___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node496.cluster Date: Thu Sep 7 03:13:09 2023 Arch: x86_64 Pid: 19286 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: -2862229.561690 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.85 MiB Calculator: 229.35 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.02 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 221.90 MiB Arrays psit_nG: 145.55 MiB Eigensolver: 75.27 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: 414 Bands to converge: occupied states only Number of valence electrons: 683 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 414 bands from LCAO basis set O O Ti O O O H Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197615 -0.008556 20.171923 ( 0.0000, 0.0000, 0.0000) 5 O 0.000000 0.000000 19.440864 ( 0.0000, 0.0000, 0.0000) 6 O 4.440869 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 7 O 1.954532 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 8 O -0.007123 0.077586 23.309234 ( 0.0000, 0.0000, 0.0000) 9 O 3.200453 0.008956 22.713861 ( 0.0000, 0.0000, 0.0000) 10 O 1.252834 1.553230 21.375845 ( 0.0000, 0.0000, 0.0000) 11 O 5.142778 1.553090 21.372739 ( 0.0000, 0.0000, 0.0000) 12 O -0.001064 0.019067 25.794257 ( 0.0000, 0.0000, 0.0000) 13 O 4.417305 1.551444 24.663380 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.198867 3.113625 20.172343 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.007830 3.026340 23.309310 ( 0.0000, 0.0000, 0.0000) 23 O 3.200870 3.093301 22.710369 ( 0.0000, 0.0000, 0.0000) 24 O 1.240911 4.671861 21.426203 ( 0.0000, 0.0000, 0.0000) 25 O 5.155048 4.672993 21.424672 ( 0.0000, 0.0000, 0.0000) 26 O 0.000161 3.082310 25.795151 ( 0.0000, 0.0000, 0.0000) 27 O 4.419931 4.647379 24.603701 ( 0.0000, 0.0000, 0.0000) 28 O 1.967500 4.647641 24.597955 ( 0.0000, 0.0000, 0.0000) 29 O 0.000000 6.217430 16.954527 ( 0.0000, 0.0000, 0.0000) 30 O 3.197700 6.217430 16.243168 ( 0.0000, 0.0000, 0.0000) 31 O 1.243169 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 32 O 5.152232 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 33 O 3.197363 6.216258 20.183235 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.002929 6.216101 23.418527 ( 0.0000, 0.0000, 0.0000) 38 O 3.198091 6.215468 22.723404 ( 0.0000, 0.0000, 0.0000) 39 O 1.241551 7.760352 21.426522 ( 0.0000, 0.0000, 0.0000) 40 O 5.154773 7.759607 21.425025 ( 0.0000, 0.0000, 0.0000) 41 O -0.002243 6.214141 25.957961 ( 0.0000, 0.0000, 0.0000) 42 O 4.417254 7.779279 24.610059 ( 0.0000, 0.0000, 0.0000) 43 O 1.969562 7.780127 24.604935 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru 0.000017 0.004572 21.416649 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198370 1.551380 21.445305 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193755 -0.006370 24.860128 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004481 1.550305 24.636028 ( 0.0000, 0.0000, 0.0000) 55 Ru -0.000000 3.108715 15.000000 ( 0.0000, 0.0000, 0.0000) 56 Ru 3.197700 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 57 Ru 3.197700 3.108715 18.197695 ( 0.0000, 0.0000, 0.0000) 58 Ru 0.000000 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 59 Ru -0.000197 3.101730 21.416593 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198620 4.657906 21.455889 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.193982 3.108258 24.854402 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000552 6.216466 21.451046 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198725 7.774356 21.457593 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193410 6.213800 24.806702 ( 0.0000, 0.0000, 0.0000) 69 O 3.184543 6.194846 26.502006 ( 0.0000, 0.0000, 0.0000) 70 O 3.192491 3.118072 26.546846 ( 0.0000, 0.0000, 0.0000) 71 O 3.194101 -0.007320 26.552465 ( 0.0000, 0.0000, 0.0000) 72 O 1.970747 1.549060 24.644415 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002942 7.705639 24.866938 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.002060 4.718394 24.866552 ( 0.0000, 0.0000, 0.0000) 75 H 0.700161 3.082310 26.495151 ( 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 03:15:07 +0.46 +inf -715.534352 3 1 iter: 2 03:16:03 +1.86 -1.02 -1956.396244 35 1 iter: 3 03:16:59 +0.18 -0.64 -598.015227 38 1 iter: 4 03:17:55 +1.08 -1.11 -636.275078 36 1 iter: 5 03:18:51 +1.02 -1.10 -627.279757 3 1 iter: 6 03:19:47 +0.52 -1.20 -604.459779 35 1 iter: 7 03:20:43 -0.26 -1.27 -559.040951 37 1 iter: 8 03:21:39 -0.96 -1.35 -569.312959 36 1 iter: 9 03:22:35 -0.40 -1.30 -558.947473 3 1 iter: 10 03:23:31 -0.75 -1.38 -550.641811 4 1 iter: 11 03:24:26 -0.88 -1.44 -553.091165 4 1 iter: 12 03:25:23 -1.00 -1.45 -548.218202 33 1 iter: 13 03:26:18 -1.44 -1.56 -545.792945 4 1 iter: 14 03:27:14 -1.62 -1.58 -563.478337 3 1 iter: 15 03:28:11 -1.57 -1.38 -546.842341 37 1 iter: 16 03:29:06 -1.66 -1.60 -554.565993 37 1 iter: 17 03:30:03 -2.03 -1.50 -545.498834 4 1 iter: 18 03:30:59 -1.96 -1.71 -549.973750 34 1 iter: 19 03:31:55 -2.26 -1.66 -549.997650 3 1 iter: 20 03:32:51 -1.81 -1.69 -555.497283 35 1 iter: 21 03:33:47 -1.90 -1.62 -547.567667 37 1 iter: 22 03:34:43 -2.35 -1.82 -544.755114 4 1 iter: 23 03:35:39 -2.72 -2.10 -545.265629 4 1 iter: 24 03:36:35 -2.60 -2.03 -544.090529 3 1 iter: 25 03:37:30 -3.09 -2.43 -544.038955 3 1 iter: 26 03:38:26 -3.04 -2.44 -544.342665 3 1 iter: 27 03:39:22 -3.35 -2.19 -544.053510 3 1 iter: 28 03:40:18 -3.56 -2.42 -544.068038 3 1 iter: 29 03:41:14 -3.75 -2.42 -543.973978 3 1 iter: 30 03:42:11 -3.39 -2.55 -544.005974 3 1 iter: 31 03:43:06 -3.78 -2.60 -543.927259 3 1 iter: 32 03:44:03 -3.92 -2.75 -543.946232 3 1 iter: 33 03:44:59 -3.83 -2.91 -543.969247 3 1 iter: 34 03:45:55 -4.19 -2.59 -543.914275 3 1 iter: 35 03:46:51 -4.56 -2.96 -543.937040 3 1 iter: 36 03:47:47 -4.89 -2.75 -543.922041 2 1 iter: 37 03:48:43 -4.76 -2.89 -543.913479 3 1 iter: 38 03:49:39 -4.55 -3.14 -543.925792 3 1 iter: 39 03:50:35 -5.32 -3.40 -543.924673 2 1 iter: 40 03:51:31 -5.42 -3.41 -543.919212 2 1 iter: 41 03:52:27 -5.39 -3.46 -543.926330 2 1 iter: 42 03:53:23 -5.62 -3.39 -543.920214 3 1 iter: 43 03:54:18 -5.51 -3.67 -543.925577 2 1 iter: 44 03:55:14 -5.88 -3.57 -543.922043 2 1 iter: 45 03:56:11 -6.20 -4.00 -543.921977 2 1 iter: 46 03:57:06 -6.88 -4.12 -543.921706 2 1 iter: 47 03:58:03 -6.60 -4.13 -543.921346 3 1 iter: 48 03:58:59 -6.32 -3.99 -543.920988 2 1 iter: 49 03:59:55 -6.48 -4.13 -543.923819 2 1 iter: 50 04:00:51 -6.65 -3.87 -543.921586 2 1 iter: 51 04:01:47 -7.05 -4.55 -543.921348 2 1 iter: 52 04:02:43 -7.31 -4.50 -543.921620 2 1 iter: 53 04:03:39 -7.69 -4.77 -543.921737 2 1 Converged after 53 iterations. Dipole moment: (-58.798191, -54.942209, -0.176193) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +438.338448 Potential: -603.707945 External: +0.000000 XC: -402.519086 Entropy (-ST): -1.822633 Local: +24.878162 -------------------------- Free energy: -544.833054 Extrapolated: -543.921737 Dipole-layer corrected work functions: 5.687620, 6.222176 eV Fermi level: -5.95490 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.05571 0.48843 0 340 -6.03228 0.45623 0 341 -5.95759 0.33782 0 342 -5.92635 0.28607 1 339 -6.03957 0.46658 1 340 -6.01401 0.42909 1 341 -5.96171 0.34468 1 342 -5.93200 0.29533 Gap: 0.024 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00187 0.00494 -0.35271 1 O -0.00025 0.00650 0.48642 2 O -0.45738 -0.00188 -0.65912 3 O 0.45990 -0.00059 -0.65935 4 O 0.00233 0.00052 0.00353 5 O 0.01269 -0.07054 0.28305 6 O -0.01899 0.00089 -0.03810 7 O 0.02060 0.00188 -0.03508 8 O 0.02213 -0.26901 0.29982 9 O -0.00635 -0.00169 0.01229 10 O -0.01760 0.00836 -0.00150 11 O 0.03279 -0.00369 -0.00390 12 O -0.00485 -0.37837 0.28965 13 O 0.19609 0.13660 0.14866 14 O 0.00230 -0.00354 -0.34632 15 O -0.00005 -0.00606 0.47891 16 O -0.45515 0.00081 -0.66237 17 O 0.45622 0.00083 -0.66238 18 O -0.00341 -0.00427 0.01789 19 O 0.00657 -0.00536 0.21460 20 O -0.02640 -0.00013 -0.03974 21 O 0.02804 -0.00175 -0.03928 22 O -0.02370 0.06776 0.64673 23 O -0.00709 0.02154 0.08480 24 O 0.00730 0.00374 0.02168 25 O -0.01164 0.00282 0.01331 26 O 0.71653 0.48334 3.43696 27 O 0.51360 -0.08828 0.15174 28 O -0.53964 -0.09240 0.21737 29 O 0.00302 -0.02540 -0.40881 30 O 0.00055 0.00260 0.47414 31 O -0.45518 0.00043 -0.66352 32 O 0.45407 0.00092 -0.66316 33 O -0.00032 0.01538 0.00056 34 O 0.00429 -0.01436 0.52406 35 O -0.02358 -0.00568 -0.03994 36 O 0.02423 -0.00423 -0.03889 37 O 0.00290 -0.30215 0.38237 38 O -0.00248 -0.04736 0.10265 39 O -0.01646 0.02065 0.02828 40 O -0.00119 0.00158 0.02892 41 O 0.04515 -0.80997 0.11492 42 O 0.06686 -0.03338 0.03985 43 O -0.05935 -0.03169 0.04450 44 O -0.00001 -0.00324 1.40972 45 O 0.00012 0.00404 1.40726 46 O 0.00004 -0.00025 1.40132 47 Ru 0.00028 -0.00275 1.63392 48 Ru -0.00244 0.00182 -2.37007 49 Ru -0.00019 -0.02024 0.37553 50 Ru -0.00184 0.01154 -0.40458 51 Ru -0.01832 0.11834 0.01641 52 Ru -0.00418 0.00098 0.02344 53 Ru 0.03293 -0.07469 -0.28090 54 Ru -0.12881 -2.48125 -3.11595 55 Ru -0.00007 0.00409 1.63943 56 Ru -0.00070 0.00817 -2.35937 57 Ru 0.00183 0.00200 0.37471 58 Ru -0.00611 0.13282 -0.30095 59 Ru -0.02129 0.10515 -0.09514 60 Ru -0.00025 -0.02950 -0.02989 61 Ru 0.20460 -0.34437 -1.22237 62 Ru 0.00051 -0.00141 1.66754 63 Ru 0.00088 -0.01088 -2.35932 64 Ru -0.00253 0.00744 0.42687 65 Ru -0.00801 -0.10218 -0.30694 66 Ru -0.00118 -0.00769 -0.25994 67 Ru 0.00161 0.01686 -0.03924 68 Ru 0.04211 0.43479 -0.44242 69 O -0.02086 -0.04891 0.24540 70 O -0.15347 0.05347 0.89285 71 O -0.01202 -0.00363 0.22210 72 O -0.23253 0.12122 0.16692 73 Ti -0.00051 0.56821 -0.26801 74 Ti -0.28190 3.18725 -1.95235 75 H -0.40356 -0.22220 0.01386 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197639 -0.008551 20.171959 ( 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 -0.006901 0.074886 23.312243 ( 0.0000, 0.0000, 0.0000) 9 O 3.200390 0.008939 22.713985 ( 0.0000, 0.0000, 0.0000) 10 O 1.252657 1.553314 21.375830 ( 0.0000, 0.0000, 0.0000) 11 O 5.143107 1.553053 21.372700 ( 0.0000, 0.0000, 0.0000) 12 O -0.001113 0.015269 25.797164 ( 0.0000, 0.0000, 0.0000) 13 O 4.419274 1.552816 24.664872 ( 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 3.198832 3.113582 20.172523 ( 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 -0.008068 3.027020 23.315802 ( 0.0000, 0.0000, 0.0000) 23 O 3.200799 3.093518 22.711221 ( 0.0000, 0.0000, 0.0000) 24 O 1.240984 4.671898 21.426421 ( 0.0000, 0.0000, 0.0000) 25 O 5.154931 4.673021 21.424806 ( 0.0000, 0.0000, 0.0000) 26 O 0.007353 3.087161 25.829648 ( 0.0000, 0.0000, 0.0000) 27 O 4.425087 4.646493 24.605224 ( 0.0000, 0.0000, 0.0000) 28 O 1.962083 4.646713 24.600136 ( 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 3.197360 6.216412 20.183240 ( 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 -0.002900 6.213069 23.422365 ( 0.0000, 0.0000, 0.0000) 38 O 3.198066 6.214993 22.724434 ( 0.0000, 0.0000, 0.0000) 39 O 1.241386 7.760559 21.426805 ( 0.0000, 0.0000, 0.0000) 40 O 5.154762 7.759623 21.425315 ( 0.0000, 0.0000, 0.0000) 41 O -0.001790 6.206011 25.959114 ( 0.0000, 0.0000, 0.0000) 42 O 4.417925 7.778943 24.610459 ( 0.0000, 0.0000, 0.0000) 43 O 1.968966 7.779809 24.605382 ( 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 -0.000167 0.005760 21.416814 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198328 1.551390 21.445541 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194086 -0.007120 24.857309 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005774 1.525400 24.604753 ( 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 -0.000410 3.102785 21.415638 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198617 4.657610 21.455589 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.196035 3.104802 24.842133 ( 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 0.000540 6.216389 21.448437 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198741 7.774525 21.457199 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193833 6.218164 24.802261 ( 0.0000, 0.0000, 0.0000) 69 O 3.184334 6.194355 26.504469 ( 0.0000, 0.0000, 0.0000) 70 O 3.190951 3.118608 26.555807 ( 0.0000, 0.0000, 0.0000) 71 O 3.193980 -0.007356 26.554694 ( 0.0000, 0.0000, 0.0000) 72 O 1.968413 1.550277 24.646091 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002947 7.711342 24.864248 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004889 4.750384 24.846956 ( 0.0000, 0.0000, 0.0000) 75 H 0.696111 3.080080 26.495290 ( 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 04:05:53 -1.68 +inf -544.479902 4 1 iter: 2 04:06:49 -2.19 -2.55 -553.644618 4 1 iter: 3 04:07:45 -2.59 -1.61 -544.505943 4 1 iter: 4 04:08:41 -3.10 -2.42 -544.391993 3 1 iter: 5 04:09:37 -3.66 -2.62 -544.319518 3 1 iter: 6 04:10:33 -3.99 -3.02 -544.296093 3 1 iter: 7 04:11:29 -4.02 -2.85 -544.311390 3 1 iter: 8 04:12:26 -4.14 -2.67 -544.367077 3 1 iter: 9 04:13:22 -4.06 -2.72 -544.292091 3 1 iter: 10 04:14:18 -3.99 -3.20 -544.304869 3 1 iter: 11 04:15:14 -4.33 -3.17 -544.306745 3 1 iter: 12 04:16:10 -4.39 -2.94 -544.286980 2 1 iter: 13 04:17:06 -4.55 -3.52 -544.287050 3 1 iter: 14 04:18:03 -4.63 -3.52 -544.292454 3 1 iter: 15 04:18:59 -4.67 -3.39 -544.286580 3 1 iter: 16 04:19:55 -5.42 -3.83 -544.285275 2 1 iter: 17 04:20:51 -5.71 -3.83 -544.290367 3 1 iter: 18 04:21:47 -5.96 -3.69 -544.289645 2 1 iter: 19 04:22:43 -5.87 -3.69 -544.287559 2 1 iter: 20 04:23:39 -5.94 -3.86 -544.288413 2 1 iter: 21 04:24:35 -6.19 -3.87 -544.288713 2 1 iter: 22 04:25:31 -6.24 -3.89 -544.286332 2 1 iter: 23 04:26:28 -6.71 -4.12 -544.287089 2 1 iter: 24 04:27:23 -6.54 -4.32 -544.286888 2 1 iter: 25 04:28:20 -6.20 -4.22 -544.285886 2 1 iter: 26 04:29:16 -6.70 -4.24 -544.286285 2 1 iter: 27 04:30:12 -6.77 -4.48 -544.287023 2 1 iter: 28 04:31:08 -6.97 -4.48 -544.286372 2 1 iter: 29 04:32:04 -7.00 -4.63 -544.286679 2 1 iter: 30 04:33:00 -7.35 -4.43 -544.286798 2 1 iter: 31 04:33:56 -7.61 -4.74 -544.286706 2 1 Converged after 31 iterations. Dipole moment: (-59.025094, -54.560417, -0.224980) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +434.692027 Potential: -600.844849 External: +0.000000 XC: -402.174715 Entropy (-ST): -1.815176 Local: +24.948419 -------------------------- Free energy: -545.194294 Extrapolated: -544.286706 Dipole-layer corrected work functions: 5.687094, 6.369665 eV Fermi level: -6.02838 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.12755 0.48628 0 340 -6.10698 0.45798 0 341 -6.03630 0.34653 0 342 -5.99918 0.28502 1 339 -6.11375 0.46756 1 340 -6.09040 0.43351 1 341 -6.03526 0.34480 1 342 -6.00866 0.30057 Gap: 0.023 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00175 0.00455 -0.35136 1 O -0.00030 0.00641 0.48966 2 O -0.45878 -0.00160 -0.66023 3 O 0.46159 -0.00025 -0.66051 4 O 0.00275 0.00361 0.00549 5 O 0.01327 -0.05307 0.26472 6 O -0.01901 0.00124 -0.03735 7 O 0.02060 0.00160 -0.03417 8 O 0.00447 -0.41181 0.10448 9 O -0.00337 0.00187 0.02709 10 O -0.02493 0.01709 0.02545 11 O 0.03179 0.00868 0.02508 12 O 0.00199 -0.49066 0.18249 13 O 0.23316 -0.01456 0.02183 14 O 0.00213 -0.00670 -0.34418 15 O 0.00017 -0.00596 0.48396 16 O -0.45614 0.00123 -0.66394 17 O 0.45709 0.00121 -0.66394 18 O -0.00259 -0.00179 0.01475 19 O 0.00522 -0.00925 0.17720 20 O -0.02603 -0.00053 -0.03924 21 O 0.02761 -0.00213 -0.03881 22 O -0.03963 -0.03338 0.39030 23 O -0.00045 0.02075 0.08908 24 O -0.00379 0.00500 0.02262 25 O -0.00160 0.00459 0.01725 26 O -0.39571 0.33203 1.21285 27 O 0.30949 -0.05691 0.09411 28 O -0.28012 -0.05771 0.15315 29 O 0.00338 -0.01870 -0.40877 30 O 0.00060 0.00255 0.47786 31 O -0.45604 -0.00004 -0.66543 32 O 0.45491 0.00037 -0.66499 33 O 0.00039 0.00800 0.00668 34 O 0.00388 -0.01600 0.51690 35 O -0.02355 -0.00551 -0.03975 36 O 0.02432 -0.00394 -0.03857 37 O -0.00079 -0.21856 0.29018 38 O 0.00008 -0.04496 0.08456 39 O -0.01477 0.01441 0.03763 40 O -0.00125 -0.00112 0.03499 41 O 0.03627 -0.40421 0.09326 42 O 0.09346 0.00531 -0.00447 43 O -0.07455 0.00297 0.00514 44 O -0.00008 -0.00345 1.40828 45 O 0.00025 0.00411 1.40511 46 O 0.00003 0.00021 1.39934 47 Ru 0.00035 -0.00438 1.63814 48 Ru -0.00284 0.00161 -2.37249 49 Ru 0.00000 -0.01877 0.37229 50 Ru -0.00224 0.01020 -0.38910 51 Ru -0.01225 0.04540 -0.13681 52 Ru -0.00771 -0.01066 -0.00910 53 Ru 0.00169 -0.00179 0.03134 54 Ru -0.04361 -0.94179 -1.80094 55 Ru -0.00005 0.00464 1.64316 56 Ru -0.00076 0.00907 -2.36079 57 Ru 0.00141 0.00213 0.37256 58 Ru -0.00613 0.13144 -0.29514 59 Ru -0.01219 0.09646 0.01701 60 Ru -0.00611 -0.00921 -0.03605 61 Ru 0.11647 -0.09272 -0.23883 62 Ru 0.00047 -0.00049 1.67049 63 Ru 0.00110 -0.01194 -2.36175 64 Ru -0.00280 0.00572 0.42142 65 Ru -0.00918 -0.10439 -0.30390 66 Ru 0.00281 -0.00237 -0.31337 67 Ru -0.00229 0.01385 -0.04445 68 Ru -0.00050 0.15346 -0.06637 69 O -0.01958 -0.03903 -0.08852 70 O -0.14146 0.04394 -0.02422 71 O -0.01387 -0.00842 -0.01896 72 O -0.22178 -0.03257 0.05055 73 Ti 0.00809 0.47701 0.00512 74 Ti -0.18217 1.99327 -1.26908 75 H 0.60830 -0.25870 0.97130 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197685 -0.008490 20.172051 ( 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 -0.006825 0.067950 23.314012 ( 0.0000, 0.0000, 0.0000) 9 O 3.200333 0.008970 22.714441 ( 0.0000, 0.0000, 0.0000) 10 O 1.252237 1.553601 21.376258 ( 0.0000, 0.0000, 0.0000) 11 O 5.143643 1.553199 21.373121 ( 0.0000, 0.0000, 0.0000) 12 O -0.001079 0.007004 25.800244 ( 0.0000, 0.0000, 0.0000) 13 O 4.423202 1.552576 24.665245 ( 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 3.198789 3.113552 20.172772 ( 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 -0.008735 3.026461 23.322390 ( 0.0000, 0.0000, 0.0000) 23 O 3.200791 3.093867 22.712722 ( 0.0000, 0.0000, 0.0000) 24 O 1.240921 4.671983 21.426802 ( 0.0000, 0.0000, 0.0000) 25 O 5.154904 4.673098 21.425097 ( 0.0000, 0.0000, 0.0000) 26 O 0.000726 3.092764 25.850176 ( 0.0000, 0.0000, 0.0000) 27 O 4.430311 4.645533 24.606812 ( 0.0000, 0.0000, 0.0000) 28 O 1.957352 4.645739 24.602720 ( 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 3.197367 6.216547 20.183353 ( 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 -0.002913 6.209382 23.427260 ( 0.0000, 0.0000, 0.0000) 38 O 3.198067 6.214235 22.725860 ( 0.0000, 0.0000, 0.0000) 39 O 1.241137 7.760802 21.427439 ( 0.0000, 0.0000, 0.0000) 40 O 5.154741 7.759604 21.425905 ( 0.0000, 0.0000, 0.0000) 41 O -0.001178 6.199182 25.960687 ( 0.0000, 0.0000, 0.0000) 42 O 4.419500 7.779031 24.610386 ( 0.0000, 0.0000, 0.0000) 43 O 1.967710 7.779858 24.605470 ( 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 -0.000374 0.006528 21.414514 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198198 1.551210 21.445389 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194115 -0.007153 24.857825 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006513 1.509467 24.574347 ( 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 -0.000616 3.104412 21.415921 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198514 4.657454 21.454982 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.198002 3.103230 24.838070 ( 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 0.000588 6.216349 21.443157 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198703 7.774759 21.456450 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193826 6.220762 24.801128 ( 0.0000, 0.0000, 0.0000) 69 O 3.184004 6.193697 26.502990 ( 0.0000, 0.0000, 0.0000) 70 O 3.188566 3.119349 26.555434 ( 0.0000, 0.0000, 0.0000) 71 O 3.193746 -0.007498 26.554384 ( 0.0000, 0.0000, 0.0000) 72 O 1.964675 1.549734 24.646947 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002811 7.719386 24.864323 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.007964 4.784027 24.825539 ( 0.0000, 0.0000, 0.0000) 75 H 0.706325 3.075721 26.511624 ( 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 04:36:10 -1.79 +inf -544.592043 4 1 iter: 2 04:37:06 -2.51 -2.75 -545.936793 4 1 iter: 3 04:38:02 -2.79 -1.96 -545.548476 3 1 iter: 4 04:38:58 -3.37 -2.10 -544.647267 3 1 iter: 5 04:39:54 -3.55 -2.59 -544.558686 3 1 iter: 6 04:40:50 -3.53 -2.83 -544.509965 3 1 iter: 7 04:41:46 -3.98 -2.73 -544.492823 3 1 iter: 8 04:42:42 -4.43 -2.76 -544.490047 3 1 iter: 9 04:43:38 -4.22 -3.25 -544.470339 3 1 iter: 10 04:44:34 -4.48 -3.37 -544.474372 2 1 iter: 11 04:45:30 -4.59 -3.19 -544.478150 3 1 iter: 12 04:46:26 -4.91 -3.32 -544.478537 3 1 iter: 13 04:47:22 -5.39 -3.47 -544.471620 3 1 iter: 14 04:48:18 -5.28 -3.59 -544.473271 2 1 iter: 15 04:49:14 -5.20 -3.68 -544.475136 2 1 iter: 16 04:50:11 -5.27 -3.72 -544.472893 2 1 iter: 17 04:51:07 -5.52 -3.73 -544.474760 2 1 iter: 18 04:52:03 -5.48 -4.04 -544.477476 2 1 iter: 19 04:52:59 -6.24 -3.77 -544.473562 3 1 iter: 20 04:53:55 -6.25 -4.03 -544.474365 2 1 iter: 21 04:54:51 -6.43 -4.22 -544.475086 2 1 iter: 22 04:55:47 -6.64 -4.11 -544.474619 2 1 iter: 23 04:56:43 -6.67 -4.33 -544.474083 2 1 iter: 24 04:57:39 -6.68 -4.29 -544.474907 2 1 iter: 25 04:58:35 -6.66 -4.45 -544.473863 2 1 iter: 26 04:59:31 -6.87 -4.22 -544.474119 2 1 iter: 27 05:00:27 -7.27 -4.58 -544.474634 2 1 iter: 28 05:01:23 -7.36 -4.59 -544.474269 2 1 iter: 29 05:02:19 -7.27 -4.82 -544.473997 2 1 iter: 30 05:03:15 -7.40 -4.59 -544.474430 2 1 Converged after 30 iterations. Dipole moment: (-58.499547, -53.612690, -0.252762) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +433.265997 Potential: -599.886531 External: +0.000000 XC: -401.919890 Entropy (-ST): -1.808135 Local: +24.970061 -------------------------- Free energy: -545.378498 Extrapolated: -544.474430 Dipole-layer corrected work functions: 5.686603, 6.453460 eV Fermi level: -6.07003 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.16714 0.48356 0 340 -6.14989 0.45978 0 341 -6.08288 0.35472 0 342 -6.03929 0.28249 1 339 -6.15630 0.46882 1 340 -6.13337 0.43551 1 341 -6.07724 0.34534 1 342 -6.05226 0.30380 Gap: 0.021 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00158 0.00551 -0.35153 1 O -0.00040 0.00676 0.49107 2 O -0.45879 -0.00141 -0.66006 3 O 0.46174 -0.00011 -0.66033 4 O 0.00254 0.00617 0.00458 5 O 0.01355 -0.03748 0.22535 6 O -0.01957 0.00118 -0.03570 7 O 0.02110 0.00109 -0.03250 8 O 0.00611 -0.51204 -0.10670 9 O -0.00194 0.00200 0.02638 10 O -0.03200 0.01797 0.04283 11 O 0.02871 0.01391 0.04227 12 O 0.00306 -0.48244 0.06945 13 O 0.20445 -0.09101 -0.06666 14 O 0.00213 -0.00718 -0.34333 15 O 0.00035 -0.00605 0.48614 16 O -0.45561 0.00170 -0.66434 17 O 0.45651 0.00162 -0.66435 18 O -0.00239 -0.00117 0.00965 19 O 0.00415 -0.00624 0.15529 20 O -0.02626 -0.00065 -0.03789 21 O 0.02770 -0.00218 -0.03755 22 O -0.04506 -0.06978 0.14461 23 O 0.00443 0.01606 0.06684 24 O -0.00690 0.00917 0.01686 25 O 0.00177 0.00915 0.01352 26 O -0.09915 0.25891 0.81502 27 O 0.07288 -0.04822 0.05681 28 O -0.04370 -0.05174 0.10640 29 O 0.00348 -0.01367 -0.41088 30 O 0.00056 0.00203 0.47950 31 O -0.45536 -0.00055 -0.66601 32 O 0.45424 -0.00011 -0.66553 33 O 0.00049 0.00171 0.00647 34 O 0.00388 -0.01586 0.50098 35 O -0.02390 -0.00519 -0.03852 36 O 0.02472 -0.00362 -0.03724 37 O -0.00885 -0.13516 0.12550 38 O 0.00036 -0.03772 0.06036 39 O -0.00934 0.00564 0.02537 40 O -0.00279 -0.00518 0.02040 41 O 0.02571 -0.04644 0.11829 42 O 0.05533 0.02961 -0.02626 43 O -0.03274 0.02371 -0.01237 44 O -0.00014 -0.00353 1.40835 45 O 0.00035 0.00408 1.40493 46 O -0.00002 0.00052 1.39896 47 Ru 0.00038 -0.00583 1.63876 48 Ru -0.00302 0.00143 -2.37276 49 Ru 0.00037 -0.01780 0.36685 50 Ru -0.00264 0.01074 -0.37537 51 Ru -0.00786 -0.02224 -0.20234 52 Ru -0.00807 -0.00377 -0.00598 53 Ru -0.00900 0.00907 0.06897 54 Ru -0.00887 -0.04597 -0.67632 55 Ru -0.00008 0.00557 1.64269 56 Ru -0.00087 0.01007 -2.36009 57 Ru 0.00105 0.00200 0.37024 58 Ru -0.00598 0.12231 -0.29367 59 Ru -0.00533 0.05948 0.09198 60 Ru -0.00962 -0.00352 -0.00895 61 Ru 0.05837 0.07417 0.00884 62 Ru 0.00043 0.00014 1.67003 63 Ru 0.00131 -0.01280 -2.36209 64 Ru -0.00269 0.00479 0.41503 65 Ru -0.00963 -0.10356 -0.30867 66 Ru 0.00207 0.00546 -0.30559 67 Ru -0.00459 0.00981 -0.01259 68 Ru -0.02152 -0.02460 -0.00774 69 O -0.00916 -0.03283 -0.12035 70 O -0.10696 0.02977 -0.21838 71 O -0.00913 -0.00855 -0.01550 72 O -0.14915 -0.11120 -0.03313 73 Ti 0.01067 0.44433 0.21544 74 Ti -0.07908 1.04878 -0.87878 75 H 0.21534 -0.23174 0.53319 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197751 -0.008344 20.172172 ( 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 -0.006666 0.055327 23.312272 ( 0.0000, 0.0000, 0.0000) 9 O 3.200275 0.009019 22.715112 ( 0.0000, 0.0000, 0.0000) 10 O 1.251451 1.554053 21.377268 ( 0.0000, 0.0000, 0.0000) 11 O 5.144392 1.553527 21.374116 ( 0.0000, 0.0000, 0.0000) 12 O -0.001009 -0.005334 25.802558 ( 0.0000, 0.0000, 0.0000) 13 O 4.428542 1.550647 24.663978 ( 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 3.198726 3.113518 20.173042 ( 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 -0.009858 3.024881 23.327269 ( 0.0000, 0.0000, 0.0000) 23 O 3.200881 3.094299 22.714526 ( 0.0000, 0.0000, 0.0000) 24 O 1.240763 4.672199 21.427258 ( 0.0000, 0.0000, 0.0000) 25 O 5.154930 4.673312 21.425457 ( 0.0000, 0.0000, 0.0000) 26 O -0.002468 3.099788 25.873929 ( 0.0000, 0.0000, 0.0000) 27 O 4.433285 4.644244 24.608456 ( 0.0000, 0.0000, 0.0000) 28 O 1.955097 4.644370 24.605678 ( 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 3.197378 6.216621 20.183516 ( 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 -0.003104 6.205522 23.431219 ( 0.0000, 0.0000, 0.0000) 38 O 3.198074 6.213237 22.727518 ( 0.0000, 0.0000, 0.0000) 39 O 1.240874 7.760987 21.428136 ( 0.0000, 0.0000, 0.0000) 40 O 5.154676 7.759490 21.426486 ( 0.0000, 0.0000, 0.0000) 41 O -0.000470 6.196267 25.963624 ( 0.0000, 0.0000, 0.0000) 42 O 4.421064 7.779667 24.609828 ( 0.0000, 0.0000, 0.0000) 43 O 1.966703 7.780360 24.605248 ( 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 -0.000597 0.006283 21.409687 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197994 1.551091 21.445240 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193946 -0.007005 24.859267 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006932 1.503689 24.551573 ( 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 -0.000787 3.106096 21.417902 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198286 4.657329 21.454642 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.199790 3.104292 24.836726 ( 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 0.000641 6.216453 21.435322 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198597 7.775029 21.455996 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193386 6.221032 24.800481 ( 0.0000, 0.0000, 0.0000) 69 O 3.183724 6.192824 26.500219 ( 0.0000, 0.0000, 0.0000) 70 O 3.185673 3.120177 26.551148 ( 0.0000, 0.0000, 0.0000) 71 O 3.193493 -0.007714 26.554101 ( 0.0000, 0.0000, 0.0000) 72 O 1.960541 1.547298 24.646513 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002553 7.730959 24.868812 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.010478 4.815523 24.801009 ( 0.0000, 0.0000, 0.0000) 75 H 0.712957 3.069688 26.526621 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:05:30 -1.85 +inf -544.748574 4 1 iter: 2 05:06:26 -2.42 -2.66 -548.082465 4 1 iter: 3 05:07:22 -2.55 -1.79 -546.613930 3 1 iter: 4 05:08:18 -3.26 -1.97 -544.958735 4 1 iter: 5 05:09:14 -3.56 -2.39 -544.758766 3 1 iter: 6 05:10:11 -3.73 -2.62 -544.623286 3 1 iter: 7 05:11:06 -4.22 -2.99 -544.608455 2 1 iter: 8 05:12:03 -4.25 -3.02 -544.583189 3 1 iter: 9 05:12:59 -4.65 -2.93 -544.588514 3 1 iter: 10 05:13:55 -4.34 -3.31 -544.588743 2 1 iter: 11 05:14:51 -4.54 -3.14 -544.587556 3 1 iter: 12 05:15:47 -4.47 -2.87 -544.587797 2 1 iter: 13 05:16:43 -4.68 -3.13 -544.587089 3 1 iter: 14 05:17:39 -4.93 -3.23 -544.577449 3 1 iter: 15 05:18:35 -5.23 -3.48 -544.573857 2 1 iter: 16 05:19:31 -5.38 -3.60 -544.577347 2 1 iter: 17 05:20:27 -5.10 -3.60 -544.578791 2 1 iter: 18 05:21:23 -5.70 -3.61 -544.575429 2 1 iter: 19 05:22:19 -6.14 -4.16 -544.575820 2 1 iter: 20 05:23:15 -6.36 -4.02 -544.575039 2 1 iter: 21 05:24:11 -6.52 -4.29 -544.575176 2 1 iter: 22 05:25:07 -6.64 -4.18 -544.575102 2 1 iter: 23 05:26:03 -6.93 -4.39 -544.574587 2 1 iter: 24 05:26:59 -7.18 -4.41 -544.575588 2 1 iter: 25 05:27:55 -7.18 -4.33 -544.575087 2 1 iter: 26 05:28:51 -7.07 -4.39 -544.574406 2 1 iter: 27 05:29:47 -7.78 -4.41 -544.574582 2 1 Converged after 27 iterations. Dipole moment: (-58.173753, -51.886823, -0.275030) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +433.176068 Potential: -599.921860 External: +0.000000 XC: -401.888538 Entropy (-ST): -1.800439 Local: +24.959967 -------------------------- Free energy: -545.474802 Extrapolated: -544.574582 Dipole-layer corrected work functions: 5.686961, 6.521378 eV Fermi level: -6.10417 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.20104 0.48324 0 340 -6.18463 0.46064 0 341 -6.12191 0.36282 0 342 -6.07162 0.27956 1 339 -6.19106 0.46967 1 340 -6.16960 0.43866 1 341 -6.11116 0.34499 1 342 -6.08788 0.30624 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00145 0.00550 -0.35089 1 O -0.00051 0.00746 0.49360 2 O -0.45929 -0.00137 -0.65999 3 O 0.46233 -0.00009 -0.66026 4 O 0.00175 0.00897 0.00604 5 O 0.01302 -0.03216 0.17033 6 O -0.02046 0.00114 -0.03482 7 O 0.02190 0.00074 -0.03162 8 O 0.00237 -0.44670 -0.14853 9 O -0.00137 -0.00003 0.00735 10 O -0.03458 0.00996 0.04846 11 O 0.02386 0.00904 0.04789 12 O 0.00568 -0.32842 0.02764 13 O 0.14792 -0.09053 -0.10323 14 O 0.00211 -0.00506 -0.34238 15 O 0.00047 -0.00643 0.48733 16 O -0.45565 0.00215 -0.66493 17 O 0.45652 0.00202 -0.66491 18 O -0.00265 -0.00258 0.00505 19 O 0.00347 -0.00281 0.15140 20 O -0.02746 -0.00054 -0.03734 21 O 0.02877 -0.00197 -0.03712 22 O -0.03812 -0.07201 -0.01712 23 O 0.00719 0.00827 0.04127 24 O -0.00101 0.01261 0.00518 25 O -0.00430 0.01263 0.00244 26 O -0.08148 0.19672 0.30540 27 O -0.08294 -0.05154 0.03201 28 O 0.09371 -0.04884 0.06332 29 O 0.00344 -0.01195 -0.41254 30 O 0.00045 0.00139 0.48104 31 O -0.45541 -0.00085 -0.66661 32 O 0.45432 -0.00039 -0.66608 33 O -0.00008 -0.00257 0.00485 34 O 0.00399 -0.01439 0.47544 35 O -0.02504 -0.00505 -0.03768 36 O 0.02579 -0.00354 -0.03624 37 O -0.00906 -0.08505 -0.07479 38 O -0.00051 -0.02961 0.03609 39 O 0.00108 -0.00530 -0.00273 40 O -0.00970 -0.01092 -0.00970 41 O 0.01562 0.14899 0.09517 42 O -0.01324 0.03222 -0.03733 43 O 0.03128 0.02605 -0.02091 44 O -0.00018 -0.00339 1.40543 45 O 0.00045 0.00406 1.40230 46 O -0.00011 0.00044 1.39590 47 Ru 0.00040 -0.00656 1.63945 48 Ru -0.00317 0.00110 -2.37656 49 Ru 0.00090 -0.01755 0.35976 50 Ru -0.00310 0.01929 -0.37065 51 Ru -0.00337 -0.05714 -0.17848 52 Ru -0.00646 0.00496 0.01038 53 Ru -0.00288 -0.01371 0.04413 54 Ru 0.03176 0.34182 0.13033 55 Ru -0.00009 0.00678 1.64239 56 Ru -0.00091 0.01112 -2.36331 57 Ru 0.00086 0.00152 0.36706 58 Ru -0.00575 0.10558 -0.29922 59 Ru -0.00237 0.01490 0.09509 60 Ru -0.00892 -0.00091 0.01925 61 Ru 0.00585 0.10379 0.02466 62 Ru 0.00040 0.00027 1.67029 63 Ru 0.00148 -0.01332 -2.36588 64 Ru -0.00234 0.00484 0.40814 65 Ru -0.00954 -0.09719 -0.32529 66 Ru -0.00054 0.01579 -0.23593 67 Ru -0.00426 0.00374 0.03233 68 Ru -0.02259 -0.07471 -0.02367 69 O 0.00316 -0.02708 -0.06976 70 O -0.07904 0.00932 -0.17553 71 O -0.00548 -0.00389 0.02359 72 O -0.06711 -0.12169 -0.06589 73 Ti 0.00584 0.40892 0.31312 74 Ti 0.01882 0.38675 -0.55009 75 H 0.11998 -0.20790 0.40937 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HTi O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197826 -0.008059 20.172382 ( 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 -0.006516 0.038468 23.308541 ( 0.0000, 0.0000, 0.0000) 9 O 3.200206 0.009037 22.715603 ( 0.0000, 0.0000, 0.0000) 10 O 1.250231 1.554509 21.378893 ( 0.0000, 0.0000, 0.0000) 11 O 5.145363 1.553882 21.375719 ( 0.0000, 0.0000, 0.0000) 12 O -0.000843 -0.019425 25.804822 ( 0.0000, 0.0000, 0.0000) 13 O 4.434878 1.547835 24.661169 ( 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 3.198628 3.113432 20.173318 ( 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 -0.011324 3.022527 23.330188 ( 0.0000, 0.0000, 0.0000) 23 O 3.201083 3.094729 22.716493 ( 0.0000, 0.0000, 0.0000) 24 O 1.240684 4.672608 21.427622 ( 0.0000, 0.0000, 0.0000) 25 O 5.154812 4.673719 21.425697 ( 0.0000, 0.0000, 0.0000) 26 O -0.005738 3.108502 25.896623 ( 0.0000, 0.0000, 0.0000) 27 O 4.433546 4.642263 24.610226 ( 0.0000, 0.0000, 0.0000) 28 O 1.955391 4.642424 24.608903 ( 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 3.197381 6.216619 20.183711 ( 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 -0.003395 6.201184 23.431812 ( 0.0000, 0.0000, 0.0000) 38 O 3.198060 6.211987 22.729316 ( 0.0000, 0.0000, 0.0000) 39 O 1.240758 7.760975 21.428426 ( 0.0000, 0.0000, 0.0000) 40 O 5.154404 7.759175 21.426554 ( 0.0000, 0.0000, 0.0000) 41 O 0.000305 6.197116 25.967380 ( 0.0000, 0.0000, 0.0000) 42 O 4.421560 7.780669 24.608733 ( 0.0000, 0.0000, 0.0000) 43 O 1.966905 7.781157 24.604710 ( 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 -0.000808 0.005005 21.403237 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197739 1.551152 21.445458 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193860 -0.007395 24.860613 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006527 1.505173 24.539160 ( 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 -0.000959 3.107398 21.420901 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197968 4.657206 21.454891 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201063 3.106641 24.834875 ( 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 0.000651 6.216872 21.425652 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198450 7.775268 21.456508 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192715 6.220121 24.798982 ( 0.0000, 0.0000, 0.0000) 69 O 3.183638 6.191693 26.497597 ( 0.0000, 0.0000, 0.0000) 70 O 3.182176 3.120861 26.546261 ( 0.0000, 0.0000, 0.0000) 71 O 3.193222 -0.007909 26.554818 ( 0.0000, 0.0000, 0.0000) 72 O 1.956640 1.543465 24.645021 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002300 7.747024 24.877937 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.011622 4.844501 24.773460 ( 0.0000, 0.0000, 0.0000) 75 H 0.719242 3.061509 26.544415 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 05:32:01 -1.88 +inf -545.237479 4 1 iter: 2 05:32:57 -1.75 -2.26 -587.531340 37 1 iter: 3 05:33:53 -1.97 -1.37 -545.012970 35 1 iter: 4 05:34:49 -2.72 -2.35 -544.863275 4 1 iter: 5 05:35:45 -3.48 -2.57 -544.688102 4 1 iter: 6 05:36:41 -3.86 -2.84 -544.643728 2 1 iter: 7 05:37:37 -4.32 -2.99 -544.636201 3 1 iter: 8 05:38:33 -4.27 -3.04 -544.653199 3 1 iter: 9 05:39:29 -4.34 -3.03 -544.629907 3 1 iter: 10 05:40:25 -4.18 -3.16 -544.635938 3 1 iter: 11 05:41:21 -4.49 -3.21 -544.636581 3 1 iter: 12 05:42:17 -4.32 -2.81 -544.635857 3 1 iter: 13 05:43:13 -4.61 -3.18 -544.634407 2 1 iter: 14 05:44:09 -4.87 -3.27 -544.620855 3 1 iter: 15 05:45:05 -5.04 -3.41 -544.619886 2 1 iter: 16 05:46:01 -5.34 -3.64 -544.621883 2 1 iter: 17 05:46:57 -5.29 -3.43 -544.627965 2 1 iter: 18 05:47:53 -5.66 -3.49 -544.623496 2 1 iter: 19 05:48:49 -6.25 -4.03 -544.622524 2 1 iter: 20 05:49:45 -6.24 -4.18 -544.622563 2 1 iter: 21 05:50:41 -6.58 -4.23 -544.623763 2 1 iter: 22 05:51:37 -6.50 -4.14 -544.622822 2 1 iter: 23 05:52:33 -6.54 -4.28 -544.621822 2 1 iter: 24 05:53:29 -6.62 -3.92 -544.622990 2 1 iter: 25 05:54:25 -6.76 -4.40 -544.623229 2 1 iter: 26 05:55:21 -6.74 -4.21 -544.622665 2 1 iter: 27 05:56:17 -6.94 -4.74 -544.622984 2 1 iter: 28 05:57:14 -7.33 -4.70 -544.622747 2 1 iter: 29 05:58:10 -7.37 -4.87 -544.622563 2 1 iter: 30 05:59:05 -8.12 -4.75 -544.622788 2 1 Converged after 30 iterations. Dipole moment: (-57.908258, -49.499209, -0.294961) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +432.953257 Potential: -599.794598 External: +0.000000 XC: -401.846839 Entropy (-ST): -1.789374 Local: +24.960079 -------------------------- Free energy: -545.517475 Extrapolated: -544.622788 Dipole-layer corrected work functions: 5.686299, 6.581185 eV Fermi level: -6.13374 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.23171 0.48469 0 340 -6.21536 0.46228 0 341 -6.15447 0.36776 0 342 -6.09910 0.27616 1 339 -6.22197 0.47152 1 340 -6.20093 0.44128 1 341 -6.14097 0.34537 1 342 -6.11856 0.30808 Gap: 0.019 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00139 0.00512 -0.34873 1 O -0.00061 0.00810 0.49691 2 O -0.45885 -0.00141 -0.65928 3 O 0.46195 -0.00014 -0.65953 4 O 0.00038 0.01195 0.01264 5 O 0.01232 -0.03465 0.10991 6 O -0.02079 0.00118 -0.03306 7 O 0.02215 0.00054 -0.02992 8 O 0.00562 -0.33366 -0.08655 9 O -0.00139 -0.00257 -0.01952 10 O -0.03053 -0.00402 0.04291 11 O 0.01678 -0.00365 0.04060 12 O 0.00821 -0.03321 0.07075 13 O 0.04029 -0.05553 -0.09901 14 O 0.00219 -0.00204 -0.34097 15 O 0.00055 -0.00689 0.48763 16 O -0.45499 0.00270 -0.66471 17 O 0.45584 0.00249 -0.66467 18 O -0.00340 -0.00549 0.00237 19 O 0.00337 -0.00194 0.16845 20 O -0.02843 -0.00013 -0.03565 21 O 0.02954 -0.00145 -0.03555 22 O -0.01803 -0.02738 -0.11295 23 O 0.00694 -0.00269 0.01462 24 O 0.00614 0.01254 -0.00995 25 O -0.01202 0.01299 -0.01259 26 O 0.06910 0.07105 0.00705 27 O -0.15680 -0.03102 -0.00842 28 O 0.14610 -0.02191 -0.00150 29 O 0.00329 -0.01329 -0.41259 30 O 0.00030 0.00083 0.48242 31 O -0.45488 -0.00110 -0.66631 32 O 0.45383 -0.00060 -0.66574 33 O -0.00118 -0.00517 0.00618 34 O 0.00407 -0.01191 0.42500 35 O -0.02609 -0.00528 -0.03507 36 O 0.02669 -0.00384 -0.03350 37 O -0.00674 0.01795 -0.30195 38 O -0.00275 -0.01742 0.00974 39 O 0.01790 -0.01635 -0.04461 40 O -0.02241 -0.01676 -0.05213 41 O 0.00524 0.23994 -0.02199 42 O -0.07744 0.01482 -0.04102 43 O 0.08111 0.01389 -0.02807 44 O -0.00020 -0.00343 1.40728 45 O 0.00054 0.00441 1.40477 46 O -0.00023 0.00004 1.39769 47 Ru 0.00041 -0.00699 1.63911 48 Ru -0.00330 0.00043 -2.37388 49 Ru 0.00145 -0.01824 0.35874 50 Ru -0.00346 0.03359 -0.37096 51 Ru -0.00135 -0.05681 -0.06846 52 Ru -0.00437 0.00584 0.02509 53 Ru 0.01588 -0.03582 0.06026 54 Ru 0.05090 0.39578 0.50744 55 Ru -0.00015 0.00835 1.64134 56 Ru -0.00092 0.01253 -2.36105 57 Ru 0.00076 0.00135 0.36862 58 Ru -0.00536 0.08460 -0.30657 59 Ru -0.00386 -0.01858 0.06969 60 Ru -0.00511 0.00133 0.03393 61 Ru -0.01074 0.04265 0.03559 62 Ru 0.00038 0.00011 1.66998 63 Ru 0.00160 -0.01372 -2.36379 64 Ru -0.00180 0.00559 0.40721 65 Ru -0.00912 -0.08738 -0.34690 66 Ru -0.00439 0.01849 -0.15072 67 Ru -0.00328 -0.00079 0.06374 68 Ru -0.00760 -0.06847 0.02324 69 O 0.01363 -0.01299 -0.05762 70 O -0.07622 -0.01271 -0.15148 71 O -0.00309 0.00240 0.01089 72 O 0.01540 -0.08254 -0.06777 73 Ti 0.00194 0.23568 0.26419 74 Ti 0.04113 -0.09610 0.01774 75 H -0.05939 -0.15066 0.21553 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HTi O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197850 -0.007798 20.172645 ( 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 -0.006373 0.029126 23.306612 ( 0.0000, 0.0000, 0.0000) 9 O 3.200163 0.008997 22.715389 ( 0.0000, 0.0000, 0.0000) 10 O 1.249452 1.554542 21.379949 ( 0.0000, 0.0000, 0.0000) 11 O 5.145874 1.553890 21.376729 ( 0.0000, 0.0000, 0.0000) 12 O -0.000672 -0.023197 25.806771 ( 0.0000, 0.0000, 0.0000) 13 O 4.437029 1.546422 24.659051 ( 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 3.198547 3.113318 20.173431 ( 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 -0.011949 3.021638 23.329465 ( 0.0000, 0.0000, 0.0000) 23 O 3.201235 3.094791 22.717227 ( 0.0000, 0.0000, 0.0000) 24 O 1.240774 4.672904 21.427549 ( 0.0000, 0.0000, 0.0000) 25 O 5.154577 4.674021 21.425547 ( 0.0000, 0.0000, 0.0000) 26 O -0.004987 3.111853 25.903912 ( 0.0000, 0.0000, 0.0000) 27 O 4.431443 4.641278 24.610564 ( 0.0000, 0.0000, 0.0000) 28 O 1.957424 4.641597 24.609712 ( 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 3.197361 6.216545 20.183859 ( 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 -0.003565 6.200365 23.427185 ( 0.0000, 0.0000, 0.0000) 38 O 3.198009 6.211395 22.729940 ( 0.0000, 0.0000, 0.0000) 39 O 1.241023 7.760715 21.427759 ( 0.0000, 0.0000, 0.0000) 40 O 5.153967 7.758829 21.425716 ( 0.0000, 0.0000, 0.0000) 41 O 0.000592 6.200618 25.967822 ( 0.0000, 0.0000, 0.0000) 42 O 4.420441 7.781093 24.607845 ( 0.0000, 0.0000, 0.0000) 43 O 1.968235 7.781527 24.604156 ( 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 -0.000891 0.003899 21.400775 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197608 1.551253 21.445932 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194137 -0.008120 24.861784 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005692 1.510105 24.542341 ( 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 -0.001079 3.107459 21.422618 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197817 4.657183 21.455471 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201329 3.107542 24.834305 ( 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 0.000579 6.217259 21.420874 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198365 7.775319 21.457633 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192485 6.219135 24.798830 ( 0.0000, 0.0000, 0.0000) 69 O 3.183828 6.191204 26.496167 ( 0.0000, 0.0000, 0.0000) 70 O 3.180017 3.120835 26.543194 ( 0.0000, 0.0000, 0.0000) 71 O 3.193101 -0.007914 26.555229 ( 0.0000, 0.0000, 0.0000) 72 O 1.955875 1.541382 24.643714 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002212 7.754708 24.883997 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.011448 4.851584 24.766629 ( 0.0000, 0.0000, 0.0000) 75 H 0.719569 3.057088 26.552113 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:01:17 -2.69 +inf -544.677762 3 1 iter: 2 06:02:13 -3.25 -3.00 -545.104317 3 1 iter: 3 06:03:09 -3.40 -2.19 -544.877445 3 1 iter: 4 06:04:05 -4.06 -2.46 -544.666746 3 1 iter: 5 06:05:01 -4.64 -3.18 -544.657438 3 1 iter: 6 06:05:57 -4.84 -3.10 -544.645508 3 1 iter: 7 06:06:53 -4.97 -3.52 -544.637044 3 1 iter: 8 06:07:49 -5.54 -3.31 -544.640533 3 1 iter: 9 06:08:45 -5.21 -3.73 -544.641657 2 1 iter: 10 06:09:41 -5.59 -3.67 -544.639361 2 1 iter: 11 06:10:37 -5.52 -3.89 -544.640598 2 1 iter: 12 06:11:33 -5.67 -3.78 -544.639833 2 1 iter: 13 06:12:29 -5.88 -3.77 -544.638464 3 1 iter: 14 06:13:25 -6.39 -4.18 -544.638864 2 1 iter: 15 06:14:21 -6.33 -4.12 -544.639910 2 1 iter: 16 06:15:17 -6.65 -4.11 -544.638826 2 1 iter: 17 06:16:13 -7.02 -4.48 -544.639383 2 1 iter: 18 06:17:09 -7.28 -4.38 -544.639415 2 1 iter: 19 06:18:05 -7.36 -4.53 -544.639418 2 1 iter: 20 06:19:01 -7.34 -4.30 -544.639312 2 1 iter: 21 06:19:57 -7.36 -4.64 -544.639366 2 1 iter: 22 06:20:53 -7.35 -4.66 -544.638985 2 1 iter: 23 06:21:49 -7.75 -4.88 -544.639157 2 1 Converged after 23 iterations. Dipole moment: (-57.969264, -48.404910, -0.294811) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +432.978052 Potential: -599.815479 External: +0.000000 XC: -401.862003 Entropy (-ST): -1.785226 Local: +24.952887 -------------------------- Free energy: -545.531770 Extrapolated: -544.639157 Dipole-layer corrected work functions: 5.686418, 6.580849 eV Fermi level: -6.13363 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.23334 0.48699 0 340 -6.21520 0.46221 0 341 -6.15440 0.36781 0 342 -6.09781 0.27425 1 339 -6.22216 0.47194 1 340 -6.20225 0.44341 1 341 -6.14082 0.34530 1 342 -6.11867 0.30844 Gap: 0.019 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00143 0.00524 -0.34809 1 O -0.00065 0.00855 0.49807 2 O -0.45918 -0.00143 -0.65918 3 O 0.46233 -0.00015 -0.65943 4 O -0.00032 0.01226 0.01862 5 O 0.01217 -0.03852 0.09337 6 O -0.02082 0.00135 -0.03302 7 O 0.02217 0.00064 -0.03004 8 O 0.00954 -0.13570 0.03462 9 O -0.00098 -0.00329 -0.02947 10 O -0.02469 -0.01237 0.03550 11 O 0.01293 -0.01282 0.03299 12 O 0.01002 0.11226 0.14376 13 O -0.00209 -0.03304 -0.06583 14 O 0.00222 -0.00120 -0.34102 15 O 0.00058 -0.00734 0.48667 16 O -0.45535 0.00283 -0.66466 17 O 0.45621 0.00261 -0.66461 18 O -0.00372 -0.00677 0.00424 19 O 0.00339 -0.00484 0.18369 20 O -0.02887 -0.00000 -0.03559 21 O 0.02987 -0.00123 -0.03558 22 O -0.00595 -0.01330 -0.06470 23 O 0.00545 -0.00501 0.00855 24 O 0.00737 0.00736 -0.02000 25 O -0.01376 0.00763 -0.02272 26 O 0.06649 0.05256 -0.04375 27 O -0.10099 -0.01300 -0.01822 28 O 0.08809 -0.00208 -0.02406 29 O 0.00315 -0.01540 -0.41243 30 O 0.00021 0.00074 0.48291 31 O -0.45536 -0.00107 -0.66620 32 O 0.45433 -0.00056 -0.66563 33 O -0.00158 -0.00499 0.00854 34 O 0.00402 -0.01134 0.39377 35 O -0.02670 -0.00554 -0.03432 36 O 0.02718 -0.00414 -0.03271 37 O -0.00992 0.01597 -0.26904 38 O -0.00353 -0.01196 0.00457 39 O 0.02482 -0.01698 -0.06380 40 O -0.02810 -0.01584 -0.06940 41 O 0.00288 0.19463 -0.06056 42 O -0.06790 -0.00173 -0.02728 43 O 0.06630 0.00179 -0.01831 44 O -0.00018 -0.00317 1.40811 45 O 0.00060 0.00433 1.40598 46 O -0.00026 -0.00031 1.39867 47 Ru 0.00040 -0.00651 1.63925 48 Ru -0.00340 0.00007 -2.37454 49 Ru 0.00167 -0.01906 0.36223 50 Ru -0.00345 0.04095 -0.37660 51 Ru -0.00239 -0.04042 0.00302 52 Ru -0.00450 0.00194 0.02212 53 Ru 0.02123 -0.02966 0.02645 54 Ru 0.04711 0.25200 0.38005 55 Ru -0.00019 0.00865 1.64137 56 Ru -0.00094 0.01279 -2.36211 57 Ru 0.00069 0.00155 0.37113 58 Ru -0.00493 0.07542 -0.31463 59 Ru -0.00556 -0.01546 0.03605 60 Ru -0.00369 0.00239 0.02669 61 Ru -0.00978 -0.02654 -0.02893 62 Ru 0.00035 -0.00011 1.67038 63 Ru 0.00161 -0.01343 -2.36458 64 Ru -0.00148 0.00622 0.41025 65 Ru -0.00864 -0.08078 -0.36073 66 Ru -0.00471 0.01051 -0.10127 67 Ru -0.00307 -0.00497 0.05541 68 Ru -0.00082 -0.02914 -0.00600 69 O 0.01632 -0.00819 -0.00644 70 O -0.09268 -0.02122 -0.09145 71 O -0.00205 0.00748 0.03208 72 O 0.03868 -0.04406 -0.04399 73 Ti 0.00110 0.14416 0.10939 74 Ti 0.04607 -0.09633 0.11622 75 H -0.07390 -0.12561 0.19397 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HTi O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197862 -0.007247 20.173392 ( 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 -0.005970 0.018028 23.306491 ( 0.0000, 0.0000, 0.0000) 9 O 3.200098 0.008875 22.714414 ( 0.0000, 0.0000, 0.0000) 10 O 1.248131 1.554226 21.381785 ( 0.0000, 0.0000, 0.0000) 11 O 5.146671 1.553528 21.378458 ( 0.0000, 0.0000, 0.0000) 12 O -0.000254 -0.023384 25.812726 ( 0.0000, 0.0000, 0.0000) 13 O 4.438886 1.544432 24.655678 ( 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 3.198376 3.113035 20.173665 ( 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 -0.012632 3.020549 23.327784 ( 0.0000, 0.0000, 0.0000) 23 O 3.201502 3.094726 22.718143 ( 0.0000, 0.0000, 0.0000) 24 O 1.241048 4.673335 21.426937 ( 0.0000, 0.0000, 0.0000) 25 O 5.154004 4.674463 21.424791 ( 0.0000, 0.0000, 0.0000) 26 O -0.002495 3.116469 25.910818 ( 0.0000, 0.0000, 0.0000) 27 O 4.427543 4.640093 24.610450 ( 0.0000, 0.0000, 0.0000) 28 O 1.960930 4.640839 24.609857 ( 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 3.197301 6.216359 20.184226 ( 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 -0.003993 6.199792 23.416645 ( 0.0000, 0.0000, 0.0000) 38 O 3.197869 6.210548 22.730666 ( 0.0000, 0.0000, 0.0000) 39 O 1.241917 7.760059 21.425461 ( 0.0000, 0.0000, 0.0000) 40 O 5.152828 7.758119 21.423130 ( 0.0000, 0.0000, 0.0000) 41 O 0.000944 6.208120 25.966614 ( 0.0000, 0.0000, 0.0000) 42 O 4.417830 7.781345 24.606434 ( 0.0000, 0.0000, 0.0000) 43 O 1.970985 7.781841 24.603262 ( 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 -0.001044 0.001996 21.398908 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197369 1.551371 21.446908 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194957 -0.009511 24.863218 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.003816 1.519191 24.552594 ( 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 -0.001348 3.107216 21.424905 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197588 4.657216 21.456614 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201428 3.107213 24.832194 ( 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 0.000394 6.217829 21.414007 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198210 7.775227 21.459983 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192293 6.217880 24.798157 ( 0.0000, 0.0000, 0.0000) 69 O 3.184416 6.190543 26.495064 ( 0.0000, 0.0000, 0.0000) 70 O 3.175511 3.120263 26.538707 ( 0.0000, 0.0000, 0.0000) 71 O 3.192936 -0.007705 26.556639 ( 0.0000, 0.0000, 0.0000) 72 O 1.956119 1.538580 24.641600 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002104 7.765287 24.891384 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.010223 4.857358 24.762589 ( 0.0000, 0.0000, 0.0000) 75 H 0.717932 3.049831 26.564210 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:23:59 -2.39 +inf -544.686535 3 1 iter: 2 06:24:55 -3.09 -2.97 -544.765450 3 1 iter: 3 06:25:51 -3.49 -2.74 -544.841758 3 1 iter: 4 06:26:47 -3.81 -2.38 -544.695091 3 1 iter: 5 06:27:43 -4.33 -2.83 -544.665979 3 1 iter: 6 06:28:39 -4.68 -3.30 -544.660538 3 1 iter: 7 06:29:35 -4.74 -3.39 -544.654004 3 1 iter: 8 06:30:31 -4.97 -3.32 -544.655506 3 1 iter: 9 06:31:27 -5.24 -3.69 -544.657523 2 1 iter: 10 06:32:23 -5.42 -3.75 -544.655809 3 1 iter: 11 06:33:19 -5.50 -3.62 -544.656474 3 1 iter: 12 06:34:15 -5.29 -3.83 -544.656396 3 1 iter: 13 06:35:11 -5.63 -4.04 -544.653254 2 1 iter: 14 06:36:07 -5.89 -3.43 -544.655823 2 1 iter: 15 06:37:03 -6.42 -4.24 -544.655672 2 1 iter: 16 06:37:59 -6.53 -4.29 -544.655571 2 1 iter: 17 06:38:55 -6.60 -4.30 -544.656156 2 1 iter: 18 06:39:51 -6.81 -4.28 -544.656239 2 1 iter: 19 06:40:47 -7.30 -4.37 -544.655664 2 1 iter: 20 06:41:43 -7.19 -4.39 -544.656129 2 1 iter: 21 06:42:39 -7.02 -4.64 -544.656483 2 1 iter: 22 06:43:35 -7.05 -4.37 -544.656177 2 1 iter: 23 06:44:31 -7.38 -4.63 -544.656213 2 1 iter: 24 06:45:27 -7.61 -4.90 -544.656189 2 1 Converged after 24 iterations. Dipole moment: (-58.213584, -47.379132, -0.290812) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +432.591284 Potential: -599.492922 External: +0.000000 XC: -401.806621 Entropy (-ST): -1.780887 Local: +24.942513 -------------------------- Free energy: -545.546633 Extrapolated: -544.656189 Dipole-layer corrected work functions: 5.686080, 6.568378 eV Fermi level: -6.12723 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.22966 0.49054 0 340 -6.20893 0.46240 0 341 -6.14621 0.36487 0 342 -6.08994 0.27190 1 339 -6.21632 0.47272 1 340 -6.19714 0.44533 1 341 -6.13478 0.34591 1 342 -6.11226 0.30844 Gap: 0.019 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00151 0.00619 -0.34651 1 O -0.00071 0.00906 0.50067 2 O -0.45877 -0.00147 -0.65877 3 O 0.46201 -0.00013 -0.65904 4 O -0.00131 0.00965 0.02522 5 O 0.01193 -0.04322 0.08920 6 O -0.02110 0.00169 -0.03255 7 O 0.02244 0.00086 -0.02996 8 O 0.00982 0.06670 0.18771 9 O -0.00003 -0.00434 -0.02994 10 O -0.01201 -0.02150 0.02223 11 O 0.00396 -0.02326 0.02065 12 O 0.01173 0.24439 0.22742 13 O -0.04015 -0.00309 -0.01064 14 O 0.00228 -0.00169 -0.33955 15 O 0.00067 -0.00797 0.48622 16 O -0.45492 0.00305 -0.66419 17 O 0.45581 0.00279 -0.66415 18 O -0.00408 -0.00721 0.00691 19 O 0.00342 -0.01132 0.20836 20 O -0.02937 -0.00002 -0.03466 21 O 0.03017 -0.00107 -0.03488 22 O 0.01156 -0.00084 0.03347 23 O 0.00326 -0.00403 0.00415 24 O 0.00531 -0.00283 -0.03185 25 O -0.01223 -0.00311 -0.03396 26 O 0.08847 0.03535 -0.04982 27 O 0.01919 0.00596 -0.02371 28 O -0.02685 0.02478 -0.04945 29 O 0.00294 -0.01821 -0.41192 30 O 0.00005 0.00089 0.48517 31 O -0.45507 -0.00111 -0.66566 32 O 0.45407 -0.00056 -0.66512 33 O -0.00173 -0.00458 0.00895 34 O 0.00390 -0.01213 0.34332 35 O -0.02780 -0.00591 -0.03227 36 O 0.02807 -0.00457 -0.03067 37 O -0.00884 -0.03807 -0.13977 38 O -0.00421 -0.00283 0.00394 39 O 0.02552 -0.01076 -0.07446 40 O -0.02650 -0.00627 -0.07326 41 O 0.00338 0.10131 -0.09086 42 O -0.00767 -0.02014 -0.00009 43 O 0.00874 -0.00984 0.00190 44 O -0.00013 -0.00289 1.40969 45 O 0.00068 0.00415 1.40796 46 O -0.00028 -0.00072 1.40048 47 Ru 0.00036 -0.00575 1.63886 48 Ru -0.00361 -0.00053 -2.37128 49 Ru 0.00199 -0.02064 0.37381 50 Ru -0.00319 0.04907 -0.38072 51 Ru -0.00418 -0.01268 0.09317 52 Ru -0.00566 -0.00578 0.00582 53 Ru 0.02056 -0.01596 0.01608 54 Ru 0.02514 0.01058 0.08461 55 Ru -0.00026 0.00881 1.64063 56 Ru -0.00101 0.01303 -2.35993 57 Ru 0.00042 0.00264 0.37865 58 Ru -0.00415 0.06370 -0.32543 59 Ru -0.00797 -0.00064 -0.00661 60 Ru -0.00282 0.00243 0.00430 61 Ru 0.00355 -0.09210 -0.09075 62 Ru 0.00029 -0.00035 1.67021 63 Ru 0.00158 -0.01284 -2.36198 64 Ru -0.00095 0.00682 0.42034 65 Ru -0.00780 -0.06959 -0.37589 66 Ru -0.00419 -0.00935 -0.03302 67 Ru -0.00344 -0.00929 0.01721 68 Ru 0.00636 0.00922 0.00201 69 O 0.01722 -0.00353 0.01968 70 O -0.10632 -0.03539 -0.01219 71 O -0.00256 0.01259 0.02257 72 O 0.05351 0.01325 -0.00612 73 Ti -0.00086 0.07236 -0.11304 74 Ti 0.03702 0.00338 0.11496 75 H -0.10338 -0.08263 0.14678 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O HTi O O O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197844 -0.006760 20.174279 ( 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 -0.005576 0.012715 23.309753 ( 0.0000, 0.0000, 0.0000) 9 O 3.200063 0.008723 22.713331 ( 0.0000, 0.0000, 0.0000) 10 O 1.247167 1.553650 21.383241 ( 0.0000, 0.0000, 0.0000) 11 O 5.147182 1.552897 21.379827 ( 0.0000, 0.0000, 0.0000) 12 O 0.000200 -0.019053 25.820212 ( 0.0000, 0.0000, 0.0000) 13 O 4.439205 1.543213 24.653534 ( 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 3.198203 3.112743 20.173921 ( 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 -0.012801 3.019888 23.327342 ( 0.0000, 0.0000, 0.0000) 23 O 3.201717 3.094619 22.718729 ( 0.0000, 0.0000, 0.0000) 24 O 1.241294 4.673523 21.425998 ( 0.0000, 0.0000, 0.0000) 25 O 5.153460 4.674652 21.423734 ( 0.0000, 0.0000, 0.0000) 26 O 0.000678 3.119677 25.913440 ( 0.0000, 0.0000, 0.0000) 27 O 4.425622 4.639520 24.609933 ( 0.0000, 0.0000, 0.0000) 28 O 1.962500 4.640874 24.608991 ( 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 3.197236 6.216165 20.184592 ( 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 -0.004385 6.198703 23.408085 ( 0.0000, 0.0000, 0.0000) 38 O 3.197712 6.210026 22.731145 ( 0.0000, 0.0000, 0.0000) 39 O 1.242882 7.759497 21.422799 ( 0.0000, 0.0000, 0.0000) 40 O 5.151711 7.757617 21.420336 ( 0.0000, 0.0000, 0.0000) 41 O 0.001207 6.214418 25.964276 ( 0.0000, 0.0000, 0.0000) 42 O 4.416277 7.781138 24.605633 ( 0.0000, 0.0000, 0.0000) 43 O 1.972661 7.781860 24.602791 ( 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 -0.001205 0.000652 21.399542 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197126 1.551331 21.447546 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195784 -0.010591 24.864478 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002293 1.525000 24.560521 ( 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 -0.001645 3.107056 21.426125 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197403 4.657280 21.457332 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201537 3.105481 24.829571 ( 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 0.000213 6.217965 21.409528 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198056 7.775003 21.461600 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192290 6.217194 24.798016 ( 0.0000, 0.0000, 0.0000) 69 O 3.185071 6.190104 26.494645 ( 0.0000, 0.0000, 0.0000) 70 O 3.171034 3.119260 26.535794 ( 0.0000, 0.0000, 0.0000) 71 O 3.192793 -0.007357 26.557732 ( 0.0000, 0.0000, 0.0000) 72 O 1.957272 1.537209 24.640246 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002062 7.772730 24.893611 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.008810 4.860226 24.762490 ( 0.0000, 0.0000, 0.0000) 75 H 0.714949 3.044225 26.573612 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 06:47:36 -2.68 +inf -544.934941 3 1 iter: 2 06:48:32 -1.90 -2.32 -576.604260 4 1 iter: 3 06:49:28 -2.17 -1.38 -545.319905 4 1 iter: 4 06:50:24 -2.74 -2.31 -544.776353 3 1 iter: 5 06:51:21 -3.36 -2.71 -544.727707 3 1 iter: 6 06:52:17 -3.61 -2.89 -544.678625 3 1 iter: 7 06:53:13 -3.84 -3.10 -544.662652 2 1 iter: 8 06:54:09 -4.69 -3.08 -544.680016 3 1 iter: 9 06:55:04 -4.85 -3.15 -544.666069 2 1 iter: 10 06:56:00 -5.08 -3.56 -544.664516 2 1 iter: 11 06:56:56 -5.26 -3.81 -544.666602 2 1 iter: 12 06:57:52 -5.58 -3.78 -544.664183 3 1 iter: 13 06:58:48 -5.68 -3.77 -544.666189 3 1 iter: 14 06:59:44 -5.67 -3.93 -544.665309 3 1 iter: 15 07:00:40 -5.78 -4.00 -544.663074 2 1 iter: 16 07:01:36 -6.16 -3.54 -544.664294 2 1 iter: 17 07:02:33 -6.67 -4.23 -544.664200 2 1 iter: 18 07:03:29 -6.84 -4.21 -544.664214 2 1 iter: 19 07:04:25 -7.15 -4.39 -544.664710 2 1 iter: 20 07:05:21 -7.24 -4.37 -544.664637 2 1 iter: 21 07:06:17 -7.36 -4.61 -544.664209 2 1 iter: 22 07:07:13 -7.12 -4.32 -544.665244 2 1 iter: 23 07:08:09 -7.24 -4.42 -544.664747 2 1 iter: 24 07:09:05 -7.62 -4.99 -544.664874 2 1 Converged after 24 iterations. Dipole moment: (-58.513048, -47.221014, -0.286604) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +432.065129 Potential: -599.055543 External: +0.000000 XC: -401.720922 Entropy (-ST): -1.780210 Local: +24.936566 -------------------------- Free energy: -545.554979 Extrapolated: -544.664874 Dipole-layer corrected work functions: 5.686526, 6.556059 eV Fermi level: -6.12129 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.22533 0.49261 0 340 -6.20286 0.46221 0 341 -6.13854 0.36201 0 342 -6.08348 0.27105 1 339 -6.21045 0.47281 1 340 -6.19153 0.44580 1 341 -6.12892 0.34604 1 342 -6.10610 0.30806 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00157 0.00749 -0.34562 1 O -0.00078 0.00930 0.50230 2 O -0.45861 -0.00140 -0.66023 3 O 0.46191 -0.00001 -0.66054 4 O -0.00207 0.00670 0.02337 5 O 0.01174 -0.04503 0.10290 6 O -0.02164 0.00191 -0.03222 7 O 0.02294 0.00092 -0.03003 8 O 0.00923 0.11367 0.23121 9 O 0.00058 -0.00477 -0.02136 10 O -0.00608 -0.02383 0.01887 11 O -0.00017 -0.02573 0.01722 12 O 0.01461 0.24660 0.24442 13 O -0.04084 0.00870 0.02196 14 O 0.00230 -0.00357 -0.33917 15 O 0.00077 -0.00830 0.48612 16 O -0.45452 0.00327 -0.66561 17 O 0.45544 0.00300 -0.66557 18 O -0.00448 -0.00780 0.00733 19 O 0.00311 -0.01704 0.22305 20 O -0.02943 -0.00016 -0.03415 21 O 0.03007 -0.00100 -0.03467 22 O 0.02129 -0.00027 0.07960 23 O 0.00169 -0.00236 0.00449 24 O 0.00316 -0.01231 -0.03788 25 O -0.00983 -0.01327 -0.03904 26 O 0.10168 0.03114 -0.02175 27 O 0.08929 0.01201 -0.01829 28 O -0.08335 0.03487 -0.05450 29 O 0.00279 -0.01955 -0.41129 30 O -0.00008 0.00109 0.48714 31 O -0.45483 -0.00133 -0.66710 32 O 0.45384 -0.00077 -0.66657 33 O -0.00155 -0.00446 0.00471 34 O 0.00375 -0.01462 0.30821 35 O -0.02891 -0.00609 -0.03095 36 O 0.02902 -0.00482 -0.02933 37 O 0.00560 -0.08525 -0.00404 38 O -0.00404 0.00388 0.00563 39 O 0.01280 -0.00181 -0.06300 40 O -0.01202 0.00605 -0.05606 41 O 0.00622 0.05698 -0.11046 42 O 0.04021 -0.02564 0.01718 43 O -0.03166 -0.01435 0.01688 44 O -0.00007 -0.00277 1.40917 45 O 0.00076 0.00390 1.40757 46 O -0.00028 -0.00083 1.40009 47 Ru 0.00032 -0.00517 1.63688 48 Ru -0.00381 -0.00091 -2.37201 49 Ru 0.00226 -0.02162 0.38327 50 Ru -0.00282 0.05004 -0.37825 51 Ru -0.00462 0.00653 0.11788 52 Ru -0.00709 -0.00907 -0.00843 53 Ru 0.01281 0.00087 -0.00666 54 Ru 0.00919 -0.12565 -0.08905 55 Ru -0.00031 0.00870 1.63831 56 Ru -0.00109 0.01306 -2.36157 57 Ru 0.00011 0.00384 0.38355 58 Ru -0.00348 0.05872 -0.33289 59 Ru -0.00745 0.00721 -0.02260 60 Ru -0.00391 0.00271 -0.01432 61 Ru 0.00898 -0.08842 -0.09498 62 Ru 0.00023 -0.00046 1.66782 63 Ru 0.00156 -0.01237 -2.36333 64 Ru -0.00055 0.00677 0.42714 65 Ru -0.00709 -0.06037 -0.38204 66 Ru -0.00291 -0.02091 0.00483 67 Ru -0.00377 -0.01413 -0.01958 68 Ru 0.00802 0.01041 -0.00416 69 O 0.01683 -0.00053 0.03673 70 O -0.10038 -0.04472 0.01911 71 O -0.00274 0.01586 0.02329 72 O 0.04655 0.03487 0.00934 73 Ti -0.00013 0.08070 -0.18615 74 Ti 0.02523 0.07385 0.06805 75 H -0.12470 -0.06227 0.12114 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197770 -0.005828 20.176185 ( 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 -0.004750 0.004942 23.319351 ( 0.0000, 0.0000, 0.0000) 9 O 3.200018 0.008374 22.711228 ( 0.0000, 0.0000, 0.0000) 10 O 1.245408 1.552241 21.386141 ( 0.0000, 0.0000, 0.0000) 11 O 5.148048 1.551361 21.382543 ( 0.0000, 0.0000, 0.0000) 12 O 0.001289 -0.007949 25.837411 ( 0.0000, 0.0000, 0.0000) 13 O 4.439289 1.541191 24.650359 ( 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 3.197818 3.112093 20.174492 ( 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 -0.012668 3.018608 23.328188 ( 0.0000, 0.0000, 0.0000) 23 O 3.202113 3.094421 22.719875 ( 0.0000, 0.0000, 0.0000) 24 O 1.241743 4.673536 21.423656 ( 0.0000, 0.0000, 0.0000) 25 O 5.152378 4.674640 21.421180 ( 0.0000, 0.0000, 0.0000) 26 O 0.007858 3.125854 25.917545 ( 0.0000, 0.0000, 0.0000) 27 O 4.424339 4.638725 24.608813 ( 0.0000, 0.0000, 0.0000) 28 O 1.963491 4.641585 24.606553 ( 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 3.197099 6.215742 20.185248 ( 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 -0.004760 6.194735 23.394638 ( 0.0000, 0.0000, 0.0000) 38 O 3.197373 6.209241 22.732124 ( 0.0000, 0.0000, 0.0000) 39 O 1.244586 7.758599 21.417289 ( 0.0000, 0.0000, 0.0000) 40 O 5.149772 7.757002 21.414778 ( 0.0000, 0.0000, 0.0000) 41 O 0.001823 6.226325 25.958167 ( 0.0000, 0.0000, 0.0000) 42 O 4.414834 7.780356 24.604669 ( 0.0000, 0.0000, 0.0000) 43 O 1.974601 7.781657 24.602395 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.001565 -0.001453 21.402582 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196556 1.551077 21.448336 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197311 -0.012237 24.866475 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000390 1.532605 24.571847 ( 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 -0.002274 3.106978 21.427889 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196983 4.657447 21.458135 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.201901 3.101433 24.823946 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000137 6.217734 21.401975 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197712 7.774313 21.463649 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192390 6.215856 24.797810 ( 0.0000, 0.0000, 0.0000) 69 O 3.186497 6.189344 26.494465 ( 0.0000, 0.0000, 0.0000) 70 O 3.161594 3.116635 26.530773 ( 0.0000, 0.0000, 0.0000) 71 O 3.192487 -0.006450 26.559942 ( 0.0000, 0.0000, 0.0000) 72 O 1.959897 1.535416 24.638057 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001969 7.787769 24.894258 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.006014 4.866951 24.762645 ( 0.0000, 0.0000, 0.0000) 75 H 0.707605 3.033409 26.592278 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:11:14 -2.20 +inf -545.011658 3 1 iter: 2 07:12:11 -1.80 -2.28 -581.796360 4 1 iter: 3 07:13:06 -2.07 -1.36 -545.538897 4 1 iter: 4 07:14:03 -2.60 -2.26 -544.799596 3 1 iter: 5 07:14:59 -3.23 -2.70 -544.746266 3 1 iter: 6 07:15:55 -3.46 -2.86 -544.685916 3 1 iter: 7 07:16:51 -3.78 -3.06 -544.678378 3 1 iter: 8 07:17:47 -4.43 -2.97 -544.718214 3 1 iter: 9 07:18:43 -4.54 -2.87 -544.680091 3 1 iter: 10 07:19:39 -4.71 -3.35 -544.678167 2 1 iter: 11 07:20:35 -4.86 -3.52 -544.678693 2 1 iter: 12 07:21:31 -5.23 -3.62 -544.675783 3 1 iter: 13 07:22:26 -5.19 -3.52 -544.679240 3 1 iter: 14 07:23:22 -5.19 -3.72 -544.676815 3 1 iter: 15 07:24:18 -5.21 -3.96 -544.675924 2 1 iter: 16 07:25:14 -5.58 -3.18 -544.676030 2 1 iter: 17 07:26:11 -6.07 -3.96 -544.676095 2 1 iter: 18 07:27:06 -6.55 -4.17 -544.675842 2 1 iter: 19 07:28:03 -6.49 -4.03 -544.676990 2 1 iter: 20 07:28:59 -6.75 -4.26 -544.676542 2 1 iter: 21 07:29:55 -7.24 -4.47 -544.676339 2 1 iter: 22 07:30:51 -7.08 -4.28 -544.676535 2 1 iter: 23 07:31:47 -6.84 -4.50 -544.677246 2 1 iter: 24 07:32:43 -7.15 -4.25 -544.676752 2 1 iter: 25 07:33:39 -7.46 -4.71 -544.676829 2 1 Converged after 25 iterations. Dipole moment: (-59.200590, -47.382632, -0.282148) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.966207 Potential: -598.156649 External: +0.000000 XC: -401.529974 Entropy (-ST): -1.779966 Local: +24.933570 -------------------------- Free energy: -545.566812 Extrapolated: -544.676829 Dipole-layer corrected work functions: 5.687110, 6.543123 eV Fermi level: -6.11512 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.22106 0.49506 0 340 -6.19643 0.46185 0 341 -6.12937 0.35704 0 342 -6.07703 0.27061 1 339 -6.20419 0.47270 1 340 -6.18520 0.44558 1 341 -6.12270 0.34596 1 342 -6.09942 0.30722 Gap: 0.021 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=2, n=342, [0.33, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00170 0.00997 -0.34537 1 O -0.00094 0.00980 0.50420 2 O -0.45903 -0.00114 -0.66075 3 O 0.46245 0.00033 -0.66113 4 O -0.00350 0.00141 0.01483 5 O 0.01118 -0.04616 0.13683 6 O -0.02339 0.00228 -0.03257 7 O 0.02447 0.00097 -0.03119 8 O 0.02565 0.16021 0.21329 9 O 0.00106 -0.00817 -0.00121 10 O 0.00091 -0.02543 0.01697 11 O -0.00643 -0.02565 0.01696 12 O 0.01445 0.15931 0.14677 13 O -0.02389 0.02703 0.06808 14 O 0.00227 -0.00839 -0.33934 15 O 0.00100 -0.00895 0.48570 16 O -0.45436 0.00356 -0.66604 17 O 0.45533 0.00323 -0.66600 18 O -0.00549 -0.00870 0.00367 19 O 0.00225 -0.02815 0.24135 20 O -0.02963 -0.00083 -0.03361 21 O 0.02991 -0.00126 -0.03475 22 O 0.03203 -0.00546 0.10342 23 O 0.00077 0.00270 0.00093 24 O -0.00233 -0.02675 -0.04005 25 O -0.00190 -0.02901 -0.03628 26 O 0.12610 0.04710 0.01933 27 O 0.15359 0.01330 -0.00496 28 O -0.11331 0.04159 -0.05805 29 O 0.00254 -0.02018 -0.41209 30 O -0.00032 0.00150 0.49019 31 O -0.45501 -0.00176 -0.66756 32 O 0.45408 -0.00118 -0.66704 33 O -0.00085 -0.00449 -0.00991 34 O 0.00311 -0.01954 0.24399 35 O -0.03122 -0.00607 -0.02903 36 O 0.03107 -0.00499 -0.02748 37 O 0.02602 -0.09840 0.17116 38 O -0.00296 0.01468 0.00285 39 O -0.02467 0.01990 -0.01697 40 O 0.02147 0.02527 -0.01025 41 O -0.00164 0.01650 -0.08276 42 O 0.09534 -0.02672 0.03852 43 O -0.07522 -0.01648 0.03735 44 O -0.00001 -0.00253 1.40755 45 O 0.00092 0.00328 1.40607 46 O -0.00028 -0.00088 1.39860 47 Ru 0.00024 -0.00436 1.63652 48 Ru -0.00419 -0.00162 -2.37333 49 Ru 0.00288 -0.02266 0.39672 50 Ru -0.00195 0.04780 -0.36792 51 Ru -0.00385 0.02569 0.11072 52 Ru -0.00839 -0.01143 -0.02851 53 Ru -0.00361 0.01371 -0.01854 54 Ru -0.01510 -0.27213 -0.25750 55 Ru -0.00038 0.00842 1.63682 56 Ru -0.00126 0.01303 -2.36469 57 Ru -0.00059 0.00644 0.38907 58 Ru -0.00217 0.05037 -0.34527 59 Ru -0.00529 0.01348 -0.02570 60 Ru -0.00620 0.00258 -0.03674 61 Ru 0.01411 -0.02514 -0.05837 62 Ru 0.00010 -0.00041 1.66609 63 Ru 0.00156 -0.01145 -2.36586 64 Ru 0.00016 0.00545 0.43471 65 Ru -0.00576 -0.04121 -0.38720 66 Ru 0.00000 -0.03452 0.07546 67 Ru -0.00353 -0.01905 -0.07338 68 Ru 0.00923 -0.01325 0.00937 69 O 0.01462 0.00468 0.03771 70 O -0.04261 -0.04182 0.04724 71 O -0.00571 0.01828 0.00381 72 O 0.01935 0.04914 0.02049 73 Ti 0.00261 0.14561 -0.18866 74 Ti 0.00702 0.13800 0.00350 75 H -0.15229 -0.01853 0.08042 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H O Ru Ti O O O O RuO Ru O Ru ORu O O Ru O O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.197659 -0.005163 20.177723 ( 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 -0.003678 0.001882 23.329007 ( 0.0000, 0.0000, 0.0000) 9 O 3.200004 0.007985 22.709811 ( 0.0000, 0.0000, 0.0000) 10 O 1.244190 1.550858 21.388467 ( 0.0000, 0.0000, 0.0000) 11 O 5.148539 1.549898 21.384752 ( 0.0000, 0.0000, 0.0000) 12 O 0.002267 0.001774 25.851112 ( 0.0000, 0.0000, 0.0000) 13 O 4.439097 1.540158 24.649218 ( 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 3.197457 3.111499 20.174928 ( 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 -0.012071 3.017537 23.330185 ( 0.0000, 0.0000, 0.0000) 23 O 3.202411 3.094347 22.720676 ( 0.0000, 0.0000, 0.0000) 24 O 1.241994 4.673095 21.421401 ( 0.0000, 0.0000, 0.0000) 25 O 5.151626 4.674143 21.418858 ( 0.0000, 0.0000, 0.0000) 26 O 0.014632 3.131003 25.920003 ( 0.0000, 0.0000, 0.0000) 27 O 4.425749 4.638358 24.607971 ( 0.0000, 0.0000, 0.0000) 28 O 1.962656 4.642736 24.603905 ( 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 3.196993 6.215370 20.185496 ( 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 -0.004582 6.190585 23.388105 ( 0.0000, 0.0000, 0.0000) 38 O 3.197094 6.208945 22.732829 ( 0.0000, 0.0000, 0.0000) 39 O 1.245253 7.758354 21.413351 ( 0.0000, 0.0000, 0.0000) 40 O 5.148857 7.757009 21.410880 ( 0.0000, 0.0000, 0.0000) 41 O 0.002168 6.235168 25.952855 ( 0.0000, 0.0000, 0.0000) 42 O 4.415406 7.779432 24.604607 ( 0.0000, 0.0000, 0.0000) 43 O 1.974730 7.781289 24.602724 ( 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 -0.001870 -0.002566 21.406210 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196021 1.550717 21.448387 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198259 -0.013168 24.867803 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002015 1.534302 24.576348 ( 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 -0.002787 3.107130 21.428856 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196579 4.657611 21.458091 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.202347 3.098666 24.819718 ( 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 -0.000371 6.217011 21.398010 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197415 7.773527 21.463822 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192582 6.214419 24.798109 ( 0.0000, 0.0000, 0.0000) 69 O 3.187721 6.188898 26.494677 ( 0.0000, 0.0000, 0.0000) 70 O 3.154585 3.114191 26.527591 ( 0.0000, 0.0000, 0.0000) 71 O 3.192165 -0.005532 26.561325 ( 0.0000, 0.0000, 0.0000) 72 O 1.961936 1.534820 24.636763 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001848 7.800968 24.892253 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003931 4.873324 24.762891 ( 0.0000, 0.0000, 0.0000) 75 H 0.700293 3.025634 26.606852 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:35:49 -2.49 +inf -544.691065 3 1 iter: 2 07:36:45 -2.99 -2.95 -545.946979 3 1 iter: 3 07:37:41 -3.28 -2.10 -544.738389 3 1 iter: 4 07:38:37 -3.86 -2.76 -544.692735 3 1 iter: 5 07:39:33 -4.51 -3.30 -544.687299 3 1 iter: 6 07:40:29 -4.81 -3.55 -544.685355 2 1 iter: 7 07:41:25 -4.87 -3.41 -544.695805 3 1 iter: 8 07:42:21 -5.00 -3.37 -544.686526 3 1 iter: 9 07:43:17 -5.40 -3.76 -544.686737 2 1 iter: 10 07:44:13 -5.53 -3.81 -544.683765 3 1 iter: 11 07:45:09 -5.35 -3.70 -544.689472 3 1 iter: 12 07:46:05 -5.48 -3.73 -544.686888 3 1 iter: 13 07:47:01 -5.94 -4.05 -544.685171 2 1 iter: 14 07:47:57 -6.26 -3.75 -544.686351 2 1 iter: 15 07:48:52 -6.63 -4.31 -544.686498 2 1 iter: 16 07:49:48 -6.57 -4.19 -544.685758 2 1 iter: 17 07:50:44 -6.88 -4.45 -544.686322 2 1 iter: 18 07:51:41 -6.97 -4.43 -544.685957 2 1 iter: 19 07:52:36 -7.10 -4.61 -544.685953 2 1 iter: 20 07:53:33 -7.23 -4.63 -544.685928 2 1 iter: 21 07:54:29 -7.54 -4.67 -544.686268 2 1 Converged after 21 iterations. Dipole moment: (-59.847423, -47.867072, -0.282129) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.304949 Potential: -597.626215 External: +0.000000 XC: -401.409535 Entropy (-ST): -1.780622 Local: +24.934844 -------------------------- Free energy: -545.576579 Extrapolated: -544.686268 Dipole-layer corrected work functions: 5.686166, 6.542120 eV Fermi level: -6.11414 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.22006 0.49502 0 340 -6.19595 0.46256 0 341 -6.12612 0.35327 0 342 -6.07630 0.27101 1 339 -6.20352 0.47312 1 340 -6.18357 0.44461 1 341 -6.12204 0.34648 1 342 -6.09805 0.30657 Gap: 0.022 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00185 0.01130 -0.34535 1 O -0.00108 0.01002 0.50450 2 O -0.45939 -0.00082 -0.65842 3 O 0.46287 0.00070 -0.65885 4 O -0.00500 0.00069 0.00441 5 O 0.01035 -0.04382 0.16475 6 O -0.02492 0.00246 -0.03158 7 O 0.02574 0.00083 -0.03095 8 O 0.02426 0.13672 0.13293 9 O 0.00086 -0.01335 0.00382 10 O -0.00047 -0.02723 0.02586 11 O -0.00684 -0.02397 0.02740 12 O 0.00657 0.06829 0.11495 13 O 0.00073 0.03007 0.08107 14 O 0.00218 -0.01270 -0.33959 15 O 0.00117 -0.00919 0.48508 16 O -0.45408 0.00383 -0.66378 17 O 0.45509 0.00348 -0.66374 18 O -0.00723 -0.01118 0.00099 19 O 0.00127 -0.03854 0.24855 20 O -0.02976 -0.00164 -0.03257 21 O 0.02976 -0.00169 -0.03439 22 O 0.03294 -0.02256 0.07166 23 O -0.00006 0.00458 -0.00313 24 O -0.00683 -0.03566 -0.03707 25 O 0.00424 -0.03854 -0.02844 26 O 0.06459 0.01596 0.00549 27 O 0.14000 0.01513 0.00589 28 O -0.07332 0.04242 -0.05588 29 O 0.00238 -0.01936 -0.41158 30 O -0.00052 0.00173 0.49154 31 O -0.45506 -0.00228 -0.66538 32 O 0.45418 -0.00170 -0.66483 33 O -0.00047 -0.00481 -0.02103 34 O 0.00227 -0.02438 0.21113 35 O -0.03331 -0.00569 -0.02706 36 O 0.03299 -0.00475 -0.02572 37 O 0.03137 -0.07104 0.16706 38 O -0.00098 0.02215 -0.00722 39 O -0.05084 0.02807 0.01981 40 O 0.04364 0.02847 0.02072 41 O -0.00808 0.05923 -0.04608 42 O 0.10018 -0.01726 0.04463 43 O -0.07401 -0.01307 0.04446 44 O 0.00002 -0.00246 1.40937 45 O 0.00104 0.00288 1.40800 46 O -0.00031 -0.00075 1.40061 47 Ru 0.00019 -0.00405 1.63912 48 Ru -0.00446 -0.00205 -2.36789 49 Ru 0.00342 -0.02263 0.40471 50 Ru -0.00111 0.04341 -0.35333 51 Ru -0.00179 0.03135 0.06190 52 Ru -0.00772 -0.00614 -0.02954 53 Ru -0.01422 0.01414 -0.02424 54 Ru -0.02044 -0.22693 -0.24722 55 Ru -0.00042 0.00825 1.63828 56 Ru -0.00138 0.01317 -2.36080 57 Ru -0.00110 0.00844 0.39199 58 Ru -0.00122 0.04784 -0.34972 59 Ru -0.00213 0.00559 -0.00583 60 Ru -0.00680 -0.00225 -0.04033 61 Ru 0.01381 0.05124 0.00019 62 Ru 0.00000 -0.00025 1.66695 63 Ru 0.00159 -0.01108 -2.36122 64 Ru 0.00074 0.00336 0.43544 65 Ru -0.00480 -0.02929 -0.38361 66 Ru 0.00149 -0.03136 0.11764 67 Ru -0.00262 -0.01807 -0.08726 68 Ru 0.01115 -0.02891 0.01693 69 O 0.01319 0.00825 0.03040 70 O -0.02303 -0.02912 -0.00598 71 O -0.00804 0.01931 -0.00740 72 O -0.00789 0.03564 0.01240 73 Ti 0.00722 0.17073 -0.11285 74 Ti -0.00126 0.13333 0.00423 75 H -0.14314 0.00343 0.08162 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H O Ru Ti O O O O RuO Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.197318 -0.003758 20.180795 ( 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 -0.001098 -0.003373 23.349391 ( 0.0000, 0.0000, 0.0000) 9 O 3.199980 0.006843 22.706986 ( 0.0000, 0.0000, 0.0000) 10 O 1.241553 1.547506 21.393996 ( 0.0000, 0.0000, 0.0000) 11 O 5.149492 1.546503 21.390095 ( 0.0000, 0.0000, 0.0000) 12 O 0.004230 0.020880 25.881101 ( 0.0000, 0.0000, 0.0000) 13 O 4.439418 1.538436 24.648247 ( 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 3.196546 3.110021 20.175807 ( 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 -0.010348 3.014491 23.334808 ( 0.0000, 0.0000, 0.0000) 23 O 3.203022 3.094310 22.722269 ( 0.0000, 0.0000, 0.0000) 24 O 1.242316 4.671447 21.416186 ( 0.0000, 0.0000, 0.0000) 25 O 5.150245 4.672321 21.413744 ( 0.0000, 0.0000, 0.0000) 26 O 0.028235 3.141542 25.925553 ( 0.0000, 0.0000, 0.0000) 27 O 4.430464 4.637817 24.606572 ( 0.0000, 0.0000, 0.0000) 28 O 1.960752 4.645765 24.597629 ( 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 3.196771 6.214509 20.185460 ( 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 -0.003668 6.181390 23.376542 ( 0.0000, 0.0000, 0.0000) 38 O 3.196540 6.208788 22.734008 ( 0.0000, 0.0000, 0.0000) 39 O 1.245315 7.758430 21.406194 ( 0.0000, 0.0000, 0.0000) 40 O 5.148060 7.757490 21.403668 ( 0.0000, 0.0000, 0.0000) 41 O 0.002639 6.255674 25.941975 ( 0.0000, 0.0000, 0.0000) 42 O 4.418171 7.777472 24.605247 ( 0.0000, 0.0000, 0.0000) 43 O 1.973974 7.780417 24.604218 ( 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 -0.002498 -0.004349 21.413475 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194793 1.549998 21.448060 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199812 -0.014940 24.870161 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005029 1.535616 24.581984 ( 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 -0.003832 3.107379 21.431343 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195611 4.657800 21.457343 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203528 3.095366 24.812068 ( 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 -0.000809 6.215119 21.392133 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196770 7.771643 21.462627 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193186 6.210651 24.799126 ( 0.0000, 0.0000, 0.0000) 69 O 3.190457 6.188135 26.495340 ( 0.0000, 0.0000, 0.0000) 70 O 3.139797 3.108951 26.519408 ( 0.0000, 0.0000, 0.0000) 71 O 3.191306 -0.003296 26.563880 ( 0.0000, 0.0000, 0.0000) 72 O 1.965382 1.533689 24.634006 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001371 7.832149 24.888276 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000213 4.889459 24.762848 ( 0.0000, 0.0000, 0.0000) 75 H 0.683211 3.009619 26.639283 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 07:56:38 -1.85 +inf -545.079603 3 1 iter: 2 07:57:34 -1.71 -2.25 -586.204538 4 1 iter: 3 07:58:30 -2.00 -1.34 -545.819415 4 1 iter: 4 07:59:26 -2.52 -2.18 -544.837244 3 1 iter: 5 08:00:22 -3.13 -2.64 -544.772748 3 1 iter: 6 08:01:18 -3.33 -2.77 -544.696041 3 1 iter: 7 08:02:14 -3.75 -3.08 -544.701796 3 1 iter: 8 08:03:10 -4.22 -2.92 -544.774608 3 1 iter: 9 08:04:06 -4.25 -2.69 -544.696850 3 1 iter: 10 08:05:03 -4.39 -3.18 -544.696165 2 1 iter: 11 08:05:59 -4.53 -3.36 -544.692330 3 1 iter: 12 08:06:54 -4.70 -3.49 -544.696229 3 1 iter: 13 08:07:51 -4.75 -3.39 -544.698044 3 1 iter: 14 08:08:47 -5.05 -3.56 -544.692468 3 1 iter: 15 08:09:43 -5.45 -3.86 -544.691587 2 1 iter: 16 08:10:38 -5.93 -3.58 -544.693187 2 1 iter: 17 08:11:34 -6.28 -4.05 -544.693277 2 1 iter: 18 08:12:30 -6.22 -4.04 -544.692374 2 1 iter: 19 08:13:26 -6.11 -4.03 -544.693442 2 1 iter: 20 08:14:22 -6.35 -4.22 -544.692919 2 1 iter: 21 08:15:18 -6.70 -4.19 -544.692697 2 1 iter: 22 08:16:14 -6.80 -4.31 -544.692799 2 1 iter: 23 08:17:10 -6.66 -4.34 -544.693818 2 1 iter: 24 08:18:06 -6.80 -4.11 -544.692730 2 1 iter: 25 08:19:03 -7.20 -4.70 -544.692943 2 1 iter: 26 08:19:59 -7.57 -4.83 -544.692898 2 1 Converged after 26 iterations. Dipole moment: (-61.183218, -48.811431, -0.281020) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +429.167201 Potential: -596.714808 External: +0.000000 XC: -401.201263 Entropy (-ST): -1.782701 Local: +24.947322 -------------------------- Free energy: -545.584248 Extrapolated: -544.692898 Dipole-layer corrected work functions: 5.686387, 6.538979 eV Fermi level: -6.11268 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.21883 0.49531 0 340 -6.19491 0.46314 0 341 -6.12065 0.34660 0 342 -6.07527 0.27170 1 339 -6.20237 0.47354 1 340 -6.18132 0.44345 1 341 -6.12058 0.34649 1 342 -6.09631 0.30611 Gap: 0.022 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00203 0.01438 -0.34499 1 O -0.00135 0.01041 0.50439 2 O -0.45963 -0.00030 -0.65967 3 O 0.46321 0.00131 -0.66019 4 O -0.00693 -0.01143 -0.03589 5 O 0.00821 -0.03824 0.22202 6 O -0.02800 0.00243 -0.03065 7 O 0.02812 0.00013 -0.03171 8 O 0.01339 0.10884 -0.05188 9 O 0.00172 -0.02290 0.01750 10 O 0.00304 -0.01897 0.03770 11 O -0.01172 -0.01721 0.03270 12 O 0.00718 -0.09648 -0.10708 13 O 0.04525 0.03481 0.09578 14 O 0.00192 -0.02254 -0.33947 15 O 0.00162 -0.00978 0.48478 16 O -0.45308 0.00427 -0.66516 17 O 0.45412 0.00384 -0.66506 18 O -0.00984 -0.01305 -0.01327 19 O -0.00102 -0.05969 0.26443 20 O -0.02927 -0.00393 -0.03030 21 O 0.02863 -0.00310 -0.03349 22 O 0.03500 -0.04434 -0.01009 23 O 0.00046 0.00533 -0.02766 24 O -0.01912 -0.04263 -0.00363 25 O 0.01607 -0.03682 0.01297 26 O 0.00817 -0.08964 -0.04204 27 O 0.07333 0.00685 0.02630 28 O 0.04194 0.00297 -0.03839 29 O 0.00207 -0.01603 -0.41127 30 O -0.00092 0.00236 0.49400 31 O -0.45466 -0.00310 -0.66684 32 O 0.45389 -0.00251 -0.66619 33 O -0.00022 -0.00114 -0.04597 34 O 0.00047 -0.03217 0.14859 35 O -0.03669 -0.00423 -0.02310 36 O 0.03598 -0.00370 -0.02224 37 O 0.01074 0.07564 0.19029 38 O 0.00407 0.03306 -0.02886 39 O -0.08061 0.02505 0.08754 40 O 0.06562 0.01500 0.08329 41 O 0.00067 0.03896 -0.00498 42 O 0.06037 -0.00298 0.04318 43 O -0.03227 -0.01584 0.04612 44 O 0.00004 -0.00216 1.40785 45 O 0.00125 0.00167 1.40717 46 O -0.00037 -0.00027 1.39982 47 Ru 0.00007 -0.00366 1.63891 48 Ru -0.00494 -0.00342 -2.36548 49 Ru 0.00435 -0.02142 0.41463 50 Ru 0.00075 0.03658 -0.32305 51 Ru 0.00072 0.02468 -0.03905 52 Ru -0.00645 0.00211 -0.01623 53 Ru -0.02475 0.00114 -0.03745 54 Ru -0.01831 -0.05065 -0.08443 55 Ru -0.00051 0.00781 1.63522 56 Ru -0.00162 0.01356 -2.36136 57 Ru -0.00253 0.01238 0.39399 58 Ru 0.00087 0.04552 -0.35316 59 Ru 0.00329 -0.01786 0.02599 60 Ru -0.00727 -0.00740 -0.03964 61 Ru 0.01709 0.14959 0.00896 62 Ru -0.00021 0.00038 1.66279 63 Ru 0.00164 -0.00987 -2.36017 64 Ru 0.00184 -0.00213 0.43003 65 Ru -0.00271 -0.00967 -0.37106 66 Ru 0.00311 -0.02423 0.16158 67 Ru -0.00078 -0.01388 -0.08494 68 Ru 0.01992 -0.02864 0.00659 69 O 0.00467 0.01602 0.02320 70 O 0.03650 -0.02440 0.03734 71 O -0.01251 0.01726 -0.03095 72 O -0.05963 -0.00781 0.00294 73 Ti 0.01096 0.25172 0.03323 74 Ti -0.01530 0.07184 0.05395 75 H -0.17455 0.06895 -0.04107 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H O Ru Ti O O O O RuO Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.197239 -0.004158 20.179911 ( 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 -0.001135 0.002038 23.347482 ( 0.0000, 0.0000, 0.0000) 9 O 3.200024 0.006638 22.707693 ( 0.0000, 0.0000, 0.0000) 10 O 1.242161 1.547532 21.393600 ( 0.0000, 0.0000, 0.0000) 11 O 5.149025 1.546582 21.389687 ( 0.0000, 0.0000, 0.0000) 12 O 0.004067 0.018575 25.875899 ( 0.0000, 0.0000, 0.0000) 13 O 4.439363 1.539658 24.650673 ( 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 3.196521 3.110018 20.175501 ( 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 -0.009750 3.014432 23.334778 ( 0.0000, 0.0000, 0.0000) 23 O 3.202908 3.094403 22.721502 ( 0.0000, 0.0000, 0.0000) 24 O 1.241962 4.670820 21.416602 ( 0.0000, 0.0000, 0.0000) 25 O 5.150724 4.671768 21.414430 ( 0.0000, 0.0000, 0.0000) 26 O 0.026742 3.138292 25.922021 ( 0.0000, 0.0000, 0.0000) 27 O 4.432317 4.638332 24.607020 ( 0.0000, 0.0000, 0.0000) 28 O 1.960425 4.645918 24.597375 ( 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 3.196801 6.214595 20.184716 ( 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 -0.003387 6.183210 23.383002 ( 0.0000, 0.0000, 0.0000) 38 O 3.196669 6.209525 22.733294 ( 0.0000, 0.0000, 0.0000) 39 O 1.243894 7.759004 21.408546 ( 0.0000, 0.0000, 0.0000) 40 O 5.149393 7.757918 21.406039 ( 0.0000, 0.0000, 0.0000) 41 O 0.002453 6.252847 25.942945 ( 0.0000, 0.0000, 0.0000) 42 O 4.419624 7.777465 24.606241 ( 0.0000, 0.0000, 0.0000) 43 O 1.972735 7.780160 24.605041 ( 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 -0.002396 -0.003309 21.413135 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194856 1.550035 21.447538 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199117 -0.014380 24.869060 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004023 1.532072 24.577731 ( 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 -0.003636 3.107174 21.430833 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195641 4.657685 21.456499 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203605 3.097795 24.813553 ( 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 -0.000681 6.214728 21.396977 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196849 7.771584 21.460790 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193474 6.210774 24.799415 ( 0.0000, 0.0000, 0.0000) 69 O 3.190186 6.188619 26.495977 ( 0.0000, 0.0000, 0.0000) 70 O 3.142699 3.109138 26.521654 ( 0.0000, 0.0000, 0.0000) 71 O 3.191241 -0.003254 26.562867 ( 0.0000, 0.0000, 0.0000) 72 O 1.964348 1.534549 24.634843 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001280 7.830282 24.886785 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000580 4.887058 24.765333 ( 0.0000, 0.0000, 0.0000) 75 H 0.682397 3.013830 26.633040 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:22:08 -3.02 +inf -544.734474 3 1 iter: 2 08:23:04 -3.25 -2.82 -545.666265 4 1 iter: 3 08:24:00 -3.35 -2.13 -544.829234 3 1 iter: 4 08:24:56 -3.96 -2.46 -544.714692 3 1 iter: 5 08:25:52 -4.50 -3.30 -544.709316 3 1 iter: 6 08:26:48 -4.99 -3.34 -544.697836 3 1 iter: 7 08:27:44 -5.46 -3.75 -544.695915 3 1 iter: 8 08:28:40 -5.63 -3.63 -544.695765 2 1 iter: 9 08:29:36 -5.76 -3.67 -544.699178 3 1 iter: 10 08:30:33 -5.74 -3.69 -544.696895 3 1 iter: 11 08:31:29 -5.92 -3.88 -544.698305 2 1 iter: 12 08:32:25 -6.10 -4.03 -544.697716 2 1 iter: 13 08:33:21 -6.10 -4.18 -544.696654 2 1 iter: 14 08:34:17 -6.19 -3.90 -544.698163 2 1 iter: 15 08:35:13 -6.64 -4.22 -544.697883 2 1 iter: 16 08:36:09 -6.92 -4.45 -544.697817 2 1 iter: 17 08:37:04 -7.18 -4.32 -544.697708 2 1 iter: 18 08:38:00 -7.13 -4.57 -544.698093 2 1 iter: 19 08:38:56 -7.44 -4.50 -544.697738 2 1 Converged after 19 iterations. Dipole moment: (-61.091002, -49.151154, -0.281907) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +429.695723 Potential: -597.148834 External: +0.000000 XC: -401.303711 Entropy (-ST): -1.783601 Local: +24.950885 -------------------------- Free energy: -545.589539 Extrapolated: -544.697738 Dipole-layer corrected work functions: 5.686270, 6.541551 eV Fermi level: -6.11391 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.21935 0.49441 0 340 -6.19600 0.46295 0 341 -6.12267 0.34793 0 342 -6.07702 0.27254 1 339 -6.20340 0.47326 1 340 -6.18238 0.44319 1 341 -6.12156 0.34608 1 342 -6.09786 0.30664 Gap: 0.021 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00202 0.01266 -0.34655 1 O -0.00130 0.01040 0.50209 2 O -0.46007 -0.00034 -0.65827 3 O 0.46362 0.00126 -0.65878 4 O -0.00657 -0.00762 -0.02928 5 O 0.00824 -0.03504 0.21232 6 O -0.02712 0.00230 -0.03045 7 O 0.02721 -0.00002 -0.03165 8 O 0.00966 0.00759 -0.07439 9 O 0.00209 -0.02320 0.00953 10 O 0.00324 -0.01341 0.03206 11 O -0.01175 -0.00919 0.03169 12 O 0.01058 -0.08828 -0.04280 13 O 0.03709 0.02112 0.06033 14 O 0.00191 -0.02103 -0.34043 15 O 0.00159 -0.00965 0.48396 16 O -0.45360 0.00397 -0.66390 17 O 0.45464 0.00357 -0.66381 18 O -0.00962 -0.01400 -0.01210 19 O -0.00130 -0.06120 0.25582 20 O -0.02935 -0.00463 -0.03158 21 O 0.02885 -0.00373 -0.03501 22 O 0.02581 -0.04820 -0.02785 23 O 0.00266 0.00151 -0.01635 24 O -0.00647 -0.02851 0.00005 25 O 0.00576 -0.02512 0.01617 26 O -0.09691 -0.08593 -0.12050 27 O 0.01769 0.00678 0.02594 28 O 0.07052 0.00393 -0.02915 29 O 0.00213 -0.01520 -0.41261 30 O -0.00085 0.00215 0.49136 31 O -0.45517 -0.00282 -0.66553 32 O 0.45439 -0.00225 -0.66487 33 O -0.00097 -0.00224 -0.03529 34 O 0.00042 -0.03154 0.19859 35 O -0.03595 -0.00345 -0.02492 36 O 0.03529 -0.00293 -0.02421 37 O 0.01765 0.04647 0.06970 38 O 0.00587 0.02780 -0.02874 39 O -0.06050 0.02071 0.08224 40 O 0.05142 0.01264 0.08094 41 O 0.00078 0.08676 0.00337 42 O 0.01664 0.01064 0.02461 43 O 0.00355 -0.00597 0.02988 44 O -0.00001 -0.00200 1.40638 45 O 0.00122 0.00170 1.40585 46 O -0.00036 -0.00025 1.39857 47 Ru 0.00010 -0.00388 1.64143 48 Ru -0.00484 -0.00325 -2.36714 49 Ru 0.00422 -0.01978 0.40397 50 Ru 0.00052 0.03703 -0.32496 51 Ru -0.00198 0.01092 -0.05097 52 Ru -0.00366 -0.00146 -0.00353 53 Ru -0.01469 -0.00126 -0.03072 54 Ru -0.00530 0.08616 -0.00538 55 Ru -0.00047 0.00766 1.63778 56 Ru -0.00161 0.01339 -2.36227 57 Ru -0.00237 0.01091 0.38791 58 Ru 0.00041 0.05087 -0.34600 59 Ru 0.00090 -0.02835 0.03400 60 Ru -0.00451 -0.00332 -0.02635 61 Ru 0.00927 0.11308 0.02346 62 Ru -0.00017 0.00048 1.66528 63 Ru 0.00166 -0.00992 -2.36090 64 Ru 0.00169 -0.00267 0.41931 65 Ru -0.00319 -0.01807 -0.36455 66 Ru -0.00042 -0.01688 0.10749 67 Ru -0.00047 -0.00631 -0.04404 68 Ru 0.02017 -0.01282 0.00560 69 O 0.00454 0.01053 0.00508 70 O 0.01721 -0.01332 -0.00641 71 O -0.01151 0.01130 -0.03014 72 O -0.03996 -0.00710 -0.00799 73 Ti 0.00845 0.17296 0.05333 74 Ti -0.00048 0.06334 0.05455 75 H -0.10375 0.03751 0.04241 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H O Ru Ti O O O O RuO Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO Ru Ru O O O O Ru Ru O O ORu O 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 3.197000 -0.004487 20.178947 ( 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 -0.000680 0.006016 23.346892 ( 0.0000, 0.0000, 0.0000) 9 O 3.200105 0.005857 22.708111 ( 0.0000, 0.0000, 0.0000) 10 O 1.242463 1.546915 21.394500 ( 0.0000, 0.0000, 0.0000) 11 O 5.148483 1.546089 21.390558 ( 0.0000, 0.0000, 0.0000) 12 O 0.004425 0.017421 25.874390 ( 0.0000, 0.0000, 0.0000) 13 O 4.439970 1.540936 24.653755 ( 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 3.196199 3.109554 20.175096 ( 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 -0.008528 3.013101 23.334798 ( 0.0000, 0.0000, 0.0000) 23 O 3.202948 3.094482 22.720733 ( 0.0000, 0.0000, 0.0000) 24 O 1.241634 4.669590 21.416375 ( 0.0000, 0.0000, 0.0000) 25 O 5.151025 4.670647 21.414766 ( 0.0000, 0.0000, 0.0000) 26 O 0.025038 3.135012 25.917318 ( 0.0000, 0.0000, 0.0000) 27 O 4.434667 4.638847 24.607759 ( 0.0000, 0.0000, 0.0000) 28 O 1.961331 4.646464 24.595865 ( 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 3.196775 6.214524 20.183416 ( 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 -0.002672 6.184499 23.388176 ( 0.0000, 0.0000, 0.0000) 38 O 3.196842 6.210678 22.732244 ( 0.0000, 0.0000, 0.0000) 39 O 1.241604 7.759884 21.411308 ( 0.0000, 0.0000, 0.0000) 40 O 5.151374 7.758575 21.408820 ( 0.0000, 0.0000, 0.0000) 41 O 0.002397 6.254501 25.942469 ( 0.0000, 0.0000, 0.0000) 42 O 4.421286 7.777466 24.607592 ( 0.0000, 0.0000, 0.0000) 43 O 1.971845 7.779725 24.606458 ( 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 -0.002445 -0.002452 21.412798 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194704 1.549920 21.447059 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198489 -0.014167 24.867676 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003455 1.531029 24.574618 ( 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 -0.003595 3.106402 21.431313 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195479 4.657570 21.455210 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.203992 3.101318 24.813953 ( 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 -0.000654 6.213840 21.402362 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196832 7.771215 21.458401 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194231 6.210423 24.799730 ( 0.0000, 0.0000, 0.0000) 69 O 3.190366 6.189134 26.496779 ( 0.0000, 0.0000, 0.0000) 70 O 3.143692 3.108410 26.522844 ( 0.0000, 0.0000, 0.0000) 71 O 3.190858 -0.002751 26.561781 ( 0.0000, 0.0000, 0.0000) 72 O 1.963214 1.535115 24.635101 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001002 7.835419 24.885844 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.000720 4.888419 24.768555 ( 0.0000, 0.0000, 0.0000) 75 H 0.677525 3.016216 26.632326 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:41:03 -3.03 +inf -544.707690 3 1 iter: 2 08:41:59 -3.66 -3.12 -544.901757 3 1 iter: 3 08:42:56 -3.87 -2.47 -544.734781 2 1 iter: 4 08:43:52 -4.39 -2.71 -544.715251 3 1 iter: 5 08:44:48 -5.05 -3.31 -544.706658 3 1 iter: 6 08:45:44 -5.36 -3.57 -544.702233 2 1 iter: 7 08:46:40 -5.73 -3.75 -544.701082 2 1 iter: 8 08:47:36 -5.68 -3.67 -544.701633 2 1 iter: 9 08:48:33 -5.91 -3.96 -544.702329 2 1 iter: 10 08:49:29 -6.15 -3.94 -544.702129 2 1 iter: 11 08:50:25 -6.20 -4.04 -544.701446 2 1 iter: 12 08:51:21 -6.05 -3.98 -544.704625 2 1 iter: 13 08:52:17 -6.32 -3.95 -544.702078 2 1 iter: 14 08:53:13 -6.90 -4.19 -544.702733 2 1 iter: 15 08:54:09 -7.19 -4.50 -544.702529 2 1 iter: 16 08:55:05 -7.43 -4.39 -544.702490 2 1 Converged after 16 iterations. Dipole moment: (-61.146484, -49.387206, -0.281538) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.160115 Potential: -597.529115 External: +0.000000 XC: -401.395258 Entropy (-ST): -1.784215 Local: +24.953875 -------------------------- Free energy: -545.594598 Extrapolated: -544.702490 Dipole-layer corrected work functions: 5.686211, 6.540372 eV Fermi level: -6.11329 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.21867 0.49433 0 340 -6.19534 0.46289 0 341 -6.12205 0.34792 0 342 -6.07682 0.27321 1 339 -6.20277 0.47326 1 340 -6.18191 0.44341 1 341 -6.12073 0.34573 1 342 -6.09768 0.30736 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00208 0.01184 -0.34697 1 O -0.00125 0.01031 0.50056 2 O -0.46002 -0.00041 -0.65809 3 O 0.46354 0.00120 -0.65859 4 O -0.00611 -0.00987 -0.02217 5 O 0.00761 -0.03229 0.20894 6 O -0.02640 0.00195 -0.03025 7 O 0.02632 -0.00058 -0.03222 8 O -0.00032 -0.02804 -0.10199 9 O 0.00290 -0.01729 0.00458 10 O 0.00737 -0.01026 0.01504 11 O -0.01620 -0.00669 0.01858 12 O 0.01143 -0.02903 0.01308 13 O 0.02319 0.02026 0.02725 14 O 0.00189 -0.02094 -0.34105 15 O 0.00173 -0.00953 0.48400 16 O -0.45367 0.00370 -0.66375 17 O 0.45472 0.00331 -0.66362 18 O -0.00896 -0.01300 -0.01136 19 O -0.00256 -0.06700 0.25964 20 O -0.02911 -0.00588 -0.03178 21 O 0.02867 -0.00462 -0.03598 22 O 0.01576 -0.02739 -0.04962 23 O 0.00661 -0.00538 -0.01382 24 O 0.00235 -0.01272 0.01175 25 O -0.00404 -0.01090 0.02529 26 O -0.04801 -0.02485 -0.08089 27 O -0.01737 0.00826 0.02353 28 O 0.06618 0.00215 -0.01581 29 O 0.00207 -0.01485 -0.41280 30 O -0.00084 0.00186 0.48950 31 O -0.45524 -0.00250 -0.66536 32 O 0.45446 -0.00195 -0.66466 33 O -0.00194 0.00025 -0.02117 34 O -0.00014 -0.03112 0.24296 35 O -0.03509 -0.00244 -0.02536 36 O 0.03441 -0.00207 -0.02506 37 O 0.01572 0.04592 -0.00744 38 O 0.00849 0.01713 -0.02888 39 O -0.02259 0.00711 0.06177 40 O 0.02441 0.00457 0.06883 41 O 0.00665 0.08558 0.03665 42 O -0.02778 0.01468 0.00216 43 O 0.03868 -0.00552 0.00865 44 O -0.00008 -0.00165 1.40652 45 O 0.00121 0.00160 1.40660 46 O -0.00036 -0.00029 1.39933 47 Ru 0.00012 -0.00401 1.64351 48 Ru -0.00483 -0.00350 -2.36688 49 Ru 0.00410 -0.01823 0.39452 50 Ru 0.00062 0.03883 -0.32386 51 Ru -0.00493 0.00221 -0.05439 52 Ru -0.00138 -0.00307 0.00739 53 Ru -0.00113 0.01173 -0.01685 54 Ru 0.00875 0.13565 0.05403 55 Ru -0.00047 0.00758 1.63953 56 Ru -0.00168 0.01357 -2.36149 57 Ru -0.00255 0.00974 0.38281 58 Ru 0.00044 0.05903 -0.33629 59 Ru -0.00048 -0.02604 0.02332 60 Ru -0.00114 -0.00200 -0.01336 61 Ru 0.00367 0.03517 0.04709 62 Ru -0.00016 0.00058 1.66680 63 Ru 0.00167 -0.00974 -2.35953 64 Ru 0.00169 -0.00370 0.40551 65 Ru -0.00313 -0.02783 -0.35497 66 Ru -0.00244 -0.01000 0.03946 67 Ru -0.00047 -0.00050 -0.00122 68 Ru 0.02206 0.02291 0.00858 69 O 0.00204 0.00534 -0.01505 70 O 0.00443 -0.00968 -0.04196 71 O -0.00974 0.00813 -0.03617 72 O -0.01053 -0.00179 -0.01074 73 Ti 0.00610 0.06865 0.02796 74 Ti 0.02012 0.06476 0.06105 75 H -0.11509 0.01838 0.03890 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H O Ru Ti O O O O RuO Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196584 -0.004791 20.178087 ( 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 0.000163 0.008431 23.347796 ( 0.0000, 0.0000, 0.0000) 9 O 3.200240 0.004568 22.708080 ( 0.0000, 0.0000, 0.0000) 10 O 1.242424 1.545504 21.396660 ( 0.0000, 0.0000, 0.0000) 11 O 5.147791 1.544830 21.392700 ( 0.0000, 0.0000, 0.0000) 12 O 0.005384 0.019494 25.878446 ( 0.0000, 0.0000, 0.0000) 13 O 4.441090 1.542310 24.657021 ( 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 3.195538 3.108579 20.174614 ( 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 -0.006734 3.010836 23.334492 ( 0.0000, 0.0000, 0.0000) 23 O 3.203251 3.094412 22.719929 ( 0.0000, 0.0000, 0.0000) 24 O 1.241407 4.667884 21.415543 ( 0.0000, 0.0000, 0.0000) 25 O 5.150968 4.669081 21.414756 ( 0.0000, 0.0000, 0.0000) 26 O 0.025859 3.133498 25.912954 ( 0.0000, 0.0000, 0.0000) 27 O 4.437311 4.639370 24.608691 ( 0.0000, 0.0000, 0.0000) 28 O 1.963255 4.647455 24.593007 ( 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 3.196666 6.214328 20.181736 ( 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 -0.001622 6.185409 23.390814 ( 0.0000, 0.0000, 0.0000) 38 O 3.197086 6.212060 22.730850 ( 0.0000, 0.0000, 0.0000) 39 O 1.239103 7.760778 21.413802 ( 0.0000, 0.0000, 0.0000) 40 O 5.153501 7.759288 21.411498 ( 0.0000, 0.0000, 0.0000) 41 O 0.002652 6.261298 25.940810 ( 0.0000, 0.0000, 0.0000) 42 O 4.422590 7.777363 24.608969 ( 0.0000, 0.0000, 0.0000) 43 O 1.971841 7.778968 24.608197 ( 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 -0.002713 -0.001955 21.412648 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194300 1.549635 21.446758 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198209 -0.014044 24.866435 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003721 1.532949 24.574237 ( 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 -0.003755 3.105191 21.432646 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195126 4.657440 21.453615 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.204676 3.104498 24.813603 ( 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 -0.000758 6.212464 21.407005 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196686 7.770503 21.456016 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195549 6.210060 24.800284 ( 0.0000, 0.0000, 0.0000) 69 O 3.191069 6.189592 26.497394 ( 0.0000, 0.0000, 0.0000) 70 O 3.142012 3.106470 26.521946 ( 0.0000, 0.0000, 0.0000) 71 O 3.190134 -0.001681 26.560488 ( 0.0000, 0.0000, 0.0000) 72 O 1.962587 1.535339 24.634635 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000528 7.847583 24.884775 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000368 4.894073 24.773032 ( 0.0000, 0.0000, 0.0000) 75 H 0.666750 3.015938 26.637832 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 08:57:12 -2.74 +inf -544.824860 3 1 iter: 2 08:58:08 -2.53 -2.67 -553.632893 4 1 iter: 3 08:59:04 -2.74 -1.61 -544.750583 4 1 iter: 4 09:00:00 -3.28 -2.92 -544.728402 3 1 iter: 5 09:01:01 -3.94 -3.27 -544.728650 3 1 iter: 6 09:01:57 -4.63 -3.13 -544.712727 3 1 iter: 7 09:02:53 -5.06 -3.58 -544.708412 2 1 iter: 8 09:03:49 -5.29 -3.53 -544.705454 2 1 iter: 9 09:04:45 -5.20 -3.41 -544.714342 3 1 iter: 10 09:05:41 -5.61 -3.41 -544.708085 3 1 iter: 11 09:06:36 -5.83 -3.75 -544.709101 3 1 iter: 12 09:07:33 -5.71 -3.79 -544.712411 2 1 iter: 13 09:08:29 -5.69 -3.42 -544.708457 2 1 iter: 14 09:09:25 -5.75 -3.89 -544.706720 2 1 iter: 15 09:10:21 -6.33 -4.28 -544.707355 2 1 iter: 16 09:11:17 -6.42 -4.32 -544.706565 2 1 iter: 17 09:12:13 -6.74 -4.27 -544.707432 2 1 iter: 18 09:13:09 -6.72 -4.31 -544.708394 2 1 iter: 19 09:14:04 -6.90 -3.96 -544.707190 2 1 iter: 20 09:15:00 -7.35 -4.63 -544.707348 2 1 iter: 21 09:15:56 -7.40 -4.67 -544.707467 2 1 Converged after 21 iterations. Dipole moment: (-61.518572, -49.685857, -0.279036) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.630851 Potential: -597.902656 External: +0.000000 XC: -401.502025 Entropy (-ST): -1.782997 Local: +24.957861 -------------------------- Free energy: -545.598966 Extrapolated: -544.707467 Dipole-layer corrected work functions: 5.685860, 6.532432 eV Fermi level: -6.10915 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.21426 0.49400 0 340 -6.19139 0.46317 0 341 -6.11611 0.34493 0 342 -6.07311 0.27391 1 339 -6.19885 0.47356 1 340 -6.17733 0.44276 1 341 -6.11679 0.34607 1 342 -6.09374 0.30770 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00219 0.01113 -0.34780 1 O -0.00118 0.00951 0.49678 2 O -0.45972 -0.00046 -0.65880 3 O 0.46322 0.00117 -0.65929 4 O -0.00624 -0.01244 -0.01824 5 O 0.00656 -0.03065 0.20902 6 O -0.02539 0.00166 -0.03179 7 O 0.02488 -0.00116 -0.03470 8 O -0.00953 -0.04138 -0.09734 9 O 0.00131 -0.00897 0.00275 10 O 0.01353 -0.00314 -0.00082 11 O -0.01954 -0.00392 0.00572 12 O 0.00193 0.02844 0.03378 13 O 0.02015 0.03159 0.00761 14 O 0.00186 -0.02197 -0.34130 15 O 0.00205 -0.00896 0.48176 16 O -0.45336 0.00385 -0.66450 17 O 0.45443 0.00347 -0.66430 18 O -0.00889 -0.00904 -0.00775 19 O -0.00393 -0.07680 0.26904 20 O -0.02792 -0.00694 -0.03261 21 O 0.02730 -0.00533 -0.03764 22 O 0.00340 -0.00778 -0.05705 23 O 0.00769 -0.01141 -0.01349 24 O 0.00627 -0.00114 0.02535 25 O -0.00892 0.00087 0.03337 26 O -0.05446 0.04304 -0.06473 27 O -0.03706 0.00536 0.02152 28 O 0.04095 0.00184 -0.00244 29 O 0.00198 -0.01498 -0.41045 30 O -0.00091 0.00186 0.48527 31 O -0.45501 -0.00257 -0.66611 32 O 0.45424 -0.00207 -0.66537 33 O -0.00309 0.00068 -0.00575 34 O -0.00126 -0.03322 0.27100 35 O -0.03422 -0.00210 -0.02720 36 O 0.03337 -0.00182 -0.02752 37 O 0.00815 0.03633 -0.06209 38 O 0.01071 0.00459 -0.02602 39 O 0.01549 -0.00900 0.03587 40 O -0.00367 -0.00743 0.04935 41 O 0.01996 0.06426 0.07980 42 O -0.04823 0.02611 -0.01391 43 O 0.05285 0.00587 -0.00940 44 O -0.00010 -0.00205 1.40815 45 O 0.00128 0.00218 1.40905 46 O -0.00036 -0.00024 1.40125 47 Ru 0.00011 -0.00464 1.64216 48 Ru -0.00491 -0.00401 -2.36638 49 Ru 0.00360 -0.01747 0.38791 50 Ru 0.00145 0.04283 -0.32310 51 Ru -0.00251 -0.01243 -0.04765 52 Ru -0.00239 -0.00216 0.01582 53 Ru 0.00639 0.02304 -0.00984 54 Ru 0.01533 0.12716 0.05129 55 Ru -0.00052 0.00807 1.63749 56 Ru -0.00180 0.01481 -2.36217 57 Ru -0.00385 0.00885 0.37811 58 Ru 0.00120 0.07045 -0.32901 59 Ru 0.00175 -0.01866 0.01588 60 Ru -0.00074 -0.00992 -0.00064 61 Ru 0.01367 -0.02158 0.04226 62 Ru -0.00022 0.00075 1.66442 63 Ru 0.00166 -0.01027 -2.35923 64 Ru 0.00180 -0.00512 0.39091 65 Ru -0.00242 -0.03941 -0.34841 66 Ru -0.00210 0.00383 0.00129 67 Ru -0.00025 0.00598 0.04042 68 Ru 0.02100 0.04637 0.01232 69 O 0.00023 0.00384 -0.02193 70 O 0.01651 -0.01486 -0.01870 71 O -0.00320 0.00415 -0.02884 72 O 0.00837 0.00132 -0.01414 73 Ti 0.00603 -0.00829 -0.00107 74 Ti 0.02267 0.06334 0.04788 75 H -0.09870 -0.00049 0.04977 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H O Ru Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195988 -0.005228 20.177093 ( 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 0.001088 0.009222 23.348842 ( 0.0000, 0.0000, 0.0000) 9 O 3.200386 0.002956 22.707816 ( 0.0000, 0.0000, 0.0000) 10 O 1.242347 1.543664 21.399536 ( 0.0000, 0.0000, 0.0000) 11 O 5.146812 1.543077 21.395637 ( 0.0000, 0.0000, 0.0000) 12 O 0.006573 0.024055 25.886084 ( 0.0000, 0.0000, 0.0000) 13 O 4.442937 1.544225 24.660397 ( 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 3.194565 3.107247 20.174059 ( 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 -0.004688 3.008013 23.333449 ( 0.0000, 0.0000, 0.0000) 23 O 3.203783 3.094100 22.718960 ( 0.0000, 0.0000, 0.0000) 24 O 1.241279 4.665923 21.414731 ( 0.0000, 0.0000, 0.0000) 25 O 5.150607 4.667322 21.414937 ( 0.0000, 0.0000, 0.0000) 26 O 0.027257 3.134226 25.908562 ( 0.0000, 0.0000, 0.0000) 27 O 4.439684 4.639839 24.609982 ( 0.0000, 0.0000, 0.0000) 28 O 1.965936 4.648691 24.589436 ( 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 3.196462 6.214046 20.179884 ( 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 -0.000418 6.186339 23.390944 ( 0.0000, 0.0000, 0.0000) 38 O 3.197497 6.213496 22.729049 ( 0.0000, 0.0000, 0.0000) 39 O 1.236917 7.761425 21.416241 ( 0.0000, 0.0000, 0.0000) 40 O 5.155448 7.759807 21.414384 ( 0.0000, 0.0000, 0.0000) 41 O 0.003499 6.271655 25.939686 ( 0.0000, 0.0000, 0.0000) 42 O 4.423204 7.777634 24.610128 ( 0.0000, 0.0000, 0.0000) 43 O 1.972896 7.778268 24.609917 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.003075 -0.002016 21.412137 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193670 1.549263 21.446794 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198216 -0.013706 24.865181 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.004668 1.537502 24.575513 ( 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 -0.003974 3.103623 21.434720 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194613 4.657044 21.451935 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.205937 3.107080 24.812800 ( 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 -0.000940 6.211014 21.411019 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196458 7.769696 21.454387 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197389 6.210203 24.801094 ( 0.0000, 0.0000, 0.0000) 69 O 3.192094 6.190061 26.497720 ( 0.0000, 0.0000, 0.0000) 70 O 3.139105 3.103492 26.520284 ( 0.0000, 0.0000, 0.0000) 71 O 3.189254 -0.000251 26.558990 ( 0.0000, 0.0000, 0.0000) 72 O 1.962334 1.535260 24.633497 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000156 7.864122 24.883643 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002284 4.903405 24.778142 ( 0.0000, 0.0000, 0.0000) 75 H 0.651588 3.013706 26.648107 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:18:03 -2.50 +inf -544.891963 3 1 iter: 2 09:18:59 -2.02 -2.38 -568.076859 4 1 iter: 3 09:19:55 -2.26 -1.45 -545.029004 4 1 iter: 4 09:20:51 -2.92 -2.45 -544.789397 3 1 iter: 5 09:21:47 -3.47 -2.76 -544.747465 3 1 iter: 6 09:22:43 -3.77 -2.99 -544.717029 3 1 iter: 7 09:23:39 -4.10 -3.28 -544.709431 3 1 iter: 8 09:24:35 -4.92 -3.30 -544.723182 3 1 iter: 9 09:25:31 -4.92 -3.18 -544.711148 2 1 iter: 10 09:26:27 -5.10 -3.47 -544.710327 2 1 iter: 11 09:27:23 -5.20 -3.72 -544.710511 2 1 iter: 12 09:28:19 -5.49 -3.67 -544.708699 3 1 iter: 13 09:29:15 -5.63 -3.78 -544.711310 3 1 iter: 14 09:30:11 -5.55 -3.84 -544.716807 2 1 iter: 15 09:31:06 -5.75 -3.47 -544.709878 2 1 iter: 16 09:32:03 -6.46 -3.87 -544.710715 2 1 iter: 17 09:32:59 -6.72 -4.17 -544.710921 2 1 iter: 18 09:33:55 -6.84 -4.25 -544.710909 2 1 iter: 19 09:34:51 -6.89 -4.41 -544.711513 2 1 iter: 20 09:35:47 -6.77 -4.50 -544.712140 2 1 iter: 21 09:36:43 -6.90 -4.17 -544.710676 2 1 iter: 22 09:37:39 -6.86 -4.26 -544.711538 2 1 iter: 23 09:38:35 -6.85 -4.66 -544.711667 2 1 iter: 24 09:39:31 -7.36 -4.60 -544.711446 2 1 iter: 25 09:40:27 -7.94 -4.76 -544.711410 2 1 Converged after 25 iterations. Dipole moment: (-62.051082, -49.981238, -0.274061) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +431.044098 Potential: -598.239300 External: +0.000000 XC: -401.587321 Entropy (-ST): -1.782081 Local: +24.962153 -------------------------- Free energy: -545.602451 Extrapolated: -544.711410 Dipole-layer corrected work functions: 5.686398, 6.517875 eV Fermi level: -6.10214 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.20798 0.49493 0 340 -6.18395 0.46255 0 341 -6.10696 0.34138 0 342 -6.06629 0.27422 1 339 -6.19174 0.47342 1 340 -6.17040 0.44289 1 341 -6.10959 0.34575 1 342 -6.08691 0.30800 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00233 0.01075 -0.34885 1 O -0.00108 0.00942 0.49532 2 O -0.45931 -0.00050 -0.65971 3 O 0.46282 0.00119 -0.66016 4 O -0.00691 -0.01369 -0.01149 5 O 0.00539 -0.03078 0.21109 6 O -0.02479 0.00142 -0.03303 7 O 0.02368 -0.00175 -0.03729 8 O -0.01895 -0.04455 -0.05527 9 O 0.00041 0.00216 0.00850 10 O 0.01902 0.00463 -0.02007 11 O -0.02256 -0.00438 -0.00632 12 O 0.00116 0.09064 0.05752 13 O 0.01775 0.05332 -0.00000 14 O 0.00175 -0.02426 -0.34113 15 O 0.00250 -0.00912 0.48163 16 O -0.45294 0.00359 -0.66543 17 O 0.45405 0.00319 -0.66513 18 O -0.00777 -0.00450 -0.00480 19 O -0.00547 -0.08947 0.28094 20 O -0.02690 -0.00870 -0.03280 21 O 0.02592 -0.00653 -0.03895 22 O -0.00894 0.00548 -0.05224 23 O 0.01013 -0.01924 -0.00818 24 O 0.00674 0.00960 0.03683 25 O -0.00948 0.01017 0.03865 26 O -0.04882 0.07818 0.02064 27 O -0.03113 0.00775 0.02200 28 O 0.00247 0.00733 0.01390 29 O 0.00174 -0.01523 -0.40845 30 O -0.00100 0.00181 0.48334 31 O -0.45470 -0.00222 -0.66706 32 O 0.45395 -0.00176 -0.66627 33 O -0.00473 -0.00039 0.00942 34 O -0.00274 -0.03618 0.29011 35 O -0.03355 -0.00155 -0.02859 36 O 0.03237 -0.00145 -0.02969 37 O 0.00124 0.00693 -0.07961 38 O 0.01285 -0.00808 -0.01795 39 O 0.04622 -0.02322 0.01336 40 O -0.03604 -0.01806 0.02346 41 O 0.02514 0.08361 0.08230 42 O -0.04174 0.03694 -0.01972 43 O 0.04780 0.02075 -0.01629 44 O -0.00012 -0.00136 1.40635 45 O 0.00132 0.00190 1.40800 46 O -0.00034 -0.00040 1.40011 47 Ru 0.00009 -0.00427 1.64248 48 Ru -0.00508 -0.00472 -2.36948 49 Ru 0.00274 -0.01604 0.38169 50 Ru 0.00266 0.04942 -0.32434 51 Ru 0.00020 -0.02408 -0.03967 52 Ru -0.00199 -0.00903 0.01631 53 Ru 0.01257 0.03283 -0.02160 54 Ru 0.01870 0.07175 0.01615 55 Ru -0.00056 0.00774 1.63668 56 Ru -0.00201 0.01528 -2.36517 57 Ru -0.00601 0.00618 0.37278 58 Ru 0.00256 0.07898 -0.32283 59 Ru 0.00223 -0.00691 -0.00332 60 Ru -0.00004 -0.01045 0.00981 61 Ru 0.01650 -0.06442 0.02358 62 Ru -0.00030 0.00087 1.66317 63 Ru 0.00159 -0.00972 -2.36109 64 Ru 0.00175 -0.00612 0.37748 65 Ru -0.00105 -0.04850 -0.34331 66 Ru -0.00014 0.01229 -0.03291 67 Ru 0.00093 0.01244 0.06890 68 Ru 0.01049 0.05799 -0.01586 69 O -0.00081 0.00519 -0.00422 70 O 0.02537 -0.02860 0.00984 71 O 0.00563 0.00127 -0.00446 72 O 0.02514 0.01477 -0.01302 73 Ti 0.00708 -0.11353 -0.01651 74 Ti 0.02120 0.03339 0.01259 75 H -0.10035 0.00202 0.01744 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H O Ru Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195516 -0.005609 20.176518 ( 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 0.001413 0.007825 23.349539 ( 0.0000, 0.0000, 0.0000) 9 O 3.200469 0.002034 22.707642 ( 0.0000, 0.0000, 0.0000) 10 O 1.242400 1.542534 21.401223 ( 0.0000, 0.0000, 0.0000) 11 O 5.145983 1.541807 21.397577 ( 0.0000, 0.0000, 0.0000) 12 O 0.007409 0.029023 25.893106 ( 0.0000, 0.0000, 0.0000) 13 O 4.444515 1.546027 24.662046 ( 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 3.193827 3.106334 20.173718 ( 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 -0.003666 3.006259 23.332093 ( 0.0000, 0.0000, 0.0000) 23 O 3.204309 3.093582 22.718415 ( 0.0000, 0.0000, 0.0000) 24 O 1.241322 4.664925 21.414635 ( 0.0000, 0.0000, 0.0000) 25 O 5.150161 4.666450 21.415419 ( 0.0000, 0.0000, 0.0000) 26 O 0.028076 3.136732 25.907512 ( 0.0000, 0.0000, 0.0000) 27 O 4.440514 4.640112 24.611031 ( 0.0000, 0.0000, 0.0000) 28 O 1.967626 4.649574 24.587406 ( 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 3.196249 6.213823 20.179019 ( 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 0.000245 6.186525 23.388523 ( 0.0000, 0.0000, 0.0000) 38 O 3.197913 6.214083 22.727861 ( 0.0000, 0.0000, 0.0000) 39 O 1.236537 7.761323 21.417329 ( 0.0000, 0.0000, 0.0000) 40 O 5.155772 7.759730 21.415841 ( 0.0000, 0.0000, 0.0000) 41 O 0.004474 6.280510 25.939732 ( 0.0000, 0.0000, 0.0000) 42 O 4.422877 7.778350 24.610398 ( 0.0000, 0.0000, 0.0000) 43 O 1.974410 7.778227 24.610644 ( 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 -0.003308 -0.002707 21.411325 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193198 1.548858 21.447132 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198560 -0.013151 24.864284 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.005805 1.541910 24.577454 ( 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 -0.004127 3.102644 21.436108 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194252 4.656658 21.451200 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207011 3.107337 24.812116 ( 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 -0.001069 6.210356 21.411906 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196304 7.769356 21.454733 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198589 6.210955 24.801177 ( 0.0000, 0.0000, 0.0000) 69 O 3.192831 6.190342 26.497847 ( 0.0000, 0.0000, 0.0000) 70 O 3.136863 3.100957 26.518908 ( 0.0000, 0.0000, 0.0000) 71 O 3.188813 0.000705 26.558350 ( 0.0000, 0.0000, 0.0000) 72 O 1.962741 1.535173 24.632347 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000704 7.873924 24.883201 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003969 4.910444 24.780761 ( 0.0000, 0.0000, 0.0000) 75 H 0.640328 3.011221 26.656550 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 09:42:34 -2.82 +inf -544.734635 3 1 iter: 2 09:43:30 -2.72 -2.75 -549.348715 3 1 iter: 3 09:44:26 -2.93 -1.80 -544.772864 3 1 iter: 4 09:45:22 -3.62 -3.01 -544.734917 3 1 iter: 5 09:46:18 -4.24 -3.16 -544.725861 3 1 iter: 6 09:47:14 -4.45 -3.42 -544.712882 3 1 iter: 7 09:48:10 -5.18 -3.56 -544.721523 3 1 iter: 8 09:49:06 -5.07 -3.51 -544.714966 2 1 iter: 9 09:50:03 -5.39 -3.89 -544.714312 2 1 iter: 10 09:50:59 -5.55 -3.93 -544.712305 3 1 iter: 11 09:51:54 -5.61 -3.82 -544.714615 3 1 iter: 12 09:52:51 -5.87 -3.90 -544.716152 3 1 iter: 13 09:53:47 -5.85 -3.64 -544.712363 2 1 iter: 14 09:54:43 -6.48 -3.83 -544.713193 2 1 iter: 15 09:55:39 -6.69 -4.13 -544.713803 2 1 iter: 16 09:56:34 -7.24 -4.55 -544.713649 2 1 iter: 17 09:57:30 -7.00 -4.53 -544.714389 2 1 iter: 18 09:58:26 -7.34 -4.43 -544.714114 2 1 iter: 19 09:59:22 -7.35 -4.40 -544.713645 2 1 iter: 20 10:00:18 -7.60 -4.76 -544.713871 2 1 Converged after 20 iterations. Dipole moment: (-62.420788, -50.142482, -0.271606) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.981931 Potential: -598.191410 External: +0.000000 XC: -401.580583 Entropy (-ST): -1.781063 Local: +24.966723 -------------------------- Free energy: -545.604402 Extrapolated: -544.713871 Dipole-layer corrected work functions: 5.686292, 6.510321 eV Fermi level: -6.09831 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.20480 0.49576 0 340 -6.17988 0.46222 0 341 -6.10149 0.33863 0 342 -6.06238 0.27408 1 339 -6.18784 0.47333 1 340 -6.16654 0.44284 1 341 -6.10578 0.34578 1 342 -6.08302 0.30791 Gap: 0.018 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00245 0.01034 -0.34894 1 O -0.00096 0.00927 0.49501 2 O -0.45957 -0.00053 -0.65904 3 O 0.46308 0.00120 -0.65946 4 O -0.00616 -0.01342 -0.00367 5 O 0.00412 -0.03240 0.21116 6 O -0.02461 0.00127 -0.03343 7 O 0.02320 -0.00221 -0.03923 8 O -0.02280 -0.01576 -0.01274 9 O 0.00147 0.01146 0.01785 10 O 0.01555 0.00833 -0.03615 11 O -0.01778 -0.00262 -0.02118 12 O 0.00440 0.07897 0.03393 13 O 0.01618 0.05640 -0.00033 14 O 0.00165 -0.02557 -0.34100 15 O 0.00285 -0.00907 0.48114 16 O -0.45310 0.00355 -0.66465 17 O 0.45424 0.00312 -0.66430 18 O -0.00399 -0.00016 -0.00046 19 O -0.00710 -0.09976 0.29213 20 O -0.02693 -0.00992 -0.03280 21 O 0.02573 -0.00719 -0.04028 22 O -0.01465 0.01982 -0.03281 23 O 0.01244 -0.02249 -0.00461 24 O 0.00405 0.01368 0.03401 25 O -0.00566 0.01273 0.03127 26 O -0.04000 0.09840 0.03844 27 O -0.00293 0.01140 0.02064 28 O -0.02842 0.00877 0.02196 29 O 0.00155 -0.01617 -0.40851 30 O -0.00105 0.00164 0.48286 31 O -0.45498 -0.00210 -0.66631 32 O 0.45427 -0.00163 -0.66552 33 O -0.00504 -0.00088 0.02146 34 O -0.00400 -0.03819 0.29651 35 O -0.03355 -0.00129 -0.02926 36 O 0.03215 -0.00147 -0.03130 37 O -0.00359 -0.00714 -0.03838 38 O 0.01366 -0.01808 -0.00750 39 O 0.05229 -0.02867 -0.00070 40 O -0.04706 -0.02305 0.00533 41 O 0.01727 0.03015 0.04337 42 O -0.01525 0.03837 -0.01944 43 O 0.02668 0.02913 -0.01707 44 O -0.00012 -0.00103 1.40616 45 O 0.00139 0.00187 1.40812 46 O -0.00033 -0.00054 1.40002 47 Ru 0.00006 -0.00417 1.64451 48 Ru -0.00524 -0.00515 -2.37016 49 Ru 0.00240 -0.01622 0.38044 50 Ru 0.00314 0.05430 -0.32458 51 Ru -0.00004 -0.01519 -0.02105 52 Ru -0.00003 -0.01383 0.00491 53 Ru 0.01923 0.03935 -0.01214 54 Ru 0.01390 -0.02559 -0.01672 55 Ru -0.00059 0.00772 1.63809 56 Ru -0.00216 0.01569 -2.36573 57 Ru -0.00706 0.00440 0.37111 58 Ru 0.00321 0.08115 -0.32203 59 Ru -0.00190 0.00405 -0.03023 60 Ru 0.00239 -0.00813 0.00987 61 Ru 0.01261 -0.05197 0.01603 62 Ru -0.00036 0.00095 1.66458 63 Ru 0.00151 -0.00944 -2.36148 64 Ru 0.00190 -0.00571 0.37323 65 Ru -0.00022 -0.05026 -0.34368 66 Ru 0.00004 0.01073 -0.05473 67 Ru 0.00276 0.01171 0.05187 68 Ru 0.00358 0.04809 -0.01030 69 O -0.00119 0.00232 -0.00604 70 O 0.02224 -0.03241 0.02388 71 O 0.01148 0.00096 -0.00299 72 O 0.03106 0.02677 -0.00893 73 Ti 0.00641 -0.14449 -0.00694 74 Ti 0.01483 0.00907 -0.00041 75 H -0.09342 0.00902 0.00988 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H O Ru Ti O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195261 -0.006057 20.176159 ( 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 0.000857 0.006204 23.348106 ( 0.0000, 0.0000, 0.0000) 9 O 3.200520 0.002067 22.708027 ( 0.0000, 0.0000, 0.0000) 10 O 1.242827 1.542558 21.400744 ( 0.0000, 0.0000, 0.0000) 11 O 5.145332 1.541552 21.397516 ( 0.0000, 0.0000, 0.0000) 12 O 0.007652 0.031305 25.894984 ( 0.0000, 0.0000, 0.0000) 13 O 4.445443 1.547707 24.662188 ( 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 3.193553 3.106118 20.173575 ( 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 -0.003866 3.006275 23.330469 ( 0.0000, 0.0000, 0.0000) 23 O 3.204727 3.092920 22.718146 ( 0.0000, 0.0000, 0.0000) 24 O 1.241464 4.665100 21.415645 ( 0.0000, 0.0000, 0.0000) 25 O 5.149897 4.666651 21.416521 ( 0.0000, 0.0000, 0.0000) 26 O 0.026718 3.139543 25.908058 ( 0.0000, 0.0000, 0.0000) 27 O 4.439926 4.640374 24.611857 ( 0.0000, 0.0000, 0.0000) 28 O 1.967936 4.649798 24.587681 ( 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 3.196081 6.213778 20.179292 ( 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 0.000287 6.186852 23.386406 ( 0.0000, 0.0000, 0.0000) 38 O 3.198363 6.213788 22.727315 ( 0.0000, 0.0000, 0.0000) 39 O 1.237758 7.760575 21.417821 ( 0.0000, 0.0000, 0.0000) 40 O 5.154728 7.759105 21.416598 ( 0.0000, 0.0000, 0.0000) 41 O 0.005193 6.283369 25.941457 ( 0.0000, 0.0000, 0.0000) 42 O 4.421904 7.779569 24.609825 ( 0.0000, 0.0000, 0.0000) 43 O 1.975840 7.778934 24.610253 ( 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 -0.003358 -0.003357 21.409998 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193109 1.548494 21.447495 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199077 -0.012094 24.863796 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006477 1.543849 24.578427 ( 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 -0.004166 3.102395 21.435949 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194238 4.656345 21.451373 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.207550 3.106188 24.812731 ( 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 -0.001102 6.210588 21.410589 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196339 7.769639 21.456418 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.198988 6.212453 24.800927 ( 0.0000, 0.0000, 0.0000) 69 O 3.192906 6.190456 26.497514 ( 0.0000, 0.0000, 0.0000) 70 O 3.137140 3.099772 26.518901 ( 0.0000, 0.0000, 0.0000) 71 O 3.188967 0.000882 26.558015 ( 0.0000, 0.0000, 0.0000) 72 O 1.963441 1.535552 24.631765 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.000983 7.872427 24.883621 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004726 4.912283 24.781218 ( 0.0000, 0.0000, 0.0000) 75 H 0.635957 3.010908 26.658580 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:02:26 -3.50 +inf -544.719040 3 1 iter: 2 10:03:22 -3.17 -2.98 -546.569005 3 1 iter: 3 10:04:18 -3.32 -2.01 -544.743456 3 1 iter: 4 10:05:14 -4.05 -3.03 -544.723341 3 1 iter: 5 10:06:11 -4.74 -3.53 -544.720297 2 1 iter: 6 10:07:07 -5.01 -3.74 -544.715120 3 1 iter: 7 10:08:03 -5.59 -3.72 -544.720770 3 1 iter: 8 10:08:59 -5.60 -3.74 -544.716778 2 1 iter: 9 10:09:55 -6.11 -4.11 -544.716689 2 1 iter: 10 10:10:51 -6.21 -4.09 -544.715283 2 1 iter: 11 10:11:47 -6.27 -4.06 -544.716807 2 1 iter: 12 10:12:43 -6.36 -4.16 -544.716693 3 1 iter: 13 10:13:39 -6.36 -3.95 -544.715330 2 1 iter: 14 10:14:35 -6.77 -4.20 -544.715614 2 1 iter: 15 10:15:31 -7.20 -4.47 -544.715929 2 1 iter: 16 10:16:26 -7.70 -4.78 -544.715795 2 1 Converged after 16 iterations. Dipole moment: (-62.431364, -50.177038, -0.270472) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.726552 Potential: -597.985656 External: +0.000000 XC: -401.535859 Entropy (-ST): -1.780891 Local: +24.969615 -------------------------- Free energy: -545.606241 Extrapolated: -544.715795 Dipole-layer corrected work functions: 5.686437, 6.507024 eV Fermi level: -6.09673 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.20350 0.49611 0 340 -6.17802 0.46182 0 341 -6.09991 0.33863 0 342 -6.06058 0.27373 1 339 -6.18603 0.47300 1 340 -6.16506 0.44298 1 341 -6.10415 0.34569 1 342 -6.08129 0.30765 Gap: 0.019 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00254 0.01043 -0.34818 1 O -0.00079 0.00925 0.49647 2 O -0.45987 -0.00059 -0.65892 3 O 0.46338 0.00114 -0.65930 4 O -0.00447 -0.01126 0.00299 5 O 0.00359 -0.03731 0.20677 6 O -0.02466 0.00131 -0.03392 7 O 0.02331 -0.00223 -0.04074 8 O -0.01281 0.01885 0.04212 9 O 0.00221 0.01741 0.02608 10 O 0.00214 0.00059 -0.03847 11 O -0.00512 -0.00531 -0.02956 12 O 0.00931 0.02174 -0.03636 13 O 0.01568 0.03562 0.00514 14 O 0.00159 -0.02535 -0.34070 15 O 0.00297 -0.00905 0.48155 16 O -0.45349 0.00352 -0.66438 17 O 0.45463 0.00308 -0.66405 18 O -0.00131 0.00310 0.00357 19 O -0.00810 -0.09936 0.29300 20 O -0.02723 -0.00978 -0.03252 21 O 0.02601 -0.00689 -0.04081 22 O -0.00806 0.01600 -0.00441 23 O 0.01128 -0.01883 -0.00085 24 O -0.00091 0.00928 0.01559 25 O 0.00290 0.00878 0.00937 26 O -0.04554 0.09050 0.01623 27 O 0.02913 0.01542 0.01732 28 O -0.04515 0.00755 0.02798 29 O 0.00150 -0.01761 -0.40824 30 O -0.00099 0.00146 0.48406 31 O -0.45527 -0.00199 -0.66618 32 O 0.45456 -0.00149 -0.66541 33 O -0.00322 -0.00138 0.02750 34 O -0.00473 -0.03844 0.29029 35 O -0.03358 -0.00201 -0.02981 36 O 0.03212 -0.00233 -0.03271 37 O -0.00489 -0.01937 0.02681 38 O 0.01144 -0.02079 0.00674 39 O 0.03121 -0.01903 -0.00946 40 O -0.02988 -0.01652 -0.00769 41 O 0.01245 -0.01707 0.01760 42 O 0.02709 0.03089 -0.00993 43 O -0.01005 0.03458 -0.00984 44 O -0.00010 -0.00084 1.40532 45 O 0.00140 0.00193 1.40688 46 O -0.00032 -0.00063 1.39875 47 Ru 0.00005 -0.00393 1.64509 48 Ru -0.00530 -0.00503 -2.37212 49 Ru 0.00204 -0.01746 0.38094 50 Ru 0.00305 0.05568 -0.33014 51 Ru 0.00155 -0.00468 0.00288 52 Ru -0.00094 -0.01533 -0.00729 53 Ru 0.01873 0.04104 -0.00588 54 Ru 0.00892 -0.09273 -0.05448 55 Ru -0.00058 0.00764 1.63888 56 Ru -0.00221 0.01560 -2.36689 57 Ru -0.00741 0.00280 0.37102 58 Ru 0.00321 0.08018 -0.32630 59 Ru -0.00358 0.00971 -0.03754 60 Ru 0.00171 -0.00874 0.00702 61 Ru 0.00380 0.00107 -0.00619 62 Ru -0.00036 0.00079 1.66556 63 Ru 0.00142 -0.00941 -2.36340 64 Ru 0.00177 -0.00375 0.37936 65 Ru -0.00013 -0.04886 -0.34955 66 Ru 0.00082 0.00757 -0.04713 67 Ru 0.00254 0.00845 0.01185 68 Ru -0.00153 0.01557 -0.01290 69 O -0.00032 0.00117 0.00180 70 O 0.01471 -0.03028 0.04455 71 O 0.01349 0.00463 -0.00233 72 O 0.01932 0.02767 -0.00455 73 Ti 0.00587 -0.02516 0.00336 74 Ti 0.00413 0.00749 -0.01295 75 H -0.08248 0.01477 0.02191 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.194953 -0.006647 20.175841 ( 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 0.000274 0.005534 23.347667 ( 0.0000, 0.0000, 0.0000) 9 O 3.200610 0.002316 22.708850 ( 0.0000, 0.0000, 0.0000) 10 O 1.243200 1.542478 21.399801 ( 0.0000, 0.0000, 0.0000) 11 O 5.144687 1.541185 21.397050 ( 0.0000, 0.0000, 0.0000) 12 O 0.008064 0.033192 25.895700 ( 0.0000, 0.0000, 0.0000) 13 O 4.446575 1.549719 24.662695 ( 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 3.193268 3.105943 20.173488 ( 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 -0.004015 3.006362 23.329146 ( 0.0000, 0.0000, 0.0000) 23 O 3.205268 3.092076 22.717861 ( 0.0000, 0.0000, 0.0000) 24 O 1.241533 4.665262 21.416657 ( 0.0000, 0.0000, 0.0000) 25 O 5.149772 4.666835 21.417560 ( 0.0000, 0.0000, 0.0000) 26 O 0.024471 3.143165 25.908185 ( 0.0000, 0.0000, 0.0000) 27 O 4.440256 4.640924 24.612918 ( 0.0000, 0.0000, 0.0000) 28 O 1.967485 4.650178 24.588260 ( 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 3.195891 6.213710 20.179871 ( 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 0.000339 6.186816 23.385768 ( 0.0000, 0.0000, 0.0000) 38 O 3.198945 6.213307 22.726911 ( 0.0000, 0.0000, 0.0000) 39 O 1.238993 7.759776 21.418351 ( 0.0000, 0.0000, 0.0000) 40 O 5.153644 7.758418 21.417386 ( 0.0000, 0.0000, 0.0000) 41 O 0.006000 6.285597 25.943237 ( 0.0000, 0.0000, 0.0000) 42 O 4.421839 7.781091 24.609334 ( 0.0000, 0.0000, 0.0000) 43 O 1.976668 7.780082 24.609919 ( 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 -0.003379 -0.003871 21.408921 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192994 1.547915 21.447597 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199754 -0.010459 24.863212 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007132 1.543826 24.577747 ( 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 -0.004256 3.102289 21.435275 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194231 4.655915 21.451492 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208074 3.105760 24.813252 ( 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 -0.001113 6.210807 21.409210 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196402 7.769977 21.457667 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199370 6.213838 24.800565 ( 0.0000, 0.0000, 0.0000) 69 O 3.192984 6.190611 26.497297 ( 0.0000, 0.0000, 0.0000) 70 O 3.137646 3.098235 26.519609 ( 0.0000, 0.0000, 0.0000) 71 O 3.189275 0.001175 26.557529 ( 0.0000, 0.0000, 0.0000) 72 O 1.964176 1.536372 24.631227 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001346 7.871850 24.883913 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005404 4.914417 24.781496 ( 0.0000, 0.0000, 0.0000) 75 H 0.630563 3.011071 26.660937 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:18:34 -3.58 +inf -544.753922 3 1 iter: 2 10:19:30 -3.07 -2.88 -547.736079 2 1 iter: 3 10:20:26 -3.28 -1.81 -544.760267 3 1 iter: 4 10:21:22 -3.79 -2.87 -544.730165 3 1 iter: 5 10:22:18 -4.44 -3.45 -544.729299 2 1 iter: 6 10:23:14 -5.17 -3.45 -544.720869 3 1 iter: 7 10:24:11 -5.63 -3.84 -544.721050 2 1 iter: 8 10:25:06 -5.78 -3.90 -544.716511 3 1 iter: 9 10:26:03 -6.05 -3.77 -544.718162 2 1 iter: 10 10:26:59 -5.86 -4.05 -544.719958 2 1 iter: 11 10:27:55 -6.45 -3.76 -544.718613 2 1 iter: 12 10:28:51 -6.42 -4.17 -544.717516 2 1 iter: 13 10:29:47 -6.32 -4.38 -544.718074 2 1 iter: 14 10:30:43 -6.66 -4.34 -544.717057 2 1 iter: 15 10:31:39 -6.84 -4.26 -544.717629 2 1 iter: 16 10:32:34 -7.16 -4.70 -544.717435 2 1 iter: 17 10:33:30 -7.54 -4.76 -544.717561 2 1 Converged after 17 iterations. Dipole moment: (-62.412862, -50.319773, -0.270867) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.558291 Potential: -597.860206 External: +0.000000 XC: -401.496903 Entropy (-ST): -1.780246 Local: +24.971380 -------------------------- Free energy: -545.607684 Extrapolated: -544.717561 Dipole-layer corrected work functions: 5.686403, 6.508191 eV Fermi level: -6.09730 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.20383 0.49581 0 340 -6.17863 0.46188 0 341 -6.10080 0.33918 0 342 -6.06110 0.27365 1 339 -6.18652 0.47290 1 340 -6.16574 0.44315 1 341 -6.10480 0.34584 1 342 -6.08169 0.30737 Gap: 0.019 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00256 0.01009 -0.34794 1 O -0.00060 0.00910 0.49720 2 O -0.45993 -0.00060 -0.65924 3 O 0.46341 0.00109 -0.65957 4 O -0.00269 -0.00861 0.00364 5 O 0.00346 -0.04165 0.20309 6 O -0.02455 0.00124 -0.03352 7 O 0.02315 -0.00232 -0.04095 8 O -0.00285 0.02448 0.03584 9 O 0.00314 0.01627 0.02935 10 O -0.00785 -0.00285 -0.03606 11 O 0.00476 -0.00381 -0.03225 12 O 0.01319 -0.01151 -0.05973 13 O 0.01100 0.01095 0.00332 14 O 0.00154 -0.02557 -0.34004 15 O 0.00309 -0.00868 0.48146 16 O -0.45350 0.00360 -0.66460 17 O 0.45465 0.00313 -0.66425 18 O 0.00072 0.00419 0.00581 19 O -0.00856 -0.09864 0.28772 20 O -0.02754 -0.00947 -0.03166 21 O 0.02621 -0.00649 -0.04037 22 O -0.00251 0.00302 0.00741 23 O 0.01056 -0.01669 0.00142 24 O -0.00370 0.00596 -0.00093 25 O 0.00753 0.00644 -0.00917 26 O -0.01940 0.05028 0.00274 27 O 0.02304 0.00964 0.01103 28 O -0.02767 0.00412 0.03057 29 O 0.00147 -0.01782 -0.40852 30 O -0.00092 0.00113 0.48470 31 O -0.45525 -0.00201 -0.66645 32 O 0.45457 -0.00149 -0.66571 33 O -0.00128 -0.00201 0.02738 34 O -0.00497 -0.03824 0.28447 35 O -0.03346 -0.00278 -0.02968 36 O 0.03184 -0.00323 -0.03317 37 O -0.00478 -0.00619 0.04051 38 O 0.00829 -0.01895 0.01744 39 O 0.01054 -0.00923 -0.01125 40 O -0.01138 -0.01010 -0.01274 41 O 0.01035 -0.02846 -0.00177 42 O 0.03831 0.01881 -0.00511 43 O -0.01919 0.03311 -0.00708 44 O -0.00008 -0.00091 1.40683 45 O 0.00139 0.00222 1.40798 46 O -0.00033 -0.00060 1.39980 47 Ru 0.00003 -0.00404 1.64477 48 Ru -0.00532 -0.00483 -2.37292 49 Ru 0.00131 -0.01889 0.38135 50 Ru 0.00331 0.05732 -0.33392 51 Ru 0.00040 -0.00242 0.02729 52 Ru -0.00098 -0.00941 -0.00983 53 Ru 0.01829 0.02421 0.00430 54 Ru 0.00023 -0.04865 -0.03109 55 Ru -0.00057 0.00769 1.63846 56 Ru -0.00223 0.01563 -2.36676 57 Ru -0.00804 0.00145 0.37137 58 Ru 0.00340 0.07878 -0.33043 59 Ru -0.00375 0.00821 -0.02583 60 Ru 0.00244 -0.00621 0.01134 61 Ru 0.00256 0.04534 0.01225 62 Ru -0.00036 0.00082 1.66555 63 Ru 0.00133 -0.00965 -2.36424 64 Ru 0.00137 -0.00233 0.38568 65 Ru 0.00008 -0.04792 -0.35414 66 Ru 0.00129 0.00615 -0.02001 67 Ru 0.00170 0.00237 -0.00211 68 Ru -0.00490 0.00564 -0.00085 69 O 0.00001 0.00221 -0.00609 70 O 0.01035 -0.02455 0.02858 71 O 0.01477 0.00665 -0.00143 72 O 0.01085 0.02214 -0.00418 73 Ti 0.00612 0.01310 0.01394 74 Ti -0.00258 -0.01462 -0.00813 75 H -0.08943 0.02485 0.01073 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO ORu Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194424 -0.007819 20.175059 ( 