___ ___ ___ _ _ _ | | |_ | | | | | | | | | . | | | | |__ | _|___|_____| 19.8.1 |___|_| User: adrian@node427.cluster Date: Tue Aug 22 10:15:32 2023 Arch: x86_64 Pid: 5434 Python: 3.6.12 gpaw: /software/kemi/gpaw/19.8.1/gpaw _gpaw: /software/kemi/gpaw/19.8.1/bin/gpaw-python ase: /software/kemi/ase/3.19.0/ase (version 3.19.0) numpy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/numpy (version 1.13.1) scipy: /opt/rh/rh-python36/root/usr/lib64/python3.6/site-packages/scipy (version 0.19.1) libxc: 4.2.3 units: Angstrom and eV cores: 40 Input parameters: basis: dzp h: 0.2 kpts: [3 2 1] maxiter: 1500 occupations: {name: fermi-dirac, width: 0.1} poissonsolver: {dipolelayer: 2, name: fast, nn: 3} xc: RPBE System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms Initialize ... O-setup: name: Oxygen id: 08071ca1eed670e7821b24b7eb4d558c Z: 8 valence: 6 core: 2 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/O.RPBE.gz compensation charges: gauss, rc=0.21, lmax=2 cutoffs: 1.17(filt), 0.83(core), valence states: energy radius 2s(2.00) -24.041 0.688 2p(4.00) -8.984 0.598 *s 3.170 0.688 *p 18.228 0.598 *d 0.000 0.619 LCAO basis set for O: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/O.dzp.basis.gz Number of radial functions: 5 Number of spherical harmonics: 13 l=0, rc=4.3438 Bohr: 2s-sz confined orbital l=1, rc=5.3906 Bohr: 2p-sz confined orbital l=0, rc=2.2969 Bohr: 2s-dz split-valence wave l=1, rc=2.8906 Bohr: 2p-dz split-valence wave l=2, rc=5.3906 Bohr: d-type Gaussian polarization Ru-setup: name: Ruthenium id: 76477906e28f51dc1b29884d53556fe9 Z: 44 valence: 16 core: 28 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ru.RPBE.gz compensation charges: gauss, rc=0.39, lmax=2 cutoffs: 2.16(filt), 1.30(core), valence states: energy radius 4s(2.00) -76.255 1.281 5s(1.00) -4.126 1.281 4p(6.00) -46.371 1.286 5p(0.00) -0.913 1.286 4d(7.00) -5.146 1.254 *d 22.066 1.254 LCAO basis set for Ru: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ru.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.2969 Bohr: 4s-sz confined orbital l=0, rc=9.6875 Bohr: 5s-sz confined orbital l=1, rc=3.7656 Bohr: 4p-sz confined orbital l=1, rc=14.0938 Bohr: 5p-sz confined orbital l=2, rc=6.3281 Bohr: 4d-sz confined orbital l=0, rc=2.0781 Bohr: 4s-dz split-valence wave l=0, rc=5.8281 Bohr: 5s-dz split-valence wave l=1, rc=2.4219 Bohr: 4p-dz split-valence wave l=1, rc=8.7031 Bohr: 5p-dz split-valence wave l=2, rc=3.7500 Bohr: 4d-dz split-valence wave l=1, rc=9.6875 Bohr: p-type Gaussian polarization Ti-setup: name: Titanium id: 1b6312fe6618ebc651a5d1ca323325ce Z: 22 valence: 12 core: 10 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/Ti.RPBE.gz compensation charges: gauss, rc=0.38, lmax=2 cutoffs: 