 6.220036 25.134670 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197938 3.108516 25.134630 ( 0.0000, 0.0000, 0.0000) 75 H 0.700868 6.229290 26.529066 ( 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 16:42:48 -1.69 +inf -545.719674 4 1 iter: 2 16:43:47 -1.73 -2.22 -580.174288 33 1 iter: 3 16:44:47 -2.17 -1.43 -546.531985 36 1 iter: 4 16:45:47 -2.55 -1.99 -545.104323 35 1 iter: 5 16:46:46 -3.24 -2.73 -545.073943 3 1 iter: 6 16:47:46 -3.62 -3.04 -545.075861 3 1 iter: 7 16:48:45 -4.00 -3.05 -545.072372 3 1 iter: 8 16:49:45 -3.85 -2.80 -545.059145 3 1 iter: 9 16:50:45 -4.11 -2.91 -545.051766 3 1 iter: 10 16:51:44 -4.39 -3.30 -545.051602 3 1 iter: 11 16:52:44 -4.54 -3.36 -545.049152 3 1 iter: 12 16:53:44 -4.35 -3.21 -545.066056 2 1 iter: 13 16:54:43 -5.10 -3.12 -545.057002 3 1 iter: 14 16:55:43 -5.06 -3.36 -545.054951 2 1 iter: 15 16:56:43 -5.48 -3.53 -545.054277 3 1 iter: 16 16:57:42 -5.73 -3.52 -545.052388 2 1 iter: 17 16:58:42 -5.72 -3.89 -545.049747 2 1 iter: 18 16:59:41 -6.11 -3.74 -545.052433 2 1 iter: 19 17:00:40 -6.01 -3.90 -545.050664 2 1 iter: 20 17:01:40 -5.94 -4.22 -545.050510 2 1 iter: 21 17:02:39 -6.04 -4.06 -545.050574 2 1 iter: 22 17:03:39 -6.62 -4.29 -545.050738 2 1 iter: 23 17:04:38 -6.73 -4.31 -545.050671 2 1 iter: 24 17:05:38 -6.60 -4.35 -545.052712 2 1 iter: 25 17:06:37 -6.87 -3.91 -545.050832 2 1 iter: 26 17:07:37 -7.38 -4.51 -545.050895 2 1 iter: 27 17:08:36 -7.50 -4.53 -545.051022 2 1 Converged after 27 iterations. Dipole moment: (-62.035867, -49.077268, -0.752818) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +452.843730 Potential: -614.917698 External: +0.000000 XC: -407.445288 Entropy (-ST): -1.859401 Local: +25.397935 -------------------------- Free energy: -545.980722 Extrapolated: -545.051022 Dipole-layer corrected work functions: 5.686349, 7.970333 eV Fermi level: -6.82834 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.96884 0.53531 0 338 -6.90392 0.45363 0 339 -6.81962 0.31880 0 340 -6.79397 0.27660 1 337 -6.89344 0.43816 1 338 -6.84461 0.36038 1 339 -6.82460 0.32710 1 340 -6.81637 0.31341 No gap Forces in eV/Ang: 0 O -0.00231 0.00501 -0.33915 1 O 0.00015 -0.00011 0.44945 2 O -0.44999 -0.00020 -0.65916 3 O 0.44936 -0.00037 -0.65928 4 O -0.00195 0.00627 -0.00163 5 O 0.00723 0.00200 0.48336 6 O -0.00604 0.01470 -0.08316 7 O 0.00507 0.01437 -0.08148 8 O 0.05286 0.15840 0.07734 9 O 0.00459 -0.02185 0.02967 10 O -0.01437 -0.00700 0.02433 11 O -0.00839 -0.00301 0.02694 12 O 0.00190 0.29243 -0.04058 13 O -0.11423 0.00058 0.00720 14 O -0.00073 -0.00754 -0.31994 15 O 0.00051 -0.00450 0.46984 16 O -0.45063 -0.00231 -0.65353 17 O 0.45280 -0.00025 -0.65341 18 O 0.00076 -0.01378 0.01412 19 O -0.00162 -0.00567 0.46436 20 O -0.02325 0.00243 -0.08775 21 O 0.02288 0.00158 -0.08659 22 O 0.02397 -0.17222 0.30368 23 O 0.00720 0.01519 0.05788 24 O 0.00038 0.00783 0.02154 25 O 0.00507 -0.00251 0.03195 26 O 0.01941 -0.23116 -0.14841 27 O 0.18053 0.22762 0.07834 28 O -0.18380 0.26063 0.07713 29 O 0.00264 -0.00019 -0.32422 30 O -0.00080 0.00384 0.47588 31 O -0.45059 0.00253 -0.65991 32 O 0.45195 0.00081 -0.65886 33 O 0.00204 0.00187 -0.00083 34 O -0.00765 -0.00034 0.46736 35 O -0.00971 -0.01357 -0.08777 36 O 0.01023 -0.01259 -0.08707 37 O -0.00991 -0.01974 0.06790 38 O 0.00869 0.00194 0.07406 39 O 0.03922 0.00203 0.00822 40 O -0.04259 0.01022 0.00475 41 O -0.46201 0.02287 1.53766 42 O 0.18007 -0.22951 0.12081 43 O -0.21294 -0.26346 0.10462 44 O -0.00066 -0.00044 1.44698 45 O -0.00046 -0.00460 1.42203 46 O -0.00007 0.00381 1.42327 47 Ru 0.00032 -0.00113 1.65181 48 Ru 0.00086 0.02201 -2.40911 49 Ru -0.00076 -0.00182 0.10849 50 Ru -0.00763 0.01873 -0.30829 51 Ru 0.00387 -0.01110 -0.05461 52 Ru 0.00975 -0.00983 -0.02478 53 Ti -0.01063 0.13571 0.03460 54 Ru 0.00391 -0.07973 0.29469 55 Ru -0.00013 -0.00268 1.64064 56 Ru -0.00108 0.00138 -2.39499 57 Ru -0.00078 -0.00718 0.21171 58 Ru 0.00463 0.01209 -0.26302 59 Ru 0.01214 0.03122 -0.10380 60 Ru 0.00451 0.00704 -0.02298 61 Ru -0.12429 -1.11438 -1.79720 62 Ru -0.00216 0.00406 1.64907 63 Ru 0.00070 -0.02308 -2.40788 64 Ru 0.00144 0.01618 0.21592 65 Ru 0.00170 -0.02455 -0.29811 66 Ru 0.01381 0.04623 0.02242 67 Ru -0.00303 -0.00081 -0.04484 68 Ru -0.13888 1.16310 -1.74077 69 O -0.30182 -0.00602 -0.06018 70 O 0.00634 0.02831 -0.02900 71 O -0.00505 -0.03216 -0.00641 72 O 0.10527 0.00080 0.02233 73 Ti 0.19082 -0.02513 -0.09573 74 Ti -0.00617 -0.13124 0.01126 75 H 0.78930 0.02209 1.29518 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198179 0.001128 20.137660 ( 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 0.002804 0.007102 23.398217 ( 0.0000, 0.0000, 0.0000) 9 O 3.198664 0.000937 22.628085 ( 0.0000, 0.0000, 0.0000) 10 O 1.234937 1.558370 21.416830 ( 0.0000, 0.0000, 0.0000) 11 O 5.162281 1.557854 21.415503 ( 0.0000, 0.0000, 0.0000) 12 O 0.001730 0.009957 25.944077 ( 0.0000, 0.0000, 0.0000) 13 O 4.485200 1.551835 24.722362 ( 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 3.197815 3.115568 20.149854 ( 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 0.001868 3.143346 23.406687 ( 0.0000, 0.0000, 0.0000) 23 O 3.199761 3.109486 22.569102 ( 0.0000, 0.0000, 0.0000) 24 O 1.232751 4.665769 21.409659 ( 0.0000, 0.0000, 0.0000) 25 O 5.163799 4.665212 21.408887 ( 0.0000, 0.0000, 0.0000) 26 O 0.002369 3.097160 25.823502 ( 0.0000, 0.0000, 0.0000) 27 O 4.476401 4.672680 24.768042 ( 0.0000, 0.0000, 0.0000) 28 O 1.922890 4.674094 24.766210 ( 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 3.197847 6.213371 20.150282 ( 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 0.000416 6.183099 23.400137 ( 0.0000, 0.0000, 0.0000) 38 O 3.199466 6.220136 22.570301 ( 0.0000, 0.0000, 0.0000) 39 O 1.236685 7.772914 21.416459 ( 0.0000, 0.0000, 0.0000) 40 O 5.160920 7.773771 21.414867 ( 0.0000, 0.0000, 0.0000) 41 O 0.004605 6.230946 25.894035 ( 0.0000, 0.0000, 0.0000) 42 O 4.493448 7.770142 24.727262 ( 0.0000, 0.0000, 0.0000) 43 O 1.903942 7.769258 24.725513 ( 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 0.001559 0.001442 21.434639 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199413 1.541463 21.441020 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197875 0.005302 25.072066 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000437 1.519485 24.774984 ( 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 0.001222 3.114153 21.443547 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198342 4.664900 21.435430 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.005118 4.620131 24.695731 ( 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 0.001010 6.218694 21.446031 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198804 7.787544 21.441387 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.005544 7.855965 24.708268 ( 0.0000, 0.0000, 0.0000) 69 O 3.188226 6.250556 26.782451 ( 0.0000, 0.0000, 0.0000) 70 O 3.194043 3.078891 26.777099 ( 0.0000, 0.0000, 0.0000) 71 O 3.195252 0.000155 26.721396 ( 0.0000, 0.0000, 0.0000) 72 O 1.911209 1.552094 24.721461 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.204533 6.219563 25.132827 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197826 3.106049 25.134831 ( 0.0000, 0.0000, 0.0000) 75 H 0.715559 6.229704 26.553274 ( 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 17:10:48 -1.65 +inf -545.427549 4 1 iter: 2 17:11:48 -2.44 -2.58 -545.991341 4 1 iter: 3 17:12:48 -2.77 -2.17 -547.149421 3 1 iter: 4 17:13:48 -3.19 -1.96 -545.318543 3 1 iter: 5 17:14:47 -3.36 -2.90 -545.274868 3 1 iter: 6 17:15:47 -3.27 -2.89 -545.262342 3 1 iter: 7 17:16:46 -3.92 -2.94 -545.256257 3 1 iter: 8 17:17:46 -4.48 -3.16 -545.256185 3 1 iter: 9 17:18:45 -4.54 -3.21 -545.254273 3 1 iter: 10 17:19:45 -4.63 -3.37 -545.256579 3 1 iter: 11 17:20:44 -4.70 -3.31 -545.263978 3 1 iter: 12 17:21:44 -5.31 -3.28 -545.253846 3 1 iter: 13 17:22:44 -5.18 -3.47 -545.261745 2 1 iter: 14 17:23:44 -5.16 -3.36 -545.257683 3 1 iter: 15 17:24:43 -5.38 -3.71 -545.257330 2 1 iter: 16 17:25:43 -5.96 -3.65 -545.256754 2 1 iter: 17 17:26:43 -6.17 -3.86 -545.255995 2 1 iter: 18 17:27:43 -5.85 -3.96 -545.254306 2 1 iter: 19 17:28:43 -6.38 -4.08 -545.256338 2 1 iter: 20 17:29:42 -6.17 -3.93 -545.254198 2 1 iter: 21 17:30:42 -6.36 -4.02 -545.254771 2 1 iter: 22 17:31:41 -6.73 -4.39 -545.254703 2 1 iter: 23 17:32:41 -7.07 -4.19 -545.254663 2 1 iter: 24 17:33:40 -7.26 -4.36 -545.254928 2 1 iter: 25 17:34:39 -6.78 -4.60 -545.255300 2 1 iter: 26 17:35:39 -7.44 -4.44 -545.254991 2 1 Converged after 26 iterations. Dipole moment: (-61.470478, -49.731562, -0.770530) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +451.079225 Potential: -613.651446 External: +0.000000 XC: -407.139821 Entropy (-ST): -1.850954 Local: +25.382527 -------------------------- Free energy: -546.180468 Extrapolated: -545.254991 Dipole-layer corrected work functions: 5.686266, 8.023989 eV Fermi level: -6.85513 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.00151 0.54141 0 338 -6.93067 0.45357 0 339 -6.84689 0.31962 0 340 -6.82218 0.27891 1 337 -6.92134 0.43983 1 338 -6.87314 0.36328 1 339 -6.85471 0.33264 1 340 -6.84350 0.31398 No gap Forces in eV/Ang: 0 O -0.00201 0.00889 -0.34175 1 O 0.00016 -0.00088 0.44862 2 O -0.44972 -0.00017 -0.65986 3 O 0.44893 -0.00033 -0.65990 4 O -0.00217 0.00404 -0.00208 5 O 0.00679 -0.01049 0.45930 6 O -0.00508 0.01489 -0.08299 7 O 0.00417 0.01460 -0.08127 8 O 0.03353 0.15122 -0.19524 9 O 0.00453 -0.02508 0.03178 10 O -0.00048 0.00087 0.03667 11 O -0.00876 0.00480 0.03761 12 O 0.00494 0.33846 -0.05486 13 O -0.07793 -0.00996 -0.00603 14 O -0.00088 -0.01126 -0.32174 15 O 0.00054 -0.00402 0.46899 16 O -0.45125 -0.00239 -0.65399 17 O 0.45333 -0.00053 -0.65393 18 O 0.00060 -0.01129 0.01816 19 O 0.00027 -0.00189 0.43294 20 O -0.02379 0.00204 -0.08773 21 O 0.02342 0.00104 -0.08626 22 O 0.01332 -0.23145 0.06895 23 O 0.00875 0.01753 0.05463 24 O -0.00059 0.01272 0.03718 25 O 0.00949 0.00569 0.04573 26 O 0.02170 -0.25884 -0.22190 27 O 0.19030 0.13225 0.00018 28 O -0.23524 0.15794 -0.00332 29 O 0.00197 -0.00500 -0.32712 30 O -0.00060 0.00418 0.47616 31 O -0.45053 0.00268 -0.66014 32 O 0.45189 0.00113 -0.65917 33 O 0.00172 0.00169 -0.00298 34 O -0.00741 -0.01409 0.44236 35 O -0.00964 -0.01342 -0.08830 36 O 0.00988 -0.01222 -0.08728 37 O -0.02012 0.00007 -0.04026 38 O 0.01095 0.00628 0.06728 39 O 0.03206 0.00136 0.02383 40 O -0.03334 0.00724 0.02357 41 O -0.15733 0.03287 0.94525 42 O 0.14649 -0.12509 0.05393 43 O -0.20917 -0.14298 0.03683 44 O -0.00057 -0.00018 1.44798 45 O -0.00038 -0.00485 1.42266 46 O -0.00008 0.00352 1.42460 47 Ru 0.00025 0.00022 1.65162 48 Ru 0.00102 0.02260 -2.41129 49 Ru -0.00069 -0.00344 0.10398 50 Ru -0.00747 0.01484 -0.30680 51 Ru 0.00372 0.03715 -0.13510 52 Ru 0.00346 -0.00977 -0.00854 53 Ti -0.02649 0.06972 0.05387 54 Ru 0.00484 -0.13802 0.39196 55 Ru -0.00001 -0.00390 1.64124 56 Ru -0.00115 0.00036 -2.39640 57 Ru -0.00094 -0.00609 0.20872 58 Ru 0.00416 0.02114 -0.25226 59 Ru 0.00271 -0.00856 -0.16370 60 Ru 0.00467 0.01147 -0.00778 61 Ru 0.04440 -0.11555 -0.66655 62 Ru -0.00197 0.00412 1.65053 63 Ru 0.00047 -0.02243 -2.40941 64 Ru 0.00125 0.01645 0.21171 65 Ru 0.00210 -0.01933 -0.29055 66 Ru 0.00829 0.06668 -0.01338 67 Ru -0.00086 -0.01197 -0.03361 68 Ru 0.03666 0.21837 -0.69312 69 O -0.27033 0.00261 -0.10745 70 O 0.00809 0.01838 -0.03468 71 O -0.00290 -0.02073 -0.00984 72 O 0.07600 -0.00808 0.00814 73 Ti 0.09080 -0.01079 0.02489 74 Ti -0.02106 -0.08781 0.03664 75 H 0.30531 0.02577 0.69356 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198114 0.001263 20.137600 ( 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 0.003930 0.011727 23.393862 ( 0.0000, 0.0000, 0.0000) 9 O 3.198799 0.000201 22.629022 ( 0.0000, 0.0000, 0.0000) 10 O 1.234845 1.558354 21.417858 ( 0.0000, 0.0000, 0.0000) 11 O 5.162021 1.557956 21.416571 ( 0.0000, 0.0000, 0.0000) 12 O 0.001860 0.019873 25.942533 ( 0.0000, 0.0000, 0.0000) 13 O 4.482640 1.551592 24.722258 ( 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 3.197834 3.115213 20.150379 ( 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 0.002339 3.136690 23.410045 ( 0.0000, 0.0000, 0.0000) 23 O 3.200016 3.110000 22.570758 ( 0.0000, 0.0000, 0.0000) 24 O 1.232738 4.666124 21.410688 ( 0.0000, 0.0000, 0.0000) 25 O 5.164061 4.665336 21.410182 ( 0.0000, 0.0000, 0.0000) 26 O 0.003009 3.089547 25.817255 ( 0.0000, 0.0000, 0.0000) 27 O 4.482057 4.677201 24.768491 ( 0.0000, 0.0000, 0.0000) 28 O 1.916122 4.679454 24.766577 ( 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 3.197900 6.213423 20.150205 ( 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 -0.000127 6.182991 23.399554 ( 0.0000, 0.0000, 0.0000) 38 O 3.199783 6.220301 22.572361 ( 0.0000, 0.0000, 0.0000) 39 O 1.237692 7.772961 21.417087 ( 0.0000, 0.0000, 0.0000) 40 O 5.159864 7.774009 21.415467 ( 0.0000, 0.0000, 0.0000) 41 O -0.001037 6.231945 25.926903 ( 0.0000, 0.0000, 0.0000) 42 O 4.498031 7.765788 24.729267 ( 0.0000, 0.0000, 0.0000) 43 O 1.897656 7.764253 24.727015 ( 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 0.001669 0.002289 21.431042 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199553 1.541170 21.440684 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197179 0.007773 25.073552 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000564 1.515669 24.786204 ( 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 0.001355 3.114117 21.438994 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198483 4.665218 21.435121 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.004807 4.610661 24.669058 ( 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 0.001289 6.220580 21.445818 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198766 7.787248 21.440322 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.005500 7.868094 24.681302 ( 0.0000, 0.0000, 0.0000) 69 O 3.179884 6.250589 26.779608 ( 0.0000, 0.0000, 0.0000) 70 O 3.194276 3.079502 26.776110 ( 0.0000, 0.0000, 0.0000) 71 O 3.195152 -0.000536 26.721138 ( 0.0000, 0.0000, 0.0000) 72 O 1.913673 1.551898 24.721788 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.207857 6.219155 25.132751 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197287 3.103164 25.135758 ( 0.0000, 0.0000, 0.0000) 75 H 0.726760 6.230460 26.576866 ( 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 17:37:51 -1.79 +inf -545.563319 4 1 iter: 2 17:38:51 -2.26 -2.53 -553.292909 4 1 iter: 3 17:39:50 -2.57 -1.66 -546.012295 3 1 iter: 4 17:40:50 -3.10 -2.20 -545.395400 4 1 iter: 5 17:41:49 -3.69 -2.89 -545.354610 3 1 iter: 6 17:42:48 -3.79 -3.16 -545.365503 3 1 iter: 7 17:43:48 -3.88 -2.99 -545.340536 3 1 iter: 8 17:44:47 -4.08 -3.11 -545.335894 3 1 iter: 9 17:45:47 -4.81 -3.18 -545.336179 3 1 iter: 10 17:46:46 -5.03 -3.36 -545.337958 3 1 iter: 11 17:47:45 -4.99 -3.49 -545.336375 3 1 iter: 12 17:48:45 -4.73 -3.09 -545.339919 2 1 iter: 13 17:49:44 -4.86 -3.44 -545.339497 3 1 iter: 14 17:50:43 -5.24 -3.52 -545.338730 2 1 iter: 15 17:51:43 -5.73 -3.67 -545.337210 3 1 iter: 16 17:52:42 -5.90 -3.70 -545.338135 2 1 iter: 17 17:53:42 -5.53 -3.79 -545.334285 2 1 iter: 18 17:54:41 -5.76 -3.35 -545.336982 2 1 iter: 19 17:55:40 -6.42 -3.99 -545.336569 2 1 iter: 20 17:56:39 -6.36 -4.16 -545.336700 2 1 iter: 21 17:57:39 -6.27 -4.21 -545.335801 2 1 iter: 22 17:58:38 -6.55 -4.26 -545.336243 2 1 iter: 23 17:59:37 -6.51 -4.49 -545.335109 2 1 iter: 24 18:00:37 -6.58 -3.93 -545.337078 2 1 iter: 25 18:01:36 -6.64 -4.04 -545.335832 2 1 iter: 26 18:02:36 -6.82 -4.47 -545.336045 2 1 iter: 27 18:03:35 -7.07 -4.69 -545.335970 2 1 iter: 28 18:04:34 -7.68 -4.74 -545.336108 2 1 Converged after 28 iterations. Dipole moment: (-61.293019, -50.906700, -0.779217) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +450.421129 Potential: -613.184615 External: +0.000000 XC: -407.037274 Entropy (-ST): -1.839927 Local: +25.384615 -------------------------- Free energy: -546.256071 Extrapolated: -545.336108 Dipole-layer corrected work functions: 5.686898, 8.050974 eV Fermi level: -6.86894 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.01905 0.54516 0 338 -6.94469 0.45388 0 339 -6.86188 0.32157 0 340 -6.83852 0.28303 1 337 -6.93601 0.44112 1 338 -6.88864 0.36607 1 339 -6.86995 0.33502 1 340 -6.85751 0.31431 No gap Forces in eV/Ang: 0 O -0.00170 0.00864 -0.34238 1 O 0.00020 -0.00187 0.44946 2 O -0.44883 -0.00002 -0.66086 3 O 0.44798 -0.00017 -0.66087 4 O -0.00208 0.00369 -0.00243 5 O 0.00616 -0.01972 0.42590 6 O -0.00476 0.01503 -0.08226 7 O 0.00403 0.01485 -0.08069 8 O 0.00619 0.14968 -0.36060 9 O 0.00287 -0.02404 0.01131 10 O 0.01880 0.01561 0.01300 11 O -0.01265 0.01811 0.01353 12 O 0.00894 0.30235 -0.04034 13 O -0.05475 -0.02274 0.00011 14 O -0.00078 -0.01130 -0.32200 15 O 0.00053 -0.00295 0.47019 16 O -0.45128 -0.00225 -0.65492 17 O 0.45307 -0.00074 -0.65493 18 O 0.00063 -0.00876 0.01995 19 O 0.00172 -0.00387 0.39252 20 O -0.02492 0.00186 -0.08720 21 O 0.02464 0.00096 -0.08560 22 O 0.00678 -0.24931 -0.18099 23 O 0.00911 0.01824 0.03379 24 O -0.00600 0.01439 0.02919 25 O 0.01591 0.01244 0.03290 26 O 0.02575 -0.21321 -0.27247 27 O 0.14255 0.05598 -0.04598 28 O -0.17022 0.06780 -0.06265 29 O 0.00152 -0.00838 -0.32882 30 O -0.00048 0.00417 0.47631 31 O -0.45003 0.00257 -0.66087 32 O 0.45121 0.00127 -0.66007 33 O 0.00122 -0.00047 -0.00666 34 O -0.00572 -0.02190 0.42969 35 O -0.00992 -0.01352 -0.08832 36 O 0.00998 -0.01244 -0.08708 37 O -0.02396 0.03088 -0.09551 38 O 0.01051 0.00802 0.05478 39 O 0.02451 0.01039 0.01931 40 O -0.02239 0.01245 0.02099 41 O -0.06443 0.03215 0.37168 42 O 0.09243 -0.02232 0.01031 43 O -0.12003 -0.02274 -0.01053 44 O -0.00048 -0.00060 1.44548 45 O -0.00028 -0.00411 1.41964 46 O -0.00006 0.00295 1.42195 47 Ru 0.00025 0.00056 1.64985 48 Ru 0.00106 0.02340 -2.41325 49 Ru -0.00068 -0.00365 0.09734 50 Ru -0.00719 0.01483 -0.31786 51 Ru 0.00121 0.05563 -0.16202 52 Ru -0.00216 -0.00490 0.02440 53 Ti -0.01848 0.00957 0.02906 54 Ru 0.00466 -0.12326 0.36491 55 Ru 0.00009 -0.00372 1.64050 56 Ru -0.00104 0.00001 -2.39902 57 Ru -0.00108 -0.00591 0.20639 58 Ru 0.00331 0.02974 -0.25247 59 Ru -0.00316 -0.01356 -0.13213 60 Ru 0.00597 0.00703 0.02013 61 Ru 0.10161 0.35351 0.19269 62 Ru -0.00169 0.00379 1.65090 63 Ru 0.00031 -0.02267 -2.41185 64 Ru 0.00115 0.01608 0.20537 65 Ru 0.00203 -0.01833 -0.29436 66 Ru -0.00160 0.05434 -0.05535 67 Ru 0.00216 -0.01550 -0.00793 68 Ru 0.10275 -0.34364 0.04565 69 O -0.23933 0.00915 -0.03115 70 O 0.00609 0.01374 0.00269 71 O -0.00421 -0.01388 0.02515 72 O 0.05678 -0.02003 0.01018 73 Ti 0.02807 0.00030 0.00563 74 Ti -0.01564 -0.04032 0.00895 75 H 0.11020 0.02899 0.37951 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.198054 0.001384 20.137536 ( 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 0.004454 0.016130 23.386080 ( 0.0000, 0.0000, 0.0000) 9 O 3.198896 -0.000486 22.629518 ( 0.0000, 0.0000, 0.0000) 10 O 1.235152 1.558637 21.418395 ( 0.0000, 0.0000, 0.0000) 11 O 5.161699 1.558324 21.417139 ( 0.0000, 0.0000, 0.0000) 12 O 0.002065 0.028704 25.941338 ( 0.0000, 0.0000, 0.0000) 13 O 4.480691 1.551095 24.722260 ( 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 3.197852 3.114926 20.150923 ( 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 0.002654 3.129879 23.408030 ( 0.0000, 0.0000, 0.0000) 23 O 3.200268 3.110508 22.571927 ( 0.0000, 0.0000, 0.0000) 24 O 1.232618 4.666503 21.411537 ( 0.0000, 0.0000, 0.0000) 25 O 5.164444 4.665597 21.411187 ( 0.0000, 0.0000, 0.0000) 26 O 0.003702 3.083134 25.810212 ( 0.0000, 0.0000, 0.0000) 27 O 4.486537 4.679903 24.767912 ( 0.0000, 0.0000, 0.0000) 28 O 1.910858 4.682696 24.765669 ( 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 3.197941 6.213430 20.150056 ( 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 -0.000733 6.183514 23.397780 ( 0.0000, 0.0000, 0.0000) 38 O 3.200079 6.220498 22.574075 ( 0.0000, 0.0000, 0.0000) 39 O 1.238497 7.773182 21.417622 ( 0.0000, 0.0000, 0.0000) 40 O 5.159082 7.774335 21.416016 ( 0.0000, 0.0000, 0.0000) 41 O -0.003564 6.232950 25.947125 ( 0.0000, 0.0000, 0.0000) 42 O 4.501300 7.763774 24.730241 ( 0.0000, 0.0000, 0.0000) 43 O 1.893408 7.761964 24.727441 ( 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 0.001722 0.003528 21.426977 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199568 1.540983 21.441033 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196654 0.008872 25.074497 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000674 1.512230 24.796521 ( 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 0.001353 3.113925 21.435194 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198644 4.665442 21.435398 ( 0.0000, 0.0000, 0.0000) 61 Ru -0.003208 4.611910 24.661723 ( 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 0.001353 6.222170 21.444739 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198793 7.786881 21.439825 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.003971 7.867567 24.671259 ( 0.0000, 0.0000, 0.0000) 69 O 3.172539 6.250763 26.778395 ( 0.0000, 0.0000, 0.0000) 70 O 3.194461 3.079984 26.775898 ( 0.0000, 0.0000, 0.0000) 71 O 3.195032 -0.001048 26.721579 ( 0.0000, 0.0000, 0.0000) 72 O 1.915621 1.551464 24.722119 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.209688 6.219000 25.132374 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.196863 3.101394 25.136119 ( 0.0000, 0.0000, 0.0000) 75 H 0.732422 6.231250 26.591919 ( 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 18:06:44 -2.39 +inf -545.668974 3 1 iter: 2 18:07:43 -2.11 -2.40 -568.633291 3 1 iter: 3 18:08:43 -2.37 -1.48 -545.422058 4 1 iter: 4 18:09:43 -2.94 -2.69 -545.422023 3 1 iter: 5 18:10:43 -3.81 -2.88 -545.373146 3 1 iter: 6 18:11:42 -4.00 -3.33 -545.390764 3 1 iter: 7 18:12:41 -4.60 -3.05 -545.373657 3 1 iter: 8 18:13:41 -4.61 -3.42 -545.367858 2 1 iter: 9 18:14:40 -4.96 -3.24 -545.369255 2 1 iter: 10 18:15:39 -5.21 -3.62 -545.369416 2 1 iter: 11 18:16:39 -5.28 -3.67 -545.365490 3 1 iter: 12 18:17:38 -5.34 -3.46 -545.366926 3 1 iter: 13 18:18:37 -5.41 -3.55 -545.369050 3 1 iter: 14 18:19:37 -5.66 -3.73 -545.367349 2 1 iter: 15 18:20:36 -5.75 -4.05 -545.367175 2 1 iter: 16 18:21:36 -5.94 -4.09 -545.368881 2 1 iter: 17 18:22:35 -6.48 -4.03 -545.367533 2 1 iter: 18 18:23:34 -6.79 -4.36 -545.367993 2 1 iter: 19 18:24:34 -7.10 -4.40 -545.368157 2 1 iter: 20 18:25:34 -7.22 -4.21 -545.368057 2 1 iter: 21 18:26:33 -6.94 -4.44 -545.367713 2 1 iter: 22 18:27:33 -7.03 -4.57 -545.368242 2 1 iter: 23 18:28:33 -7.26 -4.46 -545.367653 2 1 iter: 24 18:29:32 -7.53 -4.78 -545.367877 2 1 Converged after 24 iterations. Dipole moment: (-61.353738, -51.956133, -0.777662) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +449.902168 Potential: -612.763453 External: +0.000000 XC: -406.961577 Entropy (-ST): -1.831570 Local: +25.370770 -------------------------- Free energy: -546.283662 Extrapolated: -545.367877 Dipole-layer corrected work functions: 5.686643, 8.046001 eV Fermi level: -6.86632 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.01761 0.54632 0 338 -6.94272 0.45482 0 339 -6.86034 0.32336 0 340 -6.83832 0.28696 1 337 -6.93403 0.44205 1 338 -6.88722 0.36804 1 339 -6.86671 0.33399 1 340 -6.85584 0.31588 No gap Forces in eV/Ang: 0 O -0.00144 0.00692 -0.34029 1 O 0.00022 -0.00186 0.44921 2 O -0.44877 -0.00011 -0.66053 3 O 0.44795 -0.00025 -0.66050 4 O -0.00182 0.00653 0.00186 5 O 0.00606 -0.02311 0.39935 6 O -0.00492 0.01509 -0.08131 7 O 0.00439 0.01502 -0.07985 8 O -0.00641 0.10512 -0.27526 9 O 0.00148 -0.02145 0.00048 10 O 0.02646 0.02585 -0.01509 11 O -0.01552 0.02671 -0.01418 12 O 0.00210 0.19375 0.00804 13 O -0.05418 -0.02952 0.00956 14 O -0.00064 -0.01018 -0.31975 15 O 0.00050 -0.00326 0.47052 16 O -0.45162 -0.00248 -0.65484 17 O 0.45313 -0.00124 -0.65489 18 O 0.00073 -0.00945 0.02145 19 O 0.00224 -0.00727 0.36849 20 O -0.02540 0.00136 -0.08629 21 O 0.02519 0.00068 -0.08474 22 O 0.00149 -0.18867 -0.18824 23 O 0.00798 0.01624 0.02671 24 O -0.00592 0.01540 0.01313 25 O 0.01413 0.01576 0.01305 26 O 0.01393 -0.15109 -0.24088 27 O 0.06565 0.03936 -0.04390 28 O -0.06707 0.05797 -0.06635 29 O 0.00150 -0.00879 -0.32843 30 O -0.00042 0.00442 0.47447 31 O -0.45029 0.00304 -0.66072 32 O 0.45126 0.00194 -0.66002 33 O 0.00123 -0.00304 -0.00531 34 O -0.00437 -0.02062 0.42805 35 O -0.01018 -0.01319 -0.08775 36 O 0.01016 -0.01240 -0.08648 37 O -0.01639 0.04410 -0.04611 38 O 0.00773 0.00795 0.05827 39 O 0.01946 0.01639 0.00363 40 O -0.01718 0.01612 0.00601 41 O 0.00615 0.03320 0.17518 42 O 0.05795 0.00118 0.00439 43 O -0.05559 -0.01173 -0.01824 44 O -0.00042 -0.00037 1.44719 45 O -0.00023 -0.00441 1.42126 46 O -0.00003 0.00294 1.42418 47 Ru 0.00029 0.00084 1.64920 48 Ru 0.00101 0.02327 -2.41153 49 Ru -0.00075 -0.00204 0.09582 50 Ru -0.00713 0.01871 -0.33343 51 Ru -0.00104 0.05468 -0.13006 52 Ru -0.00439 -0.00084 0.05149 53 Ti -0.00140 -0.01047 0.01734 54 Ru 0.00535 -0.09841 0.18019 55 Ru 0.00013 -0.00399 1.64002 56 Ru -0.00091 -0.00058 -2.39668 57 Ru -0.00121 -0.00759 0.20995 58 Ru 0.00273 0.03099 -0.26215 59 Ru -0.00259 -0.00795 -0.05768 60 Ru 0.00552 0.00301 0.03730 61 Ru 0.09282 0.35269 0.40365 62 Ru -0.00152 0.00390 1.65136 63 Ru 0.00030 -0.02184 -2.40985 64 Ru 0.00104 0.01605 0.20336 65 Ru 0.00172 -0.01985 -0.30716 66 Ru -0.00591 0.03130 -0.07786 67 Ru 0.00312 -0.01104 0.01589 68 Ru 0.09116 -0.41785 0.25028 69 O -0.24250 -0.00435 -0.01477 70 O 0.00388 0.01463 0.00357 71 O -0.00629 -0.01208 0.03115 72 O 0.05802 -0.02794 0.01585 73 Ti 0.00701 0.00313 -0.00238 74 Ti -0.00158 -0.02297 -0.00210 75 H 0.03596 0.03516 0.27092 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197949 0.001690 20.137542 ( 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 0.004864 0.023031 23.372596 ( 0.0000, 0.0000, 0.0000) 9 O 3.199025 -0.001701 22.630011 ( 0.0000, 0.0000, 0.0000) 10 O 1.236098 1.559580 21.418440 ( 0.0000, 0.0000, 0.0000) 11 O 5.160980 1.559369 21.417245 ( 0.0000, 0.0000, 0.0000) 12 O 0.002270 0.041896 25.940618 ( 0.0000, 0.0000, 0.0000) 13 O 4.477241 1.549862 24.722562 ( 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 3.197890 3.114384 20.152009 ( 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 0.003028 3.118703 23.402173 ( 0.0000, 0.0000, 0.0000) 23 O 3.200713 3.111412 22.573789 ( 0.0000, 0.0000, 0.0000) 24 O 1.232363 4.667265 21.412631 ( 0.0000, 0.0000, 0.0000) 25 O 5.165153 4.666244 21.412428 ( 0.0000, 0.0000, 0.0000) 26 O 0.004672 3.073162 25.797494 ( 0.0000, 0.0000, 0.0000) 27 O 4.492374 4.683871 24.766477 ( 0.0000, 0.0000, 0.0000) 28 O 1.904365 4.687795 24.763361 ( 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 