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 -0.000640 0.006240 23.346095 ( 0.0000, 0.0000, 0.0000) 9 O 3.200831 0.002846 22.710822 ( 0.0000, 0.0000, 0.0000) 10 O 1.243816 1.542345 21.397582 ( 0.0000, 0.0000, 0.0000) 11 O 5.143658 1.540684 21.395603 ( 0.0000, 0.0000, 0.0000) 12 O 0.008896 0.034869 25.894038 ( 0.0000, 0.0000, 0.0000) 13 O 4.448336 1.553134 24.664141 ( 0.0000, 0.0000, 0.0000) 14 O 0.000000 3.108715 16.954527 ( 0.0000, 0.0000, 0.0000) 15 O 3.197700 3.108715 16.243168 ( 0.0000, 0.0000, 0.0000) 16 O 1.243169 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 17 O 5.152232 4.663072 15.000000 ( 0.0000, 0.0000, 0.0000) 18 O 3.192849 3.105738 20.173336 ( 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 -0.004071 3.006379 23.326992 ( 0.0000, 0.0000, 0.0000) 23 O 3.206242 3.090518 22.717203 ( 0.0000, 0.0000, 0.0000) 24 O 1.241516 4.665455 21.418292 ( 0.0000, 0.0000, 0.0000) 25 O 5.149838 4.667102 21.419190 ( 0.0000, 0.0000, 0.0000) 26 O 0.020001 3.147814 25.906555 ( 0.0000, 0.0000, 0.0000) 27 O 4.441102 4.642025 24.614837 ( 0.0000, 0.0000, 0.0000) 28 O 1.966820 4.650803 24.589675 ( 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 3.195605 6.213605 20.180965 ( 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 0.000479 6.187602 23.386915 ( 0.0000, 0.0000, 0.0000) 38 O 3.200012 6.212540 22.726357 ( 0.0000, 0.0000, 0.0000) 39 O 1.240498 7.758658 21.419890 ( 0.0000, 0.0000, 0.0000) 40 O 5.152380 7.757385 21.419322 ( 0.0000, 0.0000, 0.0000) 41 O 0.007366 6.287738 25.946396 ( 0.0000, 0.0000, 0.0000) 42 O 4.422447 7.783700 24.608736 ( 0.0000, 0.0000, 0.0000) 43 O 1.977550 7.782297 24.609459 ( 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 -0.003405 -0.004421 21.407662 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192853 1.546969 21.447544 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200903 -0.007572 24.862088 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007770 1.543619 24.575843 ( 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 -0.004380 3.102035 21.433872 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194309 4.655158 21.451729 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.208912 3.106824 24.815272 ( 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 -0.001081 6.211168 21.408590 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196549 7.770509 21.459198 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199992 6.216327 24.800235 ( 0.0000, 0.0000, 0.0000) 69 O 3.192982 6.191062 26.496846 ( 0.0000, 0.0000, 0.0000) 70 O 3.139636 3.095708 26.521523 ( 0.0000, 0.0000, 0.0000) 71 O 3.189982 0.001718 26.556367 ( 0.0000, 0.0000, 0.0000) 72 O 1.965167 1.538231 24.630568 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002025 7.869829 24.884271 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006175 4.916073 24.783038 ( 0.0000, 0.0000, 0.0000) 75 H 0.620644 3.013335 26.662334 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:35:37 -3.17 +inf -544.752057 2 1 iter: 2 10:36:34 -3.04 -2.90 -547.492419 3 1 iter: 3 10:37:30 -3.28 -1.83 -544.757790 3 1 iter: 4 10:38:26 -3.75 -2.88 -544.728558 3 1 iter: 5 10:39:22 -4.41 -3.43 -544.729973 3 1 iter: 6 10:40:18 -5.10 -3.45 -544.724038 3 1 iter: 7 10:41:14 -5.49 -3.73 -544.719127 2 1 iter: 8 10:42:11 -5.82 -3.64 -544.719206 2 1 iter: 9 10:43:07 -6.02 -3.88 -544.720011 2 1 iter: 10 10:44:03 -5.69 -3.93 -544.722616 2 1 iter: 11 10:44:59 -6.19 -3.66 -544.720311 2 1 iter: 12 10:45:55 -5.98 -3.97 -544.719642 2 1 iter: 13 10:46:51 -6.33 -4.20 -544.718531 2 1 iter: 14 10:47:47 -6.70 -4.14 -544.719561 2 1 iter: 15 10:48:43 -6.82 -4.52 -544.719451 2 1 iter: 16 10:49:39 -7.22 -4.52 -544.719148 2 1 iter: 17 10:50:35 -7.35 -4.35 -544.719433 2 1 iter: 18 10:51:31 -7.54 -4.70 -544.719584 2 1 Converged after 18 iterations. Dipole moment: (-62.342925, -50.630743, -0.270342) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.549557 Potential: -597.866249 External: +0.000000 XC: -401.491152 Entropy (-ST): -1.779381 Local: +24.977950 -------------------------- Free energy: -545.609275 Extrapolated: -544.719584 Dipole-layer corrected work functions: 5.685979, 6.506174 eV Fermi level: -6.09608 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.20201 0.49505 0 340 -6.17780 0.46243 0 341 -6.10007 0.33998 0 342 -6.05985 0.27361 1 339 -6.18536 0.47298 1 340 -6.16454 0.44318 1 341 -6.10389 0.34636 1 342 -6.08021 0.30694 Gap: 0.020 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00261 0.00934 -0.34662 1 O -0.00023 0.00898 0.49901 2 O -0.45967 -0.00066 -0.65896 3 O 0.46308 0.00098 -0.65920 4 O 0.00196 -0.00193 0.01039 5 O 0.00287 -0.05009 0.19756 6 O -0.02435 0.00119 -0.03228 7 O 0.02285 -0.00227 -0.04091 8 O 0.01281 0.02205 0.03648 9 O 0.00354 0.01432 0.01801 10 O -0.02174 -0.00795 -0.02638 11 O 0.01968 -0.00026 -0.03156 12 O 0.01487 -0.03382 -0.07199 13 O -0.00433 -0.03967 -0.01448 14 O 0.00148 -0.02536 -0.33819 15 O 0.00327 -0.00820 0.48210 16 O -0.45332 0.00354 -0.66414 17 O 0.45447 0.00302 -0.66376 18 O 0.00474 0.00561 0.01087 19 O -0.00968 -0.09629 0.27691 20 O -0.02816 -0.00899 -0.02935 21 O 0.02670 -0.00588 -0.03881 22 O 0.00403 -0.00614 0.02119 23 O 0.00685 -0.01121 0.01101 24 O -0.00682 0.00319 -0.02413 25 O 0.01223 0.00431 -0.03492 26 O 0.00881 -0.00770 -0.04444 27 O 0.00189 0.00386 -0.00570 28 O 0.00469 0.00347 0.03220 29 O 0.00142 -0.01850 -0.40839 30 O -0.00079 0.00055 0.48578 31 O -0.45494 -0.00186 -0.66612 32 O 0.45428 -0.00127 -0.66539 33 O 0.00263 -0.00155 0.02315 34 O -0.00528 -0.03704 0.28757 35 O -0.03279 -0.00419 -0.02897 36 O 0.03094 -0.00495 -0.03366 37 O -0.00481 -0.00774 0.04119 38 O 0.00163 -0.02020 0.03431 39 O -0.01528 0.00406 -0.02169 40 O 0.01208 -0.00013 -0.03068 41 O 0.00395 -0.04310 -0.02345 42 O 0.04151 -0.00672 0.00235 43 O -0.02443 0.02595 -0.00289 44 O -0.00005 -0.00087 1.40878 45 O 0.00134 0.00267 1.40919 46 O -0.00036 -0.00057 1.40111 47 Ru 0.00001 -0.00404 1.64389 48 Ru -0.00530 -0.00427 -2.37135 49 Ru 0.00033 -0.02102 0.37930 50 Ru 0.00353 0.05847 -0.33909 51 Ru -0.00033 0.00134 0.04575 52 Ru -0.00179 -0.00772 -0.01101 53 Ru 0.01699 0.01306 0.01392 54 Ru -0.00201 0.00414 -0.00789 55 Ru -0.00055 0.00760 1.63762 56 Ru -0.00223 0.01528 -2.36328 57 Ru -0.00868 -0.00095 0.37250 58 Ru 0.00343 0.07829 -0.33202 59 Ru -0.00296 0.00896 -0.01097 60 Ru 0.00313 -0.00353 0.01750 61 Ru -0.00466 0.07949 0.01888 62 Ru -0.00034 0.00080 1.66540 63 Ru 0.00120 -0.00987 -2.36224 64 Ru 0.00085 -0.00011 0.39800 65 Ru 0.00015 -0.04733 -0.35616 66 Ru 0.00246 0.00018 0.00704 67 Ru -0.00001 0.00082 -0.01811 68 Ru -0.00754 -0.00145 -0.00602 69 O 0.00109 0.00218 -0.00076 70 O -0.00570 -0.00594 0.01269 71 O 0.01651 0.00905 0.01101 72 O -0.00264 0.01134 -0.00074 73 Ti 0.00582 0.06174 0.01946 74 Ti -0.00951 -0.01362 -0.01524 75 H -0.07837 0.02774 0.03171 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194070 -0.008533 20.174764 ( 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 -0.000779 0.007379 23.346738 ( 0.0000, 0.0000, 0.0000) 9 O 3.201030 0.003154 22.712094 ( 0.0000, 0.0000, 0.0000) 10 O 1.243781 1.541824 21.396363 ( 0.0000, 0.0000, 0.0000) 11 O 5.143260 1.540071 21.394761 ( 0.0000, 0.0000, 0.0000) 12 O 0.009801 0.036851 25.893889 ( 0.0000, 0.0000, 0.0000) 13 O 4.449375 1.554721 24.665201 ( 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 3.192546 3.105508 20.173386 ( 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 3.005931 23.326147 ( 0.0000, 0.0000, 0.0000) 23 O 3.206984 3.089396 22.716920 ( 0.0000, 0.0000, 0.0000) 24 O 1.241383 4.665319 21.418589 ( 0.0000, 0.0000, 0.0000) 25 O 5.149992 4.667039 21.419437 ( 0.0000, 0.0000, 0.0000) 26 O 0.018209 3.150596 25.904230 ( 0.0000, 0.0000, 0.0000) 27 O 4.442157 4.642812 24.615917 ( 0.0000, 0.0000, 0.0000) 28 O 1.966658 4.651543 24.590305 ( 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 3.195451 6.213459 20.181722 ( 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 0.000664 6.187696 23.388047 ( 0.0000, 0.0000, 0.0000) 38 O 3.200680 6.211958 22.726383 ( 0.0000, 0.0000, 0.0000) 39 O 1.240873 7.758158 21.420490 ( 0.0000, 0.0000, 0.0000) 40 O 5.152031 7.756876 21.420040 ( 0.0000, 0.0000, 0.0000) 41 O 0.008293 6.290128 25.947255 ( 0.0000, 0.0000, 0.0000) 42 O 4.423679 7.785023 24.608648 ( 0.0000, 0.0000, 0.0000) 43 O 1.977705 7.783849 24.609445 ( 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 -0.003481 -0.004731 21.407951 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192633 1.546200 21.447301 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201872 -0.005664 24.861510 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008288 1.543787 24.574775 ( 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 -0.004553 3.101870 21.433104 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194319 4.654634 21.451891 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209494 3.108778 24.816390 ( 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 -0.001051 6.211107 21.408877 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196590 7.770683 21.459520 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.200470 6.217693 24.800028 ( 0.0000, 0.0000, 0.0000) 69 O 3.193208 6.191416 26.496769 ( 0.0000, 0.0000, 0.0000) 70 O 3.139956 3.093628 26.522532 ( 0.0000, 0.0000, 0.0000) 71 O 3.190534 0.002418 26.555816 ( 0.0000, 0.0000, 0.0000) 72 O 1.965835 1.539560 24.630025 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002605 7.872016 24.884205 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006825 4.918037 24.784616 ( 0.0000, 0.0000, 0.0000) 75 H 0.611270 3.014513 26.665553 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 10:53:39 -3.40 +inf -544.835906 3 1 iter: 2 10:54:35 -2.25 -2.47 -560.680843 3 1 iter: 3 10:55:31 -2.47 -1.53 -544.888265 4 1 iter: 4 10:56:27 -3.16 -2.63 -544.773640 3 1 iter: 5 10:57:23 -3.69 -2.85 -544.746449 3 1 iter: 6 10:58:19 -4.07 -3.17 -544.728799 3 1 iter: 7 10:59:14 -4.35 -3.51 -544.718872 3 1 iter: 8 11:00:11 -5.19 -3.68 -544.725571 2 1 iter: 9 11:01:06 -5.30 -3.52 -544.721427 2 1 iter: 10 11:02:03 -5.55 -4.04 -544.720617 2 1 iter: 11 11:02:59 -5.76 -4.20 -544.720246 2 1 iter: 12 11:03:55 -6.02 -4.18 -544.720572 2 1 iter: 13 11:04:51 -6.24 -4.16 -544.720049 2 1 iter: 14 11:05:47 -6.31 -4.44 -544.724400 2 1 iter: 15 11:06:43 -6.17 -3.66 -544.720032 2 1 iter: 16 11:07:39 -6.78 -4.27 -544.720392 2 1 iter: 17 11:08:35 -7.11 -4.66 -544.720397 2 1 iter: 18 11:09:31 -7.43 -4.72 -544.720581 2 1 Converged after 18 iterations. Dipole moment: (-62.438583, -50.967413, -0.268676) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.585536 Potential: -597.893668 External: +0.000000 XC: -401.502358 Entropy (-ST): -1.779546 Local: +24.979683 -------------------------- Free energy: -545.610354 Extrapolated: -544.720581 Dipole-layer corrected work functions: 5.686548, 6.501688 eV Fermi level: -6.09412 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.20032 0.49539 0 340 -6.17534 0.46171 0 341 -6.09862 0.34084 0 342 -6.05802 0.27381 1 339 -6.18290 0.47229 1 340 -6.16297 0.44375 1 341 -6.10142 0.34550 1 342 -6.07813 0.30675 Gap: 0.020 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00265 0.00893 -0.34786 1 O -0.00007 0.00866 0.49799 2 O -0.46036 -0.00073 -0.65875 3 O 0.46373 0.00092 -0.65893 4 O 0.00388 0.00009 0.00428 5 O 0.00246 -0.05409 0.19973 6 O -0.02496 0.00111 -0.03222 7 O 0.02334 -0.00236 -0.04133 8 O 0.01556 0.01061 0.00805 9 O 0.00410 0.00826 0.01146 10 O -0.01887 -0.00259 -0.02150 11 O 0.01978 0.00606 -0.02772 12 O 0.01893 -0.03875 -0.06304 13 O -0.00868 -0.04855 -0.02265 14 O 0.00140 -0.02596 -0.33895 15 O 0.00337 -0.00763 0.48095 16 O -0.45397 0.00375 -0.66384 17 O 0.45513 0.00316 -0.66344 18 O 0.00630 0.00468 0.01000 19 O -0.01041 -0.09715 0.26923 20 O -0.02933 -0.00890 -0.02933 21 O 0.02777 -0.00558 -0.03909 22 O 0.00152 -0.00349 0.00542 23 O 0.00570 -0.01070 0.01056 24 O -0.00275 0.00268 -0.02440 25 O 0.00788 0.00406 -0.03529 26 O 0.03426 -0.01900 -0.02388 27 O -0.02155 -0.00007 -0.01049 28 O 0.02075 0.00297 0.03626 29 O 0.00131 -0.01824 -0.41026 30 O -0.00078 0.00025 0.48495 31 O -0.45561 -0.00198 -0.66587 32 O 0.45501 -0.00135 -0.66509 33 O 0.00411 -0.00109 0.01519 34 O -0.00518 -0.03698 0.29039 35 O -0.03349 -0.00476 -0.02967 36 O 0.03149 -0.00576 -0.03482 37 O -0.00474 0.00495 0.02346 38 O -0.00030 -0.01830 0.03644 39 O -0.01725 0.00620 -0.01792 40 O 0.01529 0.00277 -0.02859 41 O 0.00167 -0.03857 -0.01710 42 O 0.02276 -0.01556 0.00606 43 O -0.00963 0.01848 0.00086 44 O -0.00006 -0.00134 1.40392 45 O 0.00132 0.00330 1.40421 46 O -0.00041 -0.00038 1.39608 47 Ru 0.00001 -0.00448 1.64601 48 Ru -0.00527 -0.00407 -2.37636 49 Ru -0.00050 -0.02310 0.37535 50 Ru 0.00410 0.05765 -0.34215 51 Ru -0.00279 0.00292 0.03826 52 Ru -0.00083 0.00491 -0.00675 53 Ru 0.01114 -0.00049 0.01270 54 Ru -0.00795 0.04177 0.00897 55 Ru -0.00056 0.00781 1.63938 56 Ru -0.00221 0.01537 -2.36779 57 Ru -0.00928 -0.00141 0.37003 58 Ru 0.00372 0.08020 -0.33629 59 Ru -0.00075 0.00420 0.00082 60 Ru 0.00436 0.00105 0.01870 61 Ru 0.00077 0.06384 0.02110 62 Ru -0.00033 0.00101 1.66749 63 Ru 0.00114 -0.01016 -2.36762 64 Ru 0.00049 0.00043 0.39891 65 Ru 0.00052 -0.04695 -0.35860 66 Ru 0.00205 -0.00101 0.01343 67 Ru -0.00076 -0.00798 -0.01433 68 Ru -0.00647 0.01156 -0.00631 69 O 0.00088 0.00187 -0.00430 70 O -0.00542 0.00660 0.00484 71 O 0.01684 0.00613 0.01440 72 O -0.00281 0.00328 0.00625 73 Ti 0.00635 0.02531 0.02799 74 Ti -0.01170 -0.01810 -0.01967 75 H -0.08382 0.02413 0.03007 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193438 -0.010192 20.173987 ( 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 0.009980 23.346583 ( 0.0000, 0.0000, 0.0000) 9 O 3.201566 0.004167 22.715337 ( 0.0000, 0.0000, 0.0000) 10 O 1.243560 1.541066 21.392568 ( 0.0000, 0.0000, 0.0000) 11 O 5.142757 1.539269 21.391718 ( 0.0000, 0.0000, 0.0000) 12 O 0.012101 0.038958 25.890026 ( 0.0000, 0.0000, 0.0000) 13 O 4.451393 1.557245 24.666712 ( 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 3.192142 3.105274 20.173687 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003286 3.005388 23.323822 ( 0.0000, 0.0000, 0.0000) 23 O 3.208714 3.086621 22.716487 ( 0.0000, 0.0000, 0.0000) 24 O 1.241119 4.665382 21.419248 ( 0.0000, 0.0000, 0.0000) 25 O 5.150511 4.667286 21.419653 ( 0.0000, 0.0000, 0.0000) 26 O 0.013991 3.156099 25.899102 ( 0.0000, 0.0000, 0.0000) 27 O 4.443223 4.644551 24.618119 ( 0.0000, 0.0000, 0.0000) 28 O 1.966734 4.652984 24.593344 ( 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 3.195228 6.213191 20.183858 ( 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 0.000824 6.188584 23.391301 ( 0.0000, 0.0000, 0.0000) 38 O 3.202192 6.210112 22.727304 ( 0.0000, 0.0000, 0.0000) 39 O 1.241698 7.757041 21.421740 ( 0.0000, 0.0000, 0.0000) 40 O 5.151337 7.755687 21.421306 ( 0.0000, 0.0000, 0.0000) 41 O 0.010343 6.292709 25.949904 ( 0.0000, 0.0000, 0.0000) 42 O 4.426334 7.787782 24.608415 ( 0.0000, 0.0000, 0.0000) 43 O 1.978147 7.787830 24.609187 ( 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 -0.003684 -0.005277 21.408731 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192264 1.544814 21.446725 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204158 -0.001371 24.860381 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009002 1.544980 24.572134 ( 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 -0.004849 3.101640 21.431167 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194559 4.653540 21.452878 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210764 3.114004 24.819847 ( 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 -0.000911 6.211217 21.409546 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196722 7.770989 21.460384 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201253 6.221575 24.799222 ( 0.0000, 0.0000, 0.0000) 69 O 3.193475 6.192236 26.496343 ( 0.0000, 0.0000, 0.0000) 70 O 3.141715 3.089779 26.525478 ( 0.0000, 0.0000, 0.0000) 71 O 3.192289 0.003811 26.554884 ( 0.0000, 0.0000, 0.0000) 72 O 1.967172 1.542620 24.629273 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.003980 7.873425 24.885179 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007639 4.920644 24.787023 ( 0.0000, 0.0000, 0.0000) 75 H 0.590578 3.018642 26.670977 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:11:38 -2.76 +inf -544.997178 3 1 iter: 2 11:12:34 -2.11 -2.41 -571.303203 3 1 iter: 3 11:13:30 -2.33 -1.45 -544.880355 3 1 iter: 4 11:14:26 -2.96 -2.56 -544.732499 3 1 iter: 5 11:15:22 -3.51 -3.37 -544.733681 3 1 iter: 6 11:16:18 -4.10 -3.42 -544.724079 3 1 iter: 7 11:17:14 -4.61 -3.56 -544.722030 2 1 iter: 8 11:18:10 -4.82 -3.46 -544.722538 2 1 iter: 9 11:19:06 -5.07 -3.71 -544.724896 2 1 iter: 10 11:20:03 -5.11 -3.67 -544.728830 2 1 iter: 11 11:20:59 -5.29 -3.43 -544.718343 3 1 iter: 12 11:21:55 -5.34 -3.54 -544.723249 3 1 iter: 13 11:22:51 -5.72 -4.10 -544.720810 2 1 iter: 14 11:23:47 -6.04 -3.86 -544.723396 2 1 iter: 15 11:24:43 -6.23 -3.92 -544.723193 2 1 iter: 16 11:25:39 -6.41 -4.26 -544.722799 2 1 iter: 17 11:26:35 -7.03 -4.52 -544.722557 2 1 iter: 18 11:27:31 -7.10 -4.54 -544.722586 2 1 iter: 19 11:28:26 -6.92 -4.58 -544.722525 2 1 iter: 20 11:29:22 -7.15 -4.81 -544.722570 2 1 iter: 21 11:30:18 -7.53 -4.78 -544.722498 2 1 Converged after 21 iterations. Dipole moment: (-62.587691, -51.588579, -0.265409) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.919673 Potential: -598.171425 External: +0.000000 XC: -401.567112 Entropy (-ST): -1.778457 Local: +24.985595 -------------------------- Free energy: -545.611727 Extrapolated: -544.722498 Dipole-layer corrected work functions: 5.686590, 6.491819 eV Fermi level: -6.08920 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.19554 0.49556 0 340 -6.17102 0.46256 0 341 -6.09425 0.34174 0 342 -6.05305 0.27372 1 339 -6.17808 0.47243 1 340 -6.15847 0.44437 1 341 -6.09654 0.34555 1 342 -6.07295 0.30631 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00260 0.00784 -0.34703 1 O 0.00026 0.00886 0.49931 2 O -0.45949 -0.00069 -0.66006 3 O 0.46272 0.00082 -0.66018 4 O 0.00756 0.00358 0.00066 5 O 0.00232 -0.06247 0.20223 6 O -0.02455 0.00091 -0.03052 7 O 0.02248 -0.00241 -0.03988 8 O 0.02255 0.00523 -0.00911 9 O 0.00523 -0.00193 -0.01136 10 O -0.01400 0.00494 -0.00277 11 O 0.02023 0.01517 -0.01096 12 O 0.02083 -0.00800 -0.03030 13 O -0.01260 -0.06138 -0.03944 14 O 0.00141 -0.02603 -0.33909 15 O 0.00340 -0.00706 0.48209 16 O -0.45311 0.00360 -0.66501 17 O 0.45428 0.00295 -0.66458 18 O 0.00750 0.00187 0.01346 19 O -0.01098 -0.09659 0.25593 20 O -0.03035 -0.00836 -0.02782 21 O 0.02852 -0.00493 -0.03775 22 O -0.00068 -0.00046 -0.01126 23 O -0.00009 -0.00450 0.01082 24 O 0.00296 0.00096 -0.02760 25 O 0.00210 0.00236 -0.03714 26 O 0.01291 -0.02836 -0.01624 27 O -0.04970 -0.00269 -0.03018 28 O 0.04370 0.00835 0.03096 29 O 0.00119 -0.01898 -0.41080 30 O -0.00081 -0.00058 0.48784 31 O -0.45474 -0.00181 -0.66726 32 O 0.45419 -0.00110 -0.66646 33 O 0.00763 0.00289 -0.00064 34 O -0.00427 -0.03667 0.29768 35 O -0.03322 -0.00618 -0.02973 36 O 0.03078 -0.00753 -0.03553 37 O -0.00194 0.00870 -0.01656 38 O -0.00291 -0.01713 0.03946 39 O -0.02336 0.01345 -0.01509 40 O 0.02298 0.01191 -0.02798 41 O -0.00342 -0.03759 -0.00535 42 O -0.00546 -0.03166 0.00864 43 O 0.01186 0.00391 0.00431 44 O -0.00006 -0.00142 1.40712 45 O 0.00125 0.00407 1.40669 46 O -0.00050 -0.00023 1.39896 47 Ru -0.00002 -0.00439 1.64299 48 Ru -0.00513 -0.00331 -2.37489 49 Ru -0.00240 -0.02820 0.37321 50 Ru 0.00552 0.05300 -0.34025 51 Ru -0.00247 0.01049 0.00902 52 Ru 0.00127 0.02120 0.00559 53 Ru -0.00545 -0.01027 0.01892 54 Ru -0.01008 0.06197 0.01613 55 Ru -0.00056 0.00761 1.63630 56 Ru -0.00210 0.01417 -2.36401 57 Ru -0.01033 -0.00250 0.37312 58 Ru 0.00411 0.08465 -0.33480 59 Ru 0.00483 0.00053 0.01014 60 Ru 0.00593 0.00692 0.01425 61 Ru 0.00145 0.01234 0.01977 62 Ru -0.00032 0.00109 1.66517 63 Ru 0.00106 -0.00984 -2.36542 64 Ru -0.00008 0.00220 0.41135 65 Ru 0.00126 -0.04456 -0.35466 66 Ru 0.00082 -0.00698 0.02115 67 Ru -0.00216 -0.01704 -0.01329 68 Ru -0.00375 0.02022 0.00518 69 O 0.00196 0.00235 -0.01229 70 O -0.00456 0.02293 -0.00939 71 O 0.01494 0.00365 0.01369 72 O -0.00667 -0.01177 0.01123 73 Ti 0.00564 -0.01642 0.00585 74 Ti -0.01525 -0.00999 -0.02348 75 H -0.04192 0.01347 0.06949 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193421 -0.010586 20.174001 ( 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 -0.000640 0.010774 23.347251 ( 0.0000, 0.0000, 0.0000) 9 O 3.201835 0.004647 22.716209 ( 0.0000, 0.0000, 0.0000) 10 O 1.243016 1.540907 21.391117 ( 0.0000, 0.0000, 0.0000) 11 O 5.143197 1.539306 21.390311 ( 0.0000, 0.0000, 0.0000) 12 O 0.013249 0.039423 25.888063 ( 0.0000, 0.0000, 0.0000) 13 O 4.451696 1.556530 24.666104 ( 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 3.192224 3.105331 20.174161 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.003256 3.005316 23.323287 ( 0.0000, 0.0000, 0.0000) 23 O 3.209276 3.085630 22.716733 ( 0.0000, 0.0000, 0.0000) 24 O 1.241057 4.665547 21.418730 ( 0.0000, 0.0000, 0.0000) 25 O 5.150780 4.667522 21.418681 ( 0.0000, 0.0000, 0.0000) 26 O 0.013279 3.157670 25.897724 ( 0.0000, 0.0000, 0.0000) 27 O 4.442714 4.645014 24.618110 ( 0.0000, 0.0000, 0.0000) 28 O 1.967235 4.653570 24.595145 ( 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 3.195316 6.213146 20.184822 ( 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 0.000717 6.188615 23.391945 ( 0.0000, 0.0000, 0.0000) 38 O 3.202579 6.208968 22.728689 ( 0.0000, 0.0000, 0.0000) 39 O 1.241642 7.756885 21.421286 ( 0.0000, 0.0000, 0.0000) 40 O 5.151393 7.755475 21.420535 ( 0.0000, 0.0000, 0.0000) 41 O 0.010903 6.292299 25.950199 ( 0.0000, 0.0000, 0.0000) 42 O 4.427394 7.787985 24.608421 ( 0.0000, 0.0000, 0.0000) 43 O 1.978215 7.789348 24.609066 ( 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 -0.003778 -0.005303 21.409652 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192170 1.544706 21.446561 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204940 -0.000202 24.860624 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009071 1.545878 24.571535 ( 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 -0.004897 3.101781 21.430548 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194765 4.653326 21.453652 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211095 3.116050 24.821045 ( 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 -0.000839 6.211195 21.409547 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196726 7.770799 21.460376 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201253 6.222967 24.798965 ( 0.0000, 0.0000, 0.0000) 69 O 3.193606 6.192476 26.495997 ( 0.0000, 0.0000, 0.0000) 70 O 3.141889 3.088981 26.526306 ( 0.0000, 0.0000, 0.0000) 71 O 3.193245 0.004329 26.555109 ( 0.0000, 0.0000, 0.0000) 72 O 1.967565 1.543392 24.629221 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004504 7.873889 24.885758 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007528 4.921127 24.786748 ( 0.0000, 0.0000, 0.0000) 75 H 0.583534 3.019959 26.674340 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:32:26 -3.65 +inf -544.776173 3 1 iter: 2 11:33:22 -2.95 -2.84 -549.071918 3 1 iter: 3 11:34:18 -3.15 -1.74 -544.760660 3 1 iter: 4 11:35:14 -3.62 -2.88 -544.734666 3 1 iter: 5 11:36:11 -4.33 -3.26 -544.732756 3 1 iter: 6 11:37:07 -5.03 -3.60 -544.725567 3 1 iter: 7 11:38:03 -5.45 -3.92 -544.724015 2 1 iter: 8 11:38:59 -5.77 -3.91 -544.722535 2 1 iter: 9 11:39:55 -5.69 -3.83 -544.725719 2 1 iter: 10 11:40:51 -6.33 -3.81 -544.723993 2 1 iter: 11 11:41:47 -6.17 -4.22 -544.725878 2 1 iter: 12 11:42:43 -6.22 -3.69 -544.725476 2 1 iter: 13 11:43:39 -6.31 -3.95 -544.724026 2 1 iter: 14 11:44:35 -6.54 -4.28 -544.723101 2 1 iter: 15 11:45:31 -7.27 -4.48 -544.723599 2 1 iter: 16 11:46:27 -7.20 -4.76 -544.723646 2 1 iter: 17 11:47:23 -7.61 -4.72 -544.723475 2 1 Converged after 17 iterations. Dipole moment: (-62.681278, -51.795413, -0.263584) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +431.068622 Potential: -598.288683 External: +0.000000 XC: -401.597380 Entropy (-ST): -1.777914 Local: +24.982924 -------------------------- Free energy: -545.612432 Extrapolated: -544.723475 Dipole-layer corrected work functions: 5.686417, 6.486109 eV Fermi level: -6.08626 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.19305 0.49613 0 340 -6.16824 0.46280 0 341 -6.09135 0.34182 0 342 -6.05001 0.27357 1 339 -6.17517 0.47246 1 340 -6.15553 0.44438 1 341 -6.09350 0.34539 1 342 -6.06998 0.30626 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00262 0.00771 -0.34721 1 O 0.00023 0.00904 0.50004 2 O -0.45987 -0.00061 -0.65940 3 O 0.46305 0.00085 -0.65954 4 O 0.00834 0.00683 0.00373 5 O 0.00159 -0.06640 0.20463 6 O -0.02507 0.00128 -0.03039 7 O 0.02312 -0.00179 -0.03993 8 O 0.01953 -0.00381 -0.02994 9 O 0.00486 -0.01347 -0.03414 10 O -0.00059 0.00980 0.01424 11 O 0.01057 0.01720 0.00516 12 O 0.01802 0.01065 0.00657 13 O -0.01518 -0.02704 -0.02974 14 O 0.00134 -0.02658 -0.33863 15 O 0.00329 -0.00722 0.48287 16 O -0.45346 0.00358 -0.66447 17 O 0.45464 0.00293 -0.66405 18 O 0.00620 0.00134 0.00957 19 O -0.01095 -0.09509 0.24676 20 O -0.03081 -0.00809 -0.02694 21 O 0.02898 -0.00456 -0.03658 22 O 0.00017 0.00667 -0.01551 23 O -0.00673 0.00346 0.01054 24 O 0.00914 -0.00119 -0.01689 25 O -0.00289 -0.00068 -0.02382 26 O 0.02850 -0.03926 -0.01741 27 O -0.04107 0.00216 -0.03233 28 O 0.03469 0.00754 0.02171 29 O 0.00106 -0.01877 -0.41105 30 O -0.00090 -0.00064 0.48848 31 O -0.45514 -0.00184 -0.66673 32 O 0.45462 -0.00111 -0.66591 33 O 0.00781 0.00207 -0.01795 34 O -0.00333 -0.03609 0.29406 35 O -0.03321 -0.00692 -0.02989 36 O 0.03076 -0.00860 -0.03573 37 O 0.00157 0.01249 -0.03542 