2.23(filt), 1.02(core), valence states: energy radius 3s(2.00) -62.726 1.270 4s(2.00) -4.420 1.270 3p(6.00) -38.898 1.058 4p(0.00) -1.472 1.058 3d(2.00) -4.207 1.058 *d 23.004 1.058 LCAO basis set for Ti: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/Ti.dzp.basis.gz Number of radial functions: 11 Number of spherical harmonics: 29 l=0, rc=3.4375 Bohr: 3s-sz confined orbital l=0, rc=9.9062 Bohr: 4s-sz confined orbital l=1, rc=3.8906 Bohr: 3p-sz confined orbital l=1, rc=13.1094 Bohr: 4p-sz confined orbital l=2, rc=6.6250 Bohr: 3d-sz confined orbital l=0, rc=2.1406 Bohr: 3s-dz split-valence wave l=0, rc=6.0156 Bohr: 4s-dz split-valence wave l=1, rc=2.3125 Bohr: 3p-dz split-valence wave l=1, rc=8.1094 Bohr: 4p-dz split-valence wave l=2, rc=3.8594 Bohr: 3d-dz split-valence wave l=1, rc=9.9062 Bohr: p-type Gaussian polarization H-setup: name: Hydrogen id: ea3f9156a1dc40d47a60fdce8f8bd75d Z: 1 valence: 1 core: 0 charge: 0.0 file: /software/kemi/gpaw-setups/0.9.20000/H.RPBE.gz compensation charges: gauss, rc=0.15, lmax=2 cutoffs: 0.85(filt), 0.53(core), valence states: energy radius 1s(1.00) -6.572 0.476 *s 20.639 0.476 *p 0.000 0.476 LCAO basis set for H: Name: dzp File: /software/kemi/gpaw-setups/0.9.20000/H.dzp.basis.gz Number of radial functions: 3 Number of spherical harmonics: 5 l=0, rc=6.4219 Bohr: 1s-sz confined orbital l=0, rc=3.6094 Bohr: 1s-dz split-valence wave l=1, rc=6.4219 Bohr: p-type Gaussian polarization Reference energy: -2762205.285851 Spin-paired calculation Occupation numbers: Fermi-Dirac: width=0.1000 eV Convergence criteria: Maximum total energy change: 0.0005 eV / electron Maximum integral of absolute density change: 0.0001 electrons Maximum integral of absolute eigenstate change: 4e-08 eV^2 Maximum number of iterations: 1500 Symmetries present (total): 1 ( 1 0 0) ( 0 1 0) ( 0 0 1) 6 k-points: 3 x 2 x 1 Monkhorst-Pack grid 3 k-points in the irreducible part of the Brillouin zone k-points in crystal coordinates weights 0: 0.00000000 0.25000000 0.00000000 2/6 1: 0.33333333 -0.25000000 0.00000000 2/6 2: 0.33333333 0.25000000 0.00000000 2/6 Wave functions: Uniform real-space grid Kinetic energy operator: 6*3+1=19 point O(h^6) finite-difference Laplacian ScaLapack parameters: grid=1x1, blocksize=None Wavefunction extrapolation: Improved wavefunction reuse through dual PAW basis Eigensolver Davidson(niter=2, smin=None, normalize=True) Densities: Coarse grid: 32*48*208 grid Fine grid: 64*96*416 grid Total Charge: 0.000000 Density mixing: Method: separate Backend: pulay Linear mixing parameter: 0.05 Mixing with 5 old densities Damping of long wave oscillations: 50 Hamiltonian: XC and Coulomb potentials evaluated on a 64*96*416 grid Using the RPBE Exchange-Correlation functional