3.198015 6.213352 20.149793 ( 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 -0.001682 6.185114 23.395434 ( 0.0000, 0.0000, 0.0000) 38 O 3.200554 6.220885 22.577324 ( 0.0000, 0.0000, 0.0000) 39 O 1.239803 7.773829 21.418154 ( 0.0000, 0.0000, 0.0000) 40 O 5.157847 7.775084 21.416614 ( 0.0000, 0.0000, 0.0000) 41 O -0.005163 6.234880 25.974710 ( 0.0000, 0.0000, 0.0000) 42 O 4.506034 7.761477 24.731522 ( 0.0000, 0.0000, 0.0000) 43 O 1.887883 7.758898 24.727612 ( 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 0.001741 0.006026 21.419997 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199485 1.540784 21.442732 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196200 0.009866 25.075820 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000903 1.506487 24.810333 ( 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 0.001315 3.113632 21.430376 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198941 4.665723 21.436626 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.000183 4.618811 24.661359 ( 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 0.001277 6.224429 21.441718 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198894 7.786285 21.439782 ( 0.0000, 0.0000, 0.0000) 68 Ru -0.000734 7.859332 24.664767 ( 0.0000, 0.0000, 0.0000) 69 O 3.158856 6.250731 26.776935 ( 0.0000, 0.0000, 0.0000) 70 O 3.194735 3.080871 26.775722 ( 0.0000, 0.0000, 0.0000) 71 O 3.194740 -0.001898 26.722779 ( 0.0000, 0.0000, 0.0000) 72 O 1.919159 1.550322 24.722901 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.211947 6.218886 25.131560 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.196496 3.098942 25.136358 ( 0.0000, 0.0000, 0.0000) 75 H 0.738883 6.232950 26.614111 ( 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 18:31:42 -2.12 +inf -545.510052 3 1 iter: 2 18:32:41 -2.70 -2.72 -547.308222 3 1 iter: 3 18:33:40 -2.95 -1.92 -546.027949 3 1 iter: 4 18:34:40 -3.61 -2.22 -545.444908 2 1 iter: 5 18:35:39 -4.04 -2.93 -545.424129 3 1 iter: 6 18:36:38 -4.14 -2.97 -545.428859 3 1 iter: 7 18:37:38 -4.42 -3.04 -545.409342 3 1 iter: 8 18:38:37 -4.51 -3.17 -545.402286 3 1 iter: 9 18:39:36 -4.88 -3.45 -545.416020 2 1 iter: 10 18:40:35 -4.84 -3.10 -545.398858 2 1 iter: 11 18:41:35 -5.00 -3.20 -545.398983 3 1 iter: 12 18:42:34 -5.00 -3.62 -545.400889 3 1 iter: 13 18:43:34 -5.13 -3.53 -545.396413 3 1 iter: 14 18:44:34 -5.45 -3.58 -545.397824 2 1 iter: 15 18:45:33 -5.51 -3.82 -545.401376 2 1 iter: 16 18:46:33 -5.91 -3.70 -545.397057 2 1 iter: 17 18:47:32 -6.00 -3.64 -545.398450 2 1 iter: 18 18:48:32 -6.15 -4.12 -545.399232 2 1 iter: 19 18:49:31 -6.66 -4.15 -545.398474 2 1 iter: 20 18:50:30 -6.65 -4.19 -545.399318 2 1 iter: 21 18:51:29 -6.43 -4.29 -545.400247 2 1 iter: 22 18:52:28 -6.74 -4.02 -545.398281 2 1 iter: 23 18:53:28 -6.64 -3.97 -545.399247 2 1 iter: 24 18:54:27 -6.66 -4.50 -545.399715 2 1 iter: 25 18:55:27 -6.92 -4.37 -545.398911 2 1 iter: 26 18:56:26 -7.15 -4.53 -545.399350 2 1 iter: 27 18:57:25 -7.23 -4.57 -545.399438 2 1 iter: 28 18:58:25 -7.10 -4.48 -545.398092 2 1 iter: 29 18:59:24 -7.05 -3.91 -545.399052 2 1 iter: 30 19:00:24 -7.49 -4.95 -545.399170 2 1 Converged after 30 iterations. Dipole moment: (-61.605752, -53.491369, -0.769521) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +449.086032 Potential: -612.105434 External: +0.000000 XC: -406.840733 Entropy (-ST): -1.819577 Local: +25.370753 -------------------------- Free energy: -546.308958 Extrapolated: -545.399170 Dipole-layer corrected work functions: 5.686531, 8.021191 eV Fermi level: -6.85386 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -7.00529 0.54647 0 338 -6.93104 0.45594 0 339 -6.84951 0.32608 0 340 -6.82987 0.29354 1 337 -6.92214 0.44291 1 338 -6.87632 0.37061 1 339 -6.85292 0.33177 1 340 -6.84506 0.31867 No gap Forces in eV/Ang: 0 O -0.00108 0.00270 -0.33561 1 O 0.00024 -0.00255 0.45106 2 O -0.44848 -0.00010 -0.65929 3 O 0.44775 -0.00021 -0.65924 4 O -0.00091 0.01044 0.01462 5 O 0.00605 -0.02460 0.36101 6 O -0.00516 0.01519 -0.07853 7 O 0.00496 0.01530 -0.07725 8 O -0.00967 0.01942 0.00599 9 O -0.00014 -0.01431 -0.00731 10 O 0.02911 0.03499 -0.06034 11 O -0.01739 0.03387 -0.05896 12 O 0.00550 -0.05445 0.10417 13 O -0.05363 -0.03968 0.03683 14 O -0.00041 -0.00613 -0.31530 15 O 0.00046 -0.00281 0.47299 16 O -0.45159 -0.00229 -0.65402 17 O 0.45277 -0.00139 -0.65411 18 O 0.00097 -0.00887 0.02360 19 O 0.00263 -0.01030 0.34339 20 O -0.02593 0.00082 -0.08339 21 O 0.02583 0.00051 -0.08198 22 O -0.01047 -0.05098 -0.08246 23 O 0.00384 0.01107 0.02219 24 O -0.00523 0.01593 -0.01067 25 O 0.00934 0.01803 -0.01510 26 O -0.00742 0.04770 -0.08310 27 O -0.03741 0.03778 -0.01487 28 O 0.08337 0.06724 -0.05458 29 O 0.00156 -0.00771 -0.32773 30 O -0.00037 0.00436 0.47242 31 O -0.45047 0.00304 -0.65987 32 O 0.45112 0.00219 -0.65929 33 O 0.00135 -0.00722 0.00280 34 O -0.00236 -0.01270 0.43139 35 O -0.01063 -0.01295 -0.08512 36 O 0.01054 -0.01268 -0.08395 37 O -0.00071 0.05678 0.05415 38 O -0.00127 0.00455 0.05724 39 O 0.00314 0.02198 -0.02546 40 O -0.00325 0.01879 -0.02228 41 O 0.03158 0.01666 -0.05106 42 O 0.00702 0.00515 0.01722 43 O 0.04486 -0.01879 -0.01360 44 O -0.00035 -0.00095 1.44809 45 O -0.00014 -0.00359 1.42228 46 O -0.00001 0.00267 1.42576 47 Ru 0.00035 -0.00013 1.64690 48 Ru 0.00089 0.02302 -2.40871 49 Ru -0.00084 0.00090 0.10001 50 Ru -0.00701 0.02840 -0.35658 51 Ru -0.00306 0.03603 -0.05329 52 Ru -0.00463 0.00896 0.06411 53 Ti 0.02474 -0.02424 0.01357 54 Ru 0.00745 -0.04551 -0.13155 55 Ru 0.00015 -0.00279 1.63766 56 Ru -0.00075 -0.00030 -2.39429 57 Ru -0.00128 -0.01001 0.22242 58 Ru 0.00207 0.02750 -0.28025 59 Ru 0.00053 0.00908 0.04904 60 Ru 0.00332 0.00252 0.04811 61 Ru 0.04399 0.13022 0.36857 62 Ru -0.00130 0.00376 1.65131 63 Ru 0.00034 -0.02173 -2.40756 64 Ru 0.00084 0.01575 0.20492 65 Ru 0.00112 -0.02567 -0.33096 66 Ru -0.00792 -0.00304 -0.08174 67 Ru 0.00237 -0.00775 0.03893 68 Ru 0.04314 -0.28872 0.28643 69 O -0.21570 -0.02699 0.02114 70 O 0.00002 0.02359 -0.00260 71 O -0.00980 -0.01861 0.02446 72 O 0.06037 -0.03897 0.03717 73 Ti -0.00844 0.00265 -0.01437 74 Ti 0.02200 -0.00873 -0.01136 75 H -0.02224 0.03926 0.15785 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O Ru O Ru ORu O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197913 0.001920 20.137784 ( 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 0.004793 0.024777 23.369849 ( 0.0000, 0.0000, 0.0000) 9 O 3.199049 -0.002178 22.629988 ( 0.0000, 0.0000, 0.0000) 10 O 1.236768 1.560340 21.417466 ( 0.0000, 0.0000, 0.0000) 11 O 5.160554 1.560133 21.416306 ( 0.0000, 0.0000, 0.0000) 12 O 0.002423 0.043662 25.942173 ( 0.0000, 0.0000, 0.0000) 13 O 4.475688 1.548958 24.723232 ( 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 3.197913 3.114134 20.152614 ( 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 0.002932 3.115569 23.399495 ( 0.0000, 0.0000, 0.0000) 23 O 3.200864 3.111776 22.574518 ( 0.0000, 0.0000, 0.0000) 24 O 1.232222 4.667679 21.412686 ( 0.0000, 0.0000, 0.0000) 25 O 5.165455 4.666670 21.412441 ( 0.0000, 0.0000, 0.0000) 26 O 0.004758 3.072009 25.793597 ( 0.0000, 0.0000, 0.0000) 27 O 4.492974 4.685249 24.765919 ( 0.0000, 0.0000, 0.0000) 28 O 1.904379 4.689875 24.761969 ( 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 3.198051 6.213218 20.149787 ( 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 -0.001891 6.186374 23.395772 ( 0.0000, 0.0000, 0.0000) 38 O 3.200627 6.221037 22.578892 ( 0.0000, 0.0000, 0.0000) 39 O 1.240108 7.774319 21.417853 ( 0.0000, 0.0000, 0.0000) 40 O 5.157556 7.775541 21.416378 ( 0.0000, 0.0000, 0.0000) 41 O -0.004586 6.235558 25.979654 ( 0.0000, 0.0000, 0.0000) 42 O 4.507078 7.761148 24.732043 ( 0.0000, 0.0000, 0.0000) 43 O 1.887536 7.758048 24.727403 ( 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 0.001695 0.007126 21.417691 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199392 1.540894 21.444108 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.196508 0.009645 25.076299 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001065 1.504586 24.811084 ( 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 0.001310 3.113713 21.430169 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199056 4.665826 21.437662 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.001595 4.622479 24.667552 ( 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 0.001130 6.224846 21.439776 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198953 7.786027 21.440403 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.000650 7.852757 24.668366 ( 0.0000, 0.0000, 0.0000) 69 O 3.152622 6.250302 26.777100 ( 0.0000, 0.0000, 0.0000) 70 O 3.194790 3.081437 26.775678 ( 0.0000, 0.0000, 0.0000) 71 O 3.194522 -0.002377 26.723440 ( 0.0000, 0.0000, 0.0000) 72 O 1.920844 1.549451 24.723672 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.212245 6.218909 25.131097 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.196778 3.098325 25.136201 ( 0.0000, 0.0000, 0.0000) 75 H 0.739358 6.233927 26.620632 ( 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 19:02:33 -2.91 +inf -545.505296 3 1 iter: 2 19:03:33 -2.34 -2.50 -559.958287 3 1 iter: 3 19:04:32 -2.59 -1.51 -545.856887 4 1 iter: 4 19:05:31 -2.93 -2.32 -545.431164 3 1 iter: 5 19:06:30 -3.57 -3.05 -545.413002 3 1 iter: 6 19:07:30 -4.20 -3.36 -545.411697 3 1 iter: 7 19:08:29 -4.73 -3.60 -545.412847 2 1 iter: 8 19:09:28 -4.96 -3.55 -545.413546 3 1 iter: 9 19:10:28 -4.86 -3.49 -545.408824 3 1 iter: 10 19:11:27 -5.10 -3.04 -545.411271 3 1 iter: 11 19:12:27 -5.39 -3.72 -545.411261 2 1 iter: 12 19:13:26 -5.67 -3.55 -545.412428 3 1 iter: 13 19:14:26 -5.63 -3.62 -545.408524 2 1 iter: 14 19:15:25 -5.82 -4.14 -545.408070 2 1 iter: 15 19:16:24 -6.23 -4.32 -545.407863 2 1 iter: 16 19:17:24 -6.42 -4.34 -545.407297 2 1 iter: 17 19:18:23 -7.05 -4.19 -545.407725 2 1 iter: 18 19:19:23 -7.10 -4.47 -545.408382 2 1 iter: 19 19:20:22 -7.27 -4.38 -545.407775 2 1 iter: 20 19:21:22 -6.86 -4.51 -545.408770 2 1 iter: 21 19:22:21 -7.23 -4.31 -545.408524 2 1 iter: 22 19:23:20 -7.72 -4.47 -545.408316 2 1 Converged after 22 iterations. Dipole moment: (-61.746931, -53.759182, -0.765478) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +448.466963 Potential: -611.596576 External: +0.000000 XC: -406.740659 Entropy (-ST): -1.817702 Local: +25.370807 -------------------------- Free energy: -546.317168 Extrapolated: -545.408316 Dipole-layer corrected work functions: 5.686526, 8.008920 eV Fermi level: -6.84772 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.99822 0.54554 0 338 -6.92504 0.45613 0 339 -6.84389 0.32694 0 340 -6.82468 0.29509 1 337 -6.91600 0.44291 1 338 -6.87023 0.37069 1 339 -6.84628 0.33092 1 340 -6.83903 0.31886 No gap Forces in eV/Ang: 0 O -0.00106 0.00174 -0.33384 1 O 0.00025 -0.00285 0.45160 2 O -0.44907 -0.00016 -0.65892 3 O 0.44837 -0.00027 -0.65889 4 O -0.00034 0.01068 0.02127 5 O 0.00615 -0.02127 0.35105 6 O -0.00555 0.01513 -0.07902 7 O 0.00548 0.01534 -0.07780 8 O -0.01037 -0.02517 0.11282 9 O -0.00007 -0.01010 -0.00381 10 O 0.01945 0.03013 -0.06650 11 O -0.01253 0.02874 -0.06628 12 O 0.00573 -0.09642 0.06078 13 O -0.03529 -0.04253 0.04159 14 O -0.00036 -0.00475 -0.31388 15 O 0.00044 -0.00267 0.47358 16 O -0.45208 -0.00213 -0.65390 17 O 0.45321 -0.00128 -0.65400 18 O 0.00100 -0.00702 0.02273 19 O 0.00282 -0.00907 0.34480 20 O -0.02611 0.00050 -0.08326 21 O 0.02601 0.00030 -0.08191 22 O -0.01374 0.01413 -0.00712 23 O 0.00202 0.00877 0.02723 24 O -0.00317 0.01496 -0.01284 25 O 0.00464 0.01653 -0.01742 26 O -0.01089 0.06987 -0.05621 27 O -0.04694 0.04177 0.00611 28 O 0.09984 0.07093 -0.03682 29 O 0.00165 -0.00654 -0.32753 30 O -0.00037 0.00429 0.47122 31 O -0.45118 0.00299 -0.65978 32 O 0.45175 0.00220 -0.65921 33 O 0.00136 -0.00759 0.00930 34 O -0.00210 -0.00808 0.43009 35 O -0.01110 -0.01269 -0.08508 36 O 0.01100 -0.01262 -0.08404 37 O 0.00391 0.04391 0.08407 38 O -0.00413 0.00380 0.05261 39 O -0.00637 0.02056 -0.03258 40 O 0.00511 0.01725 -0.03029 41 O 0.06687 -0.00657 -0.00398 42 O 0.00001 -0.00257 0.03248 43 O 0.05751 -0.02510 -0.00083 44 O -0.00032 -0.00128 1.44722 45 O -0.00010 -0.00327 1.42180 46 O -0.00001 0.00274 1.42535 47 Ru 0.00038 -0.00091 1.64599 48 Ru 0.00084 0.02246 -2.40853 49 Ru -0.00084 0.00212 0.10577 50 Ru -0.00704 0.03257 -0.36279 51 Ru -0.00236 0.01391 -0.01424 52 Ru -0.00230 0.01278 0.04333 53 Ti 0.02930 -0.02951 0.01343 54 Ru 0.00871 -0.04613 -0.19086 55 Ru 0.00013 -0.00220 1.63648 56 Ru -0.00074 0.00020 -2.39445 57 Ru -0.00123 -0.01055 0.23174 58 Ru 0.00211 0.02269 -0.28663 59 Ru 0.00251 0.02168 0.05415 60 Ru 0.00161 0.00858 0.03678 61 Ru 0.01648 -0.00557 0.18996 62 Ru -0.00128 0.00390 1.65099 63 Ru 0.00038 -0.02163 -2.40793 64 Ru 0.00077 0.01534 0.20781 65 Ru 0.00104 -0.02793 -0.34032 66 Ru -0.00438 -0.00296 -0.04575 67 Ru 0.00052 -0.01086 0.03417 68 Ru 0.01736 -0.11300 0.19003 69 O -0.21876 -0.02433 0.01755 70 O -0.00008 0.03002 -0.00733 71 O -0.01017 -0.02422 0.02258 72 O 0.04302 -0.04145 0.04051 73 Ti -0.00153 -0.00194 -0.00084 74 Ti 0.02730 0.00159 -0.01217 75 H -0.04537 0.04191 0.13295 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197867 0.002442 20.138622 ( 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 0.004445 0.025974 23.369680 ( 0.0000, 0.0000, 0.0000) 9 O 3.199077 -0.002959 22.629907 ( 0.0000, 0.0000, 0.0000) 10 O 1.237949 1.561914 21.414726 ( 0.0000, 0.0000, 0.0000) 11 O 5.159793 1.561677 21.413601 ( 0.0000, 0.0000, 0.0000) 12 O 0.002754 0.043410 25.944953 ( 0.0000, 0.0000, 0.0000) 13 O 4.473193 1.546848 24.725029 ( 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 3.197965 3.113690 20.153868 ( 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 0.002466 3.112541 23.396473 ( 0.0000, 0.0000, 0.0000) 23 O 3.201082 3.112405 22.576075 ( 0.0000, 0.0000, 0.0000) 24 O 1.231992 4.668521 21.412466 ( 0.0000, 0.0000, 0.0000) 25 O 5.165895 4.667559 21.412063 ( 0.0000, 0.0000, 0.0000) 26 O 0.004605 3.072295 25.787635 ( 0.0000, 0.0000, 0.0000) 27 O 4.492633 4.687851 24.765499 ( 0.0000, 0.0000, 0.0000) 28 O 1.906698 4.693972 24.759515 ( 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 3.198127 6.212880 20.150047 ( 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 -0.002034 6.188808 23.398220 ( 0.0000, 0.0000, 0.0000) 38 O 3.200601 6.221306 22.581955 ( 0.0000, 0.0000, 0.0000) 39 O 1.240245 7.775373 21.416699 ( 0.0000, 0.0000, 0.0000) 40 O 5.157401 7.776478 21.415350 ( 0.0000, 0.0000, 0.0000) 41 O -0.002041 6.236005 25.985496 ( 0.0000, 0.0000, 0.0000) 42 O 4.508292 7.760707 24.733514 ( 0.0000, 0.0000, 0.0000) 43 O 1.888510 7.756509 24.727193 ( 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 0.008615 21.414804 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199244 1.541355 21.446576 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.197569 0.008599 25.077199 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.001475 1.501137 24.807398 ( 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 0.001372 3.114401 21.431078 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199219 4.666210 21.439663 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.003584 4.626429 24.678685 ( 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 0.000880 6.225327 21.436685 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199022 7.785419 21.441888 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.002654 7.843016 24.676978 ( 0.0000, 0.0000, 0.0000) 69 O 3.139986 6.249279 26.777658 ( 0.0000, 0.0000, 0.0000) 70 O 3.194858 3.082868 26.775436 ( 0.0000, 0.0000, 0.0000) 71 O 3.194021 -0.003562 26.724767 ( 0.0000, 0.0000, 0.0000) 72 O 1.923689 1.547412 24.725558 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.212579 6.218861 25.130714 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.197773 3.097738 25.135731 ( 0.0000, 0.0000, 0.0000) 75 H 0.738557 6.236104 26.631208 ( 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 19:25:30 -2.46 +inf -545.792349 3 1 iter: 2 19:26:29 -1.79 -2.24 -593.169367 34 1 iter: 3 19:27:28 -2.42 -1.25 -555.784768 3 1 iter: 4 19:28:28 -2.23 -1.61 -545.648821 4 1 iter: 5 19:29:27 -2.91 -2.56 -545.456826 3 1 iter: 6 19:30:27 -3.43 -2.87 -545.437327 3 1 iter: 7 19:31:26 -3.71 -3.20 -545.418482 3 1 iter: 8 19:32:26 -4.50 -3.14 -545.429058 3 1 iter: 9 19:33:25 -4.57 -3.32 -545.429234 3 1 iter: 10 19:34:25 -4.91 -3.27 -545.422092 2 1 iter: 11 19:35:24 -5.20 -3.56 -545.423819 2 1 iter: 12 19:36:24 -5.24 -3.44 -545.421045 3 1 iter: 13 19:37:23 -5.19 -3.72 -545.417581 3 1 iter: 14 19:38:22 -5.41 -3.92 -545.415996 2 1 iter: 15 19:39:22 -5.93 -3.70 -545.418666 2 1 iter: 16 19:40:22 -6.06 -3.98 -545.416708 2 1 iter: 17 19:41:21 -6.15 -4.03 -545.416359 2 1 iter: 18 19:42:20 -6.45 -3.90 -545.416961 2 1 iter: 19 19:43:20 -6.78 -4.01 -545.417087 2 1 iter: 20 19:44:19 -6.71 -4.16 -545.417605 2 1 iter: 21 19:45:18 -6.55 -4.31 -545.418223 2 1 iter: 22 19:46:18 -7.07 -4.70 -545.418222 2 1 iter: 23 19:47:17 -7.61 -4.69 -545.417929 2 1 Converged after 23 iterations. Dipole moment: (-62.018457, -53.784786, -0.760112) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +447.476944 Potential: -610.790219 External: +0.000000 XC: -406.573154 Entropy (-ST): -1.818605 Local: +25.377804 -------------------------- Free energy: -546.327231 Extrapolated: -545.417929 Dipole-layer corrected work functions: 5.687264, 7.993378 eV Fermi level: -6.84032 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.98909 0.54382 0 338 -6.91733 0.45570 0 339 -6.83718 0.32809 0 340 -6.81792 0.29615 1 337 -6.90832 0.44249 1 338 -6.86253 0.37020 1 339 -6.83841 0.33015 1 340 -6.83108 0.31795 No gap Forces in eV/Ang: 0 O -0.00105 0.00091 -0.33350 1 O 0.00025 -0.00264 0.45449 2 O -0.44926 -0.00004 -0.65888 3 O 0.44858 -0.00016 -0.65888 4 O 0.00046 0.00995 0.02733 5 O 0.00642 -0.01291 0.33994 6 O -0.00659 0.01501 -0.07938 7 O 0.00672 0.01538 -0.07811 8 O -0.00695 -0.06425 0.17647 9 O 0.00055 0.00159 0.00202 10 O -0.01162 0.01302 -0.04219 11 O 0.01017 0.01109 -0.04422 12 O 0.00637 -0.10898 -0.01048 13 O -0.00886 -0.03874 0.05391 14 O -0.00030 -0.00309 -0.31349 15 O 0.00040 -0.00267 0.47641 16 O -0.45194 -0.00219 -0.65426 17 O 0.45306 -0.00137 -0.65440 18 O 0.00085 -0.00273 0.01600 19 O 0.00321 -0.00467 0.34915 20 O -0.02613 -0.00039 -0.08286 21 O 0.02603 -0.00048 -0.08149 22 O -0.01285 0.07218 0.08209 23 O -0.00179 0.00180 0.03540 24 O 0.00248 0.01250 -0.00648 25 O -0.00471 0.01346 -0.00965 26 O -0.00650 0.04746 -0.02177 27 O -0.03656 0.03997 0.03565 28 O 0.08824 0.04449 -0.01980 29 O 0.00173 -0.00400 -0.32883 30 O -0.00039 0.00369 0.47181 31 O -0.45135 0.00298 -0.66018 32 O 0.45183 0.00222 -0.65961 33 O 0.00098 -0.00498 0.01542 34 O -0.00203 -0.00267 0.42815 35 O -0.01217 -0.01180 -0.08405 36 O 0.01210 -0.01200 -0.08313 37 O 0.00823 0.01260 0.08351 38 O -0.00816 0.00220 0.03509 39 O -0.01614 0.01658 -0.03010 40 O 0.01422 0.01324 -0.03027 41 O 0.06421 -0.03163 0.08766 42 O -0.00468 -0.01712 0.05486 43 O 0.05504 -0.02445 0.01327 44 O -0.00028 -0.00105 1.44393 45 O -0.00005 -0.00304 1.41926 46 O -0.00003 0.00242 1.42310 47 Ru 0.00042 -0.00126 1.64467 48 Ru 0.00077 0.02165 -2.41192 49 Ru -0.00088 0.00485 0.12043 50 Ru -0.00722 0.03945 -0.36668 51 Ru -0.00071 -0.00678 0.04436 52 Ru 0.00189 0.01783 -0.00082 53 Ti 0.02577 -0.02156 0.01780 54 Ru 0.01325 -0.02845 -0.16379 55 Ru 0.00009 -0.00190 1.63444 56 Ru -0.00077 0.00014 -2.39822 57 Ru -0.00110 -0.01195 0.24862 58 Ru 0.00226 0.01201 -0.29320 59 Ru 0.00328 0.02705 0.03168 60 Ru -0.00113 0.01234 0.01159 61 Ru -0.00480 -0.12570 -0.08172 62 Ru -0.00128 0.00380 1.64990 63 Ru 0.00044 -0.02072 -2.41125 64 Ru 0.00075 0.01413 0.21436 65 Ru 0.00101 -0.03033 -0.35135 66 Ru 0.00198 0.00834 0.02222 67 Ru -0.00281 -0.01252 0.01495 68 Ru -0.00382 0.08787 0.03246 69 O -0.22498 -0.03221 0.00915 70 O -0.00022 0.03493 -0.01334 71 O -0.01136 -0.03044 0.02034 72 O 0.01676 -0.03660 0.04942 73 Ti 0.00294 -0.00532 0.01509 74 Ti 0.02645 0.00275 -0.01216 75 H -0.04845 0.04506 0.12052 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197831 0.003047 20.139767 ( 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 0.004109 0.026295 23.371578 ( 0.0000, 0.0000, 0.0000) 9 O 3.199123 -0.003597 22.629936 ( 0.0000, 0.0000, 0.0000) 10 O 1.238631 1.563390 21.411977 ( 0.0000, 0.0000, 0.0000) 11 O 5.159411 1.563102 21.410842 ( 0.0000, 0.0000, 0.0000) 12 O 0.003149 0.042348 25.946802 ( 0.0000, 0.0000, 0.0000) 13 O 4.470844 1.544443 24.727469 ( 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 3.198022 3.113262 20.155190 ( 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 0.001916 3.110604 23.395303 ( 0.0000, 0.0000, 0.0000) 23 O 3.201243 3.112974 22.578093 ( 0.0000, 0.0000, 0.0000) 24 O 1.231855 4.669455 21.412301 ( 0.0000, 0.0000, 0.0000) 25 O 5.166185 4.668538 21.411738 ( 0.0000, 0.0000, 0.0000) 26 O 0.004475 3.072445 25.781719 ( 0.0000, 0.0000, 0.0000) 27 O 4.492252 4.690899 24.765755 ( 0.0000, 0.0000, 0.0000) 28 O 1.909468 4.698237 24.757066 ( 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 3.198207 6.212535 20.150507 ( 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 -0.002069 6.190972 23.401330 ( 0.0000, 0.0000, 0.0000) 38 O 3.200462 6.221580 22.585172 ( 0.0000, 0.0000, 0.0000) 39 O 1.240161 7.776530 21.415341 ( 0.0000, 0.0000, 0.0000) 40 O 5.157441 7.777492 21.414086 ( 0.0000, 0.0000, 0.0000) 41 O 0.000453 6.235909 25.993638 ( 0.0000, 0.0000, 0.0000) 42 O 4.509539 7.759817 24.735791 ( 0.0000, 0.0000, 0.0000) 43 O 1.889750 7.754638 24.727291 ( 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 0.001507 0.009858 21.412910 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199166 1.542026 21.448503 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.198786 0.007554 25.078368 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002073 1.497590 24.803006 ( 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 0.001472 3.115365 21.431857 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199343 4.666742 21.441457 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.005356 4.627864 24.685331 ( 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 0.000730 6.226077 21.434590 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199025 7.784682 21.443239 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.004432 7.836495 24.683400 ( 0.0000, 0.0000, 0.0000) 69 O 3.125023 6.247831 26.778068 ( 0.0000, 0.0000, 0.0000) 70 O 3.194928 3.084676 26.774965 ( 0.0000, 0.0000, 0.0000) 71 O 3.193399 -0.005105 26.726236 ( 0.0000, 0.0000, 0.0000) 72 O 1.926456 1.545111 24.728014 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.213051 6.218724 25.130688 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.198966 3.097076 25.135190 ( 0.0000, 0.0000, 0.0000) 75 H 0.737954 6.238746 26.643702 ( 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 19:49:27 -2.64 +inf -545.529435 2 1 iter: 2 19:50:27 -2.53 -2.63 -554.842742 3 1 iter: 3 19:51:26 -2.73 -1.62 -545.434304 3 1 iter: 4 19:52:26 -3.61 -3.16 -545.422423 3 1 iter: 5 19:53:25 -3.96 -3.39 -545.431186 3 1 iter: 6 19:54:25 -4.52 -3.36 -545.425115 3 1 iter: 7 19:55:24 -4.79 -3.62 -545.425752 2 1 iter: 8 19:56:24 -5.09 -3.70 -545.422107 2 1 iter: 9 19:57:23 -5.22 -3.26 -545.426425 2 1 iter: 10 19:58:23 -5.47 -3.67 -545.426083 2 1 iter: 11 19:59:22 -5.45 -3.68 -545.428241 3 1 iter: 12 20:00:22 -5.57 -3.71 -545.424492 3 1 iter: 13 20:01:21 -5.92 -3.98 -545.425317 2 1 iter: 14 20:02:21 -5.92 -3.99 -545.421956 2 1 iter: 15 20:03:20 -6.08 -3.52 -545.425021 2 1 iter: 16 20:04:20 -6.74 -4.13 -545.424905 2 1 iter: 17 20:05:19 -6.76 -4.16 -545.424695 2 1 iter: 18 20:06:19 -6.77 -4.44 -545.423550 2 1 iter: 19 20:07:18 -6.95 -4.32 -545.424142 2 1 iter: 20 20:08:17 -6.90 -4.57 -545.423767 2 1 iter: 21 20:09:17 -7.39 -4.41 -545.424477 2 1 iter: 22 20:10:16 -7.26 -4.55 -545.423873 2 1 iter: 23 20:11:16 -7.75 -4.48 -545.424110 2 1 Converged after 23 iterations. Dipole moment: (-62.286100, -53.655193, -0.758138) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +446.700149 Potential: -610.170882 External: +0.000000 XC: -406.429871 Entropy (-ST): -1.819023 Local: +25.386007 -------------------------- Free energy: -546.333621 Extrapolated: -545.424110 Dipole-layer corrected work functions: 5.687263, 7.987388 eV Fermi level: -6.83733 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.98490 0.54262 0 338 -6.91440 0.45579 0 339 -6.83515 0.32971 0 340 -6.81507 0.29639 1 337 -6.90543 0.44264 1 338 -6.85951 0.37016 1 339 -6.83543 0.33017 1 340 -6.82777 0.31741 No gap Forces in eV/Ang: 0 O -0.00096 0.00080 -0.33263 1 O 0.00025 -0.00280 0.45729 2 O -0.44943 0.00005 -0.65862 3 O 0.44878 -0.00008 -0.65866 4 O 0.00096 0.00828 0.02832 5 O 0.00674 -0.00516 0.33381 6 O -0.00774 0.01491 -0.07923 7 O 0.00808 0.01541 -0.07783 8 O -0.00309 -0.07637 0.16679 9 O 0.00113 0.00972 -0.00025 10 O -0.03540 -0.00242 -0.00879 11 O 0.02664 -0.00526 -0.01042 12 O 0.00728 -0.10830 -0.06233 13 O 0.02845 -0.02160 0.05072 14 O -0.00030 -0.00207 -0.31208 15 O 0.00037 -0.00238 0.47906 16 O -0.45188 -0.00210 -0.65430 17 O 0.45300 -0.00130 -0.65446 18 O 0.00063 0.00167 0.00463 19 O 0.00370 0.00019 0.35062 20 O -0.02596 -0.00108 -0.08288 21 O 0.02589 -0.00112 -0.08149 22 O -0.00859 0.09582 0.11656 23 O -0.00653 -0.00269 0.03353 24 O 0.00788 0.00967 0.00203 25 O -0.01240 0.01074 0.00032 26 O 0.00364 0.02661 0.01476 27 O -0.01043 0.02315 0.05162 28 O 0.05510 -0.00407 -0.01810 29 O 0.00178 -0.00176 -0.32935 30 O -0.00042 0.00326 0.47303 31 O -0.45144 0.00287 -0.66020 32 O 0.45186 0.00215 -0.65961 33 O 0.00016 -0.00024 0.01645 34 O -0.00180 0.00080 0.42839 35 O -0.01326 -0.01091 -0.08304 36 O 0.01322 -0.01130 -0.08213 37 O 0.01021 -0.01252 0.05611 38 O -0.01287 0.00190 0.00700 39 O -0.02088 0.01108 -0.02019 40 O 0.01926 0.00807 -0.02222 41 O 0.04994 -0.03955 0.12761 42 O -0.00221 -0.02418 0.06140 43 O 0.03859 -0.01913 0.01728 44 O -0.00025 -0.00104 1.44402 45 O 0.00000 -0.00267 1.42025 46 O -0.00005 0.00217 1.42429 47 Ru 0.00043 -0.00168 1.64435 48 Ru 0.00071 0.02061 -2.41031 49 Ru -0.00098 0.00740 0.13642 50 Ru -0.00737 0.04436 -0.36341 51 Ru -0.00048 -0.02070 0.06686 52 Ru 0.00382 0.02005 -0.03189 53 Ti 0.01832 -0.01738 0.02218 54 Ru 0.01366 -0.00453 -0.11289 55 Ru 0.00006 -0.00157 1.63355 56 Ru -0.00080 0.00026 -2.39732 57 Ru -0.00095 -0.01322 0.26340 58 Ru 0.00226 0.00354 -0.29360 59 Ru 0.00164 0.02667 0.00424 60 Ru -0.00303 0.01132 0.00192 61 Ru -0.00769 -0.13868 -0.17674 62 Ru -0.00125 0.00378 1.64984 63 Ru 0.00049 -0.01977 -2.40990 64 Ru 0.00081 0.01256 0.22126 65 Ru 0.00086 -0.03250 -0.35418 66 