38 O -0.00512 -0.01013 0.02798 39 O -0.02149 0.01833 -0.00147 40 O 0.02175 0.01919 -0.01176 41 O -0.00532 -0.03336 -0.00563 42 O -0.02076 -0.02661 0.01045 43 O 0.02420 -0.01117 0.00613 44 O -0.00005 -0.00149 1.40701 45 O 0.00122 0.00434 1.40639 46 O -0.00058 -0.00021 1.39910 47 Ru -0.00004 -0.00429 1.64432 48 Ru -0.00503 -0.00296 -2.37374 49 Ru -0.00204 -0.02964 0.37200 50 Ru 0.00560 0.05173 -0.34086 51 Ru -0.00211 0.00481 -0.01000 52 Ru 0.00251 0.01350 0.00977 53 Ru -0.01087 -0.01466 0.01323 54 Ru 0.00201 0.06459 0.02036 55 Ru -0.00056 0.00745 1.63746 56 Ru -0.00200 0.01362 -2.36298 57 Ru -0.01000 -0.00176 0.37574 58 Ru 0.00405 0.08509 -0.33544 59 Ru 0.00810 0.00200 0.01055 60 Ru 0.00415 0.00677 0.00819 61 Ru -0.00795 -0.02488 0.01417 62 Ru -0.00031 0.00120 1.66661 63 Ru 0.00111 -0.00964 -2.36445 64 Ru 0.00016 0.00161 0.41735 65 Ru 0.00126 -0.04287 -0.35258 66 Ru 0.00111 -0.00319 0.01773 67 Ru -0.00189 -0.00979 0.00234 68 Ru 0.00070 0.02545 0.00308 69 O 0.00327 0.00548 -0.00343 70 O -0.00778 0.02367 -0.00883 71 O 0.01076 0.00119 0.01111 72 O -0.00849 -0.00411 0.02027 73 Ti 0.00249 -0.04731 -0.00790 74 Ti -0.00942 -0.01053 -0.01949 75 H -0.04897 0.01639 0.06139 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193590 -0.010815 20.174318 ( 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 0.000540 0.011605 23.348648 ( 0.0000, 0.0000, 0.0000) 9 O 3.202298 0.004816 22.716231 ( 0.0000, 0.0000, 0.0000) 10 O 1.242127 1.540699 21.390063 ( 0.0000, 0.0000, 0.0000) 11 O 5.144095 1.539543 21.389025 ( 0.0000, 0.0000, 0.0000) 12 O 0.015284 0.041333 25.887258 ( 0.0000, 0.0000, 0.0000) 13 O 4.451685 1.554893 24.664651 ( 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 3.192427 3.105352 20.175043 ( 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 -0.003027 3.005175 23.322537 ( 0.0000, 0.0000, 0.0000) 23 O 3.209828 3.084501 22.717383 ( 0.0000, 0.0000, 0.0000) 24 O 1.241194 4.665567 21.417282 ( 0.0000, 0.0000, 0.0000) 25 O 5.151009 4.667646 21.416497 ( 0.0000, 0.0000, 0.0000) 26 O 0.014165 3.158950 25.895455 ( 0.0000, 0.0000, 0.0000) 27 O 4.441447 4.645651 24.617180 ( 0.0000, 0.0000, 0.0000) 28 O 1.968695 4.654650 24.597510 ( 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 3.195616 6.213079 20.185517 ( 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 0.000663 6.188574 23.391378 ( 0.0000, 0.0000, 0.0000) 38 O 3.202887 6.207299 22.731198 ( 0.0000, 0.0000, 0.0000) 39 O 1.240880 7.757211 21.420283 ( 0.0000, 0.0000, 0.0000) 40 O 5.152079 7.755758 21.418852 ( 0.0000, 0.0000, 0.0000) 41 O 0.011489 6.292086 25.949510 ( 0.0000, 0.0000, 0.0000) 42 O 4.428497 7.787427 24.608794 ( 0.0000, 0.0000, 0.0000) 43 O 1.978784 7.790885 24.609209 ( 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 -0.003976 -0.005319 21.411091 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192032 1.544793 21.446542 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205755 0.000769 24.861379 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009448 1.548689 24.571961 ( 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 -0.004817 3.102019 21.430171 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195055 4.653216 21.454765 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211296 3.118116 24.822325 ( 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 -0.000737 6.210965 21.409857 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196644 7.770229 21.460229 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201326 6.224997 24.798741 ( 0.0000, 0.0000, 0.0000) 69 O 3.194039 6.192903 26.495649 ( 0.0000, 0.0000, 0.0000) 70 O 3.140984 3.088196 26.526832 ( 0.0000, 0.0000, 0.0000) 71 O 3.194662 0.005184 26.555835 ( 0.0000, 0.0000, 0.0000) 72 O 1.967980 1.544223 24.629520 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005250 7.875795 24.886139 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007402 4.922111 24.786275 ( 0.0000, 0.0000, 0.0000) 75 H 0.571990 3.021226 26.681849 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 11:49:31 -3.31 +inf -544.775471 3 1 iter: 2 11:50:27 -2.92 -2.83 -548.949471 3 1 iter: 3 11:51:23 -3.14 -1.74 -544.768722 3 1 iter: 4 11:52:19 -3.62 -2.83 -544.732910 3 1 iter: 5 11:53:14 -4.29 -3.37 -544.733059 3 1 iter: 6 11:54:11 -4.96 -3.60 -544.726582 3 1 iter: 7 11:55:06 -5.38 -3.86 -544.723661 2 1 iter: 8 11:56:03 -5.37 -3.69 -544.727571 2 1 iter: 9 11:56:59 -5.94 -3.69 -544.725890 2 1 iter: 10 11:57:55 -5.69 -4.07 -544.729995 2 1 iter: 11 11:58:51 -5.81 -3.53 -544.724649 3 1 iter: 12 11:59:47 -5.99 -3.85 -544.726487 3 1 iter: 13 12:00:43 -6.16 -4.03 -544.724312 2 1 iter: 14 12:01:39 -6.83 -4.17 -544.725027 2 1 iter: 15 12:02:35 -6.87 -4.58 -544.724911 2 1 iter: 16 12:03:30 -7.21 -4.71 -544.724905 2 1 iter: 17 12:04:26 -7.37 -4.76 -544.725008 2 1 iter: 18 12:05:22 -7.62 -4.66 -544.724960 2 1 Converged after 18 iterations. Dipole moment: (-62.994839, -52.092772, -0.259596) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +431.219260 Potential: -598.404820 External: +0.000000 XC: -401.628950 Entropy (-ST): -1.776995 Local: +24.978048 -------------------------- Free energy: -545.613457 Extrapolated: -544.724960 Dipole-layer corrected work functions: 5.686585, 6.474177 eV Fermi level: -6.08038 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.18813 0.49734 0 340 -6.16243 0.46289 0 341 -6.08492 0.34090 0 342 -6.04392 0.27324 1 339 -6.16930 0.47249 1 340 -6.14960 0.44430 1 341 -6.08743 0.34508 1 342 -6.06405 0.30618 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00259 0.00754 -0.34718 1 O 0.00002 0.00939 0.49987 2 O -0.45983 -0.00048 -0.65937 3 O 0.46297 0.00092 -0.65955 4 O 0.00637 0.00624 0.00372 5 O 0.00103 -0.06731 0.20928 6 O -0.02548 0.00173 -0.02961 7 O 0.02354 -0.00115 -0.03873 8 O 0.00811 -0.00353 -0.03572 9 O 0.00224 -0.02046 -0.04426 10 O 0.02021 0.01334 0.02871 11 O -0.00511 0.01727 0.02173 12 O 0.01208 0.00627 0.02294 13 O -0.00727 0.02755 -0.00711 14 O 0.00128 -0.02725 -0.33901 15 O 0.00309 -0.00763 0.48347 16 O -0.45333 0.00360 -0.66451 17 O 0.45454 0.00295 -0.66412 18 O 0.00378 0.00052 0.00276 19 O -0.01025 -0.09675 0.24106 20 O -0.03096 -0.00840 -0.02670 21 O 0.02912 -0.00473 -0.03586 22 O -0.00137 0.02384 -0.01814 23 O -0.01398 0.01183 0.00614 24 O 0.01404 -0.00116 0.00452 25 O -0.00800 -0.00286 0.00587 26 O 0.04266 -0.02813 0.02263 27 O -0.00739 0.00753 -0.02096 28 O -0.00114 0.00769 0.00771 29 O 0.00090 -0.01878 -0.41133 30 O -0.00115 -0.00054 0.48941 31 O -0.45516 -0.00197 -0.66683 32 O 0.45466 -0.00122 -0.66599 33 O 0.00539 0.00173 -0.03070 34 O -0.00208 -0.03657 0.29130 35 O -0.03335 -0.00706 -0.02997 36 O 0.03095 -0.00900 -0.03530 37 O 0.00526 0.01281 -0.03207 38 O -0.00609 -0.00185 -0.00061 39 O -0.00532 0.01579 0.01628 40 O 0.00598 0.01816 0.01368 41 O -0.00693 -0.02583 0.00342 42 O -0.02383 0.00306 0.01007 43 O 0.02005 -0.01917 0.00694 44 O -0.00009 -0.00155 1.40600 45 O 0.00116 0.00461 1.40533 46 O -0.00067 -0.00027 1.39856 47 Ru -0.00005 -0.00420 1.64385 48 Ru -0.00487 -0.00287 -2.37396 49 Ru -0.00130 -0.03217 0.37412 50 Ru 0.00597 0.04883 -0.33690 51 Ru 0.00116 0.00938 -0.03971 52 Ru 0.00683 0.00837 0.01133 53 Ru -0.01208 -0.00701 -0.00131 54 Ru 0.00741 -0.00821 -0.00267 55 Ru -0.00058 0.00743 1.63681 56 Ru -0.00186 0.01296 -2.36427 57 Ru -0.00931 0.00044 0.38116 58 Ru 0.00395 0.08731 -0.33370 59 Ru 0.00882 0.00568 -0.00535 60 Ru 0.00361 0.00656 -0.00507 61 Ru -0.01107 -0.05280 -0.00062 62 Ru -0.00032 0.00127 1.66611 63 Ru 0.00124 -0.00904 -2.36531 64 Ru 0.00105 0.00045 0.42066 65 Ru 0.00151 -0.04031 -0.34729 66 Ru 0.00018 0.00193 -0.01498 67 Ru 0.00003 -0.00842 0.00959 68 Ru 0.00760 0.00385 0.00729 69 O 0.00469 0.00446 0.00973 70 O 0.00175 0.02142 0.00962 71 O 0.00524 -0.00232 0.00765 72 O -0.00477 -0.00287 0.02500 73 Ti -0.00192 -0.05527 -0.01415 74 Ti -0.00279 -0.01308 -0.02010 75 H -0.07594 0.01933 0.02436 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193660 -0.011248 20.174349 ( 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 0.001365 0.012531 23.348664 ( 0.0000, 0.0000, 0.0000) 9 O 3.202752 0.004748 22.716158 ( 0.0000, 0.0000, 0.0000) 10 O 1.241922 1.540644 21.389137 ( 0.0000, 0.0000, 0.0000) 11 O 5.144417 1.539833 21.388009 ( 0.0000, 0.0000, 0.0000) 12 O 0.017308 0.043115 25.886304 ( 0.0000, 0.0000, 0.0000) 13 O 4.452118 1.554961 24.663942 ( 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 3.192512 3.105291 20.175712 ( 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 -0.002810 3.005363 23.321052 ( 0.0000, 0.0000, 0.0000) 23 O 3.210308 3.083381 22.717774 ( 0.0000, 0.0000, 0.0000) 24 O 1.241483 4.665560 21.416655 ( 0.0000, 0.0000, 0.0000) 25 O 5.151108 4.667719 21.415369 ( 0.0000, 0.0000, 0.0000) 26 O 0.014094 3.160568 25.893156 ( 0.0000, 0.0000, 0.0000) 27 O 4.440668 4.646582 24.616726 ( 0.0000, 0.0000, 0.0000) 28 O 1.969754 4.655818 24.599788 ( 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 3.195853 6.213027 20.185829 ( 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 0.000786 6.189042 23.391043 ( 0.0000, 0.0000, 0.0000) 38 O 3.203333 6.205808 22.732899 ( 0.0000, 0.0000, 0.0000) 39 O 1.240492 7.757448 21.420340 ( 0.0000, 0.0000, 0.0000) 40 O 5.152472 7.755991 21.418456 ( 0.0000, 0.0000, 0.0000) 41 O 0.012220 6.292258 25.949944 ( 0.0000, 0.0000, 0.0000) 42 O 4.429259 7.787823 24.609136 ( 0.0000, 0.0000, 0.0000) 43 O 1.979701 7.792409 24.609364 ( 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 -0.004112 -0.005249 21.411162 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.191993 1.544736 21.446667 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206517 0.002290 24.861571 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009991 1.550737 24.571647 ( 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 -0.004658 3.102177 21.429432 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195361 4.653016 21.455550 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211546 3.119572 24.823992 ( 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 -0.000649 6.210859 21.409895 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196622 7.769757 21.460510 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201733 6.227188 24.798640 ( 0.0000, 0.0000, 0.0000) 69 O 3.194463 6.193440 26.495433 ( 0.0000, 0.0000, 0.0000) 70 O 3.140923 3.087219 26.527919 ( 0.0000, 0.0000, 0.0000) 71 O 3.196027 0.006002 26.556141 ( 0.0000, 0.0000, 0.0000) 72 O 1.968422 1.545277 24.629932 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006008 7.876467 24.886376 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007472 4.923264 24.786181 ( 0.0000, 0.0000, 0.0000) 75 H 0.558721 3.023264 26.688578 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:07:30 -3.39 +inf -544.798428 3 1 iter: 2 12:08:26 -2.74 -2.71 -552.005040 3 1 iter: 3 12:09:22 -2.98 -1.64 -544.837247 3 1 iter: 4 12:10:18 -3.40 -2.62 -544.733976 3 1 iter: 5 12:11:14 -4.08 -3.47 -544.735534 3 1 iter: 6 12:12:11 -4.70 -3.57 -544.728358 3 1 iter: 7 12:13:07 -5.21 -3.90 -544.725693 2 1 iter: 8 12:14:03 -5.38 -3.68 -544.725915 2 1 iter: 9 12:14:59 -5.60 -4.05 -544.727971 2 1 iter: 10 12:15:55 -5.63 -3.87 -544.730135 2 1 iter: 11 12:16:51 -5.74 -3.59 -544.724064 3 1 iter: 12 12:17:47 -5.85 -3.94 -544.725118 2 1 iter: 13 12:18:43 -6.26 -3.98 -544.726010 2 1 iter: 14 12:19:39 -6.66 -4.60 -544.726022 2 1 iter: 15 12:20:35 -6.95 -4.50 -544.725567 2 1 iter: 16 12:21:31 -7.05 -4.35 -544.726090 2 1 iter: 17 12:22:27 -7.39 -4.78 -544.725760 2 1 iter: 18 12:23:23 -7.59 -4.76 -544.725944 2 1 Converged after 18 iterations. Dipole moment: (-63.274616, -52.392391, -0.256210) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +431.319921 Potential: -598.482166 External: +0.000000 XC: -401.653289 Entropy (-ST): -1.776208 Local: +24.977694 -------------------------- Free energy: -545.614048 Extrapolated: -544.725944 Dipole-layer corrected work functions: 5.686315, 6.463634 eV Fermi level: -6.07497 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.18316 0.49790 0 340 -6.15728 0.46326 0 341 -6.07919 0.34036 0 342 -6.03826 0.27283 1 339 -6.16407 0.47273 1 340 -6.14408 0.44413 1 341 -6.08203 0.34509 1 342 -6.05865 0.30619 Gap: 0.021 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00255 0.00729 -0.34645 1 O -0.00009 0.00967 0.50060 2 O -0.45997 -0.00045 -0.65888 3 O 0.46305 0.00088 -0.65909 4 O 0.00594 0.00881 0.00906 5 O 0.00050 -0.06902 0.20626 6 O -0.02585 0.00198 -0.02867 7 O 0.02384 -0.00069 -0.03762 8 O 0.00010 -0.00117 -0.03144 9 O -0.00067 -0.02085 -0.04624 10 O 0.02726 0.01419 0.03743 11 O -0.00980 0.01526 0.03062 12 O -0.00071 -0.00969 0.03194 13 O -0.00646 0.04575 0.00087 14 O 0.00126 -0.02752 -0.33849 15 O 0.00296 -0.00813 0.48436 16 O -0.45341 0.00354 -0.66409 17 O 0.45464 0.00290 -0.66372 18 O 0.00314 0.00122 -0.00458 19 O -0.00947 -0.09775 0.23254 20 O -0.03111 -0.00884 -0.02623 21 O 0.02914 -0.00500 -0.03501 22 O -0.00033 0.03092 -0.00329 23 O -0.02203 0.02423 0.00657 24 O 0.01295 0.00115 0.01472 25 O -0.00728 -0.00287 0.02124 26 O 0.05024 -0.02581 0.00412 27 O 0.01476 0.00470 -0.01483 28 O -0.02524 0.00325 -0.01092 29 O 0.00081 -0.01904 -0.41094 30 O -0.00132 -0.00039 0.49071 31 O -0.45530 -0.00191 -0.66643 32 O 0.45483 -0.00114 -0.66558 33 O 0.00276 -0.00002 -0.03399 34 O -0.00108 -0.03636 0.29036 35 O -0.03315 -0.00718 -0.03034 36 O 0.03069 -0.00942 -0.03528 37 O 0.00680 0.00887 -0.02149 38 O -0.00922 0.00684 -0.02099 39 O 0.00404 0.01118 0.01833 40 O -0.00225 0.01458 0.02078 41 O -0.01013 -0.01808 0.00178 42 O -0.01856 0.01797 0.00972 43 O 0.00755 -0.02549 0.00401 44 O -0.00010 -0.00137 1.40635 45 O 0.00111 0.00463 1.40566 46 O -0.00072 -0.00021 1.39929 47 Ru -0.00007 -0.00411 1.64444 48 Ru -0.00473 -0.00292 -2.37148 49 Ru -0.00088 -0.03408 0.37489 50 Ru 0.00629 0.04755 -0.33777 51 Ru 0.00421 0.01329 -0.04286 52 Ru 0.00972 0.00242 0.00952 53 Ru -0.00844 -0.00414 -0.00245 54 Ru 0.01055 -0.04583 -0.01399 55 Ru -0.00060 0.00719 1.63731 56 Ru -0.00176 0.01249 -2.36221 57 Ru -0.00900 0.00100 0.38588 58 Ru 0.00400 0.08905 -0.33396 59 Ru 0.00924 0.00946 -0.01416 60 Ru 0.00232 0.00609 -0.01129 61 Ru -0.01591 -0.05136 -0.01161 62 Ru -0.00033 0.00148 1.66686 63 Ru 0.00131 -0.00848 -2.36325 64 Ru 0.00159 0.00015 0.42319 65 Ru 0.00179 -0.03924 -0.34568 66 Ru 0.00074 0.00634 -0.02922 67 Ru 0.00086 -0.00749 0.00886 68 Ru 0.00976 -0.01492 0.00928 69 O 0.00624 0.00401 0.02016 70 O 0.00385 0.02442 0.01782 71 O 0.00116 -0.00339 0.00464 72 O -0.00359 -0.00105 0.02331 73 Ti -0.00655 -0.03970 -0.01627 74 Ti 0.00126 -0.01644 -0.02459 75 H -0.06605 0.01278 0.02420 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.193951 -0.011300 20.174666 ( 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 0.002469 0.013416 23.348330 ( 0.0000, 0.0000, 0.0000) 9 O 3.203181 0.004046 22.714673 ( 0.0000, 0.0000, 0.0000) 10 O 1.242181 1.540872 21.389559 ( 0.0000, 0.0000, 0.0000) 11 O 5.144717 1.540529 21.388043 ( 0.0000, 0.0000, 0.0000) 12 O 0.019311 0.044689 25.886668 ( 0.0000, 0.0000, 0.0000) 13 O 4.452175 1.555347 24.662994 ( 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 3.192717 3.105227 20.176332 ( 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 -0.002504 3.006108 23.319733 ( 0.0000, 0.0000, 0.0000) 23 O 3.210148 3.083042 22.718413 ( 0.0000, 0.0000, 0.0000) 24 O 1.242073 4.665464 21.415945 ( 0.0000, 0.0000, 0.0000) 25 O 5.151021 4.667609 21.414326 ( 0.0000, 0.0000, 0.0000) 26 O 0.015744 3.160852 25.890718 ( 0.0000, 0.0000, 0.0000) 27 O 4.440002 4.647447 24.615542 ( 0.0000, 0.0000, 0.0000) 28 O 1.970630 4.657084 24.601493 ( 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 3.196217 6.212993 20.185115 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O 0.001098 6.189619 23.389923 ( 0.0000, 0.0000, 0.0000) 38 O 3.203407 6.204598 22.734265 ( 0.0000, 0.0000, 0.0000) 39 O 1.239785 7.758187 21.420593 ( 0.0000, 0.0000, 0.0000) 40 O 5.153178 7.756784 21.418221 ( 0.0000, 0.0000, 0.0000) 41 O 0.012523 6.292144 25.949857 ( 0.0000, 0.0000, 0.0000) 42 O 4.429532 7.788114 24.609879 ( 0.0000, 0.0000, 0.0000) 43 O 1.980716 7.792995 24.609777 ( 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 -0.004163 -0.004721 21.410449 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192180 1.544992 21.447051 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206864 0.003246 24.861956 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.010660 1.552254 24.571495 ( 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 -0.004253 3.102518 21.428722 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195708 4.653095 21.456000 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.211381 3.119826 24.825191 ( 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 -0.000556 6.210734 21.409624 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196575 7.768881 21.460590 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202330 6.228659 24.798958 ( 0.0000, 0.0000, 0.0000) 69 O 3.195095 6.194026 26.495663 ( 0.0000, 0.0000, 0.0000) 70 O 3.140494 3.087149 26.528890 ( 0.0000, 0.0000, 0.0000) 71 O 3.197324 0.006743 26.556691 ( 0.0000, 0.0000, 0.0000) 72 O 1.968613 1.545922 24.630934 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006564 7.877254 24.886098 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007484 4.924049 24.785497 ( 0.0000, 0.0000, 0.0000) 75 H 0.544837 3.025119 26.696659 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:25:32 -3.45 +inf -544.722511 3 1 iter: 2 12:26:29 -4.07 -3.41 -544.752116 3 1 iter: 3 12:27:25 -4.49 -3.16 -544.728127 3 1 iter: 4 12:28:21 -5.04 -3.07 -544.726326 2 1 iter: 5 12:29:17 -5.50 -3.90 -544.726388 2 1 iter: 6 12:30:13 -5.65 -3.92 -544.726483 2 1 iter: 7 12:31:09 -5.47 -4.01 -544.729407 2 1 iter: 8 12:32:05 -5.78 -3.74 -544.727454 2 1 iter: 9 12:33:01 -5.97 -4.39 -544.726099 2 1 iter: 10 12:33:57 -6.62 -4.21 -544.726713 2 1 iter: 11 12:34:53 -6.83 -4.59 -544.727093 2 1 iter: 12 12:35:48 -7.05 -4.36 -544.726892 2 1 iter: 13 12:36:44 -7.20 -4.64 -544.726526 2 1 iter: 14 12:37:41 -7.18 -4.43 -544.727366 2 1 iter: 15 12:38:36 -7.33 -4.39 -544.726896 2 1 iter: 16 12:39:33 -7.35 -4.85 -544.726845 2 1 iter: 17 12:40:29 -7.71 -5.07 -544.726839 2 1 Converged after 17 iterations. Dipole moment: (-63.662701, -52.643281, -0.252843) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +431.294295 Potential: -598.453461 External: +0.000000 XC: -401.656420 Entropy (-ST): -1.775961 Local: +24.976728 -------------------------- Free energy: -545.614820 Extrapolated: -544.726839 Dipole-layer corrected work functions: 5.686715, 6.453817 eV Fermi level: -6.07027 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.17866 0.49816 0 340 -6.15234 0.46292 0 341 -6.07442 0.34026 0 342 -6.03322 0.27229 1 339 -6.15935 0.47271 1 340 -6.13940 0.44417 1 341 -6.07707 0.34467 1 342 -6.05415 0.30654 Gap: 0.020 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00251 0.00729 -0.34695 1 O -0.00032 0.00994 0.50011 2 O -0.45979 -0.00032 -0.65923 3 O 0.46286 0.00101 -0.65947 4 O 0.00461 0.00485 0.01324 5 O 0.00025 -0.06667 0.20011 6 O -0.02624 0.00211 -0.02834 7 O 0.02429 -0.00046 -0.03690 8 O -0.00675 0.00072 -0.02456 9 O -0.00369 -0.01075 -0.02967 10 O 0.02509 0.01204 0.02654 11 O -0.00956 0.01169 0.02249 12 O -0.00571 -0.03177 0.01740 13 O -0.00088 0.03976 0.00696 14 O 0.00118 -0.02766 -0.33944 15 O 0.00283 -0.00860 0.48495 16 O -0.45313 0.00359 -0.66452 17 O 0.45437 0.00295 -0.66420 18 O 0.00347 0.00242 -0.00871 19 O -0.00836 -0.09919 0.22974 20 O -0.03083 -0.00962 -0.02670 21 O 0.02895 -0.00574 -0.03528 22 O 0.00259 0.02821 0.01228 23 O -0.02098 0.02606 0.00296 24 O 0.00762 0.00547 0.01887 25 O -0.00335 -0.00028 0.02776 26 O 0.00006 -0.00742 0.03893 27 O 0.02372 -0.00212 -0.00384 28 O -0.03457 -0.00201 -0.01918 29 O 0.00075 -0.01886 -0.41141 30 O -0.00151 -0.00010 0.49076 31 O -0.45508 -0.00208 -0.66686 32 O 0.45463 -0.00131 -0.66602 33 O -0.00005 -0.00103 -0.02408 34 O -0.00074 -0.03644 0.28793 35 O -0.03311 -0.00658 -0.03085 36 O 0.03085 -0.00888 -0.03522 37 O 0.00579 0.00512 -0.00441 38 O -0.00816 0.00762 -0.02235 39 O 0.01374 0.00217 0.01065 40 O -0.01034 0.00587 0.01690 41 O -0.00881 -0.01260 -0.00428 42 O -0.00419 0.02720 0.00804 43 O -0.00675 -0.01854 0.00147 44 O -0.00013 -0.00119 1.40536 45 O 0.00107 0.00474 1.40487 46 O -0.00071 -0.00043 1.39860 47 Ru -0.00005 -0.00421 1.64374 48 Ru -0.00462 -0.00314 -2.37315 49 Ru -0.00008 -0.03533 0.37771 50 Ru 0.00626 0.04726 -0.34161 51 Ru 0.00926 0.01236 -0.03142 52 Ru 0.01208 0.00337 0.00582 53 Ru -0.00569 -0.00528 -0.00635 54 Ru 0.00613 -0.08708 -0.02551 55 Ru -0.00061 0.00744 1.63650 56 Ru -0.00173 0.01259 -2.36573 57 Ru -0.00844 0.00235 0.38813 58 Ru 0.00368 0.09087 -0.33729 59 Ru 0.00613 0.01001 -0.01838 60 Ru 0.00128 0.00084 -0.01582 61 Ru -0.01284 -0.02269 -0.01971 62 Ru -0.00034 0.00140 1.66600 63 Ru 0.00138 -0.00833 -2.36596 64 Ru 0.00260 -0.00087 0.41829 65 Ru 0.00176 -0.04030 -0.34820 66 Ru 0.00048 0.01431 -0.03980 67 Ru 0.00267 -0.00045 0.00033 68 Ru 0.00580 -0.04388 0.00793 69 O 0.00845 0.00210 0.02620 70 O 0.01127 0.02334 0.02196 71 O 0.00114 -0.00133 0.00050 72 O -0.00017 -0.00483 0.01403 73 Ti -0.00806 -0.02010 -0.00632 74 Ti 0.00540 -0.01922 -0.02122 75 H -0.05314 0.00456 0.02969 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194473 -0.011211 20.175343 ( 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 0.003526 0.013945 23.346567 ( 0.0000, 0.0000, 0.0000) 9 O 3.203573 0.003111 22.712291 ( 0.0000, 0.0000, 0.0000) 10 O 1.243050 1.541652 21.390422 ( 0.0000, 0.0000, 0.0000) 11 O 5.144970 1.541867 21.388339 ( 0.0000, 0.0000, 0.0000) 12 O 0.021345 0.044593 25.886350 ( 0.0000, 0.0000, 0.0000) 13 O 4.452154 1.556235 24.661636 ( 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 3.193142 3.105340 20.176898 ( 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 -0.002316 3.007767 23.318522 ( 0.0000, 0.0000, 0.0000) 23 O 3.209417 3.083321 22.719302 ( 0.0000, 0.0000, 0.0000) 24 O 1.242940 4.665668 21.415662 ( 0.0000, 0.0000, 0.0000) 25 O 5.150882 4.667659 21.413780 ( 0.0000, 0.0000, 0.0000) 26 O 0.016842 3.160676 25.889642 ( 0.0000, 0.0000, 0.0000) 27 O 4.439220 4.648254 24.613955 ( 0.0000, 0.0000, 0.0000) 28 O 1.970956 4.658253 24.603481 ( 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 3.196678 6.212994 20.183833 ( 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 0.001475 6.190493 23.388526 ( 0.0000, 0.0000, 0.0000) 38 O 3.203255 6.203270 22.735572 ( 0.0000, 0.0000, 0.0000) 39 O 1.239349 7.759108 21.421076 ( 0.0000, 0.0000, 0.0000) 40 O 5.153728 7.757840 21.418236 ( 0.0000, 0.0000, 0.0000) 41 O 0.012570 6.290413 25.950064 ( 0.0000, 0.0000, 0.0000) 42 O 4.429480 7.788935 24.610788 ( 0.0000, 0.0000, 0.0000) 43 O 1.981769 7.793237 24.610118 ( 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 -0.003971 -0.003825 21.408605 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.192748 1.545526 21.447692 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206978 0.004040 24.862413 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.011388 1.552116 24.570470 ( 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 -0.003600 3.103240 21.427520 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196192 4.653254 21.456298 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210794 3.119425 24.826411 ( 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 -0.000428 6.211076 21.408100 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196603 7.767978 21.460825 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202946 6.229318 24.799482 ( 0.0000, 0.0000, 0.0000) 69 O 3.195864 6.194680 26.496313 ( 0.0000, 0.0000, 0.0000) 70 O 3.140695 3.088130 26.530390 ( 0.0000, 0.0000, 0.0000) 71 O 3.198882 0.007369 26.557383 ( 0.0000, 0.0000, 0.0000) 72 O 1.968613 1.546328 24.632521 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006940 7.875985 24.886005 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007320 4.924056 24.783261 ( 0.0000, 0.0000, 0.0000) 75 H 0.530152 3.027579 26.705616 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 12:42:37 -3.33 +inf -544.836964 3 1 iter: 2 12:43:33 -2.54 -2.60 -556.074834 3 1 iter: 3 12:44:29 -2.77 -1.57 -544.890650 3 1 iter: 4 12:45:25 -3.26 -2.54 -544.739456 3 1 iter: 5 12:46:21 -3.89 -3.41 -544.740360 3 1 iter: 6 12:47:17 -4.54 -3.47 -544.730370 3 1 iter: 7 12:48:13 -5.05 -3.69 -544.728423 2 1 iter: 8 12:49:09 -5.31 -3.52 -544.726360 2 1 iter: 9 12:50:05 -5.33 -3.59 -544.730024 3 1 iter: 10 12:51:01 -5.42 -3.86 -544.732307 2 1 iter: 11 12:51:57 -5.64 -3.56 -544.726064 3 1 iter: 12 12:52:53 -5.60 -3.55 -544.727528 2 1 iter: 13 12:53:49 -6.00 -4.29 -544.727777 2 1 iter: 14 12:54:45 -6.29 -4.40 -544.727067 2 1 iter: 15 12:55:41 -6.70 -4.34 -544.727793 2 1 iter: 16 12:56:37 -6.63 -4.24 -544.728499 2 1 iter: 17 12:57:33 -7.23 -4.23 -544.728121 2 1 iter: 18 12:58:29 -7.41 -4.58 -544.727953 2 1 Converged after 18 iterations. Dipole moment: (-64.014503, -52.767384, -0.250912) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +431.189502 Potential: -598.366063 External: +0.000000 XC: -401.639797 Entropy (-ST): -1.775551 Local: +24.976181 -------------------------- Free energy: -545.615729 Extrapolated: -544.727953 Dipole-layer corrected work functions: 5.686121, 6.447367 eV Fermi level: -6.06674 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.17467 0.49757 0 340 -6.14908 0.46330 0 341 -6.07126 0.34086 0 342 -6.02904 0.27122 1 339 -6.15628 0.47333 1 340 -6.13598 0.44432 1 341 -6.07374 0.34498 1 342 -6.05098 0.30712 Gap: 0.020 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00239 0.00764 -0.34554 1 O -0.00057 0.01035 0.50056 2 O -0.46015 -0.00023 -0.65857 3 O 0.46319 0.00102 -0.65884 4 O 0.00183 0.00412 0.01534 5 O 0.00124 -0.06140 0.18534 6 O -0.02678 0.00200 -0.02735 7 O 0.02482 -0.00041 -0.03453 8 O -0.01461 0.00851 -0.00574 9 O -0.00700 0.00541 0.00396 10 O 0.01121 0.00603 0.00767 11 O -0.00131 0.00160 0.00853 12 O -0.02199 -0.04761 0.00228 13 O 0.00488 0.02074 0.01171 14 O 0.00120 -0.02739 -0.33812 15 O 0.00264 -0.00951 0.48603 16 O -0.45336 0.00355 -0.66401 17 O 0.45458 0.00298 -0.66375 18 O 0.00197 0.00298 -0.01759 19 O -0.00557 -0.09852 0.22143 20 O -0.03049 -0.01065 -0.02766 21 O 0.02859 -0.00688 -0.03506 22 O 0.00862 0.00879 0.04037 23 O -0.01553 0.02505 -0.00098 24 O -0.00476 0.01348 0.01561 25 O 0.00662 0.00609 0.02723 26 O 0.00239 0.00450 -0.01066 27 O 0.02920 -0.01561 0.00852 28 O -0.03529 -0.01473 -0.04043 29 O 0.00084 -0.01841 -0.40948 30 O -0.00163 0.00045 0.49212 31 O -0.45528 -0.00208 -0.66625 32 O 0.45481 -0.00133 -0.66546 33 O -0.00455 -0.00397 0.00004 34 O 0.00024 -0.03543 0.27764 35 O -0.03298 -0.00539 -0.03156 36 O 0.03096 -0.00757 -0.03426 37 O 0.00275 -0.00001 0.01167 38 O -0.00657 0.02171 -0.03363 39 O 0.02433 -0.01220 -0.00747 40 O -0.01760 -0.00925 0.00487 41 O -0.00806 -0.00242 -0.02487 42 O 0.01504 0.02761 0.00325 43 O -0.02511 -0.00893 -0.00372 44 O -0.00011 -0.00065 1.40670 45 O 0.00105 0.00419 1.40665 46 O -0.00064 -0.00042 1.40050 47 Ru -0.00005 -0.00423 1.64487 48 Ru -0.00447 -0.00368 -2.36886 49 Ru 0.00044 -0.03551 0.38536 50 Ru 0.00620 0.04750 -0.34674 51 Ru 0.01220 0.01445 -0.00034 52 Ru 0.01161 0.00549 -0.00041 53 Ru 0.00216 -0.00948 0.00268 54 Ru -0.00205 -0.07731 -0.01840 55 Ru -0.00063 0.00738 1.63772 56 Ru -0.00168 0.01271 -2.36289 57 Ru -0.00816 0.00362 0.39388 58 Ru 0.00361 0.09040 -0.34173 59 Ru 0.00456 0.00974 -0.00709 60 Ru -0.00202 0.00206 -0.01285 61 Ru -0.00851 0.01597 -0.00346 62 Ru -0.00035 0.00149 1.66717 63 Ru 0.00147 -0.00790 -2.36236 64 Ru 0.00299 -0.00236 0.41123 65 Ru 0.00178 -0.04178 -0.35394 66 Ru 0.00181 0.01562 -0.02300 67 Ru 0.00362 -0.00938 -0.00669 68 Ru -0.00032 -0.05517 0.02288 69 O 0.01163 0.00139 0.01785 70 O 0.01108 0.01809 0.00255 71 O -0.00053 0.00185 -0.01037 72 O 0.00218 -0.01125 -0.00805 73 Ti -0.01098 0.00403 -0.00085 74 Ti 0.00807 -0.03410 -0.00321 75 H -0.03899 -0.00484 0.03664 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.194923 -0.011157 20.176193 ( 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 0.004394 0.015203 23.345421 ( 0.0000, 0.0000, 0.0000) 9 O 3.203877 0.002298 22.710324 ( 0.0000, 0.0000, 0.0000) 10 O 1.243964 1.542273 21.391283 ( 0.0000, 0.0000, 0.0000) 11 O 5.145162 1.542938 21.388739 ( 0.0000, 0.0000, 0.0000) 12 O 0.023169 0.044824 25.886855 ( 0.0000, 0.0000, 0.0000) 13 O 4.452330 1.557611 24.660863 ( 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 3.193491 3.105379 20.177126 ( 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 -0.001751 3.009196 23.317993 ( 0.0000, 0.0000, 0.0000) 23 O 3.208640 3.083771 22.720047 ( 0.0000, 0.0000, 0.0000) 24 O 1.243636 4.665968 21.415466 ( 0.0000, 0.0000, 0.0000) 25 O 5.150889 4.667699 21.413551 ( 0.0000, 0.0000, 0.0000) 26 O 0.018308 3.161016 25.887284 ( 0.0000, 0.0000, 0.0000) 27 O 4.439256 4.648883 24.612718 ( 0.0000, 0.0000, 0.0000) 28 O 1.970804 4.659380 24.604466 ( 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 3.197012 6.212864 20.182716 ( 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 0.001981 6.191287 23.387490 ( 0.0000, 0.0000, 0.0000) 38 O 3.203114 6.202404 22.736227 ( 0.0000, 0.0000, 0.0000) 39 O 1.239273 7.759728 21.421400 ( 0.0000, 0.0000, 0.0000) 40 O 5.154027 7.758643 21.418350 ( 0.0000, 0.0000, 0.0000) 41 O 0.012647 6.289849 25.949519 ( 0.0000, 0.0000, 0.0000) 42 O 4.430045 7.790235 24.611839 ( 0.0000, 0.0000, 0.0000) 43 O 1.982363 7.793536 24.610535 ( 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 -0.003626 -0.002728 21.407305 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.193406 1.546075 21.448225 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207301 0.004851 24.862824 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012120 1.551145 24.569296 ( 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 -0.002929 3.103982 21.426322 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196589 4.653399 21.456342 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.210288 3.119765 24.827746 ( 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 -0.000271 6.211508 21.406834 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196675 7.766759 21.460814 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203679 6.229315 24.800516 ( 0.0000, 0.0000, 0.0000) 69 O 3.196959 6.195438 26.497235 ( 0.0000, 0.0000, 0.0000) 70 O 3.140784 3.088837 26.531787 ( 0.0000, 0.0000, 0.0000) 71 O 3.200450 0.008242 26.557744 ( 0.0000, 0.0000, 0.0000) 72 O 1.968873 1.546768 24.633734 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007254 7.875980 24.885529 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007543 4.923873 24.782019 ( 0.0000, 0.0000, 0.0000) 75 H 0.512498 3.029883 26.716204 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:00:37 -3.31 +inf -544.724212 3 1 iter: 2 13:01:33 -3.38 -3.12 -545.717485 3 1 iter: 3 13:02:29 -3.56 -2.13 -544.738695 3 1 iter: 4 13:03:25 -4.34 -3.27 -544.730850 3 1 iter: 5 13:04:21 -4.93 -3.66 -544.730815 3 1 iter: 6 13:05:17 -5.18 -3.82 -544.726493 3 1 iter: 7 13:06:13 -5.60 -3.71 -544.735262 3 1 iter: 8 13:07:09 -5.38 -3.59 -544.731440 3 1 iter: 9 13:08:05 -5.70 -3.78 -544.728891 2 1 iter: 10 13:09:01 -5.78 -4.12 -544.728430 2 1 iter: 11 13:09:56 -6.03 -4.14 -544.728974 2 1 iter: 12 13:10:52 -6.36 -3.98 -544.730705 2 1 iter: 13 13:11:48 -6.40 -3.78 -544.728228 2 1 iter: 14 13:12:44 -6.94 -4.51 -544.728451 2 1 iter: 15 13:13:41 -7.05 -4.71 -544.728425 2 1 iter: 16 13:14:36 -7.22 -4.76 -544.728370 2 1 iter: 17 13:15:33 -7.31 -4.82 -544.728596 2 1 iter: 18 13:16:29 -7.47 -4.57 -544.728806 2 1 Converged after 18 iterations. Dipole moment: (-64.418765, -53.007835, -0.248340) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +431.061717 Potential: -598.265221 External: +0.000000 XC: -401.614545 Entropy (-ST): -1.775119 Local: +24.976803 -------------------------- Free energy: -545.616366 Extrapolated: -544.728806 Dipole-layer corrected work functions: 5.685284, 6.438728 eV Fermi level: -6.06201 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.16866 0.49595 0 340 -6.14486 0.46403 0 341 -6.06676 0.34126 0 342 -6.02370 0.27027 1 339 -6.15215 0.47417 1 340 -6.13129 0.44440 1 341 -6.06939 0.34563 1 342 -6.04654 0.30760 Gap: 0.020 eV Transition (v -> c): (s=0, k=0, n=341, [0.00, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00236 0.00809 -0.34549 1 O -0.00074 0.01023 0.50046 2 O -0.45943 -0.00018 -0.65771 3 O 0.46242 0.00107 -0.65802 4 O 0.00205 0.00229 0.01735 5 O 0.00140 -0.05724 0.17841 6 O -0.02730 0.00160 -0.02593 7 O 0.02555 -0.00073 -0.03278 8 O -0.01618 0.00350 -0.01086 9 O -0.00846 0.01362 0.01916 10 O 0.00274 0.00417 -0.00720 11 O 0.00528 -0.00192 -0.00327 12 O -0.03110 -0.05992 -0.00466 13 O 0.00577 -0.00052 0.00918 14 O 0.00111 -0.02705 -0.33769 15 O 0.00254 -0.00991 0.48670 16 O -0.45254 0.00369 -0.66330 17 O 0.45372 0.00315 -0.66311 18 O 0.00229 0.00479 -0.02136 19 O -0.00424 -0.09776 0.21576 20 O -0.02986 -0.01114 -0.02699 21 O 0.02816 -0.00748 -0.03411 22 O 0.00868 -0.00312 0.04903 23 O -0.00903 0.02320 -0.00323 24 O -0.01249 0.01739 0.01194 25 O 0.01111 0.00915 0.02341 26 O 0.00665 -0.00161 0.03763 27 O 0.01055 -0.02021 0.01520 28 O -0.01210 -0.01752 -0.05132 29 O 0.00089 -0.01786 -0.40925 30 O -0.00167 0.00102 0.49199 31 O -0.45441 -0.00225 -0.66540 32 O 0.45394 -0.00154 -0.66465 33 O -0.00556 -0.00770 0.00854 34 O 0.00022 -0.03457 0.27238 35 O -0.03304 -0.00457 -0.03044 36 O 0.03139 -0.00662 -0.03245 37 O -0.00122 -0.00277 0.01751 38 O -0.00456 0.02746 -0.02842 39 O 0.02420 -0.01547 -0.01848 40 O -0.01545 -0.01395 -0.00517 41 O -0.00809 0.00218 -0.02957 42 O 0.01187 0.01234 0.00126 43 O -0.01972 -0.00755 -0.00658 44 O -0.00008 -0.00067 1.40909 45 O 0.00105 0.00411 1.40959 46 O -0.00058 -0.00031 1.40324 47 Ru -0.00003 -0.00467 1.64451 48 Ru -0.00440 -0.00410 -2.36354 49 Ru 0.00142 -0.03555 0.39319 50 Ru 0.00552 0.04706 -0.35126 51 Ru 0.01293 -0.00046 0.02144 52 Ru 0.00874 0.00221 -0.00154 53 Ru 0.00436 -0.01702 0.00763 54 Ru -0.00656 -0.03714 0.00059 55 Ru -0.00063 0.00773 1.63731 56 Ru -0.00170 0.01336 -2.35973 57 Ru -0.00742 0.00509 0.39632 58 Ru 0.00298 0.09044 -0.34583 59 Ru 0.00091 0.00749 0.01688 60 Ru -0.00339 -0.00522 -0.00253 61 Ru 0.00108 0.03269 0.00081 62 Ru -0.00034 0.00155 1.66675 63 Ru 0.00149 -0.00810 -2.35821 64 Ru 0.00367 -0.00404 0.40818 65 Ru 0.00122 -0.04363 -0.35842 66 Ru 0.00223 0.01775 -0.00130 67 Ru 0.00486 0.00885 -0.00482 68 Ru -0.00786 -0.04520 0.01620 69 O 0.01317 -0.00009 0.01769 70 O 0.01631 0.01839 -0.00533 71 O -0.00262 0.00230 -0.00921 72 O 0.00026 -0.01751 -0.02592 73 Ti -0.00811 0.00714 0.01347 74 Ti 0.00619 -0.02667 0.00230 75 H -0.06106 -0.01168 -0.01627 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195409 -0.010865 20.177259 ( 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 0.004655 0.016100 23.343758 ( 0.0000, 0.0000, 0.0000) 9 O 3.203848 0.001784 22.708737 ( 0.0000, 0.0000, 0.0000) 10 O 1.244949 1.543053 21.392263 ( 0.0000, 0.0000, 0.0000) 11 O 5.145380 1.543935 21.389353 ( 0.0000, 0.0000, 0.0000) 12 O 0.023515 0.042929 25.887092 ( 0.0000, 0.0000, 0.0000) 13 O 4.452285 1.558621 24.660423 ( 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 3.193880 3.105579 20.176750 ( 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 -0.001230 3.010457 23.318871 ( 0.0000, 0.0000, 0.0000) 23 O 3.207547 3.085056 22.720567 ( 0.0000, 0.0000, 0.0000) 24 O 1.243973 4.666580 21.415699 ( 0.0000, 0.0000, 0.0000) 25 O 5.151060 4.667901 21.414103 ( 0.0000, 0.0000, 0.0000) 26 O 0.019679 3.160115 25.886757 ( 0.0000, 0.0000, 0.0000) 27 O 4.439437 4.648772 24.611857 ( 0.0000, 0.0000, 0.0000) 28 O 1.970285 4.659636 24.603787 ( 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 3.197182 6.212650 20.181628 ( 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 0.002346 6.191897 23.387033 ( 0.0000, 0.0000, 0.0000) 38 O 3.202702 6.202643 22.735849 ( 0.0000, 0.0000, 0.0000) 39 O 1.239630 7.760073 21.421410 ( 0.0000, 0.0000, 0.0000) 40 O 5.154033 7.759169 21.418511 ( 0.0000, 0.0000, 0.0000) 41 O 0.012210 6.288562 25.948429 ( 0.0000, 0.0000, 0.0000) 42 O 4.430279 7.791256 24.612726 ( 0.0000, 0.0000, 0.0000) 43 O 1.982338 7.792992 24.610745 ( 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 -0.003035 -0.001766 21.406358 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194197 1.546693 21.448683 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207255 0.004595 24.863329 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012397 1.549160 24.568332 ( 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 -0.002320 3.104758 21.425918 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196811 4.653538 21.456127 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209682 3.119904 24.828530 ( 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 -0.000113 6.212263 21.405870 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.196840 7.766078 21.460635 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203987 6.227873 24.801750 ( 0.0000, 0.0000, 0.0000) 69 O 3.197976 6.195932 26.498438 ( 0.0000, 0.0000, 0.0000) 70 O 3.141383 3.090469 26.532566 ( 0.0000, 0.0000, 0.0000) 71 O 3.201344 0.008688 26.557852 ( 0.0000, 0.0000, 0.0000) 72 O 1.968796 1.546406 24.634362 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007102 7.874920 24.885254 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007648 4.922442 24.780785 ( 0.0000, 0.0000, 0.0000) 75 H 0.500978 3.031316 26.722304 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:18:37 -3.25 +inf -545.487054 2 1 iter: 2 13:19:33 -1.45 -2.10 -625.474990 36 1 iter: 3 13:20:29 -1.83 -1.21 -547.528091 36 1 iter: 4 13:21:26 -2.21 -1.97 -545.047962 4 1 iter: 5 13:22:22 -2.76 -2.56 -544.975542 4 1 iter: 6 13:23:18 -2.94 -2.52 -544.782748 2 1 iter: 7 13:24:14 -3.08 -3.03 -544.750455 3 1 iter: 8 13:25:11 -3.76 -2.69 -544.739193 3 1 iter: 9 13:26:07 -4.20 -3.51 -544.729979 3 1 iter: 10 13:27:03 -4.47 -3.70 -544.729666 2 1 iter: 11 13:27:59 -4.74 -3.83 -544.731260 2 1 iter: 12 13:28:55 -5.03 -3.87 -544.734858 3 1 iter: 13 13:29:52 -5.33 -3.56 -544.732246 3 1 iter: 14 13:30:48 -5.23 -3.64 -544.728544 2 1 iter: 15 13:31:44 -5.37 -3.33 -544.730896 2 1 iter: 16 13:32:40 -5.83 -3.88 -544.729340 2 1 iter: 17 13:33:37 -5.87 -4.24 -544.728171 2 1 iter: 18 13:34:33 -6.37 -4.39 -544.728753 2 1 iter: 19 13:35:29 -6.43 -4.24 -544.728344 2 1 iter: 20 13:36:25 -6.68 -4.50 -544.728634 2 1 iter: 21 13:37:21 -6.77 -4.61 -544.728128 2 1 iter: 22 13:38:17 -7.08 -4.31 -544.728912 2 1 iter: 23 13:39:14 -7.54 -4.65 -544.728841 2 1 Converged after 23 iterations. Dipole moment: (-64.630633, -53.026922, -0.246107) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.978542 Potential: -598.183955 External: +0.000000 XC: -401.610374 Entropy (-ST): -1.776352 Local: +24.975122 -------------------------- Free energy: -545.617017 Extrapolated: -544.728841 Dipole-layer corrected work functions: 5.685594, 6.432260 eV Fermi level: -6.05893 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.16480 0.49496 0 340 -6.14110 0.46307 0 341 -6.06495 0.34337 0 342 -6.02015 0.26951 1 339 -6.14891 0.47394 1 340 -6.12877 0.44523 1 341 -6.06578 0.34475 1 342 -6.04373 0.30805 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00225 0.00911 -0.34387 1 O -0.00083 0.01041 0.50046 2 O -0.46007 -0.00011 -0.65699 3 O 0.46303 0.00114 -0.65733 4 O 0.00263 0.00291 0.00977 5 O 0.00302 -0.05205 0.17404 6 O -0.02801 0.00073 -0.02573 7 O 0.02626 -0.00166 -0.03155 8 O -0.01300 0.00156 0.00192 9 O -0.00614 0.02104 0.03472 10 O -0.00779 0.00314 -0.01933 11 O 0.01610 -0.00286 -0.01172 12 O -0.02872 -0.04730 -0.01104 13 O 0.00201 -0.02199 0.00913 14 O 0.00115 -0.02642 -0.33574 15 O 0.00248 -0.01045 0.48715 16 O -0.45311 0.00353 -0.66272 17 O 0.45423 0.00302 -0.66258 18 O 0.00137 0.00279 -0.01797 19 O -0.00251 -0.09417 0.21590 20 O -0.02949 -0.01129 -0.02849 21 O 0.02793 -0.00801 -0.03494 22 O 0.00886 -0.01082 0.04508 23 O 0.00066 0.01226 -0.00088 24 O -0.01654 0.01847 0.00407 25 O 0.01256 0.01162 0.01430 26 O -0.04898 0.01419 -0.00270 27 O -0.00797 -0.01651 0.02220 28 O 0.00833 -0.01706 -0.03333 29 O 0.00108 -0.01706 -0.40718 30 O -0.00156 0.00135 0.49182 31 O -0.45486 -0.00214 -0.66471 32 O 0.45436 -0.00149 -0.66400 33 O -0.00449 -0.00730 0.01842 34 O 0.00003 -0.03296 0.26805 35 O -0.03350 -0.00349 -0.03009 36 O 0.03211 -0.00502 -0.03111 37 O -0.00547 -0.00812 0.01750 38 O 0.00157 0.03150 -0.01394 39 O 0.01889 -0.01487 -0.02604 40 O -0.00897 -0.01554 -0.01280 41 O -0.00619 -0.00151 -0.02657 42 O 0.00347 -0.00995 0.00244 43 O -0.00720 -0.00533 -0.00167 44 O -0.00003 -0.00010 1.40256 45 O 0.00110 0.00328 1.40361 46 O -0.00050 -0.00017 1.39716 47 Ru -0.00001 -0.00439 1.64872 48 Ru -0.00438 -0.00432 -2.36744 49 Ru 0.00164 -0.03351 0.39872 50 Ru 0.00492 0.04670 -0.35447 51 Ru 0.00922 -0.01196 0.03103 52 Ru 0.00291 0.00556 -0.00209 53 Ru 0.00354 -0.01756 -0.00845 54 Ru -0.00892 0.01205 0.02184 55 Ru -0.00061 0.00756 1.64164 56 Ru -0.00172 0.01347 -2.36427 57 Ru -0.00727 0.00558 0.39180 58 Ru 0.00265 0.08817 -0.34895 59 Ru -0.00152 -0.00359 0.03665 60 Ru -0.00376 -0.00423 0.00541 61 Ru 0.00652 0.01977 -0.01336 62 Ru -0.00033 0.00137 1.67096 63 Ru 0.00148 -0.00799 -2.36151 64 Ru 0.00355 -0.00552 0.39973 65 Ru 0.00068 -0.04456 -0.36379 66 Ru 0.00140 0.01076 0.02296 67 Ru 0.00607 0.01562 -0.00345 68 Ru -0.01218 -0.01502 -0.00646 69 O 0.01424 0.00028 0.01683 70 O 0.01179 0.01246 -0.00449 71 O -0.00406 0.00405 0.00685 72 O 0.00118 -0.01858 -0.02740 73 Ti -0.00469 -0.00072 0.01148 74 Ti 0.00227 -0.02140 0.00490 75 H -0.03343 -0.02266 0.01376 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O OH O Ru Ti OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O ORu Ru O O RuO O Ru Ru OO O O O Ru Ru O O OOu O O Ru RuO O O Ru O Ru O O O Ru O Ru O 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 3.195647 -0.010843 20.177974 ( 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 0.004479 0.016936 23.342831 ( 0.0000, 0.0000, 0.0000) 9 O 3.203771 0.001956 22.708800 ( 0.0000, 0.0000, 0.0000) 10 O 1.245435 1.543469 21.392122 ( 0.0000, 0.0000, 0.0000) 11 O 5.145667 1.544322 21.389258 ( 0.0000, 0.0000, 0.0000) 12 O 0.023431 0.041483 25.886990 ( 0.0000, 0.0000, 0.0000) 13 O 4.452592 1.559383 24.660648 ( 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 3.194050 3.105686 20.176175 ( 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 -0.000671 3.010949 23.319929 ( 0.0000, 0.0000, 0.0000) 23 O 3.207109 3.085736 22.720772 ( 0.0000, 0.0000, 0.0000) 24 O 1.243845 4.667282 21.416088 ( 0.0000, 0.0000, 0.0000) 25 O 5.151425 4.668245 21.414869 ( 0.0000, 0.0000, 0.0000) 26 O 0.019057 3.160738 25.885735 ( 0.0000, 0.0000, 0.0000) 27 O 4.439666 4.648624 24.612109 ( 0.0000, 0.0000, 0.0000) 28 O 1.970038 4.659652 24.602975 ( 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 3.197149 6.212344 20.181531 ( 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 0.002508 6.192201 23.387339 ( 0.0000, 0.0000, 0.0000) 38 O 3.202684 6.203228 22.735316 ( 0.0000, 0.0000, 0.0000) 39 O 1.240389 7.759817 21.421134 ( 0.0000, 0.0000, 0.0000) 40 O 5.153703 7.759020 21.418631 ( 0.0000, 0.0000, 0.0000) 41 O 0.012108 6.288433 25.947612 ( 0.0000, 0.0000, 0.0000) 42 O 4.430742 7.792112 24.613265 ( 0.0000, 0.0000, 0.0000) 43 O 1.982307 7.792996 24.610822 ( 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 -0.002531 -0.001516 21.406370 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.194673 1.546955 21.448868 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207580 0.004668 24.863237 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.012564 1.548234 24.567887 ( 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 -0.002023 3.105093 21.426122 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196878 4.653399 21.456146 ( 0.0000, 0.0000, 0.0000) 61 Ru 3.209606 3.120761 24.829009 ( 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 0.000017 6.212930 21.405728 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197072 7.766013 21.460650 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204096 6.227209 24.802246 ( 0.0000, 0.0000, 0.0000) 69 O 3.198916 6.196342 26.499484 ( 0.0000, 0.0000, 0.0000) 70 O 3.142103 3.091096 26.533327 ( 0.0000, 0.0000, 0.0000) 71 O 3.201963 0.009218 26.557900 ( 0.0000, 0.0000, 0.0000) 72 O 1.968997 1.546249 24.634105 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007080 7.874588 24.885303 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007959 4.921700 24.780577 ( 0.0000, 0.0000, 0.0000) 75 H 0.490713 3.032097 26.727121 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 13:41:22 -3.74 +inf -544.774900 3 1 iter: 2 13:42:18 -2.55 -2.63 -552.854834 3 1 iter: 3 13:43:14 -2.76 -1.68 -544.831417 3 1 iter: 4 13:44:10 -3.42 -2.83 -544.761321 3 1 iter: 5 13:45:06 -4.02 -3.01 -544.745977 3 1 iter: 6 13:46:03 -4.25 -3.33 -544.731163 3 1 iter: 7 13:46:59 -4.77 -3.93 -544.729987 2 1 iter: 8 13:47:55 -5.30 -4.02 -544.732916 2 1 iter: 9 13:48:51 -5.40 -3.72 -544.729342 2 1 iter: 10 13:49:47 -5.74 -3.94 -544.731354 2 1 iter: 11 13:50:43 -5.93 -3.82 -544.729816 2 1 iter: 12 13:51:39 -6.12 -4.26 -544.729314 2 1 iter: 13 13:52:35 -6.21 -4.40 -544.728927 2 1 iter: 14 13:53:30 -6.79 -4.49 -544.729497 2 1 iter: 15 13:54:26 -6.85 -4.53 -544.728934 2 1 iter: 16 13:55:22 -7.26 -4.51 -544.729459 2 1 iter: 17 13:56:18 -7.38 -4.63 -544.729391 2 1 iter: 18 13:57:14 -7.54 -4.79 -544.729230 2 1 Converged after 18 iterations. Dipole moment: (-64.691352, -53.078893, -0.244596) |e|*Ang Energy contributions relative to reference atoms: (reference = -2862229.561690) Kinetic: +430.993062 Potential: -598.209337 External: +0.000000 XC: -401.601724 Entropy (-ST): -1.776644 Local: +24.977091 -------------------------- Free energy: -545.617551 Extrapolated: -544.729230 Dipole-layer corrected work functions: 5.686080, 6.428163 eV Fermi level: -6.05712 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 339 -6.16256 0.49441 0 340 -6.13914 0.46284 0 341 -6.06410 0.34495 0 342 -6.01807 0.26906 1 339 -6.14713 0.47398 1 340 -6.12771 0.44632 1 341 -6.06380 0.34445 1 342 -6.04194 0.30807 Gap: 0.020 eV Transition (v -> c): (s=0, k=2, n=341, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=342, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00217 0.00956 -0.34668 1 O -0.00080 0.00983 0.49949 2 O -0.46088 -0.00012 -0.65765 3 O 0.46380 0.00111 -0.65800 4 O 0.00408 0.00518 -0.00002 5 O 0.00403 -0.05184 0.17490 6 O -0.02839 -0.00011 -0.02715 7 O 0.02668 -0.00265 -0.03272 8 O -0.00782 -0.00173 0.00816 9 O -0.00265 0.01970 0.02756 10 O -0.00951 0.00396 -0.01985 11 O 0.01841 -0.00054 -0.01111 12 O -0.02543 -0.02505 -0.00482 13 O -0.00237 -0.03180 0.00270 14 O 0.00116 -0.02552 -0.33806 15 O 0.00248 -0.01014 0.48635 16 O -0.45395 0.00366 -0.66338 17 O 0.45503 0.00317 -0.66326 18 O 0.00106 0.00264 -0.01171 19 O -0.00214 -0.09001 0.21746 20 O -0.02946 -0.01069 -0.03059 21 O 0.02800 -0.00768 -0.03691 22 O 0.00548 -0.00565 0.02809 23 O 0.00547 0.00654 -0.00153 24 O -0.01242 0.01280 -0.00221 25 O 0.00701 0.00838 0.00464 26 O -0.02788 0.00194 0.01483 27 O -0.01564 -0.00684 0.01676 28 O 0.01928 -0.01110 -0.01977 29 O 0.00116 -0.01699 -0.41031 30 O -0.00143 0.00141 0.49026 31 O -0.45556 -0.00223 -0.66533 32 O 0.45503 -0.00161 -0.66466 33 O -0.00209 -0.00446 0.01659 34 O -0.00044 -0.03157 0.26717 35 O -0.03404 -0.00344 -0.03068 36 O 0.03277 -0.00461 -0.03150 37 O -0.00718 -0.00962 0.00576 38 O 0.00386 0.02927 -0.00799 39 O 0.00837 -0.00666 -0.02450 40 O 0.00075 -0.00842 -0.01436 41 O -0.00534 -0.00882 -0.01448 42 O -0.00544 -0.02684 0.00144 43 O 0.00186 -0.00650 -0.00041 44 O 0.00001 -0.00040 1.40442 45 O 0.00112 0.00330 1.40571 46 O -0.00047 0.00008 1.39887 47 Ru -0.00000 -0.00465 1.64604 48 Ru -0.00436 -0.00428 -2.36949 49 Ru 0.00172 -0.03259 0.40192 50 Ru 0.00437 0.04595 -0.35577 51 Ru 0.00497 -0.01681 0.01987 52 Ru 0.00004 0.00601 -0.00452 53 Ru -0.00108 -0.01740 -0.00006 54 Ru -0.00519 0.03236 0.03162 55 Ru -0.00057 0.00785 1.63902 56 Ru -0.00171 0.01392 -2.36660 57 Ru -0.00714 0.00595 0.38733 58 Ru 0.00242 0.08675 -0.34947 59 Ru -0.00141 -0.00742 0.04005 60 Ru -0.00277 -0.00046 0.00456 61 Ru 0.00308 -0.00714 -0.00773 62 Ru -0.00031 0.00126 1.66853 63 Ru 0.00147 -0.00840 -2.36324 64 Ru 0.00329 -0.00611 0.40019 65 Ru 0.00021 -0.04492 -0.36604 66 Ru 0.00058 0.00287 0.03102 67 Ru 0.00605 0.02091 -0.00342 68 Ru -0.01129 0.00638 -0.00129 69 O 0.01337 0.00102 -0.00754 70 O 0.00497 0.00990 -0.01829 71 O -0.00713 0.00441 0.00152 72 O -0.00355 -0.01281 -0.02013 73 Ti -0.00129 -0.01610 -0.00065 74 Ti -0.00185 -0.00706 -0.00096 75 H -0.03397 -0.02685 -0.00604 Writing to Ti-AC-OH3-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.674 3.673 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 444.106 444.106 1.1% | Hamiltonian: 16.973 0.004 0.0% | Atomic: 2.205 0.026 0.0% | XC Correction: 2.179 2.179 0.0% | Calculate atomic Hamiltonians: 0.265 0.265 0.0% | Communicate: 7.099 7.099 0.0% | Hartree integrate/restrict: 0.144 0.144 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.611 1.737 0.0% | Communicate bwd 0: 0.528 0.528 0.0% | Communicate bwd 1: 0.594 0.594 0.0% | Communicate fwd 0: 0.512 0.512 0.0% | Communicate fwd 1: 0.607 0.607 0.0% | fft: 0.291 0.291 0.0% | fft2: 0.342 0.342 0.0% | XC 3D grid: 2.629 2.629 0.0% | vbar: 0.016 0.016 0.0% | LCAO initialization: 51.375 5.204 0.0% | LCAO eigensolver: 24.213 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.660 6.660 0.0% | Orbital Layouts: 17.464 17.464 0.0% | Potential matrix: 0.001 0.001 0.0% | Sum over cells: 0.068 0.068 0.0% | LCAO to grid: 18.007 18.007 0.0% | Set positions (LCAO WFS): 3.951 3.239 0.0% | Basic WFS set positions: 0.005 0.005 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.368 0.368 0.0% | mktci: 0.337 0.337 0.0% | Redistribute: 0.041 0.041 0.0% | SCF-cycle: 36700.698 1.621 0.0% | Davidson: 36085.693 6161.473 15.9% |-----| Apply hamiltonian: 877.508 877.508 2.3% || Subspace diag: 5217.996 0.372 0.0% | calc_h_matrix: 2131.269 1389.832 3.6% || Apply hamiltonian: 741.437 741.437 1.9% || diagonalize: 305.488 305.488 0.8% | rotate_psi: 2780.866 2780.866 7.2% |--| calc. matrices: 14789.478 10112.430 26.2% |---------| Apply hamiltonian: 4677.048 4677.048 12.1% |----| diagonalize: 3491.660 3491.660 9.0% |---| rotate_psi: 5547.578 5547.578 14.3% |-----| Density: 80.138 0.021 0.0% | Atomic density matrices: 9.686 9.686 0.0% | Mix: 3.037 3.037 0.0% | Multipole moments: 0.510 0.510 0.0% | Pseudo density: 66.884 66.871 0.2% | Symmetrize density: 0.014 0.014 0.0% | Hamiltonian: 360.597 0.091 0.0% | Atomic: 47.256 0.581 0.0% | XC Correction: 46.675 46.675 0.1% | Calculate atomic Hamiltonians: 5.821 5.821 0.0% | Communicate: 152.103 152.103 0.4% | Hartree integrate/restrict: 2.950 2.950 0.0% | Poisson: 95.766 35.613 0.1% | Communicate bwd 0: 10.988 10.988 0.0% | Communicate bwd 1: 12.233 12.233 0.0% | Communicate fwd 0: 10.577 10.577 0.0% | Communicate fwd 1: 12.806 12.806 0.0% | fft: 6.099 6.099 0.0% | fft2: 7.450 7.450 0.0% | XC 3D grid: 56.279 56.279 0.1% | vbar: 0.331 0.331 0.0% | Orthonormalize: 172.649 0.030 0.0% | calc_s_matrix: 30.346 30.346 0.1% | inverse-cholesky: 78.709 78.709 0.2% | projections: 0.004 0.004 0.0% | rotate_psi_s: 63.559 63.559 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1444.062 1444.062 3.7% || ------------------------------------------------------------------- Total: 38660.931 100.0% Memory usage: 515.43 MiB Date: Thu Sep 7 13:57:30 2023