Interpolation: tri-quintic (5. degree polynomial) Poisson solver: FastPoissonSolver using 6*3+1=19 point O(h^6) finite-difference Laplacian stencil; FFT axes: [0, 1]; FST axes: [2]. Dipole correction along z-axis XC parameters: RPBE with 2 nearest neighbor stencil Memory estimate: Process memory now: 81.81 MiB Calculator: 228.15 MiB Density: 6.16 MiB Arrays: 1.56 MiB Localized functions: 4.01 MiB Mixer: 0.59 MiB Hamiltonian: 1.29 MiB Arrays: 1.02 MiB XC: 0.00 MiB Poisson: 0.00 MiB vbar: 0.27 MiB Wavefunctions: 220.71 MiB Arrays psit_nG: 144.84 MiB Eigensolver: 74.78 MiB Projections: 0.52 MiB Projectors: 0.56 MiB Total number of cores used: 40 Domain decomposition: 2 x 2 x 10 Number of atoms: 76 Number of atomic orbitals: 1364 Number of bands in calculation: 412 Bands to converge: occupied states only Number of valence electrons: 679 ... initialized Initializing position-dependent things. Density initialized from atomic densities Creating initial wave functions: 412 bands from LCAO basis set O O Ti O O O H Ru Ti O O O O TiO 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 Ti 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 10:17:35 +0.48 +inf -745.335177 3 1 iter: 2 10:18:36 +2.14 -1.01 -2186.604225 38 1 iter: 3 10:19:36 +0.21 -0.60 -611.915060 37 1 iter: 4 10:20:37 +0.99 -1.09 -597.259239 37 1 iter: 5 10:21:38 +0.92 -1.16 -592.912781 36 1 iter: 6 10:22:39 +0.57 -1.21 -616.132309 30 1 iter: 7 10:23:39 -0.16 -1.17 -562.380141 36 1 iter: 8 10:24:40 -0.73 -1.34 -614.802035 3 1 iter: 9 10:25:40 -0.20 -1.22 -554.620685 35 1 iter: 10 10:26:41 -0.53 -1.40 -550.778886 33 1 iter: 11 10:27:41 -0.73 -1.45 -548.379761 4 1 iter: 12 10:28:42 -0.92 -1.51 -555.785598 36 1 iter: 13 10:29:42 -1.17 -1.45 -547.710705 35 1 iter: 14 10:30:43 -1.33 -1.56 -553.020304 4 1 iter: 15 10:31:43 -1.30 -1.48 -548.252306 3 1 iter: 16 10:32:44 -1.39 -1.59 -547.715572 4 1 iter: 17 10:33:44 -1.51 -1.66 -547.330987 4 1 iter: 18 10:34:45 -1.32 -1.66 -549.791795 3 1 iter: 19 10:35:46 -1.44 -1.72 -559.367170 37 1 iter: 20 10:36:47 -1.60 -1.51 -546.996839 4 1 iter: 21 10:37:47 -1.67 -1.93 -548.095873 34 1 iter: 22 10:38:48 -2.08 -1.92 -548.509170 3 1 iter: 23 10:39:48 -2.19 -1.90 -546.909432 3 1 iter: 24 10:40:49 -2.12 -2.22 -549.062355 4 1 iter: 25 10:41:49 -2.51 -1.92 -546.720474 3 1 iter: 26 10:42:50 -2.55 -2.38 -546.986990 4 1 iter: 27 10:43:50 -2.89 -2.25 -546.601567 4 1 iter: 28 10:44:51 -2.97 -2.53 -546.791187 3 1 iter: 29 10:45:51 -3.26 -2.29 -546.536001 3 1 iter: 30 10:46:52 -3.60 -2.63 -546.524584 3 1 iter: 31 10:47:52 -3.69 -2.71 -546.508948 3 1 iter: 32 10:48:53 -3.64 -2.80 -546.542212 3 1 iter: 33 10:49:53 -3.85 -2.76 -546.518190 3 1 iter: 34 10:50:53 -4.01 -2.85 -546.524822 3 1 iter: 35 10:51:54 -4.20 -2.82 -546.508373 