Ru 0.00491 0.01558 0.05863 67 Ru -0.00449 -0.00859 0.00735 68 Ru -0.00817 0.15638 -0.01919 69 O -0.18554 -0.01524 -0.00613 70 O -0.00038 0.03587 -0.01400 71 O -0.01311 -0.03333 0.02316 72 O -0.01749 -0.02005 0.04296 73 Ti -0.01360 -0.00725 0.02405 74 Ti 0.02287 0.00817 -0.00808 75 H -0.04231 0.04171 0.10008 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197806 0.003915 20.141625 ( 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 0.003704 0.025562 23.376052 ( 0.0000, 0.0000, 0.0000) 9 O 3.199206 -0.004169 22.629934 ( 0.0000, 0.0000, 0.0000) 10 O 1.238678 1.565027 21.408849 ( 0.0000, 0.0000, 0.0000) 11 O 5.159523 1.564622 21.407688 ( 0.0000, 0.0000, 0.0000) 12 O 0.003765 0.039561 25.947688 ( 0.0000, 0.0000, 0.0000) 13 O 4.468717 1.541332 24.731242 ( 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 3.198101 3.112796 20.156780 ( 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 0.001162 3.109675 23.395896 ( 0.0000, 0.0000, 0.0000) 23 O 3.201293 3.113605 22.581110 ( 0.0000, 0.0000, 0.0000) 24 O 1.231868 4.670747 21.412245 ( 0.0000, 0.0000, 0.0000) 25 O 5.166277 4.669902 21.411477 ( 0.0000, 0.0000, 0.0000) 26 O 0.004509 3.072653 25.774876 ( 0.0000, 0.0000, 0.0000) 27 O 4.492022 4.694905 24.767010 ( 0.0000, 0.0000, 0.0000) 28 O 1.913261 4.702953 24.753682 ( 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 3.198301 6.212160 20.151323 ( 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 -0.001951 6.193223 23.405660 ( 0.0000, 0.0000, 0.0000) 38 O 3.200042 6.221953 22.588995 ( 0.0000, 0.0000, 0.0000) 39 O 1.239722 7.778086 21.413481 ( 0.0000, 0.0000, 0.0000) 40 O 5.157807 7.778829 21.412293 ( 0.0000, 0.0000, 0.0000) 41 O 0.003664 6.235164 26.006134 ( 0.0000, 0.0000, 0.0000) 42 O 4.511181 7.758202 24.739637 ( 0.0000, 0.0000, 0.0000) 43 O 1.891568 7.752007 24.727702 ( 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 0.001393 0.011007 21.411668 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199143 1.543185 21.450119 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.200476 0.006083 25.080258 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003036 1.493355 24.796650 ( 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 0.001599 3.116937 21.432510 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199435 4.667547 21.443661 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.007534 4.627768 24.690120 ( 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 0.000644 6.227354 21.433174 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198945 7.783693 21.444969 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.006575 7.831081 24.690551 ( 0.0000, 0.0000, 0.0000) 69 O 3.103873 6.245995 26.778214 ( 0.0000, 0.0000, 0.0000) 70 O 3.195010 3.087487 26.774141 ( 0.0000, 0.0000, 0.0000) 71 O 3.192395 -0.007574 26.728460 ( 0.0000, 0.0000, 0.0000) 72 O 1.929310 1.542143 24.731656 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.213221 6.218428 25.131133 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.200745 3.096367 25.134470 ( 0.0000, 0.0000, 0.0000) 75 H 0.737140 6.242652 26.661287 ( 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 20:13:26 -2.49 +inf -545.559418 3 1 iter: 2 20:14:26 -2.44 -2.61 -556.280472 4 1 iter: 3 20:15:25 -2.66 -1.60 -545.434818 4 1 iter: 4 20:16:25 -3.30 -3.02 -545.443874 3 1 iter: 5 20:17:24 -4.04 -3.14 -545.431131 3 1 iter: 6 20:18:24 -4.34 -3.49 -545.434730 2 1 iter: 7 20:19:23 -4.76 -3.48 -545.430259 3 1 iter: 8 20:20:22 -4.87 -3.60 -545.430914 2 1 iter: 9 20:21:22 -5.07 -3.72 -545.432680 2 1 iter: 10 20:22:21 -5.31 -3.56 -545.433015 3 1 iter: 11 20:23:20 -5.40 -3.53 -545.427275 3 1 iter: 12 20:24:19 -5.46 -3.63 -545.431473 2 1 iter: 13 20:25:18 -5.81 -3.92 -545.430189 2 1 iter: 14 20:26:18 -6.28 -4.21 -545.430865 2 1 iter: 15 20:27:17 -6.43 -4.12 -545.430735 2 1 iter: 16 20:28:16 -6.38 -4.20 -545.430674 2 1 iter: 17 20:29:15 -6.79 -4.27 -545.429420 2 1 iter: 18 20:30:15 -6.91 -4.24 -545.430703 2 1 iter: 19 20:31:14 -6.89 -4.34 -545.429675 2 1 iter: 20 20:32:13 -7.25 -4.25 -545.430285 2 1 iter: 21 20:33:13 -7.25 -4.68 -545.429921 2 1 iter: 22 20:34:12 -7.52 -4.54 -545.429994 2 1 Converged after 22 iterations. Dipole moment: (-62.652017, -53.252168, -0.757091) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.810680 Potential: -609.450020 External: +0.000000 XC: -406.273339 Entropy (-ST): -1.820712 Local: +25.393042 -------------------------- Free energy: -546.340350 Extrapolated: -545.429994 Dipole-layer corrected work functions: 5.687544, 7.984492 eV Fermi level: -6.83602 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.98263 0.54165 0 338 -6.91310 0.45580 0 339 -6.83519 0.33195 0 340 -6.81336 0.29573 1 337 -6.90422 0.44279 1 338 -6.85833 0.37037 1 339 -6.83426 0.33041 1 340 -6.82614 0.31688 No gap Forces in eV/Ang: 0 O -0.00091 0.00197 -0.33264 1 O 0.00025 -0.00266 0.45956 2 O -0.45024 0.00007 -0.65845 3 O 0.44960 -0.00008 -0.65856 4 O 0.00152 0.00339 0.02305 5 O 0.00704 0.00483 0.32364 6 O -0.00913 0.01435 -0.07943 7 O 0.00977 0.01506 -0.07791 8 O -0.00162 -0.09992 0.09002 9 O 0.00161 0.02261 -0.00935 10 O -0.04830 -0.02290 0.03746 11 O 0.03227 -0.02303 0.04004 12 O 0.00419 -0.08285 -0.11545 13 O 0.07696 0.01506 0.02055 14 O -0.00027 -0.00146 -0.31229 15 O 0.00032 -0.00240 0.48053 16 O -0.45237 -0.00207 -0.65449 17 O 0.45349 -0.00129 -0.65469 18 O 0.00020 0.01199 -0.01565 19 O 0.00445 0.00758 0.35079 20 O -0.02568 -0.00188 -0.08273 21 O 0.02571 -0.00195 -0.08117 22 O 0.00076 0.11151 0.12061 23 O -0.01204 -0.00982 0.01402 24 O 0.01195 0.00603 0.01613 25 O -0.01837 0.00766 0.01627 26 O 0.01913 -0.00692 0.06630 27 O 0.03444 -0.02575 0.06219 28 O -0.00672 -0.07822 -0.01907 29 O 0.00177 0.00046 -0.33025 30 O -0.00046 0.00282 0.47421 31 O -0.45208 0.00291 -0.66025 32 O 0.45241 0.00223 -0.65969 33 O -0.00145 0.00935 0.01194 34 O -0.00126 0.00492 0.42488 35 O -0.01459 -0.00942 -0.08149 36 O 0.01471 -0.01003 -0.08053 37 O 0.00927 -0.04649 -0.02689 38 O -0.01371 0.00605 -0.03205 39 O -0.01912 0.00236 0.00269 40 O 0.01678 0.00029 -0.00116 41 O 0.05079 -0.07181 0.05728 42 O -0.00132 -0.01857 0.05804 43 O 0.01506 -0.00085 0.02139 44 O -0.00018 -0.00079 1.44206 45 O 0.00007 -0.00269 1.41991 46 O -0.00009 0.00211 1.42427 47 Ru 0.00046 -0.00185 1.64371 48 Ru 0.00065 0.01894 -2.41145 49 Ru -0.00104 0.00943 0.15747 50 Ru -0.00750 0.04544 -0.35902 51 Ru -0.00048 -0.03264 0.08456 52 Ru 0.00441 0.02001 -0.05180 53 Ti 0.00591 -0.02109 0.03146 54 Ru 0.01270 0.04062 -0.01496 55 Ru 0.00003 -0.00166 1.63260 56 Ru -0.00081 0.00023 -2.39916 57 Ru -0.00082 -0.01314 0.27964 58 Ru 0.00218 -0.00223 -0.29287 59 Ru -0.00174 0.02784 -0.03032 60 Ru -0.00449 0.00628 -0.01144 61 Ru -0.00158 -0.09025 -0.19995 62 Ru -0.00120 0.00394 1.64947 63 Ru 0.00055 -0.01807 -2.41144 64 Ru 0.00094 0.01020 0.22990 65 Ru 0.00060 -0.03557 -0.35502 66 Ru 0.00637 0.01228 0.10086 67 Ru -0.00454 -0.00471 -0.00899 68 Ru -0.00596 0.17033 -0.01996 69 O -0.16753 0.00155 0.01136 70 O -0.00149 0.03650 -0.00493 71 O -0.01274 -0.03784 0.02465 72 O -0.06335 0.01309 0.00982 73 Ti -0.02308 -0.00378 0.03991 74 Ti 0.01426 0.02277 -0.00801 75 H -0.01958 0.03287 0.06706 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197826 0.004447 20.143097 ( 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 0.003404 0.022801 23.381019 ( 0.0000, 0.0000, 0.0000) 9 O 3.199274 -0.003980 22.629707 ( 0.0000, 0.0000, 0.0000) 10 O 1.237763 1.565467 21.407789 ( 0.0000, 0.0000, 0.0000) 11 O 5.160222 1.564991 21.406663 ( 0.0000, 0.0000, 0.0000) 12 O 0.004166 0.035548 25.946187 ( 0.0000, 0.0000, 0.0000) 13 O 4.469159 1.539957 24.733719 ( 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 3.198147 3.112800 20.157306 ( 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 0.000729 3.111943 23.398774 ( 0.0000, 0.0000, 0.0000) 23 O 3.201066 3.113711 22.582926 ( 0.0000, 0.0000, 0.0000) 24 O 1.232113 4.671543 21.412443 ( 0.0000, 0.0000, 0.0000) 25 O 5.165944 4.670781 21.411550 ( 0.0000, 0.0000, 0.0000) 26 O 0.004824 3.073292 25.773111 ( 0.0000, 0.0000, 0.0000) 27 O 4.492119 4.696367 24.768955 ( 0.0000, 0.0000, 0.0000) 28 O 1.915744 4.703768 24.751528 ( 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 3.198321 6.212135 20.152011 ( 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 -0.001650 6.193530 23.407679 ( 0.0000, 0.0000, 0.0000) 38 O 3.199524 6.222260 22.590346 ( 0.0000, 0.0000, 0.0000) 39 O 1.239047 7.778972 21.412460 ( 0.0000, 0.0000, 0.0000) 40 O 5.158390 7.779544 21.411235 ( 0.0000, 0.0000, 0.0000) 41 O 0.006359 6.233240 26.011804 ( 0.0000, 0.0000, 0.0000) 42 O 4.511749 7.757131 24.742790 ( 0.0000, 0.0000, 0.0000) 43 O 1.893273 7.750740 24.728301 ( 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 0.001317 0.010921 21.413004 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199211 1.544227 21.450013 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.201573 0.004778 25.081843 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003810 1.492165 24.791860 ( 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 0.001636 3.118355 21.432673 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199384 4.668083 21.444625 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.008578 4.625900 24.689595 ( 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 0.000711 6.228124 21.434425 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198813 7.783090 21.445783 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.007515 7.831344 24.695027 ( 0.0000, 0.0000, 0.0000) 69 O 3.089574 6.244933 26.778652 ( 0.0000, 0.0000, 0.0000) 70 O 3.195006 3.089698 26.773603 ( 0.0000, 0.0000, 0.0000) 71 O 3.191609 -0.009621 26.730096 ( 0.0000, 0.0000, 0.0000) 72 O 1.929525 1.540802 24.733824 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.212724 6.218218 25.132214 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.202039 3.096554 25.133888 ( 0.0000, 0.0000, 0.0000) 75 H 0.736064 6.245369 26.671152 ( 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 20:36:21 -2.88 +inf -545.973588 3 1 iter: 2 20:37:21 -1.86 -2.26 -587.606695 34 1 iter: 3 20:38:20 -2.13 -1.40 -545.849052 36 1 iter: 4 20:39:20 -2.63 -2.24 -545.467754 3 1 iter: 5 20:40:19 -3.44 -2.86 -545.437900 3 1 iter: 6 20:41:18 -3.74 -2.93 -545.434604 3 1 iter: 7 20:42:18 -4.19 -3.48 -545.435075 2 1 iter: 8 20:43:17 -4.74 -3.68 -545.432460 2 1 iter: 9 20:44:16 -4.86 -3.41 -545.435762 2 1 iter: 10 20:45:16 -5.27 -3.72 -545.436305 2 1 iter: 11 20:46:15 -5.61 -3.81 -545.433966 3 1 iter: 12 20:47:15 -5.65 -3.89 -545.435188 2 1 iter: 13 20:48:14 -5.72 -3.99 -545.435506 2 1 iter: 14 20:49:13 -6.11 -3.95 -545.433952 2 1 iter: 15 20:50:13 -6.55 -4.31 -545.434705 2 1 iter: 16 20:51:13 -6.64 -4.23 -545.434937 2 1 iter: 17 20:52:13 -6.97 -4.35 -545.434194 2 1 iter: 18 20:53:12 -7.01 -4.40 -545.434187 2 1 iter: 19 20:54:11 -7.30 -4.52 -545.434522 2 1 iter: 20 20:55:11 -7.37 -4.58 -545.434065 2 1 iter: 21 20:56:10 -7.52 -4.51 -545.434246 2 1 Converged after 21 iterations. Dipole moment: (-62.922277, -52.590992, -0.758304) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.536480 Potential: -609.224211 External: +0.000000 XC: -406.227475 Entropy (-ST): -1.823255 Local: +25.392587 -------------------------- Free energy: -546.345874 Extrapolated: -545.434246 Dipole-layer corrected work functions: 5.686834, 7.987463 eV Fermi level: -6.83715 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.98364 0.54152 0 338 -6.91446 0.45614 0 339 -6.83707 0.33321 0 340 -6.81319 0.29359 1 337 -6.90560 0.44316 1 338 -6.85969 0.37074 1 339 -6.83546 0.33052 1 340 -6.82762 0.31746 No gap Forces in eV/Ang: 0 O -0.00092 0.00389 -0.33246 1 O 0.00025 -0.00221 0.46094 2 O -0.45045 0.00026 -0.65764 3 O 0.44981 0.00010 -0.65779 4 O 0.00121 -0.00058 0.01214 5 O 0.00724 0.01188 0.33005 6 O -0.00993 0.01368 -0.07927 7 O 0.01074 0.01452 -0.07763 8 O -0.00019 -0.06519 -0.00408 9 O 0.00160 0.02607 -0.01694 10 O -0.03781 -0.02501 0.06720 11 O 0.02414 -0.02214 0.07124 12 O -0.00022 -0.01415 -0.10525 13 O 0.07090 0.02649 -0.00613 14 O -0.00029 -0.00201 -0.31247 15 O 0.00031 -0.00252 0.48122 16 O -0.45241 -0.00227 -0.65386 17 O 0.45355 -0.00145 -0.65407 18 O -0.00033 0.01583 -0.02046 19 O 0.00478 0.01384 0.34839 20 O -0.02581 -0.00224 -0.08215 21 O 0.02591 -0.00242 -0.08035 22 O 0.00613 0.06563 0.06436 23 O -0.01226 -0.01173 0.00226 24 O 0.01059 0.00444 0.02611 25 O -0.01643 0.00726 0.02811 26 O 0.02656 -0.03337 0.06759 27 O 0.05888 -0.03702 0.05511 28 O -0.05255 -0.09709 -0.02947 29 O 0.00171 0.00172 -0.32986 30 O -0.00047 0.00243 0.47638 31 O -0.45212 0.00294 -0.65941 32 O 0.45241 0.00225 -0.65884 33 O -0.00244 0.01606 0.00470 34 O -0.00073 0.00553 0.43355 35 O -0.01580 -0.00815 -0.07993 36 O 0.01610 -0.00881 -0.07878 37 O 0.00775 -0.04325 -0.06404 38 O -0.00667 0.00665 -0.03707 39 O -0.00607 -0.00314 0.02385 40 O 0.00283 -0.00658 0.02213 41 O 0.04018 -0.06530 0.00164 42 O -0.00184 -0.02057 0.05302 43 O -0.00617 0.00346 0.01606 44 O -0.00013 -0.00035 1.44344 45 O 0.00008 -0.00274 1.42230 46 O -0.00011 0.00173 1.42680 47 Ru 0.00046 -0.00139 1.64528 48 Ru 0.00064 0.01818 -2.40615 49 Ru -0.00112 0.00938 0.17240 50 Ru -0.00761 0.04108 -0.35128 51 Ru -0.00188 -0.03027 0.07035 52 Ru 0.00105 0.01423 -0.03634 53 Ti -0.00304 -0.00936 0.03016 54 Ru 0.01056 0.07713 0.07225 55 Ru 0.00003 -0.00179 1.63427 56 Ru -0.00081 -0.00015 -2.39491 57 Ru -0.00083 -0.01075 0.28426 58 Ru 0.00212 0.00008 -0.28685 59 Ru -0.00566 0.01607 -0.03464 60 Ru -0.00374 -0.00389 -0.01251 61 Ru 0.01451 0.00718 -0.11492 62 Ru -0.00117 0.00362 1.65076 63 Ru 0.00059 -0.01698 -2.40605 64 Ru 0.00102 0.00820 0.23716 65 Ru 0.00039 -0.03768 -0.34758 66 Ru 0.00280 -0.00064 0.09618 67 Ru -0.00214 0.00560 -0.01424 68 Ru 0.00366 0.07298 -0.00248 69 O -0.13047 0.00459 0.01929 70 O -0.00310 0.03567 0.00021 71 O -0.01205 -0.04136 0.02611 72 O -0.05520 0.02250 -0.01360 73 Ti -0.01895 -0.00400 0.04923 74 Ti 0.00672 0.01901 -0.00842 75 H -0.00836 0.01673 0.04941 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197867 0.004858 20.144517 ( 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 0.003172 0.019318 23.384934 ( 0.0000, 0.0000, 0.0000) 9 O 3.199362 -0.003260 22.629152 ( 0.0000, 0.0000, 0.0000) 10 O 1.236250 1.565302 21.408433 ( 0.0000, 0.0000, 0.0000) 11 O 5.161280 1.564839 21.407418 ( 0.0000, 0.0000, 0.0000) 12 O 0.004465 0.032195 25.942837 ( 0.0000, 0.0000, 0.0000) 13 O 4.470901 1.539386 24.735556 ( 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 3.198175 3.113142 20.157308 ( 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 0.000516 3.115057 23.402452 ( 0.0000, 0.0000, 0.0000) 23 O 3.200626 3.113540 22.584449 ( 0.0000, 0.0000, 0.0000) 24 O 1.232531 4.672280 21.413180 ( 0.0000, 0.0000, 0.0000) 25 O 5.165329 4.671649 21.412235 ( 0.0000, 0.0000, 0.0000) 26 O 0.005643 3.073049 25.773129 ( 0.0000, 0.0000, 0.0000) 27 O 4.493452 4.696855 24.771728 ( 0.0000, 0.0000, 0.0000) 28 O 1.916584 4.702446 24.749161 ( 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 3.198283 6.212473 20.152655 ( 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 -0.001231 6.192901 23.408029 ( 0.0000, 0.0000, 0.0000) 38 O 3.198994 6.222639 22.590702 ( 0.0000, 0.0000, 0.0000) 39 O 1.238422 7.779610 21.412190 ( 0.0000, 0.0000, 0.0000) 40 O 5.158866 7.779960 21.410909 ( 0.0000, 0.0000, 0.0000) 41 O 0.009318 6.230354 26.016649 ( 0.0000, 0.0000, 0.0000) 42 O 4.512157 7.755732 24.746523 ( 0.0000, 0.0000, 0.0000) 43 O 1.894480 7.749704 24.729141 ( 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 0.001209 0.010198 21.415616 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199279 1.545355 21.449218 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.202388 0.003627 25.083750 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004663 1.492988 24.789645 ( 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 0.001539 3.119804 21.432147 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199266 4.668397 21.445123 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.009710 4.624372 24.686387 ( 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 0.000815 6.228674 21.437483 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198667 7.782770 21.446123 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.008299 7.833223 24.698104 ( 0.0000, 0.0000, 0.0000) 69 O 3.075305 6.244111 26.779408 ( 0.0000, 0.0000, 0.0000) 70 O 3.194930 3.092262 26.773154 ( 0.0000, 0.0000, 0.0000) 71 O 3.190713 -0.012189 26.731971 ( 0.0000, 0.0000, 0.0000) 72 O 1.928654 1.540170 24.735269 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.212002 6.217942 25.134158 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.203223 3.097042 25.133231 ( 0.0000, 0.0000, 0.0000) 75 H 0.735101 6.247871 26.680308 ( 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 20:58:20 -2.92 +inf -545.578256 3 1 iter: 2 20:59:19 -2.47 -2.59 -556.846837 4 1 iter: 3 21:00:19 -2.68 -1.59 -545.452977 4 1 iter: 4 21:01:18 -3.28 -2.81 -545.444522 3 1 iter: 5 21:02:18 -4.01 -3.17 -545.437600 3 1 iter: 6 21:03:17 -4.35 -3.45 -545.440432 2 1 iter: 7 21:04:17 -4.80 -3.63 -545.438944 2 1 iter: 8 21:05:16 -5.06 -3.74 -545.436746 2 1 iter: 9 21:06:16 -5.19 -3.59 -545.440538 2 1 iter: 10 21:07:15 -5.57 -3.70 -545.438777 2 1 iter: 11 21:08:15 -5.56 -3.95 -545.439460 3 1 iter: 12 21:09:14 -5.78 -3.82 -545.437547 3 1 iter: 13 21:10:14 -6.07 -4.09 -545.438832 2 1 iter: 14 21:11:13 -6.47 -4.33 -545.438365 2 1 iter: 15 21:12:13 -6.77 -4.39 -545.438484 2 1 iter: 16 21:13:12 -6.79 -4.43 -545.439315 2 1 iter: 17 21:14:12 -7.01 -4.16 -545.438766 2 1 iter: 18 21:15:12 -7.21 -4.59 -545.438310 2 1 iter: 19 21:16:11 -7.31 -4.60 -545.438989 2 1 iter: 20 21:17:10 -7.41 -4.53 -545.438713 2 1 Converged after 20 iterations. Dipole moment: (-63.243959, -51.863135, -0.759159) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.638497 Potential: -609.319091 External: +0.000000 XC: -406.237852 Entropy (-ST): -1.825203 Local: +25.392333 -------------------------- Free energy: -546.351315 Extrapolated: -545.438713 Dipole-layer corrected work functions: 5.686331, 7.989553 eV Fermi level: -6.83794 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.98459 0.54168 0 338 -6.91542 0.45638 0 339 -6.83846 0.33419 0 340 -6.81264 0.29138 1 337 -6.90653 0.44337 1 338 -6.86080 0.37127 1 339 -6.83624 0.33050 1 340 -6.82899 0.31842 No gap Forces in eV/Ang: 0 O -0.00091 0.00574 -0.33229 1 O 0.00024 -0.00247 0.46129 2 O -0.44995 0.00021 -0.65734 3 O 0.44930 0.00003 -0.65754 4 O 0.00078 -0.00247 -0.00028 5 O 0.00723 0.01665 0.34456 6 O -0.01031 0.01292 -0.07812 7 O 0.01129 0.01380 -0.07643 8 O 0.00213 -0.03002 -0.04967 9 O 0.00061 0.01967 -0.02546 10 O -0.01612 -0.01810 0.07165 11 O 0.00909 -0.01371 0.07551 12 O -0.00001 0.02311 -0.07302 13 O 0.03898 0.02382 -0.02195 14 O -0.00034 -0.00257 -0.31268 15 O 0.00030 -0.00243 0.48064 16 O -0.45189 -0.00210 -0.65360 17 O 0.45301 -0.00128 -0.65382 18 O -0.00088 0.01276 -0.02028 19 O 0.00469 0.01759 0.34793 20 O -0.02545 -0.00163 -0.08187 21 O 0.02567 -0.00196 -0.08004 22 O 0.00617 0.01342 -0.00903 23 O -0.01074 -0.00636 -0.00777 24 O 0.00798 0.00169 0.02648 25 O -0.01184 0.00455 0.02824 26 O 0.02765 -0.01631 0.07686 27 O 0.05446 -0.03726 0.04810 28 O -0.04588 -0.09066 -0.03696 29 O 0.00166 0.00227 -0.32931 30 O -0.00046 0.00259 0.47780 31 O -0.45147 0.00283 -0.65886 32 O 0.45173 0.00212 -0.65831 33 O -0.00281 0.01937 -0.00427 34 O -0.00037 0.00620 0.44800 35 O -0.01632 -0.00723 -0.07880 36 O 0.01681 -0.00778 -0.07755 37 O 0.00744 -0.03123 -0.07389 38 O -0.00154 0.00326 -0.03159 39 O 0.00813 -0.00874 0.03628 40 O -0.01071 -0.01199 0.03700 41 O 0.01142 -0.02043 -0.04176 42 O -0.00799 -0.01682 0.04777 43 O -0.01010 0.00422 0.00617 44 O -0.00007 -0.00069 1.44359 45 O 0.00007 -0.00270 1.42372 46 O -0.00013 0.00188 1.42791 47 Ru 0.00046 -0.00161 1.64474 48 Ru 0.00064 0.01712 -2.40209 49 Ru -0.00119 0.00902 0.18231 50 Ru -0.00766 0.03288 -0.34159 51 Ru -0.00378 -0.02197 0.02755 52 Ru -0.00401 0.00523 -0.01608 53 Ti -0.00684 0.00569 0.03106 54 Ru 0.00718 0.09528 0.08338 55 Ru 0.00004 -0.00155 1.63428 56 Ru -0.00077 0.00023 -2.39206 57 Ru -0.00082 -0.00797 0.28195 58 Ru 0.00203 0.00860 -0.28000 59 Ru -0.00749 -0.00089 -0.02371 60 Ru -0.00346 -0.00703 -0.00982 61 Ru 0.02016 0.07826 0.02725 62 Ru -0.00115 0.00370 1.65022 63 Ru 0.00060 -0.01636 -2.40257 64 Ru 0.00104 0.00690 0.24212 65 Ru 0.00021 -0.04072 -0.33568 66 Ru -0.00122 -0.01352 0.04904 67 Ru -0.00029 0.01452 -0.01539 68 Ru 0.00548 -0.05216 0.03366 69 O -0.14783 0.00027 0.02178 70 O -0.00540 0.03394 -0.00094 71 O -0.01102 -0.04534 0.02149 72 O -0.01660 0.02068 -0.02660 73 Ti -0.02358 -0.01098 0.04504 74 Ti 0.00350 0.01363 0.00024 75 H -0.00021 -0.00771 0.03054 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197938 0.005861 20.147608 ( 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 0.002675 0.012775 23.391754 ( 0.0000, 0.0000, 0.0000) 9 O 3.199553 -0.001937 22.627568 ( 0.0000, 0.0000, 0.0000) 10 O 1.233579 1.565395 21.409762 ( 0.0000, 0.0000, 0.0000) 11 O 5.163153 1.565018 21.409015 ( 0.0000, 0.0000, 0.0000) 12 O 0.005247 0.026310 25.936130 ( 0.0000, 0.0000, 0.0000) 13 O 4.473517 1.537597 24.739637 ( 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 3.198234 3.113770 20.157549 ( 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 -0.000018 3.119630 23.407962 ( 0.0000, 0.0000, 0.0000) 23 O 3.199682 3.113451 22.588061 ( 0.0000, 0.0000, 0.0000) 24 O 1.233393 4.674106 21.415001 ( 0.0000, 0.0000, 0.0000) 25 O 5.164120 4.673786 21.413915 ( 0.0000, 0.0000, 0.0000) 26 O 0.007689 3.072401 25.771823 ( 0.0000, 0.0000, 0.0000) 27 O 4.496890 4.698568 24.777944 ( 0.0000, 0.0000, 0.0000) 28 O 1.918598 4.700346 24.742797 ( 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 3.198195 6.213340 20.153914 ( 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 -0.000330 6.192209 23.408635 ( 0.0000, 0.0000, 0.0000) 38 O 3.197925 6.223501 22.592317 ( 0.0000, 0.0000, 0.0000) 39 O 1.237491 7.781126 21.411845 ( 0.0000, 0.0000, 0.0000) 40 O 5.159464 7.780946 21.410532 ( 0.0000, 0.0000, 0.0000) 41 O 0.016088 6.225098 26.029737 ( 0.0000, 0.0000, 0.0000) 42 O 4.513405 7.752345 24.755512 ( 0.0000, 0.0000, 0.0000) 43 O 1.896983 7.746892 24.730807 ( 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 0.000878 0.009086 21.419585 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199250 1.547798 21.448409 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.204311 0.001262 25.088517 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006642 1.494685 24.785257 ( 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 0.001250 3.122793 21.431006 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.199036 4.669118 21.446742 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.013059 4.624002 24.684849 ( 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 0.000892 6.229783 21.442655 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198396 7.782166 21.447083 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.010699 7.831843 24.707379 ( 0.0000, 0.0000, 0.0000) 69 O 3.038197 6.241932 26.781357 ( 0.0000, 0.0000, 0.0000) 70 O 3.194700 3.098566 26.772037 ( 0.0000, 0.0000, 0.0000) 71 O 3.188529 -0.018653 26.736563 ( 0.0000, 0.0000, 0.0000) 72 O 1.928387 1.538278 24.738554 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.210332 6.217046 25.138506 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.206042 3.097831 25.131880 ( 0.0000, 0.0000, 0.0000) 75 H 0.733031 6.253435 26.703985 ( 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 21:19:20 -2.25 +inf -545.489747 3 1 iter: 2 21:20:19 -2.65 -2.69 -549.510386 3 1 iter: 3 21:21:18 -2.88 -1.81 -545.491912 4 1 iter: 4 21:22:18 -3.60 -2.65 -545.463170 3 1 iter: 5 21:23:17 -3.98 -3.08 -545.446806 2 1 iter: 6 21:24:17 -4.30 -3.34 -545.443299 2 1 iter: 7 21:25:16 -4.46 -3.43 -545.442759 3 1 iter: 8 21:26:15 -4.51 -3.51 -545.443793 2 1 iter: 9 21:27:15 -4.74 -3.57 -545.439626 2 1 iter: 10 21:28:14 -5.06 -3.31 -545.441360 3 1 iter: 11 21:29:14 -5.19 -3.71 -545.446612 3 1 iter: 12 21:30:13 -5.26 -3.57 -545.442075 3 1 iter: 13 21:31:13 -5.54 -4.04 -545.442148 2 1 iter: 14 21:32:13 -5.91 -4.00 -545.442777 2 1 iter: 15 21:33:12 -6.24 -4.08 -545.442391 2 1 iter: 16 21:34:12 -6.42 -4.16 -545.442548 2 1 iter: 17 21:35:11 -6.41 -4.26 -545.443899 2 1 iter: 18 21:36:10 -6.71 -4.05 -545.442234 2 1 iter: 19 21:37:10 -6.84 -4.43 -545.442441 2 1 iter: 20 21:38:09 -6.91 -4.42 -545.442947 2 1 iter: 21 21:39:08 -7.12 -4.29 -545.442583 2 1 iter: 22 21:40:08 -7.19 -4.68 -545.442337 2 1 iter: 23 21:41:07 -7.49 -4.72 -545.442744 2 1 Converged after 23 iterations. Dipole moment: (-64.027650, -50.388669, -0.757216) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.267047 Potential: -609.008644 External: +0.000000 XC: -406.178955 Entropy (-ST): -1.829200 Local: +25.392408 -------------------------- Free energy: -546.357344 Extrapolated: -545.442744 Dipole-layer corrected work functions: 5.686464, 7.983791 eV Fermi level: -6.83513 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.98145 0.54135 0 338 -6.91264 0.45642 0 339 -6.83706 0.33655 0 340 -6.80772 0.28794 1 337 -6.90363 0.44324 1 338 -6.85859 0.37226 1 339 -6.83326 0.33022 1 340 -6.82671 0.31931 No gap Forces in eV/Ang: 0 O -0.00088 0.00972 -0.33269 1 O 0.00020 -0.00223 0.46312 2 O -0.44947 0.00037 -0.65766 3 O 0.44883 0.00016 -0.65797 4 O 0.00018 -0.01029 -0.02002 5 O 0.00700 0.02864 0.36591 6 O -0.01163 0.01144 -0.07662 7 O 0.01302 0.01241 -0.07481 8 O 0.00662 0.00277 -0.08724 9 O -0.00159 0.01149 -0.03643 10 O 0.01932 -0.01086 0.07452 11 O -0.01490 -0.00501 0.07555 12 O 0.01345 0.09302 -0.04125 13 O 0.00248 0.02994 -0.05023 14 O -0.00040 -0.00300 -0.31560 15 O 0.00023 -0.00265 0.48026 16 O -0.45125 -0.00227 -0.65420 17 O 0.45232 -0.00146 -0.65445 18 O -0.00198 0.01078 -0.02505 19 O 0.00466 0.02389 0.35012 20 O -0.02445 -0.00076 -0.08226 21 O 0.02490 -0.00135 -0.08043 22 O 0.00661 -0.05494 -0.13723 23 O -0.00589 0.00454 -0.03742 24 O 0.00577 -0.00913 0.02728 25 O -0.00469 -0.00936 0.02651 26 O 0.02767 0.00794 0.11920 27 O 0.03386 -0.04356 0.03980 28 O -0.03163 -0.08473 -0.02416 29 O 0.00156 0.00333 -0.32933 30 O -0.00041 0.00236 0.48039 31 O -0.45080 0.00287 -0.65888 32 O 0.45095 0.00219 -0.65839 33 O -0.00300 0.02305 -0.02325 34 O 0.00013 0.01138 0.47572 35 O -0.01733 -0.00483 -0.07728 36 O 0.01818 -0.00525 -0.07592 37 O 0.00890 -0.01392 -0.08732 38 O 0.00898 -0.00086 -0.02415 39 O 0.03144 -0.02522 0.05757 40 O -0.03318 -0.02427 0.06057 41 O -0.00994 0.08293 -0.11577 42 O -0.01880 -0.01487 0.05144 43 O -0.01347 0.01418 -0.01158 44 O 0.00006 -0.00058 1.44036 45 O 0.00008 -0.00290 1.42316 46 O -0.00018 0.00170 1.42719 47 Ru 0.00047 -0.00139 1.64307 48 Ru 0.00060 0.01508 -2.40028 49 Ru -0.00128 0.01027 0.20310 50 Ru -0.00773 0.01779 -0.32863 51 Ru -0.00469 -0.01160 -0.00857 52 Ru -0.01141 -0.00703 0.01712 53 Ti -0.01389 0.02160 0.03853 54 Ru 0.00528 0.13544 0.09098 55 Ru 0.00005 -0.00123 1.63401 56 Ru -0.00070 0.00003 -2.39267 57 Ru -0.00074 -0.00342 0.28071 58 Ru 0.00205 0.02310 -0.27377 59 Ru -0.00783 -0.02628 0.00084 60 Ru -0.00526 -0.00817 -0.01427 61 Ru 0.01961 0.14309 0.17768 62 Ru -0.00110 0.00332 1.64831 63 Ru 0.00063 -0.01426 -2.40120 64 Ru 0.00090 0.00428 0.25109 65 Ru 0.00005 -0.04852 -0.31951 66 Ru -0.00387 -0.03484 -0.01455 67 Ru 0.00070 0.02449 -0.02381 68 Ru -0.00086 -0.19710 0.05261 69 O -0.05112 -0.00604 0.02181 70 O -0.01172 0.02629 0.00630 71 O 0.00419 -0.04844 0.00623 72 O 0.03072 0.03294 -0.05519 73 Ti -0.03961 -0.01843 0.06522 74 Ti -0.00343 0.00627 0.00550 75 H -0.00427 -0.05714 -0.03083 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197954 0.005591 20.147137 ( 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 0.002801 0.012322 23.390810 ( 0.0000, 0.0000, 0.0000) 9 O 3.199520 -0.001563 22.627062 ( 0.0000, 0.0000, 0.0000) 10 O 1.233579 1.564867 21.411367 ( 0.0000, 0.0000, 0.0000) 11 O 5.163114 1.564577 21.410638 ( 0.0000, 0.0000, 0.0000) 12 O 0.005312 0.027158 25.934992 ( 0.0000, 0.0000, 0.0000) 13 O 4.474309 1.538553 24.738466 ( 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 3.198195 3.114045 20.156884 ( 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 0.000173 3.119957 23.406830 ( 0.0000, 0.0000, 0.0000) 23 O 3.199537 3.113328 22.587100 ( 0.0000, 0.0000, 0.0000) 24 O 1.233518 4.673771 21.415373 ( 0.0000, 0.0000, 0.0000) 25 O 5.163945 4.673450 21.414308 ( 0.0000, 0.0000, 0.0000) 26 O 0.008063 3.072804 25.775134 ( 0.0000, 0.0000, 0.0000) 27 O 4.497247 4.697142 24.778539 ( 0.0000, 0.0000, 0.0000) 28 O 1.917805 4.698025 24.743070 ( 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 3.198133 6.213730 20.153553 ( 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 -0.000161 6.191428 23.406876 ( 0.0000, 0.0000, 0.0000) 38 O 3.198039 6.223427 22.591142 ( 0.0000, 0.0000, 0.0000) 39 O 1.237829 7.780537 21.412864 ( 0.0000, 0.0000, 0.0000) 40 O 5.159106 7.780388 21.411563 ( 0.0000, 0.0000, 0.0000) 41 O 0.015882 6.225925 26.025680 ( 0.0000, 0.0000, 0.0000) 42 O 4.512685 7.752440 24.755703 ( 0.0000, 0.0000, 0.0000) 43 O 1.896798 7.747625 24.730672 ( 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 0.000834 0.008505 21.420295 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.199130 1.547599 21.448066 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.203898 0.001678 25.088722 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006584 1.497459 24.786881 ( 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 0.001123 3.122311 21.430984 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198926 4.668894 21.446094 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.012778 4.625129 24.685437 ( 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 0.000884 6.229099 21.443239 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198396 7.782652 21.446464 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.010158 7.831341 24.706949 ( 0.0000, 0.0000, 0.0000) 69 O 3.040954 6.242168 26.781701 ( 0.0000, 0.0000, 0.0000) 70 O 3.194524 3.098539 26.772233 ( 0.0000, 0.0000, 0.0000) 71 O 3.188702 -0.018969 26.736335 ( 0.0000, 0.0000, 0.0000) 72 O 1.927943 1.539239 24.737290 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.209648 6.216837 25.139407 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.205776 3.098210 25.132025 ( 0.0000, 0.0000, 0.0000) 75 H 0.732544 6.252124 26.699820 ( 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 21:43:17 -3.47 +inf -545.623333 3 1 iter: 2 21:44:17 -2.11 -2.39 -570.773625 3 1 iter: 3 21:45:17 -2.56 -1.38 -548.060841 3 1 iter: 4 21:46:17 -2.54 -1.92 -545.502474 4 1 iter: 5 21:47:16 -3.32 -2.88 -545.452860 3 1 iter: 6 21:48:15 -4.02 -3.16 -545.452639 3 1 iter: 7 21:49:15 -4.34 -3.47 -545.444322 2 1 iter: 8 21:50:14 -5.01 -3.65 -545.449626 3 1 iter: 9 21:51:14 -5.12 -3.66 -545.448486 3 1 iter: 10 21:52:13 -5.45 -3.73 -545.448304 2 1 iter: 11 21:53:13 -5.54 -3.75 -545.444689 2 1 iter: 12 21:54:12 -5.85 -4.15 -545.446334 2 1 iter: 13 21:55:12 -5.95 -4.08 -545.444373 2 1 iter: 14 21:56:11 -6.24 -4.26 -545.444406 2 1 iter: 15 21:57:10 -6.58 -4.13 -545.444849 2 1 iter: 16 21:58:10 -6.73 -4.51 -545.444545 2 1 iter: 17 21:59:09 -7.03 -4.40 -545.444704 2 1 iter: 18 22:00:08 -6.97 -4.49 -545.445355 2 1 iter: 19 22:01:08 -7.40 -4.69 -545.444686 2 1 Converged after 19 iterations. Dipole moment: (-64.026251, -50.379958, -0.755550) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.525022 Potential: -609.216128 External: +0.000000 XC: -406.231318 Entropy (-ST): -1.830986 Local: +25.393230 -------------------------- Free energy: -546.360180 Extrapolated: -545.444686 Dipole-layer corrected work functions: 5.687130, 7.979403 eV Fermi level: -6.83327 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.97963 0.54139 0 338 -6.91017 0.45553 0 339 -6.83454 0.33545 0 340 -6.80573 0.28772 1 337 -6.90120 0.44240 1 338 -6.85641 0.37173 1 339 -6.83104 0.32963 1 340 -6.82452 0.31877 No gap Forces in eV/Ang: 0 O -0.00096 0.00966 -0.33396 1 O 0.00019 -0.00224 0.46222 2 O -0.45070 0.00032 -0.65716 3 O 0.45006 0.00012 -0.65744 4 O -0.00002 -0.00431 -0.01934 5 O 0.00660 0.02627 0.36762 6 O -0.01161 0.01148 -0.07665 7 O 0.01291 0.01234 -0.07485 8 O 0.00335 0.00021 -0.04464 9 O -0.00025 0.00514 -0.02985 10 O 0.01406 -0.00604 0.05352 11 O -0.01342 -0.00141 0.05424 12 O 0.01586 0.06066 -0.06122 13 O -0.01147 0.02297 -0.03305 14 O -0.00041 -0.00316 -0.31655 15 O 0.00023 -0.00278 0.47931 16 O -0.45246 -0.00233 -0.65371 17 O 0.45353 -0.00153 -0.65395 18 O -0.00178 0.00240 -0.01416 19 O 0.00430 0.02183 0.35599 20 O -0.02509 -0.00036 -0.08257 21 O 0.02543 -0.00090 -0.08090 22 O 0.00401 -0.04404 -0.07966 23 O -0.00319 0.00323 -0.02457 24 O 0.00375 -0.00919 0.01651 25 O -0.00493 -0.00906 0.01704 26 O 0.02223 0.01212 0.09495 27 O 0.01703 -0.02249 0.04717 28 O -0.00809 -0.05595 -0.03015 29 O 0.00157 0.00278 -0.33066 30 O -0.00040 0.00256 0.47936 31 O -0.45211 0.00294 -0.65836 32 O 0.45229 0.00224 -0.65785 33 O -0.00206 0.02002 -0.01728 34 O -0.00032 0.01117 0.47187 35 O -0.01734 -0.00502 -0.07800 36 O 0.01808 -0.00537 -0.07672 37 O 0.00654 -0.01154 -0.05215 38 O 0.00847 -0.00201 -0.01968 39 O 0.02174 -0.01682 0.04303 40 O -0.02263 -0.01749 0.04677 41 O -0.05101 0.07545 -0.04678 42 O -0.02300 -0.02607 0.05870 43 O -0.00434 -0.00412 -0.00989 44 O 0.00004 -0.00066 1.43646 45 O 0.00007 -0.00312 1.41885 46 O -0.00015 0.00191 1.42281 47 Ru 0.00046 -0.00145 1.64574 48 Ru 0.00063 0.01531 -2.40547 49 Ru -0.00111 0.01007 0.19371 50 Ru -0.00773 0.01738 -0.33128 51 Ru -0.00324 -0.01011 -0.01127 52 Ru -0.00906 -0.00421 0.01240 53 Ti -0.00827 0.02624 0.01750 54 Ru 0.00693 0.10463 0.04129 55 Ru 0.00005 -0.00124 1.63671 56 Ru -0.00069 0.00003 -2.39745 57 Ru -0.00059 -0.00347 0.27292 58 Ru 0.00221 0.02466 -0.27660 59 Ru -0.00566 -0.02742 0.00380 60 Ru -0.00323 -0.00256 -0.01957 61 Ru 0.00637 0.10021 0.12723 62 Ru -0.00115 0.00341 1.65086 63 Ru 0.00060 -0.01452 -2.40606 64 Ru 0.00087 0.00523 0.24583 65 Ru 0.00036 -0.04770 -0.32115 66 Ru -0.00453 -0.02827 -0.03500 67 Ru 0.00084 0.01404 -0.02175 68 Ru -0.00745 -0.15130 0.01046 69 O -0.12223 -0.01415 0.04671 70 O -0.01263 0.03272 0.00701 71 O -0.00034 -0.05154 0.01910 72 O 0.03985 0.02464 -0.03745 73 Ti -0.02587 -0.01901 0.02319 74 Ti 0.00097 -0.00284 0.00041 75 H -0.00051 -0.04972 -0.01169 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.198085 0.005386 20.147738 ( 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 0.002901 0.004001 23.392842 ( 0.0000, 0.0000, 0.0000) 9 O 3.199568 0.001293 22.622568 ( 0.0000, 0.0000, 0.0000) 10 O 1.231513 1.562781 21.420409 ( 0.0000, 0.0000, 0.0000) 11 O 5.164297 1.563054 21.420011 ( 0.0000, 0.0000, 0.0000) 12 O 0.007012 0.026697 25.921806 ( 0.0000, 0.0000, 0.0000) 13 O 4.479484 1.541195 24.736941 ( 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 3.198042 3.115775 20.154118 ( 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 0.000486 3.124218 23.404954 ( 0.0000, 0.0000, 0.0000) 23 O 3.197979 3.112947 22.586088 ( 0.0000, 0.0000, 0.0000) 24 O 1.234971 4.673940 21.419109 ( 0.0000, 0.0000, 0.0000) 25 O 5.161941 4.673892 21.417978 ( 0.0000, 0.0000, 0.0000) 26 O 0.012231 3.074234 25.789748 ( 0.0000, 0.0000, 0.0000) 27 O 4.502369 4.692684 24.788560 ( 0.0000, 0.0000, 0.0000) 28 O 1.916744 4.685380 24.736967 ( 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 3.197749 6.216723 20.152795 ( 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 0.001607 6.187446 23.399175 ( 0.0000, 0.0000, 0.0000) 38 O 3.197727 6.223926 22.587678 ( 0.0000, 0.0000, 0.0000) 39 O 1.238947 7.779174 21.417830 ( 0.0000, 0.0000, 0.0000) 40 O 5.157556 7.778630 21.416662 ( 0.0000, 0.0000, 0.0000) 41 O 0.020632 6.226905 26.022218 ( 0.0000, 0.0000, 0.0000) 42 O 4.510374 7.748562 24.767439 ( 0.0000, 0.0000, 0.0000) 43 O 1.898531 7.747539 24.731430 ( 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 0.000243 0.004858 21.426602 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198334 1.549118 21.446458 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.203977 0.001735 25.094837 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008578 1.513172 24.789731 ( 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 0.000190 3.122495 21.430021 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198156 4.668747 21.444528 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.015107 4.631957 24.690285 ( 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 0.000798 6.226630 21.449222 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198144 7.784317 21.444295 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.010116 7.823143 24.714697 ( 0.0000, 0.0000, 0.0000) 69 O 3.011172 6.240417 26.786584 ( 0.0000, 0.0000, 0.0000) 70 O 3.193172 3.105775 26.772192 ( 0.0000, 0.0000, 0.0000) 71 O 3.187296 -0.028321 26.740626 ( 0.0000, 0.0000, 0.0000) 72 O 1.927405 1.541903 24.734437 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.204450 6.214499 25.147998 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.207604 3.100347 25.131188 ( 0.0000, 0.0000, 0.0000) 75 H 0.728056 6.250834 26.706477 ( 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 22:03:17 -2.04 +inf -546.023435 3 1 iter: 2 22:04:17 -1.74 -2.22 -591.134962 34 1 iter: 3 22:05:17 -2.01 -1.39 -545.842572 32 1 iter: 4 22:06:16 -2.50 -2.25 -545.502868 3 1 iter: 5 22:07:16 -3.31 -2.78 -545.462254 3 1 iter: 6 22:08:15 -3.54 -2.81 -545.458187 3 1 iter: 7 22:09:15 -4.14 -3.19 -545.452209 3 1 iter: 8 22:10:14 -4.46 -3.29 -545.450606 2 1 iter: 9 22:11:13 -4.50 -3.12 -545.456647 2 1 iter: 10 22:12:13 -4.81 -3.32 -545.453161 2 1 iter: 11 22:13:13 -4.99 -3.55 -545.447646 3 1 iter: 12 22:14:12 -4.96 -3.44 -545.450453 3 1 iter: 13 22:15:11 -5.08 -3.75 -545.451516 2 1 iter: 14 22:16:11 -5.44 -3.88 -545.449026 2 1 iter: 15 22:17:10 -5.97 -3.70 -545.450833 2 1 iter: 16 22:18:09 -6.18 -3.95 -545.450158 2 1 iter: 17 22:19:08 -6.27 -3.93 -545.449724 2 1 iter: 18 22:20:08 -6.31 -4.05 -545.450103 2 1 iter: 19 22:21:07 -6.23 -3.99 -545.451372 2 1 iter: 20 22:22:10 -6.54 -4.11 -545.450217 2 1 iter: 21 22:23:10 -6.52 -4.20 -545.451074 2 1 iter: 22 22:24:09 -6.50 -4.24 -545.451314 2 1 iter: 23 22:25:09 -6.72 -4.28 -545.451236 2 1 iter: 24 22:26:08 -6.90 -4.19 -545.451171 2 1 iter: 25 22:27:07 -7.15 -4.45 -545.451281 2 1 iter: 26 22:28:07 -6.93 -4.34 -545.449236 2 1 iter: 27 22:29:06 -6.91 -3.97 -545.450518 2 1 iter: 28 22:30:05 -7.41 -4.82 -545.450875 2 1 Converged after 28 iterations. Dipole moment: (-64.806829, -48.862368, -0.748274) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.739249 Potential: -609.372533 External: +0.000000 XC: -406.301738 Entropy (-ST): -1.834162 Local: +25.401227 -------------------------- Free energy: -546.367956 Extrapolated: -545.450875 Dipole-layer corrected work functions: 5.686763, 7.956961 eV Fermi level: -6.82186 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.96817 0.54134 0 338 -6.89835 0.45494 0 339 -6.82276 0.33483 0 340 -6.79243 0.28463 1 337 -6.88893 0.44111 1 338 -6.84513 0.37195 1 339 -6.81827 0.32734 1 340 -6.81383 0.31995 No gap Forces in eV/Ang: 0 O -0.00119 0.01052 -0.33168 1 O -0.00001 -0.00231 0.46127 2 O -0.44963 0.00039 -0.65843 3 O 0.44900 0.00022 -0.65875 4 O -0.00144 0.00551 -0.03402 5 O 0.00469 0.03065 0.40851 6 O -0.01071 0.01037 -0.07670 7 O 0.01198 0.01083 -0.07479 8 O -0.00857 0.08627 0.11324 9 O 0.00190 -0.03083 0.00252 10 O 0.01547 0.02699 -0.00885 11 O -0.02078 0.02477 -0.01281 12 O 0.04314 0.06370 -0.09745 13 O -0.07833 0.00348 0.00244 14 O -0.00059 -0.00292 -0.31845 15 O 0.00010 -0.00308 0.47554 16 O -0.45117 -0.00250 -0.65521 17 O 0.45209 -0.00179 -0.65537 18 O -0.00237 -0.01764 0.01545 19 O 0.00310 0.01383 0.37612 20 O -0.02382 0.00254 -0.08345 21 O 0.02391 0.00208 -0.08234 22 O -0.00289 -0.05396 0.00843 23 O 0.01441 0.01725 0.00589 24 O -0.01113 -0.02039 -0.02213 25 O 0.00250 -0.02127 -0.01842 26 O -0.00519 0.07312 0.08378 27 O -0.07987 0.05987 0.04283 28 O 0.09579 0.06870 -0.00410 29 O 0.00154 0.00227 -0.32919 30 O -0.00023 0.00269 0.47755 31 O -0.45113 0.00288 -0.65923 32 O 0.45133 0.00219 -0.65878 33 O 0.00194 -0.00269 -0.01575 34 O -0.00225 0.01678 0.50752 35 O -0.01663 -0.00387 -0.07992 36 O 0.01712 -0.00383 -0.07901 37 O -0.00600 0.06921 0.10886 38 O 0.00998 -0.01272 0.02104 39 O 0.00184 -0.00654 0.00617 40 O -0.00389 -0.00439 0.01184 41 O -0.01660 0.05601 0.14731 42 O -0.01531 -0.06364 0.03039 43 O 0.00912 -0.05196 -0.01484 44 O 0.00013 -0.00119 1.44016 45 O 0.00003 -0.00361 1.42425 46 O -0.00018 0.00219 1.42769 47 Ru 0.00037 -0.00170 1.64380 48 Ru 0.00064 0.01443 -2.40189 49 Ru -0.00039 0.00857 0.18640 50 Ru -0.00764 0.00170 -0.32729 51 Ru 0.00448 -0.00006 0.02515 52 Ru -0.00835 0.00484 0.05990 53 Ti 0.01024 0.01353 -0.02501 54 Ru 0.01485 0.00272 -0.09938 55 Ru 0.00012 -0.00015 1.63627 56 Ru -0.00055 0.00002 -2.39489 57 Ru -0.00004 0.00230 0.24974 58 Ru 0.00314 0.04218 -0.28236 59 Ru 0.00723 -0.03810 0.09016 60 Ru -0.00122 0.02228 0.00344 61 Ru -0.04487 -0.03227 0.00447 62 Ru -0.00135 0.00278 1.64863 63 Ru 0.00048 -0.01381 -2.40156 64 Ru 0.00019 0.00849 0.24050 65 Ru 0.00169 -0.05076 -0.31105 66 Ru 0.00069 -0.01581 -0.13065 67 Ru -0.00195 -0.02501 0.02221 68 Ru -0.03298 -0.04072 -0.14132 69 O -0.10928 -0.00105 0.04363 70 O -0.02174 0.01675 0.01602 71 O 0.02311 -0.01107 0.04416 72 O 0.08997 0.00267 0.00502 73 Ti -0.00528 -0.01801 -0.01751 74 Ti 0.00813 -0.03462 -0.01634 75 H -0.00156 -0.04891 0.00637 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.198081 0.005589 20.147860 ( 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 0.002759 0.003722 23.394465 ( 0.0000, 0.0000, 0.0000) 9 O 3.199624 0.001322 22.621617 ( 0.0000, 0.0000, 0.0000) 10 O 1.231416 1.563123 21.421676 ( 0.0000, 0.0000, 0.0000) 11 O 5.164211 1.563481 21.421309 ( 0.0000, 0.0000, 0.0000) 12 O 0.008127 0.028107 25.917988 ( 0.0000, 0.0000, 0.0000) 13 O 4.478967 1.541091 24.737386 ( 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 3.197998 3.115856 20.154081 ( 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 0.000395 3.123262 23.403861 ( 0.0000, 0.0000, 0.0000) 23 O 3.197863 3.113336 22.586683 ( 0.0000, 0.0000, 0.0000) 24 O 1.235131 4.674075 21.419792 ( 0.0000, 0.0000, 0.0000) 25 O 5.161626 4.674079 21.418646 ( 0.0000, 0.0000, 0.0000) 26 O 0.013196 3.074792 25.791696 ( 0.0000, 0.0000, 0.0000) 27 O 4.502975 4.693578 24.791411 ( 0.0000, 0.0000, 0.0000) 28 O 1.917953 4.684838 24.734667 ( 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 3.197712 6.217255 20.152533 ( 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 0.001873 6.188212 23.399480 ( 0.0000, 0.0000, 0.0000) 38 O 3.197733 6.224013 22.588354 ( 0.0000, 0.0000, 0.0000) 39 O 1.239289 7.779143 21.418709 ( 0.0000, 0.0000, 0.0000) 40 O 5.157064 7.778520 21.417657 ( 0.0000, 0.0000, 0.0000) 41 O 0.022528 6.227752 26.027665 ( 0.0000, 0.0000, 0.0000) 42 O 4.510528 7.746387 24.771318 ( 0.0000, 0.0000, 0.0000) 43 O 1.898929 7.746107 24.731501 ( 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 0.000143 0.004534 21.427581 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198017 1.549776 21.447560 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.204463 0.001517 25.096622 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009459 1.515403 24.789011 ( 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 0.000101 3.122439 21.430828 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197999 4.669187 21.444963 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.015947 4.633933 24.692968 ( 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 0.000777 6.226300 21.448400 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198049 7.784116 21.444563 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.010529 7.818470 24.716163 ( 0.0000, 0.0000, 0.0000) 69 O 2.997880 6.239706 26.787923 ( 0.0000, 0.0000, 0.0000) 70 O 3.192632 3.108248 26.772214 ( 0.0000, 0.0000, 0.0000) 71 O 3.187114 -0.031096 26.742672 ( 0.0000, 0.0000, 0.0000) 72 O 1.929294 1.541838 24.734627 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.203342 6.213712 25.150165 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.208472 3.100082 25.130643 ( 0.0000, 0.0000, 0.0000) 75 H 0.727535 6.250948 26.714097 ( 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 22:32:24 -3.01 +inf -545.614712 3 1 iter: 2 22:33:24 -2.14 -2.40 -568.359972 3 1 iter: 3 22:34:24 -2.53 -1.40 -547.240849 3 1 iter: 4 22:35:24 -2.58 -2.01 -545.497417 3 1 iter: 5 22:36:24 -3.34 -2.89 -545.459290 3 1 iter: 6 22:37:24 -4.05 -3.22 -545.459524 3 1 iter: 7 22:38:23 -4.43 -3.56 -545.455148 2 1 iter: 8 22:39:23 -4.99 -3.68 -545.461648 3 1 iter: 9 22:40:22 -4.98 -3.46 -545.457007 3 1 iter: 10 22:41:22 -5.39 -3.80 -545.461490 2 1 iter: 11 22:42:21 -5.61 -3.43 -545.456696 2 1 iter: 12 22:43:20 -5.70 -3.83 -545.457033 2 1 iter: 13 22:44:20 -5.60 -3.84 -545.453718 3 1 iter: 14 22:45:19 -6.05 -4.19 -545.454156 2 1 iter: 15 22:46:18 -6.23 -4.27 -545.453794 2 1 iter: 16 22:47:18 -6.60 -4.18 -545.455695 2 1 iter: 17 22:48:17 -6.53 -3.98 -545.453980 2 1 iter: 18 22:49:17 -6.80 -4.20 -545.454894 2 1 iter: 19 22:50:17 -7.40 -4.62 -545.454394 2 1 Converged after 19 iterations. Dipole moment: (-65.093663, -48.694710, -0.746403) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.288595 Potential: -609.014703 External: +0.000000 XC: -406.219383 Entropy (-ST): -1.835400 Local: +25.408797 -------------------------- Free energy: -546.372094 Extrapolated: -545.454394 Dipole-layer corrected work functions: 5.687271, 7.951792 eV Fermi level: -6.81953 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.96573 0.54122 0 338 -6.89536 0.45399 0 339 -6.82028 0.33458 0 340 -6.79010 0.28463 1 337 -6.88615 0.44043 1 338 -6.84279 0.37192 1 339 -6.81562 0.32681 1 340 -6.81131 0.31964 No gap Forces in eV/Ang: 0 O -0.00123 0.01029 -0.33406 1 O -0.00008 -0.00242 0.46235 2 O -0.45101 0.00047 -0.65679 3 O 0.45040 0.00029 -0.65712 4 O -0.00163 0.00959 -0.02677 5 O 0.00430 0.03294 0.41672 6 O -0.01156 0.01038 -0.07624 7 O 0.01290 0.01076 -0.07427 8 O -0.01000 0.06262 0.13384 9 O 0.00375 -0.03308 0.01157 10 O 0.00853 0.01995 -0.01218 11 O -0.01623 0.01768 -0.01667 12 O 0.04652 0.02096 -0.15143 13 O -0.06305 0.01142 0.00746 14 O -0.00063 -0.00286 -0.32076 15 O 0.00005 -0.00287 0.47622 16 O -0.45237 -0.00251 -0.65390 17 O 0.45326 -0.00185 -0.65406 18 O -0.00244 -0.02075 0.01877 19 O 0.00315 0.01157 0.38599 20 O -0.02425 0.00281 -0.08356 21 O 0.02426 0.00246 -0.08260 22 O -0.00617 -0.04352 0.07089 23 O 0.01836 0.01955 0.00242 24 O -0.01330 -0.02253 -0.03193 25 O 0.00456 -0.02426 -0.02481 26 O -0.00443 0.07581 0.07249 27 O -0.07457 0.05417 0.04432 28 O 0.08524 0.06003 0.00770 29 O 0.00151 0.00277 -0.33259 30 O -0.00021 0.00251 0.47745 31 O -0.45250 0.00279 -0.65770 32 O 0.45267 0.00214 -0.65728 33 O 0.00198 -0.00432 -0.01321 34 O -0.00248 0.01895 0.50824 35 O -0.01687 -0.00336 -0.08051 36 O 0.01728 -0.00334 -0.07965 37 O -0.01108 0.06541 0.09973 38 O 0.01361 -0.01033 0.02352 39 O -0.00962 -0.00435 -0.00567 40 O 0.00732 -0.00218 0.00212 41 O -0.02849 0.02725 0.10870 42 O -0.02222 -0.07307 0.02518 43 O 0.01973 -0.04869 -0.01996 44 O 0.00018 -0.00121 1.43614 45 O 0.00007 -0.00349 1.42087 46 O -0.00018 0.00202 1.42445 47 Ru 0.00036 -0.00191 1.64447 48 Ru 0.00061 0.01385 -2.40397 49 Ru -0.00001 0.01033 0.19113 50 Ru -0.00782 0.00234 -0.32355 51 Ru 0.00253 0.00218 0.01801 52 Ru -0.00346 0.00720 0.03063 53 Ti 0.01328 0.01130 -0.00874 54 Ru 0.01125 0.01519 -0.11226 55 Ru 0.00013 0.00018 1.63686 56 Ru -0.00054 -0.00002 -2.39714 57 Ru 0.00030 0.00194 0.25308 58 Ru 0.00320 0.03856 -0.28512 59 Ru 0.00471 -0.02578 0.06834 60 Ru 0.00187 0.01785 -0.00951 61 Ru -0.04564 -0.05555 -0.02010 62 Ru -0.00137 0.00261 1.64966 63 Ru 0.00046 -0.01324 -2.40339 64 Ru 0.00024 0.00810 0.23865 65 Ru 0.00188 -0.04919 -0.31183 66 Ru -0.00153 -0.00606 -0.11735 67 Ru -0.00053 -0.03015 0.01517 68 Ru -0.03182 0.00118 -0.13378 69 O -0.07564 -0.00218 0.03268 70 O -0.02286 0.00802 0.00223 71 O 0.02407 -0.00424 0.03931 72 O 0.07228 0.01085 0.00999 73 Ti 0.00135 -0.02131 -0.00359 74 Ti 0.00971 -0.03273 0.00307 75 H 0.02042 -0.04393 0.01251 System changes: positions Initializing position-dependent things. Density initialized from wave functions H O ORu O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.198068 0.006399 20.148369 ( 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 0.002139 0.001680 23.402634 ( 0.0000, 0.0000, 0.0000) 9 O 3.199874 0.001324 22.618993 ( 0.0000, 0.0000, 0.0000) 10 O 1.230622 1.563942 21.425578 ( 0.0000, 0.0000, 0.0000) 11 O 5.164221 1.564525 21.425259 ( 0.0000, 0.0000, 0.0000) 12 O 0.011953 0.029732 25.903208 ( 0.0000, 0.0000, 0.0000) 13 O 4.478016 1.541224 24.739069 ( 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 3.197839 3.115973 20.154051 ( 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 -0.000061 3.121870 23.404001 ( 0.0000, 0.0000, 0.0000) 23 O 3.197664 3.114599 22.588378 ( 0.0000, 0.0000, 0.0000) 24 O 1.235526 4.674236 21.421328 ( 0.0000, 0.0000, 0.0000) 25 O 5.160603 4.674392 21.420284 ( 0.0000, 0.0000, 0.0000) 26 O 0.016127 3.078021 25.799267 ( 0.0000, 0.0000, 0.0000) 27 O 4.504001 4.696099 24.800888 ( 0.0000, 0.0000, 0.0000) 28 O 1.922584 4.682536 24.728112 ( 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 3.197603 6.218839 20.151806 ( 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 0.002578 6.190667 23.401085 ( 0.0000, 0.0000, 0.0000) 38 O 3.197843 6.224258 22.590269 ( 0.0000, 0.0000, 0.0000) 39 O 1.239699 7.779057 21.420952 ( 0.0000, 0.0000, 0.0000) 40 O 5.156145 7.778178 21.420355 ( 0.0000, 0.0000, 0.0000) 41 O 0.028388 6.228976 26.041487 ( 0.0000, 0.0000, 0.0000) 42 O 4.510181 7.739049 24.783282 ( 0.0000, 0.0000, 0.0000) 43 O 1.901220 7.741759 24.731493 ( 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 -0.000210 0.003256 21.431652 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197193 1.552044 21.449951 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.206228 0.000645 25.102520 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012178 1.523431 24.784301 ( 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 -0.000222 3.122600 21.433567 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197577 4.670511 21.445757 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.017900 4.638113 24.699729 ( 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 0.000667 6.225384 21.446222 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197766 7.783162 21.445335 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.011327 7.806716 24.720735 ( 0.0000, 0.0000, 0.0000) 69 O 2.958152 6.237494 26.792024 ( 0.0000, 0.0000, 0.0000) 70 O 3.190746 3.115678 26.771858 ( 0.0000, 0.0000, 0.0000) 71 O 3.186722 -0.039451 26.749118 ( 0.0000, 0.0000, 0.0000) 72 O 1.934475 1.542060 24.735470 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.199838 6.211059 25.157514 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.211354 3.099407 25.129503 ( 0.0000, 0.0000, 0.0000) 75 H 0.725939 6.251193 26.735878 ( 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 22:52:26 -2.10 +inf -545.614303 3 1 iter: 2 22:53:26 -2.30 -2.57 -557.616324 4 1 iter: 3 22:54:25 -2.56 -1.58 -545.480369 4 1 iter: 4 22:55:25 -3.11 -2.85 -545.491068 3 1 iter: 5 22:56:24 -3.81 -2.96 -545.463680 3 1 iter: 6 22:57:24 -4.07 -3.34 -545.473355 3 1 iter: 7 22:58:23 -4.45 -3.24 -545.465265 3 1 iter: 8 22:59:23 -4.63 -3.45 -545.462942 2 1 iter: 9 23:00:22 -4.80 -3.34 -545.472870 2 1 iter: 10 23:01:22 -4.98 -3.26 -545.468484 2 1 iter: 11 23:02:21 -4.88 -3.54 -545.460186 3 1 iter: 12 23:03:20 -5.08 -3.45 -545.464689 3 1 iter: 13 23:04:20 -5.45 -3.76 -545.463480 3 1 iter: 14 23:05:19 -5.90 -3.98 -545.463420 2 1 iter: 15 23:06:18 -6.15 -3.96 -545.464518 2 1 iter: 16 23:07:17 -6.44 -4.12 -545.463870 2 1 iter: 17 23:08:17 -6.49 -4.16 -545.463784 2 1 iter: 18 23:09:16 -6.33 -4.28 -545.465315 2 1 iter: 19 23:10:16 -6.54 -4.15 -545.464111 2 1 iter: 20 23:11:16 -6.73 -4.22 -545.464128 2 1 iter: 21 23:12:15 -6.86 -4.37 -545.464843 2 1 iter: 22 23:13:15 -7.19 -4.25 -545.464324 2 1 iter: 23 23:14:15 -7.51 -4.71 -545.464341 2 1 Converged after 23 iterations. Dipole moment: (-65.907499, -47.863415, -0.744819) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.009719 Potential: -608.002551 External: +0.000000 XC: -406.004646 Entropy (-ST): -1.835393 Local: +25.450833 -------------------------- Free energy: -546.382038 Extrapolated: -545.464341 Dipole-layer corrected work functions: 5.686787, 7.946505 eV Fermi level: -6.81665 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.96324 0.54163 0 338 -6.89179 0.45299 0 339 -6.81763 0.33498 0 340 -6.78677 0.28391 1 337 -6.88287 0.43985 1 338 -6.84033 0.37263 1 339 -6.81265 0.32667 1 340 -6.80852 0.31980 No gap Forces in eV/Ang: 0 O -0.00119 0.01024 -0.32802 1 O -0.00026 -0.00260 0.46409 2 O -0.45029 0.00030 -0.65796 3 O 0.44974 0.00015 -0.65834 4 O -0.00232 0.01452 -0.00340 5 O 0.00365 0.04109 0.43914 6 O -0.01186 0.01044 -0.07766 7 O 0.01326 0.01062 -0.07543 8 O -0.00446 0.05185 0.17869 9 O 0.00243 -0.03166 0.01955 10 O -0.01011 0.00180 0.00886 11 O 0.00063 -0.00300 -0.00039 12 O 0.02712 -0.05289 -0.20840 13 O -0.01099 0.01753 0.01029 14 O -0.00069 -0.00276 -0.31725 15 O -0.00003 -0.00271 0.47646 16 O -0.45123 -0.00241 -0.65571 17 O 0.45202 -0.00188 -0.65585 18 O -0.00250 -0.02886 0.02305 19 O 0.00327 0.00715 0.40556 20 O -0.02287 0.00301 -0.08367 21 O 0.02259 0.00294 -0.08306 22 O -0.00762 -0.05319 0.13485 23 O 0.02145 0.02061 0.00539 24 O -0.00983 -0.02418 -0.03855 25 O 0.00510 -0.02697 -0.03162 26 O -0.00740 0.08426 0.07481 27 O -0.01973 0.03210 0.02599 28 O 0.01317 0.06800 0.03563 29 O 0.00136 0.00408 -0.33225 30 O -0.00013 0.00219 0.47644 31 O -0.45157 0.00276 -0.65901 32 O 0.45171 0.00222 -0.65867 33 O 0.00237 -0.00836 -0.00553 34 O -0.00358 0.02299 0.51783 35 O -0.01695 -0.00167 -0.08112 36 O 0.01707 -0.00173 -0.08040 37 O -0.01290 0.07226 0.05920 38 O 0.01047 -0.00835 0.02615 39 O -0.02801 0.00024 -0.01369 40 O 0.02882 0.00360 -0.00805 41 O -0.06812 -0.03154 0.06664 42 O -0.02024 -0.07056 0.02853 43 O 0.01569 -0.02551 -0.03387 44 O 0.00027 -0.00131 1.44004 45 O 0.00014 -0.00345 1.42676 46 O -0.00024 0.00181 1.43046 47 Ru 0.00031 -0.00235 1.64279 48 Ru 0.00051 0.01166 -2.40148 49 Ru 0.00080 0.01228 0.20496 50 Ru -0.00810 -0.00088 -0.30755 51 Ru -0.00015 0.01234 0.02450 52 Ru 0.00202 -0.00586 0.00573 53 Ti 0.00930 -0.01267 0.03716 54 Ru 0.00685 0.03233 -0.07878 55 Ru 0.00015 0.00068 1.63564 56 Ru -0.00053 -0.00004 -2.39500 57 Ru 0.00078 0.00154 0.25996 58 Ru 0.00353 0.02836 -0.28667 59 Ru 0.00114 -0.01973 0.04339 60 Ru 0.00068 0.01299 -0.00869 61 Ru -0.03069 -0.03619 -0.00561 62 Ru -0.00142 0.00245 1.64924 63 Ru 0.00037 -0.01112 -2.40076 64 Ru 0.00013 0.01012 0.23571 65 Ru 0.00244 -0.03915 -0.30628 66 Ru -0.00030 0.01419 -0.07000 67 Ru -0.00254 -0.02424 0.01845 68 Ru -0.00795 0.04839 -0.08005 69 O -0.05823 -0.05458 0.03821 70 O -0.01858 -0.00751 -0.00790 71 O 0.00363 0.02869 0.00503 72 O 0.00339 0.01676 0.00253 73 Ti -0.03469 -0.01983 0.00867 74 Ti 0.00004 -0.01514 0.01584 75 H 0.06339 -0.03398 -0.00882 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.198063 0.007204 20.149146 ( 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 0.001583 -0.001229 23.411777 ( 0.0000, 0.0000, 0.0000) 9 O 3.200098 0.001615 22.616231 ( 0.0000, 0.0000, 0.0000) 10 O 1.229386 1.564348 21.430225 ( 0.0000, 0.0000, 0.0000) 11 O 5.164584 1.565148 21.429925 ( 0.0000, 0.0000, 0.0000) 12 O 0.015514 0.029957 25.887481 ( 0.0000, 0.0000, 0.0000) 13 O 4.478205 1.541636 24.740643 ( 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 3.197675 3.116158 20.153820 ( 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 -0.000494 3.121359 23.405083 ( 0.0000, 0.0000, 0.0000) 23 O 3.197359 3.115729 22.589964 ( 0.0000, 0.0000, 0.0000) 24 O 1.236065 4.674361 21.422969 ( 0.0000, 0.0000, 0.0000) 25 O 5.159424 4.674685 21.422009 ( 0.0000, 0.0000, 0.0000) 26 O 0.019158 3.081678 25.808181 ( 0.0000, 0.0000, 0.0000) 27 O 4.505658 4.697844 24.810605 ( 0.0000, 0.0000, 0.0000) 28 O 1.926505 4.679298 24.721760 ( 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 3.197472 6.220524 20.151173 ( 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 0.003411 6.192738 23.401870 ( 0.0000, 0.0000, 0.0000) 38 O 3.197839 6.224522 22.591706 ( 0.0000, 0.0000, 0.0000) 39 O 1.239895 7.778914 21.423350 ( 0.0000, 0.0000, 0.0000) 40 O 5.155459 7.777763 21.423160 ( 0.0000, 0.0000, 0.0000) 41 O 0.034166 6.229369 26.053314 ( 0.0000, 0.0000, 0.0000) 42 O 4.509536 7.731850 24.795575 ( 0.0000, 0.0000, 0.0000) 43 O 1.903701 7.737923 24.731438 ( 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 -0.000605 0.001721 21.436583 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196407 1.554223 21.451808 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.207907 -0.000510 25.108955 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.014898 1.532567 24.779784 ( 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 -0.000618 3.122838 21.436131 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197081 4.671740 21.446402 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.019903 4.642344 24.706237 ( 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 0.000595 6.224469 21.445291 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197439 7.782432 21.446007 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012174 7.796075 24.726248 ( 0.0000, 0.0000, 0.0000) 69 O 2.918493 6.234730 26.796440 ( 0.0000, 0.0000, 0.0000) 70 O 3.188879 3.123145 26.771451 ( 0.0000, 0.0000, 0.0000) 71 O 3.186033 -0.047734 26.755257 ( 0.0000, 0.0000, 0.0000) 72 O 1.938473 1.542538 24.736014 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.195626 6.208389 25.165274 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.214168 3.099202 25.128391 ( 0.0000, 0.0000, 0.0000) 75 H 0.724149 6.251429 26.756032 ( 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 23:16:25 -2.10 +inf -545.788056 3 1 iter: 2 23:17:24 -1.82 -2.27 -585.500063 35 1 iter: 3 23:18:24 -2.36 -1.28 -552.071473 3 1 iter: 4 23:19:24 -2.28 -1.72 -545.560625 4 1 iter: 5 23:20:24 -3.02 -2.74 -545.484406 3 1 iter: 6 23:21:23 -3.56 -2.94 -545.483012 3 1 iter: 7 23:22:23 -3.88 -3.20 -545.468041 3 1 iter: 8 23:23:22 -4.48 -3.15 -545.483828 3 1 iter: 9 23:24:22 -4.43 -3.15 -545.476516 3 1 iter: 10 23:25:21 -4.74 -3.35 -545.476829 2 1 iter: 11 23:26:21 -4.88 -3.35 -545.471635 3 1 iter: 12 23:27:20 -4.87 -3.51 -545.469915 3 1 iter: 13 23:28:20 -5.09 -3.51 -545.470672 3 1 iter: 14 23:29:19 -5.18 -3.74 -545.465072 2 1 iter: 15 23:30:18 -5.74 -3.45 -545.467310 2 1 iter: 16 23:31:18 -6.02 -3.80 -545.466497 2 1 iter: 17 23:32:17 -6.13 -3.68 -545.467616 2 1 iter: 18 23:33:17 -6.01 -3.93 -545.468906 2 1 iter: 19 23:34:17 -6.57 -4.12 -545.468960 2 1 iter: 20 23:35:16 -6.79 -4.24 -545.468815 2 1 iter: 21 23:36:16 -6.50 -4.31 -545.469712 2 1 iter: 22 23:37:15 -6.76 -4.40 -545.468646 2 1 iter: 23 23:38:15 -6.90 -4.39 -545.469701 2 1 iter: 24 23:39:14 -7.37 -4.43 -545.469510 2 1 iter: 25 23:40:14 -7.44 -4.62 -545.469524 2 1 Converged after 25 iterations. Dipole moment: (-66.706866, -46.845297, -0.741453) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.992958 Potential: -607.221667 External: +0.000000 XC: -405.819516 Entropy (-ST): -1.834645 Local: +25.496023 -------------------------- Free energy: -546.386847 Extrapolated: -545.469524 Dipole-layer corrected work functions: 5.686943, 7.936447 eV Fermi level: -6.81170 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.95889 0.54223 0 338 -6.88592 0.45166 0 339 -6.81260 0.33484 0 340 -6.78128 0.28302 1 337 -6.87736 0.43900 1 338 -6.83567 0.37310 1 339 -6.80790 0.32700 1 340 -6.80339 0.31950 No gap Forces in eV/Ang: 0 O -0.00116 0.01046 -0.32627 1 O -0.00041 -0.00285 0.46742 2 O -0.44979 0.00044 -0.65785 3 O 0.44930 0.00030 -0.65829 4 O -0.00314 0.01805 0.01087 5 O 0.00250 0.04817 0.47293 6 O -0.01202 0.01030 -0.07804 7 O 0.01353 0.01027 -0.07570 8 O -0.01302 0.04133 0.15049 9 O 0.00398 -0.03590 0.03304 10 O -0.02029 -0.01971 0.01631 11 O 0.01079 -0.02795 0.00299 12 O 0.01382 -0.07223 -0.24575 13 O 0.01944 0.02562 0.02244 14 O -0.00076 -0.00301 -0.31839 15 O -0.00011 -0.00202 0.47784 16 O -0.45016 -0.00219 -0.65638 17 O 0.45086 -0.00177 -0.65648 18 O -0.00232 -0.03625 0.03011 19 O 0.00307 0.00237 0.43275 20 O -0.02216 0.00375 -0.08282 21 O 0.02165 0.00397 -0.08254 22 O -0.01033 -0.04713 0.19901 23 O 0.03011 0.02634 0.00789 24 O -0.01402 -0.02897 -0.04658 25 O 0.01061 -0.03193 -0.03683 26 O 0.00614 0.08874 0.01778 27 O 0.01361 0.03185 -0.01303 28 O -0.03259 0.09508 0.04164 29 O 0.00120 0.00481 -0.33370 30 O -0.00007 0.00157 0.47737 31 O -0.45078 0.00231 -0.65907 32 O 0.45090 0.00185 -0.65882 33 O 0.00294 -0.01485 0.00067 34 O -0.00448 0.02669 0.52907 35 O -0.01669 -0.00016 -0.08158 36 O 0.01658 -0.00029 -0.08104 37 O -0.01913 0.07887 0.03371 38 O 0.01521 -0.00550 0.03510 39 O -0.04572 0.00574 -0.02329 40 O 0.05038 0.00936 -0.01683 41 O -0.11908 -0.07028 0.08328 42 O -0.00805 -0.03252 0.00696 43 O 0.02412 0.00806 -0.04733 44 O 0.00039 -0.00157 1.43848 45 O 0.00022 -0.00285 1.42722 46 O -0.00027 0.00116 1.43097 47 Ru 0.00025 -0.00269 1.63935 48 Ru 0.00039 0.01002 -2.40101 49 Ru 0.00163 0.01423 0.21740 50 Ru -0.00827 -0.00523 -0.29008 51 Ru -0.00324 0.02391 0.01471 52 Ru 0.00770 -0.01140 -0.02139 53 Ti 0.00743 -0.03391 0.05034 54 Ru -0.00502 0.01674 -0.05398 55 Ru 0.00016 0.00167 1.63312 56 Ru -0.00050 -0.00003 -2.39595 57 Ru 0.00131 0.00282 0.26327 58 Ru 0.00377 0.02366 -0.28738 59 Ru -0.00288 -0.00713 0.01245 60 Ru 0.00385 0.00718 -0.01451 61 Ru -0.02098 -0.04171 -0.00178 62 Ru -0.00148 0.00179 1.64683 63 Ru 0.00027 -0.00961 -2.40036 64 Ru 0.00008 0.01045 0.23161 65 Ru 0.00294 -0.03257 -0.29805 66 Ru -0.00355 0.02684 -0.04671 67 Ru -0.00098 -0.02647 0.01645 68 Ru 0.00221 0.12577 -0.05532 69 O 0.01508 -0.03054 0.03589 70 O -0.00168 -0.02076 -0.02336 71 O -0.00974 0.07588 -0.04560 72 O -0.03849 0.02367 0.00040 73 Ti -0.05232 -0.01271 0.04299 74 Ti -0.00435 -0.00998 0.02994 75 H 0.09778 -0.03569 -0.02478 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197977 0.008063 20.149544 ( 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 0.000923 -0.000418 23.419666 ( 0.0000, 0.0000, 0.0000) 9 O 3.200312 0.000596 22.615610 ( 0.0000, 0.0000, 0.0000) 10 O 1.228764 1.564792 21.432159 ( 0.0000, 0.0000, 0.0000) 11 O 5.164635 1.565505 21.431587 ( 0.0000, 0.0000, 0.0000) 12 O 0.018033 0.030148 25.875107 ( 0.0000, 0.0000, 0.0000) 13 O 4.477234 1.541863 24.742291 ( 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 3.197542 3.115355 20.154671 ( 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 -0.000990 3.118890 23.408676 ( 0.0000, 0.0000, 0.0000) 23 O 3.197973 3.117106 22.591374 ( 0.0000, 0.0000, 0.0000) 24 O 1.235893 4.673879 21.422717 ( 0.0000, 0.0000, 0.0000) 25 O 5.159181 4.674222 21.421991 ( 0.0000, 0.0000, 0.0000) 26 O 0.020704 3.085427 25.812031 ( 0.0000, 0.0000, 0.0000) 27 O 4.505950 4.700692 24.815300 ( 0.0000, 0.0000, 0.0000) 28 O 1.929079 4.681264 24.718948 ( 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 3.197503 6.220920 20.150761 ( 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 0.003340 6.196486 23.404584 ( 0.0000, 0.0000, 0.0000) 38 O 3.198210 6.224481 22.594041 ( 0.0000, 0.0000, 0.0000) 39 O 1.239247 7.779091 21.423925 ( 0.0000, 0.0000, 0.0000) 40 O 5.155919 7.777895 21.424120 ( 0.0000, 0.0000, 0.0000) 41 O 0.035314 6.228885 26.064725 ( 0.0000, 0.0000, 0.0000) 42 O 4.509515 7.726992 24.802145 ( 0.0000, 0.0000, 0.0000) 43 O 1.905345 7.735262 24.730443 ( 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 -0.000811 0.001768 21.438986 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196057 1.555262 21.453493 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.209156 -0.001773 25.112974 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016374 1.536249 24.775525 ( 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 -0.000751 3.122640 21.438601 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196932 4.672798 21.447000 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.020499 4.643676 24.710278 ( 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 0.000493 6.224572 21.442152 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197245 7.781164 21.447210 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012728 7.791494 24.727096 ( 0.0000, 0.0000, 0.0000) 69 O 2.896266 6.232917 26.799298 ( 0.0000, 0.0000, 0.0000) 70 O 3.187793 3.126784 26.770897 ( 0.0000, 0.0000, 0.0000) 71 O 3.185748 -0.050563 26.758034 ( 0.0000, 0.0000, 0.0000) 72 O 1.941297 1.542773 24.736818 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.192767 6.206724 25.169912 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.215715 3.098300 25.128136 ( 0.0000, 0.0000, 0.0000) 75 H 0.725386 6.250950 26.768819 ( 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 23:42:24 -2.53 +inf -545.767917 2 1 iter: 2 23:43:24 -1.89 -2.29 -581.994084 35 1 iter: 3 23:44:24 -2.41 -1.30 -550.884031 3 1 iter: 4 23:45:24 -2.35 -1.76 -545.543271 4 1 iter: 5 23:46:24 -3.12 -2.80 -545.483142 3 1 iter: 6 23:47:24 -3.69 -3.10 -545.486788 3 1 iter: 7 23:48:24 -4.03 -3.29 -545.472136 3 1 iter: 8 23:49:24 -4.69 -3.25 -545.483147 3 1 iter: 9 23:50:24 -4.70 -3.33 -545.480884 3 1 iter: 10 23:51:24 -5.01 -3.42 -545.477502 2 1 iter: 11 23:52:24 -5.18 -3.62 -545.480211 2 1 iter: 12 23:53:24 -5.23 -3.39 -545.476096 3 1 iter: 13 23:54:24 -5.28 -3.69 -545.472287 3 1 iter: 14 23:55:24 -5.85 -3.86 -545.474603 2 1 iter: 15 23:56:24 -5.83 -4.05 -545.472279 2 1 iter: 16 23:57:24 -6.01 -3.82 -545.473051 2 1 iter: 17 23:58:24 -6.35 -3.98 -545.474722 2 1 iter: 18 23:59:24 -6.71 -4.26 -545.474016 2 1 iter: 19 00:00:24 -7.15 -4.25 -545.473670 2 1 iter: 20 00:01:24 -6.82 -4.30 -545.474669 2 1 iter: 21 00:02:24 -6.86 -4.52 -545.474483 2 1 iter: 22 00:03:24 -6.97 -4.69 -545.474942 2 1 iter: 23 00:04:24 -7.54 -4.38 -545.474855 2 1 Converged after 23 iterations. Dipole moment: (-66.989720, -46.599812, -0.741474) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.348906 Potential: -606.712444 External: +0.000000 XC: -405.708818 Entropy (-ST): -1.833430 Local: +25.514215 -------------------------- Free energy: -546.391570 Extrapolated: -545.474855 Dipole-layer corrected work functions: 5.686599, 7.936167 eV Fermi level: -6.81138 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.95933 0.54300 0 338 -6.88524 0.45112 0 339 -6.81229 0.33484 0 340 -6.78095 0.28300 1 337 -6.87710 0.43908 1 338 -6.83567 0.37362 1 339 -6.80826 0.32813 1 340 -6.80280 0.31904 No gap Forces in eV/Ang: 0 O -0.00107 0.01124 -0.32436 1 O -0.00048 -0.00281 0.46937 2 O -0.44971 0.00035 -0.65711 3 O 0.44928 0.00024 -0.65756 4 O -0.00316 0.01566 0.02608 5 O 0.00231 0.05348 0.48814 6 O -0.01261 0.01064 -0.07859 7 O 0.01404 0.01052 -0.07628 8 O -0.01546 0.01047 0.04573 9 O 0.00422 -0.02612 0.02745 10 O -0.01591 -0.03053 0.02593 11 O 0.01360 -0.03917 0.01291 12 O 0.01140 -0.11795 -0.21850 13 O 0.05009 0.03103 0.02545 14 O -0.00078 -0.00421 -0.31763 15 O -0.00011 -0.00169 0.47918 16 O -0.44974 -0.00211 -0.65615 17 O 0.45041 -0.00176 -0.65623 18 O -0.00154 -0.03646 0.02586 19 O 0.00323 -0.00152 0.44859 20 O -0.02218 0.00279 -0.08127 21 O 0.02151 0.00324 -0.08114 22 O -0.00991 -0.04439 0.18536 23 O 0.02614 0.02305 0.00258 24 O -0.00785 -0.02153 -0.03933 25 O 0.00966 -0.02364 -0.03110 26 O 0.01847 0.04531 -0.01083 27 O 0.04527 0.01233 -0.01243 28 O -0.08541 0.06061 0.03029 29 O 0.00107 0.00579 -0.33434 30 O -0.00008 0.00116 0.47738 31 O -0.45041 0.00226 -0.65857 32 O 0.45055 0.00188 -0.65838 33 O 0.00212 -0.01322 0.00480 34 O -0.00486 0.02874 0.52441 35 O -0.01693 0.00090 -0.08087 36 O 0.01665 0.00060 -0.08039 37 O -0.01693 0.06657 -0.04264 38 O 0.01447 0.00108 0.03171 39 O -0.03803 0.01100 -0.02065 40 O 0.04350 0.01465 -0.01643 41 O -0.14523 -0.10339 0.04385 42 O 0.00854 -0.00052 -0.00744 43 O 0.02227 0.03286 -0.04527 44 O 0.00043 -0.00124 1.43875 45 O 0.00031 -0.00282 1.42845 46 O -0.00028 0.00081 1.43277 47 Ru 0.00022 -0.00254 1.63784 48 Ru 0.00028 0.00890 -2.39901 49 Ru 0.00206 0.01630 0.22906 50 Ru -0.00822 -0.00430 -0.27653 51 Ru -0.00607 0.01893 0.00211 52 Ru 0.00955 -0.01970 -0.03568 53 Ti 0.00337 -0.03805 0.01721 54 Ru -0.01360 0.06841 -0.00263 55 Ru 0.00016 0.00158 1.63202 56 Ru -0.00054 -0.00037 -2.39390 57 Ru 0.00142 0.00099 0.27411 58 Ru 0.00381 0.01382 -0.28567 59 Ru -0.00872 0.00307 -0.02257 60 Ru 0.00402 -0.00507 -0.01364 61 Ru -0.00478 0.02308 0.04601 62 Ru -0.00147 0.00167 1.64607 63 Ru 0.00019 -0.00819 -2.39850 64 Ru 0.00030 0.01061 0.22922 65 Ru 0.00306 -0.02541 -0.29407 66 Ru -0.00507 0.01891 0.01582 67 Ru 0.00053 -0.01475 0.00972 68 Ru 0.01049 0.08929 0.02119 69 O 0.02108 -0.03501 -0.01196 70 O 0.00633 -0.01806 -0.00710 71 O -0.01310 0.08333 -0.01899 72 O -0.06440 0.02744 -0.00623 73 Ti -0.05580 -0.00071 0.06587 74 Ti -0.01002 0.00622 0.01784 75 H 0.10078 -0.03645 -0.06500 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197830 0.009232 20.150231 ( 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 -0.000193 0.000303 23.429065 ( 0.0000, 0.0000, 0.0000) 9 O 3.200647 -0.000830 22.614890 ( 0.0000, 0.0000, 0.0000) 10 O 1.227760 1.564576 21.435895 ( 0.0000, 0.0000, 0.0000) 11 O 5.164893 1.565078 21.434799 ( 0.0000, 0.0000, 0.0000) 12 O 0.021556 0.028675 25.855679 ( 0.0000, 0.0000, 0.0000) 13 O 4.477246 1.543171 24.744298 ( 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 3.197335 3.113901 20.155772 ( 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 -0.001662 3.115574 23.415573 ( 0.0000, 0.0000, 0.0000) 23 O 3.199033 3.119091 22.592740 ( 0.0000, 0.0000, 0.0000) 24 O 1.235669 4.672809 21.422047 ( 0.0000, 0.0000, 0.0000) 25 O 5.158871 4.673170 21.421744 ( 0.0000, 0.0000, 0.0000) 26 O 0.023310 3.090791 25.818467 ( 0.0000, 0.0000, 0.0000) 27 O 4.507103 4.703804 24.821659 ( 0.0000, 0.0000, 0.0000) 28 O 1.930625 4.683222 24.715669 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197538 6.221450 20.150161 ( 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 0.003126 6.201790 23.406140 ( 0.0000, 0.0000, 0.0000) 38 O 3.198948 6.224434 22.596784 ( 0.0000, 0.0000, 0.0000) 39 O 1.238113 7.779243 21.424926 ( 0.0000, 0.0000, 0.0000) 40 O 5.156883 7.778048 21.425660 ( 0.0000, 0.0000, 0.0000) 41 O 0.034245 6.226875 26.078415 ( 0.0000, 0.0000, 0.0000) 42 O 4.509384 7.721138 24.810407 ( 0.0000, 0.0000, 0.0000) 43 O 1.907765 7.732824 24.728531 ( 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 -0.001189 0.001612 21.442649 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195687 1.556167 21.454931 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.210588 -0.003697 25.117604 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.017975 1.543908 24.770928 ( 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 -0.001145 3.122195 21.441371 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196739 4.673910 21.447218 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.020916 4.646391 24.716091 ( 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 0.000280 6.224410 21.439127 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197016 7.779611 21.448557 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.013110 7.786922 24.728161 ( 0.0000, 0.0000, 0.0000) 69 O 2.869161 6.230403 26.802602 ( 0.0000, 0.0000, 0.0000) 70 O 3.186475 3.131330 26.770515 ( 0.0000, 0.0000, 0.0000) 71 O 3.185312 -0.053087 26.761768 ( 0.0000, 0.0000, 0.0000) 72 O 1.943727 1.543992 24.737111 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.187996 6.204618 25.177302 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.217402 3.097506 25.127789 ( 0.0000, 0.0000, 0.0000) 75 H 0.727898 6.248969 26.781195 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:06:33 -2.29 +inf -546.343841 3 1 iter: 2 00:07:33 -1.43 -2.07 -637.825163 38 1 iter: 3 00:08:33 -2.14 -1.14 -567.074501 36 1 iter: 4 00:09:33 -1.94 -1.47 -546.054843 37 1 iter: 5 00:10:33 -2.57 -2.27 -545.562832 3 1 iter: 6 00:11:33 -3.02 -2.72 -545.483905 3 1 iter: 7 00:12:32 -3.51 -3.09 -545.489815 3 1 iter: 8 00:13:31 -4.18 -3.07 -545.486939 3 1 iter: 9 00:14:30 -4.27 -3.28 -545.516883 3 1 iter: 10 00:15:30 -4.52 -2.92 -545.487927 2 1 iter: 11 00:16:29 -4.76 -3.34 -545.486078 2 1 iter: 12 00:17:28 -4.91 -3.43 -545.488892 2 1 iter: 13 00:18:28 -4.96 -3.27 -545.481514 2 1 iter: 14 00:19:27 -4.90 -3.74 -545.474859 3 1 iter: 15 00:20:27 -5.46 -3.38 -545.477846 2 1 iter: 16 00:21:26 -5.57 -3.72 -545.476239 2 1 iter: 17 00:22:25 -5.64 -3.51 -545.476482 2 1 iter: 18 00:23:25 -5.93 -3.52 -545.478562 2 1 iter: 19 00:24:24 -6.17 -4.03 -545.478995 2 1 iter: 20 00:25:24 -6.50 -4.04 -545.479462 2 1 iter: 21 00:26:24 -6.49 -4.25 -545.479752 2 1 iter: 22 00:27:24 -6.44 -4.37 -545.480088 2 1 iter: 23 00:28:23 -6.80 -4.52 -545.480328 2 1 iter: 24 00:29:23 -7.11 -4.40 -545.480065 2 1 iter: 25 00:30:22 -7.16 -4.68 -545.479804 2 1 iter: 26 00:31:22 -7.54 -4.69 -545.480076 2 1 Converged after 26 iterations. Dipole moment: (-67.197740, -46.192559, -0.740172) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +441.810026 Potential: -606.285600 External: +0.000000 XC: -405.617000 Entropy (-ST): -1.831864 Local: +25.528430 -------------------------- Free energy: -546.396008 Extrapolated: -545.480076 Dipole-layer corrected work functions: 5.687217, 7.932836 eV Fermi level: -6.81003 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.95890 0.54393 0 338 -6.88319 0.45010 0 339 -6.81090 0.33480 0 340 -6.77950 0.28284 1 337 -6.87562 0.43890 1 338 -6.83482 0.37445 1 339 -6.80748 0.32909 1 340 -6.80091 0.31816 No gap Forces in eV/Ang: 0 O -0.00098 0.01284 -0.32355 1 O -0.00055 -0.00300 0.47163 2 O -0.45079 0.00029 -0.65626 3 O 0.45045 0.00022 -0.65673 4 O -0.00265 0.00874 0.03814 5 O 0.00184 0.05981 0.50704 6 O -0.01340 0.01090 -0.08141 7 O 0.01457 0.01063 -0.07928 8 O -0.01900 -0.02349 -0.08052 9 O 0.00565 -0.01472 0.01818 10 O -0.00371 -0.03576 0.02181 11 O 0.01123 -0.04237 0.01387 12 O 0.00566 -0.14097 -0.11071 13 O 0.05941 0.03597 0.04233 14 O -0.00080 -0.00546 -0.31915 15 O -0.00008 -0.00100 0.48020 16 O -0.45038 -0.00186 -0.65593 17 O 0.45102 -0.00160 -0.65598 18 O -0.00005 -0.03436 0.01587 19 O 0.00292 -0.00856 0.46993 20 O -0.02286 0.00129 -0.08087 21 O 0.02196 0.00208 -0.08099 22 O -0.00907 -0.03364 0.12441 23 O 0.01921 0.01734 0.00226 24 O 0.00164 -0.01082 -0.02741 25 O 0.00449 -0.01062 -0.02268 26 O 0.02491 -0.01184 -0.00810 27 O 0.05320 -0.00935 -0.01897 28 O -0.12119 0.03069 0.02751 29 O 0.00086 0.00599 -0.33672 30 O -0.00011 0.00060 0.47683 31 O -0.45109 0.00200 -0.65798 32 O 0.45128 0.00171 -0.65786 33 O 0.00140 -0.00944 0.00785 34 O -0.00569 0.03128 0.52124 35 O -0.01767 0.00232 -0.08176 36 O 0.01709 0.00179 -0.08144 37 O -0.01782 0.06946 -0.08805 38 O 0.01222 0.00422 0.02914 39 O -0.02237 0.01709 -0.01632 40 O 0.02640 0.01979 -0.01570 41 O -0.12515 -0.06543 0.01485 42 O -0.01511 0.01222 -0.00188 43 O 0.03157 0.03339 -0.03482 44 O 0.00046 -0.00101 1.43572 45 O 0.00041 -0.00245 1.42635 46 O -0.00029 0.00025 1.43126 47 Ru 0.00017 -0.00249 1.63816 48 Ru 0.00011 0.00802 -2.40228 49 Ru 0.00253 0.01841 0.23805 50 Ru -0.00782 -0.00577 -0.26308 51 Ru -0.00544 0.01110 -0.01638 52 Ru 0.00869 -0.02485 -0.04193 53 Ti -0.00130 -0.03104 -0.00850 54 Ru -0.01768 0.05594 0.02170 55 Ru 0.00014 0.00190 1.63345 56 Ru -0.00059 -0.00060 -2.39798 57 Ru 0.00140 -0.00174 0.28065 58 Ru 0.00396 0.00582 -0.28643 59 Ru -0.00977 0.00341 -0.04498 60 Ru 0.00297 -0.01278 -0.01136 61 Ru 0.00077 0.08040 0.07877 62 Ru -0.00148 0.00127 1.64728 63 Ru 0.00008 -0.00711 -2.40262 64 Ru 0.00062 0.01173 0.22136 65 Ru 0.00341 -0.01773 -0.29046 66 Ru -0.00358 0.00741 0.06414 67 Ru 0.00123 -0.00632 -0.00114 68 Ru 0.01493 0.04420 0.07665 69 O -0.00475 -0.02307 0.02429 70 O 0.00919 -0.00897 -0.00258 71 O -0.01462 0.08176 -0.00510 72 O -0.05717 0.02961 -0.00489 73 Ti -0.03300 0.02397 0.02268 74 Ti -0.01694 0.02187 0.00619 75 H 0.09269 -0.04656 -0.11172 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197678 0.009996 20.150873 ( 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 -0.001281 0.001113 23.433055 ( 0.0000, 0.0000, 0.0000) 9 O 3.200960 -0.002191 22.615015 ( 0.0000, 0.0000, 0.0000) 10 O 1.227277 1.563647 21.438636 ( 0.0000, 0.0000, 0.0000) 11 O 5.165082 1.563863 21.437022 ( 0.0000, 0.0000, 0.0000) 12 O 0.023821 0.025613 25.841807 ( 0.0000, 0.0000, 0.0000) 13 O 4.478098 1.545111 24.745888 ( 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 3.197189 3.112205 20.156699 ( 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 -0.002176 3.112772 23.422275 ( 0.0000, 0.0000, 0.0000) 23 O 3.200213 3.120649 22.593162 ( 0.0000, 0.0000, 0.0000) 24 O 1.235436 4.671568 21.420776 ( 0.0000, 0.0000, 0.0000) 25 O 5.158854 4.671922 21.420877 ( 0.0000, 0.0000, 0.0000) 26 O 0.025186 3.094384 25.823360 ( 0.0000, 0.0000, 0.0000) 27 O 4.508043 4.705339 24.824628 ( 0.0000, 0.0000, 0.0000) 28 O 1.929272 4.685244 24.715075 ( 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 3.197599 6.221496 20.149770 ( 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 0.002520 6.206620 23.405685 ( 0.0000, 0.0000, 0.0000) 38 O 3.199795 6.224305 22.598630 ( 0.0000, 0.0000, 0.0000) 39 O 1.236993 7.779433 21.425331 ( 0.0000, 0.0000, 0.0000) 40 O 5.158014 7.778350 21.426422 ( 0.0000, 0.0000, 0.0000) 41 O 0.030146 6.225040 26.085662 ( 0.0000, 0.0000, 0.0000) 42 O 4.508527 7.718088 24.814394 ( 0.0000, 0.0000, 0.0000) 43 O 1.909758 7.732273 24.726449 ( 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 -0.001459 0.001675 21.444642 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195622 1.555954 21.455058 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.211200 -0.005146 25.119420 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.018388 1.549633 24.768533 ( 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 -0.001518 3.121448 21.442711 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196691 4.674322 21.446777 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.020341 4.648994 24.720392 ( 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 6.224183 21.437751 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196919 7.778519 21.449247 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.012978 7.786301 24.728084 ( 0.0000, 0.0000, 0.0000) 69 O 2.857156 6.228918 26.805428 ( 0.0000, 0.0000, 0.0000) 70 O 3.185824 3.133214 26.770412 ( 0.0000, 0.0000, 0.0000) 71 O 3.185073 -0.052116 26.763403 ( 0.0000, 0.0000, 0.0000) 72 O 1.944166 1.545720 24.736728 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.184566 6.203909 25.181533 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.217748 3.097327 25.127771 ( 0.0000, 0.0000, 0.0000) 75 H 0.731325 6.245784 26.782398 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:33:31 -2.74 +inf -545.502156 3 1 iter: 2 00:34:31 -3.51 -3.12 -545.559723 3 1 iter: 3 00:35:30 -3.70 -2.71 -545.728403 3 1 iter: 4 00:36:30 -3.91 -2.32 -545.505390 3 1 iter: 5 00:37:30 -4.41 -3.17 -545.482751 3 1 iter: 6 00:38:29 -4.71 -3.46 -545.489292 3 1 iter: 7 00:39:28 -5.16 -3.45 -545.486725 2 1 iter: 8 00:40:28 -5.44 -3.62 -545.486549 2 1 iter: 9 00:41:27 -5.40 -3.65 -545.485061 2 1 iter: 10 00:42:27 -5.30 -3.80 -545.484083 3 1 iter: 11 00:43:27 -5.64 -3.75 -545.485961 2 1 iter: 12 00:44:26 -5.79 -3.79 -545.482708 2 1 iter: 13 00:45:26 -6.35 -3.87 -545.484905 2 1 iter: 14 00:46:25 -6.29 -4.22 -545.482883 2 1 iter: 15 00:47:24 -6.43 -3.94 -545.484038 2 1 iter: 16 00:48:24 -6.70 -4.40 -545.483942 2 1 iter: 17 00:49:24 -6.82 -4.31 -545.484677 2 1 iter: 18 00:50:24 -7.17 -4.25 -545.484326 2 1 iter: 19 00:51:23 -6.96 -4.54 -545.484757 2 1 iter: 20 00:52:23 -7.24 -4.50 -545.483593 2 1 iter: 21 00:53:23 -7.08 -4.40 -545.484624 2 1 iter: 22 00:54:22 -7.48 -4.62 -545.484414 2 1 Converged after 22 iterations. Dipole moment: (-67.042859, -45.995202, -0.740891) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +441.580900 Potential: -606.100863 External: +0.000000 XC: -405.583360 Entropy (-ST): -1.830018 Local: +25.533917 -------------------------- Free energy: -546.399423 Extrapolated: -545.484414 Dipole-layer corrected work functions: 5.686940, 7.934739 eV Fermi level: -6.81084 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.96012 0.54433 0 338 -6.88416 0.45034 0 339 -6.81195 0.33519 0 340 -6.78005 0.28242 1 337 -6.87687 0.43956 1 338 -6.83623 0.37542 1 339 -6.80871 0.32978 1 340 -6.80175 0.31819 No gap Forces in eV/Ang: 0 O -0.00093 0.01473 -0.32072 1 O -0.00053 -0.00330 0.47330 2 O -0.45082 0.00020 -0.65576 3 O 0.45054 0.00017 -0.65623 4 O -0.00138 -0.00355 0.03861 5 O 0.00172 0.06348 0.51830 6 O -0.01396 0.01085 -0.08173 7 O 0.01480 0.01046 -0.07989 8 O -0.01911 -0.03672 -0.14226 9 O 0.00735 -0.00150 0.00740 10 O 0.00795 -0.02876 0.00226 11 O 0.00447 -0.03005 0.00042 12 O -0.00707 -0.12649 -0.04362 13 O 0.05418 0.02607 0.05457 14 O -0.00079 -0.00670 -0.31799 15 O -0.00003 -0.00049 0.48088 16 O -0.45018 -0.00167 -0.65571 17 O 0.45080 -0.00147 -0.65574 18 O 0.00192 -0.02244 0.00152 19 O 0.00234 -0.01450 0.48658 20 O -0.02354 -0.00034 -0.07864 21 O 0.02243 0.00070 -0.07890 22 O -0.00558 0.02217 0.02330 23 O 0.00991 0.00437 -0.00483 24 O 0.00986 -0.00009 -0.01744 25 O -0.00189 0.00215 -0.01664 26 O 0.01118 -0.04775 -0.00117 27 O 0.03523 -0.01690 -0.02538 28 O -0.12668 0.01574 0.03829 29 O 0.00077 0.00553 -0.33559 30 O -0.00016 0.00034 0.47639 31 O -0.45085 0.00185 -0.65754 32 O 0.45113 0.00161 -0.65746 33 O 0.00084 -0.00669 0.00719 34 O -0.00613 0.03274 0.51592 35 O -0.01777 0.00325 -0.08083 36 O 0.01693 0.00253 -0.08060 37 O -0.01956 0.05712 -0.09456 38 O 0.00853 0.00080 0.02588 39 O -0.00152 0.01891 -0.01352 40 O 0.00258 0.02058 -0.01684 41 O -0.07062 -0.01450 0.01747 42 O -0.02643 0.02719 -0.01032 43 O 0.02296 0.02543 -0.01860 44 O 0.00044 -0.00087 1.43478 45 O 0.00048 -0.00232 1.42567 46 O -0.00028 0.00013 1.43116 47 Ru 0.00013 -0.00247 1.63817 48 Ru -0.00000 0.00797 -2.39971 49 Ru 0.00266 0.02000 0.24362 50 Ru -0.00733 -0.00756 -0.25481 51 Ru -0.00204 -0.00420 -0.02391 52 Ru 0.00555 -0.01916 -0.01712 53 Ti -0.00401 -0.01464 -0.00969 54 Ru -0.00966 0.04478 0.02206 55 Ru 0.00013 0.00213 1.63447 56 Ru -0.00061 -0.00081 -2.39592 57 Ru 0.00121 -0.00487 0.28593 58 Ru 0.00411 0.00373 -0.28427 59 Ru -0.00573 -0.00390 -0.03751 60 Ru 0.00174 -0.01215 0.00309 61 Ru -0.00649 0.09320 0.08273 62 Ru -0.00148 0.00102 1.64763 63 Ru -0.00003 -0.00684 -2.40096 64 Ru 0.00093 0.01280 0.21720 65 Ru 0.00364 -0.01468 -0.28647 66 Ru -0.00060 -0.00284 0.07647 67 Ru 0.00130 -0.00499 0.00341 68 Ru 0.01052 -0.03585 0.07401 69 O 0.03660 -0.01449 0.04610 70 O 0.01074 -0.00944 0.00303 71 O -0.01288 0.08268 -0.00525 72 O -0.04203 0.01648 -0.00205 73 Ti -0.01768 0.04673 0.01273 74 Ti -0.02235 0.03049 -0.00314 75 H 0.08395 -0.04835 -0.13507 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197428 0.010240 20.151157 ( 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 -0.002723 0.004950 23.429502 ( 0.0000, 0.0000, 0.0000) 9 O 3.201367 -0.004658 22.617635 ( 0.0000, 0.0000, 0.0000) 10 O 1.228018 1.561455 21.439094 ( 0.0000, 0.0000, 0.0000) 11 O 5.164827 1.561071 21.436632 ( 0.0000, 0.0000, 0.0000) 12 O 0.024316 0.019237 25.832711 ( 0.0000, 0.0000, 0.0000) 13 O 4.479697 1.548652 24.747219 ( 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 3.197112 3.109035 20.158124 ( 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 -0.002589 3.109306 23.431232 ( 0.0000, 0.0000, 0.0000) 23 O 3.202511 3.122084 22.591706 ( 0.0000, 0.0000, 0.0000) 24 O 1.234737 4.669174 21.416891 ( 0.0000, 0.0000, 0.0000) 25 O 5.159783 4.669387 21.417585 ( 0.0000, 0.0000, 0.0000) 26 O 0.025326 3.096735 25.825634 ( 0.0000, 0.0000, 0.0000) 27 O 4.507590 4.705529 24.820593 ( 0.0000, 0.0000, 0.0000) 28 O 1.922142 4.690983 24.721111 ( 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 3.197817 6.220081 20.149518 ( 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 0.000485 6.213301 23.403050 ( 0.0000, 0.0000, 0.0000) 38 O 3.201388 6.223652 22.600088 ( 0.0000, 0.0000, 0.0000) 39 O 1.235304 7.779798 21.424016 ( 0.0000, 0.0000, 0.0000) 40 O 5.160138 7.779201 21.425277 ( 0.0000, 0.0000, 0.0000) 41 O 0.017092 6.222922 26.084572 ( 0.0000, 0.0000, 0.0000) 42 O 4.506496 7.719709 24.809359 ( 0.0000, 0.0000, 0.0000) 43 O 1.910928 7.735093 24.722801 ( 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 -0.001489 0.002730 21.443326 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196196 1.553246 21.453740 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.210407 -0.006008 25.116045 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016541 1.552225 24.768723 ( 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 -0.001770 3.119254 21.442832 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197035 4.673750 21.445217 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.016686 4.650802 24.722736 ( 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 -0.000126 6.224103 21.436611 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197072 7.777394 21.449649 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.011473 7.793459 24.722353 ( 0.0000, 0.0000, 0.0000) 69 O 2.876885 6.228722 26.807423 ( 0.0000, 0.0000, 0.0000) 70 O 3.186306 3.129072 26.770945 ( 0.0000, 0.0000, 0.0000) 71 O 3.185493 -0.041890 26.760523 ( 0.0000, 0.0000, 0.0000) 72 O 1.941164 1.548696 24.735025 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.182625 6.205842 25.180952 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.215196 3.097646 25.128692 ( 0.0000, 0.0000, 0.0000) 75 H 0.739426 6.238633 26.760603 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 00:56:32 -2.42 +inf -545.509161 3 1 iter: 2 00:57:32 -3.07 -2.90 -546.404152 3 1 iter: 3 00:58:31 -3.32 -2.13 -545.536448 3 1 iter: 4 00:59:31 -3.88 -2.61 -545.506237 3 1 iter: 5 01:00:30 -4.31 -3.21 -545.494736 3 1 iter: 6 01:01:29 -4.47 -3.36 -545.495788 3 1 iter: 7 01:02:29 -4.69 -3.37 -545.490900 2 1 iter: 8 01:03:28 -4.87 -3.61 -545.494017 2 1 iter: 9 01:04:28 -4.82 -3.45 -545.486806 2 1 iter: 10 01:05:27 -5.19 -3.47 -545.492436 2 1 iter: 11 01:06:26 -5.23 -3.82 -545.488353 2 1 iter: 12 01:07:26 -5.61 -3.86 -545.489752 3 1 iter: 13 01:08:25 -5.92 -3.95 -545.488847 2 1 iter: 14 01:09:24 -6.08 -3.87 -545.490998 2 1 iter: 15 01:10:24 -6.40 -4.02 -545.489795 2 1 iter: 16 01:11:24 -6.53 -4.13 -545.490534 2 1 iter: 17 01:12:23 -6.77 -4.34 -545.490173 2 1 iter: 18 01:13:23 -6.61 -4.34 -545.491302 2 1 iter: 19 01:14:22 -6.76 -4.27 -545.490332 2 1 iter: 20 01:15:22 -6.80 -4.56 -545.491187 2 1 iter: 21 01:16:21 -7.08 -4.27 -545.490635 2 1 iter: 22 01:17:20 -7.21 -4.67 -545.490859 2 1 iter: 23 01:18:20 -7.25 -4.53 -545.490572 2 1 iter: 24 01:19:19 -7.51 -4.66 -545.490662 2 1 Converged after 24 iterations. Dipole moment: (-65.901420, -46.568306, -0.746114) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.321829 Potential: -606.717511 External: +0.000000 XC: -405.701095 Entropy (-ST): -1.830320 Local: +25.521275 -------------------------- Free energy: -546.405822 Extrapolated: -545.490662 Dipole-layer corrected work functions: 5.686806, 7.950451 eV Fermi level: -6.81863 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.96734 0.54376 0 338 -6.89284 0.45163 0 339 -6.82038 0.33626 0 340 -6.78758 0.28200 1 337 -6.88572 0.44115 1 338 -6.84468 0.37651 1 339 -6.81668 0.33009 1 340 -6.80987 0.31874 No gap Forces in eV/Ang: 0 O -0.00090 0.01738 -0.32124 1 O -0.00037 -0.00363 0.47297 2 O -0.45073 -0.00007 -0.65589 3 O 0.45046 -0.00003 -0.65629 4 O 0.00136 -0.02166 0.02720 5 O 0.00262 0.06694 0.50508 6 O -0.01375 0.01055 -0.08156 7 O 0.01395 0.01014 -0.08032 8 O -0.01314 -0.03752 -0.11622 9 O 0.01175 0.02251 -0.01380 10 O 0.01357 -0.00080 -0.00274 11 O -0.00367 0.00396 0.00181 12 O -0.02437 -0.03009 0.04739 13 O 0.01476 0.00866 0.06962 14 O -0.00075 -0.00780 -0.31847 15 O 0.00011 -0.00024 0.48056 16 O -0.44990 -0.00151 -0.65573 17 O 0.45051 -0.00132 -0.65575 18 O 0.00401 0.00235 -0.02654 19 O 0.00156 -0.02550 0.49206 20 O -0.02523 -0.00337 -0.07561 21 O 0.02396 -0.00211 -0.07576 22 O -0.00503 0.07542 -0.15121 23 O -0.01166 -0.02339 -0.01842 24 O 0.01329 0.01413 0.00604 25 O -0.00882 0.02059 0.00024 26 O -0.00030 -0.06741 0.03389 27 O -0.02036 -0.01358 -0.01164 28 O -0.07880 0.01100 0.04789 29 O 0.00075 0.00392 -0.33491 30 O -0.00032 0.00050 0.47454 31 O -0.45048 0.00193 -0.65767 32 O 0.45089 0.00170 -0.65757 33 O -0.00035 0.00296 0.00419 34 O -0.00636 0.03548 0.50281 35 O -0.01723 0.00307 -0.07923 36 O 0.01612 0.00213 -0.07896 37 O -0.01738 0.02087 -0.09351 38 O 0.00045 -0.00957 0.00128 39 O 0.03992 0.01439 -0.00959 40 O -0.04627 0.01484 -0.01649 41 O 0.00977 0.02837 0.00608 42 O -0.00896 0.02874 -0.00397 43 O -0.00937 -0.01119 0.01338 44 O 0.00030 -0.00055 1.43570 45 O 0.00052 -0.00244 1.42523 46 O -0.00022 0.00057 1.43168 47 Ru 0.00013 -0.00231 1.63706 48 Ru -0.00002 0.00951 -2.39812 49 Ru 0.00219 0.02097 0.24056 50 Ru -0.00667 -0.00601 -0.25647 51 Ru 0.00412 -0.04434 -0.03110 52 Ru -0.00136 0.00246 0.03238 53 Ti -0.00498 0.03351 -0.00375 54 Ru 0.01345 0.10926 -0.00726 55 Ru 0.00013 0.00188 1.63422 56 Ru -0.00062 -0.00127 -2.39413 57 Ru 0.00054 -0.01160 0.29077 58 Ru 0.00416 0.00624 -0.28186 59 Ru 0.00446 -0.00551 -0.00646 60 Ru 0.00089 -0.00756 0.02523 61 Ru -0.02993 0.08197 0.03718 62 Ru -0.00147 0.00101 1.64614 63 Ru -0.00008 -0.00777 -2.40090 64 Ru 0.00160 0.01424 0.21301 65 Ru 0.00366 -0.01923 -0.28828 66 Ru 0.00479 -0.02990 0.07046 67 Ru 0.00200 -0.00452 0.01123 68 Ru -0.01055 -0.25134 0.03265 69 O 0.00164 -0.00027 0.04953 70 O 0.01283 -0.00753 -0.00425 71 O -0.00153 0.06292 -0.01018 72 O 0.00059 -0.00099 0.01362 73 Ti 0.03271 0.06245 -0.02706 74 Ti -0.02406 0.03058 -0.01318 75 H 0.03085 -0.03291 -0.11734 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197390 0.009720 20.151192 ( 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 -0.003187 0.005354 23.425190 ( 0.0000, 0.0000, 0.0000) 9 O 3.201625 -0.004815 22.618223 ( 0.0000, 0.0000, 0.0000) 10 O 1.228541 1.560359 21.439648 ( 0.0000, 0.0000, 0.0000) 11 O 5.164639 1.559902 21.437017 ( 0.0000, 0.0000, 0.0000) 12 O 0.023659 0.017260 25.831831 ( 0.0000, 0.0000, 0.0000) 13 O 4.480883 1.550478 24.747665 ( 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 3.197143 3.108273 20.157728 ( 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 -0.002617 3.109846 23.431072 ( 0.0000, 0.0000, 0.0000) 23 O 3.202942 3.121866 22.590106 ( 0.0000, 0.0000, 0.0000) 24 O 1.234730 4.668409 21.415835 ( 0.0000, 0.0000, 0.0000) 25 O 5.159950 4.668657 21.416634 ( 0.0000, 0.0000, 0.0000) 26 O 0.025229 3.096259 25.827930 ( 0.0000, 0.0000, 0.0000) 27 O 4.507075 4.704130 24.818448 ( 0.0000, 0.0000, 0.0000) 28 O 1.917934 4.691620 24.724620 ( 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 3.197851 6.219786 20.149374 ( 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 -0.000372 6.214567 23.399582 ( 0.0000, 0.0000, 0.0000) 38 O 3.201952 6.223222 22.599384 ( 0.0000, 0.0000, 0.0000) 39 O 1.235559 7.779745 21.423810 ( 0.0000, 0.0000, 0.0000) 40 O 5.159972 7.779339 21.424986 ( 0.0000, 0.0000, 0.0000) 41 O 0.011981 6.223247 26.079708 ( 0.0000, 0.0000, 0.0000) 42 O 4.505223 7.721565 24.806423 ( 0.0000, 0.0000, 0.0000) 43 O 1.910753 7.736698 24.721855 ( 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 -0.001411 0.002116 21.442222 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196390 1.552081 21.453146 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.209594 -0.005180 25.114160 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015794 1.555394 24.770067 ( 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 -0.001809 3.118166 21.442295 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197160 4.673154 21.444411 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.014573 4.652527 24.723164 ( 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 -0.000131 6.223277 21.437780 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197202 7.777395 21.449287 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.010283 7.793078 24.719909 ( 0.0000, 0.0000, 0.0000) 69 O 2.889535 6.229170 26.808705 ( 0.0000, 0.0000, 0.0000) 70 O 3.186757 3.126764 26.771165 ( 0.0000, 0.0000, 0.0000) 71 O 3.185771 -0.037168 26.758545 ( 0.0000, 0.0000, 0.0000) 72 O 1.939445 1.550210 24.733832 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.182807 6.207513 25.179531 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.213543 3.098462 25.129062 ( 0.0000, 0.0000, 0.0000) 75 H 0.742095 6.235090 26.746620 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:21:29 -2.95 +inf -545.620496 3 1 iter: 2 01:22:28 -2.21 -2.44 -565.132456 3 1 iter: 3 01:23:28 -2.54 -1.44 -546.714029 3 1 iter: 4 01:24:28 -2.73 -2.09 -545.536059 3 1 iter: 5 01:25:27 -3.44 -2.88 -545.496779 3 1 iter: 6 01:26:27 -4.20 -3.41 -545.498839 3 1 iter: 7 01:27:26 -4.56 -3.54 -545.495369 2 1 iter: 8 01:28:26 -4.90 -3.73 -545.496634 3 1 iter: 9 01:29:26 -5.01 -3.74 -545.494737 2 1 iter: 10 01:30:25 -5.35 -3.92 -545.495700 2 1 iter: 11 01:31:24 -5.45 -3.89 -545.492618 2 1 iter: 12 01:32:24 -5.86 -4.13 -545.493560 2 1 iter: 13 01:33:24 -6.09 -4.16 -545.493550 2 1 iter: 14 01:34:23 -6.26 -4.21 -545.491825 2 1 iter: 15 01:35:23 -6.56 -3.85 -545.492744 2 1 iter: 16 01:36:23 -6.79 -4.16 -545.492743 2 1 iter: 17 01:37:22 -6.94 -4.13 -545.493220 2 1 iter: 18 01:38:22 -6.86 -4.46 -545.493900 2 1 iter: 19 01:39:21 -7.22 -4.70 -545.493819 2 1 iter: 20 01:40:21 -7.67 -4.70 -545.493550 2 1 Converged after 20 iterations. Dipole moment: (-65.359624, -46.823641, -0.747414) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.637014 Potential: -606.976589 External: +0.000000 XC: -405.755040 Entropy (-ST): -1.831241 Local: +25.516684 -------------------------- Free energy: -546.409171 Extrapolated: -545.493550 Dipole-layer corrected work functions: 5.687214, 7.954805 eV Fermi level: -6.82101 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.96927 0.54331 0 338 -6.89519 0.45160 0 339 -6.82258 0.33595 0 340 -6.78988 0.28187 1 337 -6.88814 0.44120 1 338 -6.84704 0.37648 1 339 -6.81892 0.32985 1 340 -6.81218 0.31863 No gap Forces in eV/Ang: 0 O -0.00091 0.01723 -0.32189 1 O -0.00031 -0.00385 0.47220 2 O -0.45126 -0.00021 -0.65596 3 O 0.45096 -0.00016 -0.65633 4 O 0.00200 -0.02220 0.02033 5 O 0.00309 0.06550 0.49619 6 O -0.01339 0.00991 -0.08203 7 O 0.01343 0.00948 -0.08087 8 O -0.00856 -0.03659 -0.04179 9 O 0.01095 0.02305 -0.01343 10 O 0.00450 0.00489 -0.01521 11 O 0.00235 0.00966 -0.01106 12 O -0.01846 0.01145 0.01796 13 O -0.01051 0.00663 0.07415 14 O -0.00077 -0.00743 -0.31920 15 O 0.00010 -0.00022 0.47940 16 O -0.45052 -0.00147 -0.65568 17 O 0.45110 -0.00128 -0.65569 18 O 0.00412 0.00637 -0.02264 19 O 0.00144 -0.03238 0.48953 20 O -0.02596 -0.00378 -0.07593 21 O 0.02469 -0.00245 -0.07605 22 O -0.00456 0.07188 -0.14938 23 O -0.01849 -0.02938 -0.01132 24 O 0.01120 0.01156 0.01531 25 O -0.00735 0.01711 0.00462 26 O -0.00493 -0.03165 0.04250 27 O -0.05960 0.00903 -0.00888 28 O -0.01352 0.03566 0.04659 29 O 0.00076 0.00227 -0.33516 30 O -0.00033 0.00074 0.47335 31 O -0.45100 0.00198 -0.65766 32 O 0.45146 0.00175 -0.65756 33 O -0.00043 0.00254 0.00414 34 O -0.00632 0.03618 0.50546 35 O -0.01748 0.00289 -0.07932 36 O 0.01629 0.00192 -0.07909 37 O -0.01340 0.00868 -0.05371 38 O -0.00828 -0.01502 -0.00174 39 O 0.04062 0.00330 -0.01561 40 O -0.04532 0.00334 -0.02546 41 O 0.04623 0.01576 0.05803 42 O -0.01360 0.01418 -0.00010 43 O -0.01046 -0.04253 0.02729 44 O 0.00024 -0.00073 1.43342 45 O 0.00049 -0.00241 1.42222 46 O -0.00020 0.00094 1.42883 47 Ru 0.00014 -0.00237 1.63802 48 Ru 0.00003 0.01055 -2.40066 49 Ru 0.00202 0.01927 0.23623 50 Ru -0.00666 -0.00503 -0.26268 51 Ru 0.00583 -0.03783 -0.01921 52 Ru -0.00292 0.00961 0.04080 53 Ti -0.00285 0.04634 -0.01070 54 Ru 0.01852 0.01302 -0.04339 55 Ru 0.00016 0.00209 1.63547 56 Ru -0.00057 -0.00152 -2.39681 57 Ru 0.00052 -0.01305 0.28477 58 Ru 0.00403 0.01065 -0.28469 59 Ru 0.00946 -0.00103 0.00929 60 Ru -0.00108 0.00173 0.02397 61 Ru -0.03956 0.01488 -0.02883 62 Ru -0.00148 0.00078 1.64685 63 Ru -0.00013 -0.00849 -2.40366 64 Ru 0.00173 0.01589 0.21071 65 Ru 0.00357 -0.02281 -0.29114 66 Ru 0.00727 -0.01940 0.01827 67 Ru 0.00004 -0.00770 0.01035 68 Ru -0.00927 -0.17516 -0.00814 69 O -0.03061 -0.04172 0.02335 70 O 0.00946 -0.00591 -0.00221 71 O 0.00406 0.02977 0.00754 72 O 0.02946 -0.00000 0.02412 73 Ti 0.02688 0.05701 -0.00735 74 Ti -0.02317 0.02554 -0.02018 75 H 0.02535 -0.02418 -0.08490 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197412 0.009084 20.151663 ( 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 -0.003579 0.004439 23.422697 ( 0.0000, 0.0000, 0.0000) 9 O 3.201973 -0.004376 22.618002 ( 0.0000, 0.0000, 0.0000) 10 O 1.228795 1.559879 21.440048 ( 0.0000, 0.0000, 0.0000) 11 O 5.164626 1.559513 21.437422 ( 0.0000, 0.0000, 0.0000) 12 O 0.023227 0.016666 25.830466 ( 0.0000, 0.0000, 0.0000) 13 O 4.481352 1.551594 24.749321 ( 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 3.197226 3.108074 20.157044 ( 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 -0.002740 3.111350 23.428044 ( 0.0000, 0.0000, 0.0000) 23 O 3.202740 3.121256 22.589145 ( 0.0000, 0.0000, 0.0000) 24 O 1.234997 4.668268 21.415820 ( 0.0000, 0.0000, 0.0000) 25 O 5.159811 4.668645 21.416461 ( 0.0000, 0.0000, 0.0000) 26 O 0.025360 3.095603 25.830475 ( 0.0000, 0.0000, 0.0000) 27 O 4.505958 4.703606 24.817931 ( 0.0000, 0.0000, 0.0000) 28 O 1.915774 4.692161 24.726726 ( 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 3.197841 6.219862 20.149321 ( 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 -0.000971 6.215301 23.396609 ( 0.0000, 0.0000, 0.0000) 38 O 3.202068 6.222761 22.599037 ( 0.0000, 0.0000, 0.0000) 39 O 1.236511 7.779713 21.423643 ( 0.0000, 0.0000, 0.0000) 40 O 5.158947 7.779377 21.424616 ( 0.0000, 0.0000, 0.0000) 41 O 0.010602 6.223799 26.078748 ( 0.0000, 0.0000, 0.0000) 42 O 4.504235 7.722223 24.805954 ( 0.0000, 0.0000, 0.0000) 43 O 1.910609 7.736420 24.721921 ( 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 -0.001307 0.001013 21.441497 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196373 1.551843 21.453632 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.209221 -0.003903 25.113633 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015964 1.557791 24.769849 ( 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 -0.001699 3.117671 21.442151 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197164 4.672948 21.444416 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.013053 4.654240 24.723585 ( 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 -0.000014 6.222464 21.438640 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197250 7.777258 21.449213 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.009686 7.788611 24.719283 ( 0.0000, 0.0000, 0.0000) 69 O 2.892252 6.228251 26.810043 ( 0.0000, 0.0000, 0.0000) 70 O 3.187021 3.126085 26.771156 ( 0.0000, 0.0000, 0.0000) 71 O 3.185912 -0.035078 26.758140 ( 0.0000, 0.0000, 0.0000) 72 O 1.939435 1.551073 24.733662 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.183063 6.209192 25.179434 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.212476 3.099380 25.128863 ( 0.0000, 0.0000, 0.0000) 75 H 0.743936 6.232903 26.739828 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 01:42:30 -3.33 +inf -545.528022 3 1 iter: 2 01:43:30 -3.17 -2.91 -547.935893 3 1 iter: 3 01:44:29 -3.35 -1.87 -545.521694 3 1 iter: 4 01:45:29 -4.14 -3.09 -545.496081 3 1 iter: 5 01:46:28 -4.71 -3.58 -545.497909 3 1 iter: 6 01:47:27 -5.11 -3.74 -545.496048 3 1 iter: 7 01:48:27 -5.26 -3.90 -545.497961 2 1 iter: 8 01:49:26 -5.81 -3.85 -545.494237 2 1 iter: 9 01:50:26 -5.93 -3.52 -545.496761 2 1 iter: 10 01:51:25 -6.11 -4.12 -545.496501 2 1 iter: 11 01:52:25 -6.31 -4.05 -545.498063 2 1 iter: 12 01:53:24 -6.22 -4.02 -545.496235 2 1 iter: 13 01:54:24 -6.27 -4.39 -545.496663 2 1 iter: 14 01:55:24 -6.55 -4.41 -545.496550 2 1 iter: 15 01:56:23 -6.81 -4.55 -545.495653 2 1 iter: 16 01:57:23 -7.22 -4.17 -545.496235 2 1 iter: 17 01:58:22 -7.57 -4.68 -545.496499 2 1 Converged after 17 iterations. Dipole moment: (-65.145713, -46.887714, -0.748559) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.562311 Potential: -606.914444 External: +0.000000 XC: -405.746011 Entropy (-ST): -1.830104 Local: +25.516697 -------------------------- Free energy: -546.411551 Extrapolated: -545.496499 Dipole-layer corrected work functions: 5.687017, 7.958080 eV Fermi level: -6.82255 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.97064 0.54314 0 338 -6.89681 0.45171 0 339 -6.82396 0.33568 0 340 -6.79141 0.28185 1 337 -6.88985 0.44146 1 338 -6.84859 0.37649 1 339 -6.82069 0.33024 1 340 -6.81377 0.31871 No gap Forces in eV/Ang: 0 O -0.00085 0.01637 -0.32033 1 O -0.00029 -0.00394 0.47404 2 O -0.45089 -0.00027 -0.65570 3 O 0.45058 -0.00022 -0.65606 4 O 0.00155 -0.01485 0.01634 5 O 0.00359 0.06274 0.49347 6 O -0.01343 0.00872 -0.08129 7 O 0.01350 0.00834 -0.07989 8 O -0.00452 -0.04247 0.00161 9 O 0.00853 0.01555 -0.00053 10 O -0.00605 0.00055 -0.02400 11 O 0.01029 0.00533 -0.02150 12 O -0.01495 0.00380 -0.02725 13 O -0.00241 0.01397 0.06633 14 O -0.00075 -0.00719 -0.31789 15 O 0.00002 -0.00023 0.48059 16 O -0.45020 -0.00155 -0.65544 17 O 0.45074 -0.00137 -0.65542 18 O 0.00322 0.00504 -0.00839 19 O 0.00212 -0.03504 0.49117 20 O -0.02565 -0.00330 -0.07606 21 O 0.02430 -0.00201 -0.07591 22 O -0.00385 0.05147 -0.07942 23 O -0.01709 -0.02379 0.00411 24 O 0.00906 0.00550 0.01283 25 O -0.00443 0.00813 0.00214 26 O -0.00581 -0.00195 0.00756 27 O -0.06109 0.02073 -0.01107 28 O 0.00442 0.04608 0.04239 29 O 0.00079 0.00121 -0.33382 30 O -0.00032 0.00086 0.47459 31 O -0.45071 0.00207 -0.65739 32 O 0.45119 0.00185 -0.65731 33 O -0.00081 -0.00120 0.00497 34 O -0.00548 0.03546 0.51010 35 O -0.01719 0.00311 -0.07955 36 O 0.01593 0.00213 -0.07912 37 O -0.01196 0.00671 -0.02938 38 O -0.01085 -0.01404 0.00996 39 O 0.02430 -0.00691 -0.02031 40 O -0.02460 -0.00741 -0.03198 41 O 0.01703 -0.01406 0.04554 42 O -0.01946 0.00555 0.00230 43 O -0.00466 -0.04617 0.02948 44 O 0.00027 -0.00084 1.43534 45 O 0.00045 -0.00253 1.42423 46 O -0.00021 0.00128 1.43106 47 Ru 0.00016 -0.00234 1.63877 48 Ru 0.00009 0.01082 -2.39887 49 Ru 0.00188 0.01895 0.24137 50 Ru -0.00692 -0.00351 -0.26355 51 Ru 0.00294 -0.01779 -0.00632 52 Ru 0.00046 0.00739 0.01940 53 Ti 0.00003 0.03339 -0.00398 54 Ru 0.00882 -0.06723 -0.04561 55 Ru 0.00019 0.00216 1.63630 56 Ru -0.00049 -0.00203 -2.39504 57 Ru 0.00079 -0.01399 0.28265 58 Ru 0.00381 0.01194 -0.28472 59 Ru 0.00728 0.00758 -0.00801 60 Ru 0.00051 0.00276 0.01153 61 Ru -0.03577 -0.05390 -0.05024 62 Ru -0.00148 0.00059 1.64772 63 Ru -0.00019 -0.00818 -2.40137 64 Ru 0.00171 0.01613 0.21225 65 Ru 0.00345 -0.02407 -0.29092 66 Ru 0.00423 0.00886 -0.02920 67 Ru -0.00011 -0.00877 0.01068 68 Ru -0.00967 -0.00692 -0.02435 69 O -0.01878 -0.05289 -0.00581 70 O 0.00744 -0.00547 -0.00675 71 O 0.00480 0.01684 0.00643 72 O 0.02292 0.00714 0.01493 73 Ti 0.02012 0.04712 0.02632 74 Ti -0.01956 0.02655 -0.00915 75 H 0.07360 -0.01636 -0.03147 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197419 0.008153 20.152516 ( 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 -0.004194 0.004262 23.418653 ( 0.0000, 0.0000, 0.0000) 9 O 3.202534 -0.004259 22.618845 ( 0.0000, 0.0000, 0.0000) 10 O 1.229347 1.559358 21.438606 ( 0.0000, 0.0000, 0.0000) 11 O 5.164656 1.559024 21.435887 ( 0.0000, 0.0000, 0.0000) 12 O 0.022002 0.015172 25.830272 ( 0.0000, 0.0000, 0.0000) 13 O 4.481470 1.553054 24.752683 ( 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 3.197401 3.107350 20.156730 ( 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 -0.003020 3.112834 23.424553 ( 0.0000, 0.0000, 0.0000) 23 O 3.202665 3.120291 22.588151 ( 0.0000, 0.0000, 0.0000) 24 O 1.235176 4.667983 21.415035 ( 0.0000, 0.0000, 0.0000) 25 O 5.160030 4.668483 21.415366 ( 0.0000, 0.0000, 0.0000) 26 O 0.024691 3.094521 25.830697 ( 0.0000, 0.0000, 0.0000) 27 O 4.503057 4.703917 24.814733 ( 0.0000, 0.0000, 0.0000) 28 O 1.912283 4.696171 24.731651 ( 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 3.197896 6.219251 20.149517 ( 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 -0.002360 6.217368 23.393242 ( 0.0000, 0.0000, 0.0000) 38 O 3.202187 6.221881 22.599496 ( 0.0000, 0.0000, 0.0000) 39 O 1.237626 7.779819 21.422070 ( 0.0000, 0.0000, 0.0000) 40 O 5.157894 7.779670 21.422563 ( 0.0000, 0.0000, 0.0000) 41 O 0.006772 6.223435 26.078108 ( 0.0000, 0.0000, 0.0000) 42 O 4.503062 7.724205 24.802673 ( 0.0000, 0.0000, 0.0000) 43 O 1.910050 7.735853 24.722054 ( 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 -0.001064 0.000256 21.439180 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196610 1.551050 21.454365 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.208627 -0.002014 25.111550 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015636 1.556823 24.768949 ( 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 -0.001352 3.117108 21.441550 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197364 4.672603 21.444678 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.010070 4.654266 24.722569 ( 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 0.000169 6.222257 21.438343 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197376 7.776686 21.449655 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.008777 7.786175 24.716590 ( 0.0000, 0.0000, 0.0000) 69 O 2.903039 6.226502 26.810483 ( 0.0000, 0.0000, 0.0000) 70 O 3.187836 3.123373 26.771050 ( 0.0000, 0.0000, 0.0000) 71 O 3.186353 -0.029564 26.756518 ( 0.0000, 0.0000, 0.0000) 72 O 1.939141 1.552053 24.733924 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.184479 6.212612 25.178196 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.210247 3.100712 25.128814 ( 0.0000, 0.0000, 0.0000) 75 H 0.749230 6.229769 26.727907 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:00:31 -2.96 +inf -545.501206 2 1 iter: 2 02:01:31 -2.95 -2.87 -548.511806 2 1 iter: 3 02:02:30 -3.14 -1.87 -545.525755 3 1 iter: 4 02:03:30 -3.78 -3.11 -545.505659 3 1 iter: 5 02:04:29 -4.45 -3.32 -545.504172 3 1 iter: 6 02:05:28 -4.71 -3.51 -545.499387 3 1 iter: 7 02:06:28 -5.06 -3.78 -545.498588 2 1 iter: 8 02:07:27 -5.29 -3.83 -545.499115 2 1 iter: 9 02:08:27 -5.32 -3.89 -545.496154 2 1 iter: 10 02:09:26 -5.59 -3.58 -545.498111 2 1 iter: 11 02:10:26 -5.76 -4.13 -545.501576 3 1 iter: 12 02:11:25 -6.16 -3.77 -545.498920 2 1 iter: 13 02:12:24 -6.49 -4.12 -545.498540 2 1 iter: 14 02:13:24 -6.77 -4.42 -545.498708 2 1 iter: 15 02:14:23 -6.85 -4.35 -545.498118 2 1 iter: 16 02:15:23 -7.27 -4.51 -545.498401 2 1 iter: 17 02:16:22 -7.24 -4.59 -545.498676 2 1 iter: 18 02:17:22 -7.16 -4.62 -545.498014 2 1 iter: 19 02:18:21 -7.34 -4.62 -545.498161 2 1 iter: 20 02:19:21 -7.63 -4.73 -545.498349 2 1 Converged after 20 iterations. Dipole moment: (-64.575566, -47.248556, -0.751885) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.709973 Potential: -607.033300 External: +0.000000 XC: -405.763583 Entropy (-ST): -1.830358 Local: +25.503741 -------------------------- Free energy: -546.413528 Extrapolated: -545.498349 Dipole-layer corrected work functions: 5.687199, 7.968352 eV Fermi level: -6.82778 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.97516 0.54243 0 338 -6.90220 0.45194 0 339 -6.82913 0.33559 0 340 -6.79673 0.28199 1 337 -6.89553 0.44212 1 338 -6.85376 0.37640 1 339 -6.82611 0.33056 1 340 -6.81878 0.31836 No gap Forces in eV/Ang: 0 O -0.00079 0.01590 -0.32205 1 O -0.00020 -0.00398 0.47458 2 O -0.45104 -0.00032 -0.65611 3 O 0.45068 -0.00027 -0.65644 4 O 0.00194 -0.01130 0.00685 5 O 0.00448 0.06042 0.47617 6 O -0.01336 0.00759 -0.08126 7 O 0.01356 0.00738 -0.07977 8 O -0.00013 -0.04321 0.04361 9 O 0.00650 0.01181 0.00335 10 O -0.01622 0.00143 -0.01193 11 O 0.01431 0.00551 -0.01114 12 O -0.00520 0.01265 -0.05444 13 O 0.00236 0.01554 0.04807 14 O -0.00073 -0.00733 -0.31889 15 O -0.00010 -0.00010 0.47994 16 O -0.45031 -0.00155 -0.65588 17 O 0.45081 -0.00137 -0.65585 18 O 0.00175 0.00970 0.00031 19 O 0.00311 -0.03689 0.48151 20 O -0.02542 -0.00351 -0.07614 21 O 0.02412 -0.00228 -0.07580 22 O -0.00324 0.01696 -0.03047 23 O -0.01649 -0.02025 0.01634 24 O 0.00408 0.00390 0.01651 25 O 0.00014 0.00345 0.00631 26 O -0.00991 0.01089 -0.01963 27 O -0.05151 0.01782 -0.00851 28 O 0.00545 0.02544 0.02290 29 O 0.00083 0.00064 -0.33445 30 O -0.00035 0.00093 0.47457 31 O -0.45092 0.00210 -0.65786 32 O 0.45144 0.00189 -0.65779 33 O -0.00105 -0.00148 0.00461 34 O -0.00435 0.03429 0.50220 35 O -0.01736 0.00296 -0.07933 36 O 0.01618 0.00188 -0.07885 37 O -0.00168 -0.00485 -0.00844 38 O -0.00931 -0.01066 0.01464 39 O 0.01334 -0.01675 -0.01803 40 O -0.01122 -0.01855 -0.03026 41 O 0.03548 -0.02494 0.04141 42 O -0.01875 -0.00022 0.00456 43 O -0.00683 -0.04179 0.03370 44 O 0.00026 -0.00102 1.43413 45 O 0.00040 -0.00241 1.42277 46 O -0.00020 0.00176 1.42997 47 Ru 0.00020 -0.00242 1.63867 48 Ru 0.00020 0.01156 -2.40030 49 Ru 0.00169 0.01600 0.24740 50 Ru -0.00748 0.00120 -0.27030 51 Ru -0.00184 -0.00746 0.00747 52 Ru 0.00281 0.00272 -0.00271 53 Ti 0.00628 0.02903 0.01865 54 Ru -0.00539 -0.05423 -0.02681 55 Ru 0.00025 0.00217 1.63592 56 Ru -0.00038 -0.00262 -2.39688 57 Ru 0.00126 -0.01520 0.28492 58 Ru 0.00312 0.01295 -0.28824 59 Ru 0.00316 0.01695 -0.01821 60 Ru 0.00255 0.00392 -0.00489 61 Ru -0.01250 -0.06362 -0.05174 62 Ru -0.00144 0.00052 1.64752 63 Ru -0.00026 -0.00824 -2.40273 64 Ru 0.00206 0.01656 0.21504 65 Ru 0.00286 -0.02779 -0.29744 66 Ru -0.00095 0.01753 -0.05380 67 Ru 0.00302 -0.00363 -0.00354 68 Ru -0.00602 0.04274 -0.02524 69 O -0.02611 -0.04887 -0.00180 70 O -0.00012 -0.00749 -0.00804 71 O 0.00922 -0.01265 0.00509 72 O 0.01318 0.01061 0.00561 73 Ti 0.01276 0.02922 0.03049 74 Ti -0.01237 0.02273 0.00725 75 H 0.08295 -0.01024 0.00066 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197446 0.007454 20.153660 ( 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 -0.004866 0.003037 23.417647 ( 0.0000, 0.0000, 0.0000) 9 O 3.203156 -0.004038 22.619177 ( 0.0000, 0.0000, 0.0000) 10 O 1.229253 1.559085 21.438025 ( 0.0000, 0.0000, 0.0000) 11 O 5.165019 1.558857 21.435225 ( 0.0000, 0.0000, 0.0000) 12 O 0.021649 0.014083 25.826023 ( 0.0000, 0.0000, 0.0000) 13 O 4.481659 1.554391 24.756785 ( 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 3.197543 3.106873 20.156631 ( 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 -0.003432 3.113799 23.421909 ( 0.0000, 0.0000, 0.0000) 23 O 3.202364 3.119519 22.588236 ( 0.0000, 0.0000, 0.0000) 24 O 1.235457 4.667933 21.414928 ( 0.0000, 0.0000, 0.0000) 25 O 5.160044 4.668549 21.414876 ( 0.0000, 0.0000, 0.0000) 26 O 0.024601 3.094189 25.831184 ( 0.0000, 0.0000, 0.0000) 27 O 4.500579 4.705138 24.813748 ( 0.0000, 0.0000, 0.0000) 28 O 1.909886 4.699697 24.734565 ( 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 3.197912 6.218964 20.149710 ( 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 -0.003389 6.219712 23.390660 ( 0.0000, 0.0000, 0.0000) 38 O 3.202164 6.221114 22.600851 ( 0.0000, 0.0000, 0.0000) 39 O 1.238669 7.779764 21.420797 ( 0.0000, 0.0000, 0.0000) 40 O 5.156850 7.779679 21.420782 ( 0.0000, 0.0000, 0.0000) 41 O 0.005425 6.222479 26.082286 ( 0.0000, 0.0000, 0.0000) 42 O 4.502029 7.724396 24.802541 ( 0.0000, 0.0000, 0.0000) 43 O 1.909921 7.733917 24.722675 ( 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 -0.001009 -0.000587 21.438206 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196737 1.550870 21.455267 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.208698 -0.000478 25.111696 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015753 1.556815 24.767151 ( 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 -0.001125 3.117152 21.441048 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197511 4.672648 21.445100 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.008182 4.654269 24.722305 ( 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 0.000256 6.222396 21.437124 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197483 7.775927 21.450208 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.008370 7.782715 24.715296 ( 0.0000, 0.0000, 0.0000) 69 O 2.902537 6.223853 26.811637 ( 0.0000, 0.0000, 0.0000) 70 O 3.188184 3.122567 26.770673 ( 0.0000, 0.0000, 0.0000) 71 O 3.186643 -0.026768 26.756460 ( 0.0000, 0.0000, 0.0000) 72 O 1.939820 1.552919 24.734548 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.185014 6.215368 25.179330 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.208867 3.102039 25.128742 ( 0.0000, 0.0000, 0.0000) 75 H 0.755039 6.227387 26.723839 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:21:30 -3.24 +inf -545.505954 3 1 iter: 2 02:22:30 -3.90 -3.42 -545.552290 3 1 iter: 3 02:23:29 -4.25 -2.60 -545.522809 2 1 iter: 4 02:24:29 -4.88 -3.06 -545.502441 2 1 iter: 5 02:25:28 -5.10 -3.74 -545.500607 2 1 iter: 6 02:26:28 -5.42 -3.94 -545.500008 2 1 iter: 7 02:27:27 -5.71 -3.90 -545.499503 2 1 iter: 8 02:28:27 -5.87 -4.00 -545.501042 3 1 iter: 9 02:29:26 -5.90 -3.93 -545.501133 2 1 iter: 10 02:30:26 -6.08 -3.98 -545.498754 2 1 iter: 11 02:31:25 -6.34 -3.92 -545.501124 2 1 iter: 12 02:32:25 -6.60 -4.13 -545.500222 2 1 iter: 13 02:33:24 -6.80 -4.55 -545.500387 2 1 iter: 14 02:34:24 -6.96 -4.50 -545.500672 2 1 iter: 15 02:35:24 -7.29 -4.55 -545.500468 2 1 iter: 16 02:36:23 -7.43 -4.55 -545.500065 2 1 Converged after 16 iterations. Dipole moment: (-64.286507, -47.317352, -0.753417) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.653218 Potential: -606.982623 External: +0.000000 XC: -405.752692 Entropy (-ST): -1.829674 Local: +25.496868 -------------------------- Free energy: -546.414902 Extrapolated: -545.500065 Dipole-layer corrected work functions: 5.687838, 7.973640 eV Fermi level: -6.83074 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.97783 0.54213 0 338 -6.90511 0.45187 0 339 -6.83220 0.33576 0 340 -6.79980 0.28218 1 337 -6.89878 0.44255 1 338 -6.85697 0.37681 1 339 -6.82943 0.33116 1 340 -6.82131 0.31763 No gap Forces in eV/Ang: 0 O -0.00070 0.01572 -0.32170 1 O -0.00015 -0.00409 0.47504 2 O -0.45135 -0.00047 -0.65657 3 O 0.45097 -0.00042 -0.65689 4 O 0.00128 -0.00098 -0.00822 5 O 0.00535 0.05917 0.46393 6 O -0.01413 0.00569 -0.08190 7 O 0.01439 0.00572 -0.08001 8 O 0.00806 -0.03547 0.05443 9 O 0.00061 0.00328 0.00664 10 O -0.01908 -0.00130 -0.00101 11 O 0.01442 0.00396 -0.00104 12 O 0.00066 0.00253 -0.03610 13 O 0.00575 0.01962 -0.00271 14 O -0.00072 -0.00767 -0.31934 15 O -0.00019 -0.00017 0.48024 16 O -0.45058 -0.00154 -0.65654 17 O 0.45101 -0.00136 -0.65648 18 O -0.00025 0.01129 0.00805 19 O 0.00454 -0.03654 0.47504 20 O -0.02531 -0.00359 -0.07769 21 O 0.02386 -0.00250 -0.07678 22 O -0.00268 -0.00501 0.02803 23 O -0.01520 -0.00903 0.02451 24 O 0.00092 0.00468 0.01797 25 O 0.00338 -0.00032 0.00789 26 O -0.01327 0.02107 -0.05011 27 O -0.02487 0.00845 -0.00864 28 O 0.01805 -0.01134 -0.01339 29 O 0.00083 0.00061 -0.33513 30 O -0.00033 0.00105 0.47478 31 O -0.45124 0.00221 -0.65848 32 O 0.45177 0.00203 -0.65844 33 O -0.00203 -0.00186 0.00269 34 O -0.00256 0.03393 0.49217 35 O -0.01754 0.00359 -0.08089 36 O 0.01630 0.00245 -0.07994 37 O 0.00574 -0.04151 0.02069 38 O -0.00850 -0.00343 0.02052 39 O -0.00517 -0.02091 -0.01024 40 O 0.01134 -0.02497 -0.02311 41 O 0.00523 -0.01581 0.00256 42 O -0.01406 0.00721 0.01130 43 O -0.00671 -0.00478 0.03088 44 O 0.00034 -0.00116 1.43192 45 O 0.00031 -0.00251 1.42090 46 O -0.00024 0.00230 1.42868 47 Ru 0.00023 -0.00243 1.63783 48 Ru 0.00027 0.01147 -2.40386 49 Ru 0.00128 0.01515 0.25858 50 Ru -0.00767 0.00194 -0.27410 51 Ru -0.00133 0.00353 0.01150 52 Ru 0.00325 -0.00192 -0.02271 53 Ti -0.00154 0.00549 0.00735 54 Ru -0.00629 -0.04118 -0.03609 55 Ru 0.00028 0.00209 1.63519 56 Ru -0.00026 -0.00334 -2.40078 57 Ru 0.00141 -0.01582 0.28500 58 Ru 0.00286 0.01121 -0.29391 59 Ru 0.00044 0.01712 -0.03417 60 Ru 0.00137 -0.00039 -0.00855 61 Ru -0.01467 -0.05537 -0.04233 62 Ru -0.00140 0.00051 1.64693 63 Ru -0.00033 -0.00732 -2.40643 64 Ru 0.00192 0.01609 0.21560 65 Ru 0.00269 -0.02662 -0.30344 66 Ru -0.00107 0.02036 -0.06347 67 Ru 0.00070 -0.00552 -0.00134 68 Ru -0.00493 0.08792 -0.00237 69 O -0.03528 -0.02584 0.02064 70 O -0.00783 0.00438 0.00944 71 O 0.00558 -0.03718 0.01783 72 O -0.01343 0.01396 -0.02021 73 Ti 0.01046 0.01367 0.02914 74 Ti -0.01010 0.03391 -0.00607 75 H 0.08490 -0.00824 0.01428 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197492 0.007320 20.154320 ( 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 -0.005031 0.001145 23.419755 ( 0.0000, 0.0000, 0.0000) 9 O 3.203420 -0.003701 22.618980 ( 0.0000, 0.0000, 0.0000) 10 O 1.228581 1.559211 21.438044 ( 0.0000, 0.0000, 0.0000) 11 O 5.165586 1.559163 21.435273 ( 0.0000, 0.0000, 0.0000) 12 O 0.021880 0.013592 25.822620 ( 0.0000, 0.0000, 0.0000) 13 O 4.481852 1.554809 24.758884 ( 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 3.197593 3.107100 20.156740 ( 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 -0.003721 3.114534 23.421288 ( 0.0000, 0.0000, 0.0000) 23 O 3.201789 3.119135 22.589333 ( 0.0000, 0.0000, 0.0000) 24 O 1.235722 4.668324 21.415652 ( 0.0000, 0.0000, 0.0000) 25 O 5.159888 4.668943 21.415227 ( 0.0000, 0.0000, 0.0000) 26 O 0.024702 3.094603 25.830656 ( 0.0000, 0.0000, 0.0000) 27 O 4.499528 4.706273 24.814642 ( 0.0000, 0.0000, 0.0000) 28 O 1.910296 4.700486 24.734056 ( 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 3.197862 6.219038 20.149908 ( 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 -0.003461 6.219926 23.390572 ( 0.0000, 0.0000, 0.0000) 38 O 3.201825 6.220886 22.602178 ( 0.0000, 0.0000, 0.0000) 39 O 1.239006 7.779529 21.420274 ( 0.0000, 0.0000, 0.0000) 40 O 5.156528 7.779312 21.419853 ( 0.0000, 0.0000, 0.0000) 41 O 0.007047 6.221534 26.086651 ( 0.0000, 0.0000, 0.0000) 42 O 4.501676 7.723673 24.804675 ( 0.0000, 0.0000, 0.0000) 43 O 1.910148 7.732339 24.723775 ( 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 -0.001065 -0.001033 21.438838 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196739 1.551323 21.455599 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.209105 -0.000179 25.113032 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.016201 1.556527 24.764848 ( 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 -0.001054 3.117891 21.440529 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197517 4.672887 21.445589 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.007886 4.653480 24.722058 ( 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 0.000291 6.222887 21.435808 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197472 7.775420 21.450705 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.008546 7.781378 24.716511 ( 0.0000, 0.0000, 0.0000) 69 O 2.894183 6.222034 26.812701 ( 0.0000, 0.0000, 0.0000) 70 O 3.188008 3.123704 26.770541 ( 0.0000, 0.0000, 0.0000) 71 O 3.186610 -0.027971 26.757800 ( 0.0000, 0.0000, 0.0000) 72 O 1.940446 1.553076 24.734968 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.184999 6.216335 25.181508 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.208797 3.103148 25.128296 ( 0.0000, 0.0000, 0.0000) 75 H 0.758078 6.227291 26.727881 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:38:33 -3.31 +inf -545.853017 2 1 iter: 2 02:39:33 -2.07 -2.35 -575.137357 4 1 iter: 3 02:40:32 -2.32 -1.45 -545.614607 4 1 iter: 4 02:41:32 -2.87 -2.48 -545.526506 3 1 iter: 5 02:42:31 -3.69 -3.00 -545.500410 3 1 iter: 6 02:43:31 -4.00 -3.10 -545.502006 3 1 iter: 7 02:44:30 -4.41 -3.63 -545.502565 2 1 iter: 8 02:45:29 -4.95 -3.88 -545.500059 2 1 iter: 9 02:46:29 -5.16 -3.57 -545.502353 2 1 iter: 10 02:47:28 -5.54 -4.06 -545.503083 2 1 iter: 11 02:48:27 -5.91 -4.03 -545.500940 3 1 iter: 12 02:49:27 -6.05 -4.09 -545.501688 2 1 iter: 13 02:50:26 -6.27 -4.31 -545.501712 2 1 iter: 14 02:51:26 -6.40 -4.46 -545.500177 2 1 iter: 15 02:52:25 -6.53 -3.83 -545.502049 2 1 iter: 16 02:53:25 -6.80 -4.32 -545.502179 2 1 iter: 17 02:54:24 -7.26 -4.51 -545.501639 2 1 iter: 18 02:55:24 -7.36 -4.68 -545.501729 2 1 iter: 19 02:56:24 -7.51 -4.79 -545.501872 2 1 Converged after 19 iterations. Dipole moment: (-64.373340, -47.028930, -0.754836) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.343879 Potential: -606.730182 External: +0.000000 XC: -405.698516 Entropy (-ST): -1.828252 Local: +25.497073 -------------------------- Free energy: -546.415998 Extrapolated: -545.501872 Dipole-layer corrected work functions: 5.686745, 7.976852 eV Fermi level: -6.83180 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.97905 0.54229 0 338 -6.90656 0.45243 0 339 -6.83364 0.33640 0 340 -6.80077 0.28204 1 337 -6.90024 0.44314 1 338 -6.85844 0.37747 1 339 -6.83077 0.33162 1 340 -6.82253 0.31789 No gap Forces in eV/Ang: 0 O -0.00065 0.01611 -0.32104 1 O -0.00013 -0.00402 0.47551 2 O -0.45178 -0.00032 -0.65561 3 O 0.45139 -0.00029 -0.65595 4 O 0.00069 -0.00114 -0.00914 5 O 0.00530 0.05942 0.47037 6 O -0.01465 0.00572 -0.08078 7 O 0.01512 0.00580 -0.07876 8 O 0.00757 -0.02180 0.00556 9 O -0.00001 -0.00130 0.00548 10 O -0.01017 -0.00299 0.00357 11 O 0.00760 0.00137 0.00284 12 O 0.00007 0.00784 0.01207 13 O 0.00394 0.01638 -0.00913 14 O -0.00071 -0.00819 -0.31871 15 O -0.00025 0.00016 0.47977 16 O -0.45095 -0.00145 -0.65573 17 O 0.45136 -0.00127 -0.65566 18 O -0.00093 0.00808 0.00934 19 O 0.00508 -0.03338 0.47248 20 O -0.02493 -0.00340 -0.07680 21 O 0.02350 -0.00240 -0.07586 22 O -0.00551 -0.01775 0.02458 23 O -0.00900 -0.00320 0.01597 24 O 0.00089 0.00506 0.00830 25 O 0.00170 0.00021 0.00205 26 O -0.01289 0.00391 -0.04756 27 O -0.00399 0.00245 -0.01468 28 O -0.01129 -0.01685 -0.00640 29 O 0.00083 0.00134 -0.33460 30 O -0.00029 0.00085 0.47524 31 O -0.45165 0.00200 -0.65754 32 O 0.45217 0.00182 -0.65753 33 O -0.00153 -0.00252 0.00386 34 O -0.00204 0.03255 0.48719 35 O -0.01784 0.00368 -0.07995 36 O 0.01669 0.00259 -0.07893 37 O 0.00198 -0.02455 0.00995 38 O -0.00153 -0.00185 0.02476 39 O -0.00674 -0.01386 -0.00720 40 O 0.01079 -0.01749 -0.01768 41 O 0.01459 -0.01123 -0.03808 42 O -0.01451 0.00596 0.01220 43 O -0.00537 0.00929 0.02316 44 O 0.00042 -0.00129 1.43740 45 O 0.00029 -0.00222 1.42690 46 O -0.00025 0.00216 1.43482 47 Ru 0.00024 -0.00257 1.63926 48 Ru 0.00028 0.01115 -2.39820 49 Ru 0.00121 0.01343 0.26556 50 Ru -0.00785 0.00070 -0.27039 51 Ru -0.00253 0.00681 0.00259 52 Ru 0.00263 -0.00365 -0.02062 53 Ti -0.00095 0.00747 0.01674 54 Ru -0.01408 -0.02434 -0.00146 55 Ru 0.00028 0.00241 1.63677 56 Ru -0.00019 -0.00342 -2.39580 57 Ru 0.00167 -0.01406 0.28948 58 Ru 0.00268 0.00965 -0.29467 59 Ru -0.00122 0.01153 -0.03016 60 Ru 0.00235 -0.00209 0.00286 61 Ru 0.00903 -0.00222 0.00013 62 Ru -0.00138 0.00036 1.64881 63 Ru -0.00037 -0.00699 -2.40099 64 Ru 0.00186 0.01513 0.21956 65 Ru 0.00254 -0.02453 -0.30207 66 Ru -0.00206 0.00847 -0.03544 67 Ru 0.00285 -0.00370 -0.00141 68 Ru -0.00038 0.04226 0.00851 69 O 0.00268 -0.02728 0.03645 70 O -0.00441 -0.00134 0.00109 71 O 0.00536 -0.02322 0.01050 72 O -0.01685 0.01449 -0.02359 73 Ti -0.00082 0.00239 0.03143 74 Ti -0.00670 0.02190 0.01133 75 H 0.06746 -0.01152 -0.01176 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197551 0.006956 20.154536 ( 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 -0.004932 -0.000258 23.419690 ( 0.0000, 0.0000, 0.0000) 9 O 3.203605 -0.003388 22.619269 ( 0.0000, 0.0000, 0.0000) 10 O 1.228175 1.559232 21.437348 ( 0.0000, 0.0000, 0.0000) 11 O 5.166040 1.559369 21.434611 ( 0.0000, 0.0000, 0.0000) 12 O 0.021385 0.013475 25.823349 ( 0.0000, 0.0000, 0.0000) 13 O 4.481959 1.555321 24.760167 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.197654 3.107438 20.156858 ( 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 -0.003951 3.115157 23.420266 ( 0.0000, 0.0000, 0.0000) 23 O 3.201180 3.118467 22.589988 ( 0.0000, 0.0000, 0.0000) 24 O 1.235890 4.668713 21.416124 ( 0.0000, 0.0000, 0.0000) 25 O 5.159947 4.669254 21.415278 ( 0.0000, 0.0000, 0.0000) 26 O 0.024025 3.094221 25.828474 ( 0.0000, 0.0000, 0.0000) 27 O 4.498160 4.706740 24.813480 ( 0.0000, 0.0000, 0.0000) 28 O 1.909765 4.701214 24.734842 ( 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 3.197817 6.218819 20.150220 ( 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 -0.003629 6.219280 23.390281 ( 0.0000, 0.0000, 0.0000) 38 O 3.201523 6.220587 22.603137 ( 0.0000, 0.0000, 0.0000) 39 O 1.239317 7.779140 21.419388 ( 0.0000, 0.0000, 0.0000) 40 O 5.156339 7.778815 21.418408 ( 0.0000, 0.0000, 0.0000) 41 O 0.007911 6.220769 26.086891 ( 0.0000, 0.0000, 0.0000) 42 O 4.501179 7.724454 24.804374 ( 0.0000, 0.0000, 0.0000) 43 O 1.909756 7.731820 24.725084 ( 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 -0.001061 -0.001194 21.438490 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196888 1.551271 21.455347 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.209089 0.000635 25.113156 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015892 1.554659 24.763858 ( 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 -0.000921 3.118536 21.439353 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197631 4.672822 21.445939 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.007393 4.652331 24.720725 ( 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 0.000320 6.223360 21.434604 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197574 7.775156 21.450887 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.008446 7.781950 24.716577 ( 0.0000, 0.0000, 0.0000) 69 O 2.894894 6.220559 26.813427 ( 0.0000, 0.0000, 0.0000) 70 O 3.188132 3.123213 26.770510 ( 0.0000, 0.0000, 0.0000) 71 O 3.186842 -0.027851 26.757962 ( 0.0000, 0.0000, 0.0000) 72 O 1.940114 1.553360 24.734861 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.185798 6.217653 25.182109 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.208106 3.104389 25.128325 ( 0.0000, 0.0000, 0.0000) 75 H 0.761400 6.226912 26.726564 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 02:58:34 -3.67 +inf -545.557569 3 1 iter: 2 02:59:34 -2.53 -2.58 -555.486495 3 1 iter: 3 03:00:34 -2.73 -1.60 -545.617819 3 1 iter: 4 03:01:34 -3.36 -2.66 -545.513140 3 1 iter: 5 03:02:33 -3.86 -3.41 -545.502668 3 1 iter: 6 03:03:33 -4.44 -3.67 -545.502922 3 1 iter: 7 03:04:32 -5.01 -3.89 -545.503731 2 1 iter: 8 03:05:32 -5.39 -3.96 -545.505018 2 1 iter: 9 03:06:31 -5.70 -3.78 -545.502938 2 1 iter: 10 03:07:30 -6.07 -4.10 -545.502748 2 1 iter: 11 03:08:30 -6.32 -4.24 -545.503417 2 1 iter: 12 03:09:29 -6.27 -4.07 -545.501405 2 1 iter: 13 03:10:28 -6.61 -4.23 -545.501723 2 1 iter: 14 03:11:28 -6.79 -4.20 -545.501423 2 1 iter: 15 03:12:27 -7.06 -4.36 -545.502105 2 1 iter: 16 03:13:27 -7.13 -4.74 -545.502162 2 1 iter: 17 03:14:26 -7.44 -4.92 -545.502144 2 1 Converged after 17 iterations. Dipole moment: (-64.311507, -46.947984, -0.755651) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.379694 Potential: -606.769388 External: +0.000000 XC: -405.693001 Entropy (-ST): -1.828968 Local: +25.495034 -------------------------- Free energy: -546.416628 Extrapolated: -545.502144 Dipole-layer corrected work functions: 5.687117, 7.979696 eV Fermi level: -6.83341 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.98045 0.54208 0 338 -6.90830 0.45263 0 339 -6.83559 0.33697 0 340 -6.80223 0.28180 1 337 -6.90194 0.44329 1 338 -6.86028 0.37785 1 339 -6.83224 0.33139 1 340 -6.82401 0.31768 No gap Forces in eV/Ang: 0 O -0.00062 0.01622 -0.32039 1 O -0.00008 -0.00342 0.47608 2 O -0.45166 -0.00011 -0.65540 3 O 0.45125 -0.00009 -0.65574 4 O 0.00044 0.00149 -0.01221 5 O 0.00536 0.05981 0.46548 6 O -0.01527 0.00577 -0.07951 7 O 0.01587 0.00594 -0.07741 8 O 0.00600 -0.00682 0.00725 9 O -0.00103 -0.00480 -0.00373 10 O -0.00384 -0.00163 0.00834 11 O 0.00112 0.00245 0.00690 12 O 0.00238 0.00532 0.00643 13 O -0.00357 0.00984 -0.01482 14 O -0.00071 -0.00802 -0.31845 15 O -0.00027 -0.00010 0.48028 16 O -0.45083 -0.00170 -0.65554 17 O 0.45123 -0.00151 -0.65547 18 O -0.00135 0.00452 0.00687 19 O 0.00571 -0.03030 0.46535 20 O -0.02501 -0.00350 -0.07668 21 O 0.02364 -0.00266 -0.07574 22 O -0.00741 -0.02747 0.02130 23 O -0.00595 -0.00104 0.00619 24 O 0.00267 0.00483 0.00181 25 O -0.00135 -0.00008 -0.00339 26 O -0.01704 0.00355 -0.04010 27 O 0.00344 -0.00086 -0.00964 28 O -0.01043 -0.02138 -0.01018 29 O 0.00085 0.00182 -0.33460 30 O -0.00024 0.00066 0.47665 31 O -0.45155 0.00206 -0.65736 32 O 0.45205 0.00189 -0.65735 33 O -0.00103 -0.00253 0.00229 34 O -0.00148 0.03165 0.48156 35 O -0.01821 0.00352 -0.07946 36 O 0.01718 0.00250 -0.07840 37 O 0.00179 -0.01523 0.00612 38 O -0.00011 -0.00006 0.01991 39 O -0.00777 -0.00987 -0.00467 40 O 0.01070 -0.01396 -0.01281 41 O 0.01849 -0.00451 -0.02664 42 O -0.01138 0.00856 0.01760 43 O -0.00467 0.01674 0.02179 44 O 0.00044 -0.00084 1.43330 45 O 0.00023 -0.00237 1.42256 46 O -0.00025 0.00193 1.43083 47 Ru 0.00026 -0.00207 1.63877 48 Ru 0.00033 0.01146 -2.39902 49 Ru 0.00098 0.01214 0.26503 50 Ru -0.00800 -0.00089 -0.27324 51 Ru -0.00089 0.00506 -0.00684 52 Ru 0.00050 -0.00456 -0.01625 53 Ti -0.00322 0.00570 0.02056 54 Ru -0.01216 0.00976 0.00011 55 Ru 0.00028 0.00219 1.63632 56 Ru -0.00014 -0.00423 -2.39647 57 Ru 0.00174 -0.01283 0.28882 58 Ru 0.00250 0.00839 -0.29959 59 Ru -0.00140 -0.00057 -0.01622 60 Ru 0.00064 -0.00202 0.00810 61 Ru 0.01180 0.02500 0.01177 62 Ru -0.00135 0.00012 1.64848 63 Ru -0.00039 -0.00652 -2.40128 64 Ru 0.00165 0.01433 0.22106 65 Ru 0.00236 -0.02229 -0.30566 66 Ru -0.00023 -0.00356 -0.01628 67 Ru 0.00190 -0.00270 -0.00327 68 Ru 0.00083 0.00411 0.01282 69 O -0.01155 -0.02285 0.03952 70 O -0.00656 -0.00017 0.00378 71 O 0.00496 -0.02428 0.00782 72 O -0.01711 0.01142 -0.02254 73 Ti -0.01475 -0.00781 0.02606 74 Ti -0.00419 0.01559 0.00890 75 H 0.04147 -0.01464 -0.03539 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197640 0.006367 20.154902 ( 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 -0.005030 -0.003254 23.420560 ( 0.0000, 0.0000, 0.0000) 9 O 3.204080 -0.003054 22.619405 ( 0.0000, 0.0000, 0.0000) 10 O 1.227253 1.558842 21.437417 ( 0.0000, 0.0000, 0.0000) 11 O 5.166921 1.559386 21.434602 ( 0.0000, 0.0000, 0.0000) 12 O 0.021160 0.012469 25.820014 ( 0.0000, 0.0000, 0.0000) 13 O 4.482523 1.557287 24.762924 ( 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 3.197711 3.107741 20.157132 ( 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 -0.004664 3.115709 23.419630 ( 0.0000, 0.0000, 0.0000) 23 O 3.200147 3.117475 22.591076 ( 0.0000, 0.0000, 0.0000) 24 O 1.236337 4.669140 21.416816 ( 0.0000, 0.0000, 0.0000) 25 O 5.159851 4.669486 21.415166 ( 0.0000, 0.0000, 0.0000) 26 O 0.023100 3.094652 25.826521 ( 0.0000, 0.0000, 0.0000) 27 O 4.495745 4.707682 24.812437 ( 0.0000, 0.0000, 0.0000) 28 O 1.908027 4.702150 24.736091 ( 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 3.197713 6.218550 20.150638 ( 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 -0.004109 6.219135 23.388917 ( 0.0000, 0.0000, 0.0000) 38 O 3.201199 6.219906 22.605466 ( 0.0000, 0.0000, 0.0000) 39 O 1.239728 7.778192 21.418025 ( 0.0000, 0.0000, 0.0000) 40 O 5.156163 7.777608 21.415933 ( 0.0000, 0.0000, 0.0000) 41 O 0.008847 6.219207 26.088355 ( 0.0000, 0.0000, 0.0000) 42 O 4.499392 7.725183 24.805736 ( 0.0000, 0.0000, 0.0000) 43 O 1.909590 7.730935 24.727436 ( 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 -0.001124 -0.001843 21.438447 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197078 1.551091 21.454776 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.209084 0.002160 25.114450 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015390 1.554264 24.761224 ( 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 -0.000805 3.119258 21.437438 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197785 4.672763 21.446570 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.006234 4.652000 24.720035 ( 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 0.000356 6.223712 21.432045 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197759 7.774363 21.451244 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.008009 7.781456 24.716997 ( 0.0000, 0.0000, 0.0000) 69 O 2.892003 6.216837 26.816835 ( 0.0000, 0.0000, 0.0000) 70 O 3.188002 3.123049 26.770535 ( 0.0000, 0.0000, 0.0000) 71 O 3.187314 -0.027918 26.758964 ( 0.0000, 0.0000, 0.0000) 72 O 1.939434 1.554841 24.733953 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.185777 6.219929 25.185274 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.206743 3.107169 25.128414 ( 0.0000, 0.0000, 0.0000) 75 H 0.769169 6.224460 26.722362 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:16:36 -3.24 +inf -545.525559 3 1 iter: 2 03:17:35 -3.39 -3.12 -546.453698 3 1 iter: 3 03:18:35 -3.62 -2.05 -545.504716 3 1 iter: 4 03:19:35 -4.23 -3.31 -545.506312 3 1 iter: 5 03:20:34 -4.81 -3.54 -545.503621 3 1 iter: 6 03:21:34 -5.02 -3.82 -545.504660 2 1 iter: 7 03:22:34 -5.48 -3.77 -545.503863 2 1 iter: 8 03:23:33 -5.76 -3.92 -545.502773 2 1 iter: 9 03:24:33 -5.89 -4.08 -545.506068 2 1 iter: 10 03:25:32 -5.91 -3.66 -545.501720 2 1 iter: 11 03:26:31 -6.17 -4.01 -545.502779 2 1 iter: 12 03:27:31 -6.32 -4.08 -545.501804 2 1 iter: 13 03:28:30 -6.56 -4.08 -545.502661 2 1 iter: 14 03:29:29 -6.80 -4.47 -545.502593 2 1 iter: 15 03:30:29 -7.06 -4.47 -545.503096 2 1 iter: 16 03:31:28 -7.59 -4.65 -545.502820 2 1 Converged after 16 iterations. Dipole moment: (-64.144278, -46.643174, -0.757730) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.249433 Potential: -606.670274 External: +0.000000 XC: -405.660152 Entropy (-ST): -1.828714 Local: +25.492531 -------------------------- Free energy: -546.417177 Extrapolated: -545.502820 Dipole-layer corrected work functions: 5.687258, 7.986145 eV Fermi level: -6.83670 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.98371 0.54204 0 338 -6.91187 0.45302 0 339 -6.83939 0.33782 0 340 -6.80540 0.28159 1 337 -6.90553 0.44373 1 338 -6.86411 0.37874 1 339 -6.83565 0.33158 1 340 -6.82716 0.31744 No gap Forces in eV/Ang: 0 O -0.00057 0.01637 -0.31912 1 O -0.00001 -0.00360 0.47613 2 O -0.45112 -0.00035 -0.65555 3 O 0.45067 -0.00036 -0.65589 4 O -0.00040 0.00724 -0.01436 5 O 0.00539 0.06064 0.46384 6 O -0.01582 0.00545 -0.07781 7 O 0.01662 0.00576 -0.07554 8 O -0.00083 0.03116 -0.02407 9 O -0.00329 -0.01569 -0.01557 10 O 0.01221 -0.00115 0.00626 11 O -0.01302 0.00045 0.00598 12 O 0.00418 0.01862 0.03820 13 O -0.03561 -0.00726 -0.04259 14 O -0.00074 -0.00849 -0.31712 15 O -0.00030 -0.00029 0.48050 16 O -0.45019 -0.00135 -0.65594 17 O 0.45055 -0.00115 -0.65584 18 O -0.00251 -0.00254 0.00526 19 O 0.00703 -0.02755 0.45562 20 O -0.02449 -0.00341 -0.07627 21 O 0.02307 -0.00283 -0.07519 22 O -0.00931 -0.03613 0.00874 23 O 0.00413 0.00698 -0.01563 24 O 0.00036 0.00166 -0.00935 25 O -0.00348 -0.00216 -0.01035 26 O -0.01638 -0.00785 -0.01774 27 O 0.02245 0.00481 -0.00031 28 O 0.00122 -0.01666 -0.01786 29 O 0.00081 0.00283 -0.33355 30 O -0.00014 0.00137 0.47766 31 O -0.45099 0.00198 -0.65759 32 O 0.45146 0.00182 -0.65760 33 O 0.00013 -0.00368 -0.00082 34 O -0.00004 0.02882 0.46399 35 O -0.01816 0.00326 -0.07956 36 O 0.01725 0.00239 -0.07824 37 O 0.00086 -0.00458 0.01271 38 O 0.00379 0.00639 0.00921 39 O -0.01008 0.00339 0.00353 40 O 0.01267 0.00008 0.00407 41 O 0.04527 0.01536 0.02111 42 O 0.00140 0.00681 0.02288 43 O -0.00388 0.03338 0.01300 44 O 0.00055 -0.00145 1.43278 45 O 0.00011 -0.00230 1.42236 46 O -0.00026 0.00261 1.43109 47 Ru 0.00029 -0.00259 1.63758 48 Ru 0.00041 0.01074 -2.39914 49 Ru 0.00056 0.00891 0.26792 50 Ru -0.00810 -0.00479 -0.27411 51 Ru 0.00214 -0.00174 -0.01149 52 Ru -0.00291 -0.00117 0.00579 53 Ti -0.01007 0.00547 0.01032 54 Ru -0.00420 0.02984 0.01266 55 Ru 0.00030 0.00208 1.63515 56 Ru -0.00004 -0.00446 -2.39701 57 Ru 0.00176 -0.01036 0.29027 58 Ru 0.00236 0.00781 -0.30568 59 Ru 0.00030 -0.01191 0.01543 60 Ru -0.00046 -0.00015 0.02801 61 Ru 0.00002 0.05231 0.00187 62 Ru -0.00132 0.00079 1.64758 63 Ru -0.00044 -0.00568 -2.40253 64 Ru 0.00127 0.01338 0.22483 65 Ru 0.00214 -0.01865 -0.30925 66 Ru 0.00315 -0.02340 0.02190 67 Ru 0.00065 -0.00730 0.01295 68 Ru -0.00534 -0.05351 0.00558 69 O 0.00360 0.01318 0.02269 70 O -0.00961 0.00238 0.01147 71 O 0.00066 -0.01994 0.01162 72 O -0.00428 0.01098 -0.01626 73 Ti -0.02163 -0.02455 0.03996 74 Ti 0.00322 -0.00585 0.00084 75 H 0.00735 -0.01956 -0.06073 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197638 0.006430 20.154495 ( 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 -0.004970 -0.002955 23.420251 ( 0.0000, 0.0000, 0.0000) 9 O 3.204051 -0.003324 22.619242 ( 0.0000, 0.0000, 0.0000) 10 O 1.227318 1.558695 21.437772 ( 0.0000, 0.0000, 0.0000) 11 O 5.166804 1.559315 21.434922 ( 0.0000, 0.0000, 0.0000) 12 O 0.021287 0.012969 25.819914 ( 0.0000, 0.0000, 0.0000) 13 O 4.482108 1.557620 24.762145 ( 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 3.197658 3.107738 20.157273 ( 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 -0.004839 3.114807 23.420098 ( 0.0000, 0.0000, 0.0000) 23 O 3.200133 3.117547 22.590897 ( 0.0000, 0.0000, 0.0000) 24 O 1.236346 4.669094 21.416743 ( 0.0000, 0.0000, 0.0000) 25 O 5.159828 4.669322 21.415019 ( 0.0000, 0.0000, 0.0000) 26 O 0.022771 3.094736 25.826196 ( 0.0000, 0.0000, 0.0000) 27 O 4.495958 4.707695 24.812303 ( 0.0000, 0.0000, 0.0000) 28 O 1.907718 4.701683 24.735939 ( 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 3.197695 6.218495 20.150593 ( 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 -0.004115 6.218870 23.388961 ( 0.0000, 0.0000, 0.0000) 38 O 3.201288 6.219925 22.605774 ( 0.0000, 0.0000, 0.0000) 39 O 1.239539 7.777973 21.418093 ( 0.0000, 0.0000, 0.0000) 40 O 5.156447 7.777316 21.415890 ( 0.0000, 0.0000, 0.0000) 41 O 0.009102 6.219414 26.088143 ( 0.0000, 0.0000, 0.0000) 42 O 4.499099 7.725295 24.806170 ( 0.0000, 0.0000, 0.0000) 43 O 1.909414 7.731518 24.727803 ( 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 -0.001123 -0.001831 21.438300 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197060 1.550942 21.454569 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.208856 0.002433 25.114735 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.015145 1.554781 24.761556 ( 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 -0.000829 3.119057 21.437302 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197800 4.672722 21.446810 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.006133 4.652764 24.720005 ( 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 0.000370 6.223422 21.431719 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197801 7.774224 21.451303 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.007797 7.781334 24.716614 ( 0.0000, 0.0000, 0.0000) 69 O 2.892549 6.216662 26.817696 ( 0.0000, 0.0000, 0.0000) 70 O 3.187774 3.122993 26.770759 ( 0.0000, 0.0000, 0.0000) 71 O 3.187443 -0.028339 26.759194 ( 0.0000, 0.0000, 0.0000) 72 O 1.939186 1.555383 24.733253 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.185357 6.219629 25.186249 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.206597 3.107366 25.128577 ( 0.0000, 0.0000, 0.0000) 75 H 0.770375 6.223643 26.720546 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:33:38 -4.33 +inf -545.561738 3 1 iter: 2 03:34:37 -2.97 -2.80 -550.159131 3 1 iter: 3 03:35:37 -3.14 -1.74 -545.505696 3 1 iter: 4 03:36:36 -3.99 -3.49 -545.505431 3 1 iter: 5 03:37:36 -4.60 -3.76 -545.502840 3 1 iter: 6 03:38:35 -5.02 -3.95 -545.503889 2 1 iter: 7 03:39:35 -5.26 -4.17 -545.504853 2 1 iter: 8 03:40:34 -6.02 -4.05 -545.502488 2 1 iter: 9 03:41:34 -6.10 -3.96 -545.503995 2 1 iter: 10 03:42:35 -6.41 -4.43 -545.504185 2 1 iter: 11 03:43:34 -6.73 -4.34 -545.503304 2 1 iter: 12 03:44:34 -6.87 -4.35 -545.503805 2 1 iter: 13 03:45:34 -6.98 -4.59 -545.503440 2 1 iter: 14 03:46:33 -7.31 -4.88 -545.503657 2 1 iter: 15 03:47:33 -7.34 -4.64 -545.502969 2 1 iter: 16 03:48:33 -7.70 -4.44 -545.503316 2 1 Converged after 16 iterations. Dipole moment: (-64.117700, -46.668726, -0.757879) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.255580 Potential: -606.677761 External: +0.000000 XC: -405.663313 Entropy (-ST): -1.828608 Local: +25.496482 -------------------------- Free energy: -546.417620 Extrapolated: -545.503316 Dipole-layer corrected work functions: 5.687355, 7.986696 eV Fermi level: -6.83703 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.98421 0.54223 0 338 -6.91209 0.45288 0 339 -6.83962 0.33765 0 340 -6.80601 0.28204 1 337 -6.90575 0.44356 1 338 -6.86441 0.37869 1 339 -6.83600 0.33162 1 340 -6.82739 0.31729 No gap Forces in eV/Ang: 0 O -0.00054 0.01624 -0.31915 1 O 0.00000 -0.00325 0.47552 2 O -0.45167 -0.00007 -0.65588 3 O 0.45121 -0.00008 -0.65622 4 O -0.00015 0.00636 -0.00704 5 O 0.00526 0.06124 0.46411 6 O -0.01555 0.00604 -0.07854 7 O 0.01633 0.00626 -0.07639 8 O -0.00278 0.02318 -0.01267 9 O -0.00246 -0.01321 -0.01725 10 O 0.01097 -0.00179 -0.00116 11 O -0.01142 -0.00091 -0.00158 12 O 0.00041 0.01196 0.02789 13 O -0.02849 -0.01357 -0.03060 14 O -0.00072 -0.00807 -0.31816 15 O -0.00027 -0.00017 0.48014 16 O -0.45077 -0.00151 -0.65624 17 O 0.45115 -0.00132 -0.65614 18 O -0.00207 -0.00281 0.00235 19 O 0.00687 -0.02937 0.45870 20 O -0.02465 -0.00371 -0.07679 21 O 0.02326 -0.00303 -0.07588 22 O -0.00759 -0.01799 0.00428 23 O 0.00367 0.00551 -0.01422 24 O 0.00097 -0.00069 -0.00717 25 O -0.00283 -0.00300 -0.00879 26 O -0.01649 0.00009 -0.01417 27 O 0.01142 0.00497 0.00295 28 O 0.00782 -0.01565 -0.01189 29 O 0.00083 0.00231 -0.33456 30 O -0.00013 0.00105 0.47723 31 O -0.45159 0.00185 -0.65793 32 O 0.45205 0.00170 -0.65794 33 O 0.00049 -0.00326 0.00050 34 O -0.00021 0.02883 0.46596 35 O -0.01792 0.00299 -0.07986 36 O 0.01702 0.00209 -0.07870 37 O 0.00169 -0.00216 0.01055 38 O 0.00355 0.00435 0.00883 39 O -0.00652 0.00174 -0.00058 40 O 0.00805 -0.00112 -0.00064 41 O 0.03930 0.00589 -0.00168 42 O -0.00075 0.00457 0.02426 43 O -0.00212 0.02607 0.01647 44 O 0.00053 -0.00116 1.43339 45 O 0.00014 -0.00196 1.42262 46 O -0.00025 0.00197 1.43149 47 Ru 0.00030 -0.00235 1.63718 48 Ru 0.00040 0.01126 -2.40054 49 Ru 0.00067 0.00856 0.26345 50 Ru -0.00811 -0.00522 -0.27494 51 Ru 0.00272 -0.00048 -0.01293 52 Ru -0.00274 -0.00163 0.01033 53 Ti -0.00611 0.00250 0.01068 54 Ru -0.00743 0.01213 0.00562 55 Ru 0.00030 0.00236 1.63506 56 Ru -0.00007 -0.00481 -2.39876 57 Ru 0.00176 -0.00982 0.29042 58 Ru 0.00229 0.00714 -0.30706 59 Ru 0.00068 -0.01185 0.01785 60 Ru -0.00201 0.00489 0.02284 61 Ru 0.00503 0.02314 -0.00002 62 Ru -0.00131 0.00029 1.64743 63 Ru -0.00044 -0.00592 -2.40377 64 Ru 0.00121 0.01323 0.22402 65 Ru 0.00201 -0.01745 -0.30921 66 Ru 0.00301 -0.01823 0.01805 67 Ru 0.00053 -0.00766 0.00431 68 Ru -0.00263 -0.02482 0.01097 69 O -0.00414 0.00797 0.02842 70 O -0.00801 0.00038 0.00850 71 O 0.00172 -0.01622 0.01000 72 O 0.00114 0.01117 -0.00859 73 Ti -0.02129 -0.02149 0.02360 74 Ti 0.00607 -0.00708 0.00023 75 H 0.01373 -0.01656 -0.04565 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O Ti O O O Ru O Ti ORu O O Ru O O ORu 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 3.197691 0.006652 20.153013 ( 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 -0.004667 -0.002945 23.420130 ( 0.0000, 0.0000, 0.0000) 9 O 3.203921 -0.004201 22.618071 ( 0.0000, 0.0000, 0.0000) 10 O 1.227373 1.558222 21.438597 ( 0.0000, 0.0000, 0.0000) 11 O 5.166480 1.559279 21.435674 ( 0.0000, 0.0000, 0.0000) 12 O 0.021464 0.014794 25.820951 ( 0.0000, 0.0000, 0.0000) 13 O 4.480250 1.558391 24.759184 ( 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 3.197443 3.108152 20.157778 ( 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 -0.005749 3.112341 23.421351 ( 0.0000, 0.0000, 0.0000) 23 O 3.199620 3.117472 22.590479 ( 0.0000, 0.0000, 0.0000) 24 O 1.236578 4.669240 21.416920 ( 0.0000, 0.0000, 0.0000) 25 O 5.159601 4.668959 21.414583 ( 0.0000, 0.0000, 0.0000) 26 O 0.020736 3.095404 25.823584 ( 0.0000, 0.0000, 0.0000) 27 O 4.496022 4.707894 24.811852 ( 0.0000, 0.0000, 0.0000) 28 O 1.907611 4.698936 24.734860 ( 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 3.197598 6.218239 20.150687 ( 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 -0.003864 6.216805 23.389691 ( 0.0000, 0.0000, 0.0000) 38 O 3.201382 6.219982 22.607472 ( 0.0000, 0.0000, 0.0000) 39 O 1.238850 7.776838 21.417896 ( 0.0000, 0.0000, 0.0000) 40 O 5.157546 7.775717 21.414936 ( 0.0000, 0.0000, 0.0000) 41 O 0.012571 6.219635 26.085510 ( 0.0000, 0.0000, 0.0000) 42 O 4.497605 7.726124 24.808863 ( 0.0000, 0.0000, 0.0000) 43 O 1.908784 7.733915 24.730690 ( 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 -0.001068 -0.001899 21.437781 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196967 1.550539 21.453841 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.208087 0.003705 25.116527 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013858 1.555515 24.761714 ( 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 -0.000846 3.118602 21.436733 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197781 4.672823 21.448334 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.006245 4.654607 24.719424 ( 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 0.000496 6.222272 21.430322 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198011 7.773527 21.451387 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.007069 7.781586 24.716911 ( 0.0000, 0.0000, 0.0000) 69 O 2.892852 6.215259 26.822175 ( 0.0000, 0.0000, 0.0000) 70 O 3.186729 3.122962 26.771687 ( 0.0000, 0.0000, 0.0000) 71 O 3.188070 -0.031353 26.760656 ( 0.0000, 0.0000, 0.0000) 72 O 1.938207 1.557620 24.730568 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.183521 6.218382 25.190643 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.206254 3.108651 25.129163 ( 0.0000, 0.0000, 0.0000) 75 H 0.776047 6.220730 26.713716 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 03:50:42 -3.23 +inf -545.597289 3 1 iter: 2 03:51:42 -2.68 -2.68 -553.498256 3 1 iter: 3 03:52:41 -2.85 -1.65 -545.513964 3 1 iter: 4 03:53:41 -3.75 -3.23 -545.502258 3 1 iter: 5 03:54:40 -4.18 -3.45 -545.507247 3 1 iter: 6 03:55:39 -4.65 -3.55 -545.504773 3 1 iter: 7 03:56:39 -4.93 -3.76 -545.507264 3 1 iter: 8 03:57:38 -5.34 -3.71 -545.502068 2 1 iter: 9 03:58:38 -5.31 -3.18 -545.505916 2 1 iter: 10 03:59:37 -5.62 -3.92 -545.506131 2 1 iter: 11 04:00:36 -5.81 -3.81 -545.505677 2 1 iter: 12 04:01:36 -5.85 -4.06 -545.503146 2 1 iter: 13 04:02:35 -6.17 -4.05 -545.504076 2 1 iter: 14 04:03:35 -6.60 -4.29 -545.504801 2 1 iter: 15 04:04:34 -6.47 -4.18 -545.503175 2 1 iter: 16 04:05:34 -6.62 -4.00 -545.503880 2 1 iter: 17 04:06:34 -7.04 -4.44 -545.503988 2 1 iter: 18 04:07:34 -7.13 -4.42 -545.504178 2 1 iter: 19 04:08:33 -7.07 -4.74 -545.504834 2 1 iter: 20 04:09:33 -7.54 -4.56 -545.504257 2 1 Converged after 20 iterations. Dipole moment: (-64.114913, -46.556502, -0.758886) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.218432 Potential: -606.640901 External: +0.000000 XC: -405.667129 Entropy (-ST): -1.828419 Local: +25.499551 -------------------------- Free energy: -546.418467 Extrapolated: -545.504257 Dipole-layer corrected work functions: 5.687290, 7.989685 eV Fermi level: -6.83849 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.98633 0.54289 0 338 -6.91335 0.45259 0 339 -6.84068 0.33698 0 340 -6.80806 0.28300 1 337 -6.90705 0.44333 1 338 -6.86561 0.37825 1 339 -6.83755 0.33176 1 340 -6.82887 0.31732 No gap Forces in eV/Ang: 0 O -0.00056 0.01553 -0.31797 1 O 0.00001 -0.00323 0.47508 2 O -0.45150 -0.00016 -0.65562 3 O 0.45103 -0.00020 -0.65593 4 O -0.00061 0.00510 0.01743 5 O 0.00516 0.06168 0.46358 6 O -0.01569 0.00745 -0.07836 7 O 0.01644 0.00744 -0.07634 8 O -0.01142 0.02238 -0.01050 9 O -0.00001 -0.00986 -0.01979 10 O 0.01081 -0.00300 -0.01600 11 O -0.00808 -0.00633 -0.01600 12 O -0.00774 0.00204 0.02433 13 O -0.01300 -0.01980 -0.00553 14 O -0.00073 -0.00789 -0.31707 15 O -0.00013 -0.00031 0.48186 16 O -0.45071 -0.00139 -0.65603 17 O 0.45111 -0.00120 -0.65593 18 O -0.00101 -0.00822 -0.00452 19 O 0.00753 -0.03043 0.45940 20 O -0.02476 -0.00399 -0.07654 21 O 0.02329 -0.00324 -0.07587 22 O -0.00334 0.02548 -0.03213 23 O 0.00839 -0.00136 -0.01842 24 O 0.00031 -0.01148 -0.00598 25 O -0.00008 -0.00719 -0.00521 26 O -0.00950 0.00444 0.01609 27 O -0.00981 0.01952 0.01686 28 O 0.02625 0.02156 0.00068 29 O 0.00079 0.00209 -0.33399 30 O -0.00005 0.00174 0.47804 31 O -0.45146 0.00180 -0.65781 32 O 0.45187 0.00166 -0.65780 33 O 0.00156 -0.00595 -0.00059 34 O 0.00054 0.02370 0.45782 35 O -0.01762 0.00204 -0.07979 36 O 0.01675 0.00125 -0.07865 37 O 0.00063 0.01881 -0.00417 38 O 0.00323 0.00583 0.00594 39 O 0.00573 0.00679 -0.00514 40 O -0.00630 0.00753 -0.00151 41 O -0.00654 -0.00426 -0.01255 42 O 0.01181 -0.00776 0.02007 43 O -0.00299 0.00407 0.01435 44 O 0.00054 -0.00147 1.43355 45 O 0.00011 -0.00157 1.42254 46 O -0.00023 0.00181 1.43194 47 Ru 0.00032 -0.00253 1.63690 48 Ru 0.00040 0.01083 -2.39925 49 Ru 0.00065 0.00779 0.25384 50 Ru -0.00821 -0.00597 -0.27691 51 Ru 0.00255 -0.00689 0.00294 52 Ru -0.00233 0.00513 0.02562 53 Ti -0.00893 -0.00195 -0.00419 54 Ru 0.00510 -0.00734 -0.00785 55 Ru 0.00030 0.00225 1.63484 56 Ru -0.00016 -0.00527 -2.39745 57 Ru 0.00142 -0.00741 0.29543 58 Ru 0.00232 0.00616 -0.30903 59 Ru 0.00099 -0.01661 0.03996 60 Ru -0.00102 0.01195 0.00586 61 Ru -0.01776 -0.02642 -0.02832 62 Ru -0.00130 0.00066 1.64739 63 Ru -0.00040 -0.00527 -2.40317 64 Ru 0.00087 0.01155 0.22804 65 Ru 0.00179 -0.01409 -0.31079 66 Ru 0.00296 -0.00781 0.03763 67 Ru -0.00061 -0.01024 0.00473 68 Ru -0.01125 0.00245 -0.00224 69 O -0.01854 0.01012 0.01693 70 O -0.00267 -0.00319 -0.00176 71 O -0.00362 0.00725 0.01056 72 O 0.01934 0.01196 0.02116 73 Ti -0.00342 -0.00103 0.00562 74 Ti 0.01053 -0.02433 -0.00663 75 H 0.05492 -0.00803 -0.00326 System changes: positions Initializing position-dependent things. Density initialized from wave functions O H O Ru O O Ti ORu O O O O Ti Ru O Ti ORu O O Ru O O ORu 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 3.197709 0.006626 20.153053 ( 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 -0.004880 -0.003052 23.419829 ( 0.0000, 0.0000, 0.0000) 9 O 3.204048 -0.004599 22.617522 ( 0.0000, 0.0000, 0.0000) 10 O 1.227460 1.557960 21.438470 ( 0.0000, 0.0000, 0.0000) 11 O 5.166404 1.559169 21.435496 ( 0.0000, 0.0000, 0.0000) 12 O 0.021332 0.015045 25.820528 ( 0.0000, 0.0000, 0.0000) 13 O 4.479481 1.558811 24.759204 ( 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 3.197392 3.108072 20.157928 ( 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 -0.006260 3.112059 23.420739 ( 0.0000, 0.0000, 0.0000) 23 O 3.199435 3.117203 22.590225 ( 0.0000, 0.0000, 0.0000) 24 O 1.236741 4.669162 21.416900 ( 0.0000, 0.0000, 0.0000) 25 O 5.159541 4.668776 21.414221 ( 0.0000, 0.0000, 0.0000) 26 O 0.019811 3.095638 25.822742 ( 0.0000, 0.0000, 0.0000) 27 O 4.495186 4.708659 24.811612 ( 0.0000, 0.0000, 0.0000) 28 O 1.907338 4.699299 24.735196 ( 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 3.197583 6.217957 20.150785 ( 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 -0.004048 6.216895 23.389314 ( 0.0000, 0.0000, 0.0000) 38 O 3.201425 6.219882 22.608692 ( 0.0000, 0.0000, 0.0000) 39 O 1.238930 7.776504 21.417336 ( 0.0000, 0.0000, 0.0000) 40 O 5.157623 7.775232 21.413977 ( 0.0000, 0.0000, 0.0000) 41 O 0.013382 6.219336 26.085747 ( 0.0000, 0.0000, 0.0000) 42 O 4.496971 7.726382 24.810114 ( 0.0000, 0.0000, 0.0000) 43 O 1.908489 7.734300 24.732153 ( 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 -0.001003 -0.002233 21.437418 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196952 1.550436 21.454130 ( 0.0000, 0.0000, 0.0000) 53 Ti 3.207700 0.004507 25.117157 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.013539 1.555620 24.760903 ( 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 -0.000775 3.118300 21.436851 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197816 4.673019 21.449113 ( 0.0000, 0.0000, 0.0000) 61 Ru 0.005433 4.654859 24.718739 ( 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 0.000606 6.221864 21.429888 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198103 7.772877 21.451736 ( 0.0000, 0.0000, 0.0000) 68 Ru 0.006542 7.780764 24.716791 ( 0.0000, 0.0000, 0.0000) 69 O 2.892228 6.214094 26.824418 ( 0.0000, 0.0000, 0.0000) 70 O 3.186397 3.122736 26.771920 ( 0.0000, 0.0000, 0.0000) 71 O 3.188308 -0.031625 26.761413 ( 0.0000, 0.0000, 0.0000) 72 O 1.938232 1.558810 24.730058 ( 0.0000, 0.0000, 0.0000) 73 Ti 3.183045 6.218767 25.192709 ( 0.0000, 0.0000, 0.0000) 74 Ti 3.205870 3.109258 25.129199 ( 0.0000, 0.0000, 0.0000) 75 H 0.780677 6.218965 26.710311 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 04:11:42 -3.88 +inf -545.530101 3 1 iter: 2 04:12:42 -3.36 -3.01 -547.212783 3 1 iter: 3 04:13:42 -3.51 -1.93 -545.511129 3 1 iter: 4 04:14:41 -4.39 -3.50 -545.504855 3 1 iter: 5 04:15:40 -4.91 -3.92 -545.505685 3 1 iter: 6 04:16:39 -5.33 -4.11 -545.505314 2 1 iter: 7 04:17:39 -5.64 -4.18 -545.505980 2 1 iter: 8 04:18:38 -6.03 -4.04 -545.501931 2 1 iter: 9 04:19:38 -6.03 -3.47 -545.505062 2 1 iter: 10 04:20:37 -6.32 -4.38 -545.504926 2 1 iter: 11 04:21:37 -6.69 -4.22 -545.505365 2 1 iter: 12 04:22:36 -6.70 -4.34 -545.504187 2 1 iter: 13 04:23:35 -6.81 -4.42 -545.504410 2 1 iter: 14 04:24:35 -7.14 -4.66 -545.504655 2 1 iter: 15 04:25:34 -7.39 -4.82 -545.504218 2 1 iter: 16 04:26:34 -7.83 -4.47 -545.504527 2 1 Converged after 16 iterations. Dipole moment: (-63.991845, -46.535120, -0.760464) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +442.076054 Potential: -606.525203 External: +0.000000 XC: -405.637728 Entropy (-ST): -1.828493 Local: +25.496598 -------------------------- Free energy: -546.418773 Extrapolated: -545.504527 Dipole-layer corrected work functions: 5.687400, 7.994583 eV Fermi level: -6.84099 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.98888 0.54294 0 338 -6.91572 0.45239 0 339 -6.84293 0.33657 0 340 -6.81081 0.28340 1 337 -6.90970 0.44354 1 338 -6.86790 0.37791 1 339 -6.84022 0.33205 1 340 -6.83126 0.31713 No gap Forces in eV/Ang: 0 O -0.00054 0.01523 -0.31787 1 O 0.00003 -0.00324 0.47614 2 O -0.45144 -0.00015 -0.65541 3 O 0.45096 -0.00019 -0.65571 4 O -0.00086 0.00472 0.02345 5 O 0.00555 0.06141 0.46005 6 O -0.01591 0.00729 -0.07855 7 O 0.01665 0.00727 -0.07645 8 O -0.01187 0.01787 -0.00896 9 O 0.00008 -0.00808 -0.01319 10 O 0.00733 -0.00418 -0.01262 11 O -0.00452 -0.00954 -0.01358 12 O -0.00737 -0.00359 0.01275 13 O -0.00229 -0.02118 -0.00463 14 O -0.00071 -0.00813 -0.31726 15 O -0.00010 -0.00026 0.48308 16 O -0.45066 -0.00143 -0.65595 17 O 0.45107 -0.00124 -0.65584 18 O -0.00070 -0.00920 -0.00382 19 O 0.00827 -0.03128 0.45894 20 O -0.02464 -0.00423 -0.07700 21 O 0.02306 -0.00345 -0.07620 22 O -0.00135 0.03419 -0.02723 23 O 0.01068 0.00052 -0.01277 24 O -0.00141 -0.01491 -0.00197 25 O 0.00294 -0.00864 0.00100 26 O -0.00545 0.00536 0.01650 27 O -0.00798 0.01864 0.01923 28 O 0.02092 0.02429 -0.00091 29 O 0.00079 0.00183 -0.33412 30 O -0.00003 0.00186 0.47882 31 O -0.45143 0.00181 -0.65774 32 O 0.45182 0.00167 -0.65773 33 O 0.00157 -0.00577 -0.00232 34 O 0.00138 0.02119 0.45324 35 O -0.01778 0.00211 -0.07985 36 O 0.01686 0.00130 -0.07854 37 O 0.00061 0.02043 -0.00652 38 O 0.00292 0.00674 0.00642 39 O 0.00467 0.00646 0.00115 40 O -0.00355 0.00920 0.00853 41 O 0.00106 -0.00717 0.01203 42 O 0.01566 -0.01020 0.01308 43 O -0.00251 -0.00008 0.00601 44 O 0.00056 -0.00155 1.43267 45 O 0.00009 -0.00140 1.42185 46 O -0.00022 0.00179 1.43181 47 Ru 0.00034 -0.00247 1.63686 48 Ru 0.00042 0.01072 -2.39972 49 Ru 0.00059 0.00742 0.25708 50 Ru -0.00839 -0.00509 -0.27744 51 Ru 0.00144 -0.00282 0.00416 52 Ru -0.00115 0.00364 0.01530 53 Ti -0.00959 -0.01140 0.00424 54 Ru 0.00396 -0.01038 0.00117 55 Ru 0.00031 0.00218 1.63486 56 Ru -0.00016 -0.00593 -2.39819 57 Ru 0.00129 -0.00665 0.29790 58 Ru 0.00226 0.00550 -0.30947 59 Ru -0.00049 -0.01369 0.02716 60 Ru -0.00083 0.01133 -0.00311 61 Ru -0.00811 -0.02417 -0.02261 62 Ru -0.00129 0.00063 1.64755 63 Ru -0.00039 -0.00453 -2.40371 64 Ru 0.00075 0.01051 0.22980 65 Ru 0.00165 -0.01308 -0.31220 66 Ru 0.00214 -0.00261 0.03207 67 Ru -0.00065 -0.01136 -0.00046 68 Ru -0.00686 0.02687 0.00503 69 O -0.02581 0.01759 0.00366 70 O 0.00030 -0.00256 -0.00858 71 O -0.00689 0.01475 0.00061 72 O 0.01548 0.00790 0.02588 73 Ti -0.00108 0.00024 0.01114 74 Ti 0.01137 -0.02327 -0.00066 75 H 0.04036 -0.00087 -0.00515 Writing to Ti-BDF-OH1-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 4.020 4.019 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 485.220 485.220 1.1% | Hamiltonian: 19.773 0.005 0.0% | Atomic: 2.550 0.030 0.0% | XC Correction: 2.520 2.520 0.0% | Calculate atomic Hamiltonians: 0.294 0.294 0.0% | Communicate: 8.190 8.190 0.0% | Hartree integrate/restrict: 0.204 0.204 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 5.258 1.893 0.0% | Communicate bwd 0: 0.604 0.604 0.0% | Communicate bwd 1: 0.683 0.683 0.0% | Communicate fwd 0: 0.575 0.575 0.0% | Communicate fwd 1: 0.728 0.728 0.0% | fft: 0.369 0.369 0.0% | fft2: 0.407 0.407 0.0% | XC 3D grid: 3.252 3.252 0.0% | vbar: 0.019 0.019 0.0% | LCAO initialization: 52.089 5.282 0.0% | LCAO eigensolver: 23.491 0.018 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.642 6.642 0.0% | Orbital Layouts: 16.756 16.756 0.0% | Potential matrix: 0.000 0.000 0.0% | Sum over cells: 0.074 0.074 0.0% | LCAO to grid: 19.840 19.840 0.0% | Set positions (LCAO WFS): 3.477 2.724 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.395 0.395 0.0% | mktci: 0.352 0.352 0.0% | Redistribute: 0.049 0.049 0.0% | SCF-cycle: 43272.757 1.782 0.0% | Davidson: 42561.440 7614.743 16.8% |------| Apply hamiltonian: 1203.778 1203.778 2.7% || Subspace diag: 6153.103 0.442 0.0% | calc_h_matrix: 2446.737 1619.780 3.6% || Apply hamiltonian: 826.957 826.957 1.8% || diagonalize: 495.911 495.911 1.1% | rotate_psi: 3210.013 3210.013 7.1% |--| calc. matrices: 17565.404 12574.858 27.7% |----------| Apply hamiltonian: 4990.546 4990.546 11.0% |---| diagonalize: 3740.681 3740.681 8.2% |--| rotate_psi: 6283.731 6283.731 13.9% |-----| Density: 89.921 0.023 0.0% | Atomic density matrices: 11.463 11.463 0.0% | Mix: 3.677 3.677 0.0% | Multipole moments: 0.887 0.887 0.0% | Pseudo density: 73.871 73.854 0.2% | Symmetrize density: 0.017 0.017 0.0% | Hamiltonian: 427.198 0.104 0.0% | Atomic: 55.240 0.726 0.0% | XC Correction: 54.514 54.514 0.1% | Calculate atomic Hamiltonians: 6.596 6.596 0.0% | Communicate: 177.407 177.407 0.4% | Hartree integrate/restrict: 4.239 4.239 0.0% | Poisson: 112.909 40.970 0.1% | Communicate bwd 0: 13.015 13.015 0.0% | Communicate bwd 1: 14.730 14.730 0.0% | Communicate fwd 0: 11.967 11.967 0.0% | Communicate fwd 1: 15.455 15.455 0.0% | fft: 7.883 7.883 0.0% | fft2: 8.890 8.890 0.0% | XC 3D grid: 70.298 70.298 0.2% | vbar: 0.404 0.404 0.0% | Orthonormalize: 192.416 0.044 0.0% | calc_s_matrix: 33.311 33.311 0.1% | inverse-cholesky: 87.548 87.548 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 71.508 71.508 0.2% | Set symmetry: 0.001 0.001 0.0% | Other: 1522.890 1522.890 3.4% || ------------------------------------------------------------------- Total: 45356.799 100.0% Memory usage: 514.75 MiB Date: Sat Sep 9 04:26:50 2023