3 1 iter: 36 10:52:55 -4.63 -3.08 -546.509632 3 1 iter: 37 10:53:55 -4.77 -3.13 -546.509386 3 1 iter: 38 10:54:56 -4.92 -3.06 -546.510643 3 1 iter: 39 10:55:56 -4.84 -3.11 -546.506853 3 1 iter: 40 10:56:57 -4.79 -3.27 -546.507416 2 1 iter: 41 10:57:57 -5.00 -3.42 -546.506849 3 1 iter: 42 10:58:58 -4.70 -3.40 -546.511527 3 1 iter: 43 10:59:58 -5.16 -3.36 -546.506460 3 1 iter: 44 11:00:59 -5.51 -3.72 -546.507707 3 1 iter: 45 11:01:59 -5.79 -3.75 -546.507637 3 1 iter: 46 11:03:00 -5.85 -3.59 -546.506106 2 1 iter: 47 11:04:00 -5.80 -4.09 -546.505661 2 1 iter: 48 11:05:01 -6.45 -4.04 -546.506443 2 1 iter: 49 11:06:01 -6.32 -4.09 -546.505745 2 1 iter: 50 11:07:01 -6.71 -4.25 -546.505973 2 1 iter: 51 11:08:02 -6.76 -4.27 -546.505791 2 1 iter: 52 11:09:02 -7.05 -4.20 -546.505883 2 1 iter: 53 11:10:02 -7.00 -4.38 -546.505719 2 1 iter: 54 11:11:03 -6.98 -4.36 -546.506074 2 1 iter: 55 11:12:03 -7.34 -4.38 -546.505936 2 1 iter: 56 11:13:04 -7.43 -4.51 -546.506002 2 1 Converged after 56 iterations. Dipole moment: (-58.814123, -54.691295, -0.389808) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +449.130844 Potential: -613.673434 External: +0.000000 XC: -406.605274 Entropy (-ST): -1.727136 Local: +25.505431 -------------------------- Free energy: -547.369570 Extrapolated: -546.506002 Dipole-layer corrected work functions: 5.688083, 6.870728 eV Fermi level: -6.27941 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.41879 0.53414 0 338 -6.34808 0.44350 0 339 -6.31268 0.38828 0 340 -6.25910 0.29961 1 337 -6.35601 0.45512 1 338 -6.32769 0.41228 1 339 -6.31495 0.39197 1 340 -6.26636 0.31162 Gap: 0.031 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00209 0.02307 -0.34533 1 O 0.00007 0.00712 0.45740 2 O -0.45890 -0.00453 -0.66236 3 O 0.46152 -0.00298 -0.66271 4 O 0.00212 0.01856 -0.09544 5 O 0.01265 -0.07567 0.28824 6 O -0.02681 -0.00247 -0.03716 7 O 0.02856 -0.00167 -0.03369 8 O 0.02708 -0.21937 0.23950 9 O -0.00558 -0.01267 -0.19177 10 O -0.02533 -0.00594 -0.02031 11 O 0.04152 -0.01845 -0.02381 12 O -0.00919 -0.00393 0.16785 13 O 0.87001 -0.68487 0.08240 14 O 0.00269 -0.01013 -0.34807 15 O -0.00009 -0.00343 0.47867 16 O -0.45521 0.00348 -0.66642 17 O 0.45659 0.00347 -0.66595 18 O -0.00376 -0.00158 0.15903 19 O 0.00657 -0.01402 0.15885 20 O -0.03167 0.00398 -0.03800 21 O 0.03356 0.00225 -0.03774 22 O -0.02914 -0.14673 0.60878 23 O -0.00023 -0.08066 -1.98495 24 O -0.01481 0.00642 0.00357 25 O 0.00726 0.00713 -0.00722 26 O 0.66024 0.32883 3.20411 27 O 1.26160 0.63658 0.14645 28 O -1.26050 0.61943 0.21339 29 O 0.00363 -0.03665 -0.39559 30 O 0.00096 0.00309 0.45947 31 O -0.45666 -0.00081 -0.67003 32 O 0.45559 -0.00045 -0.66952 33 O -0.00048 -0.01551 -0.10488 34 O 0.00435 -0.00468 0.55476 35 O -0.01630 -0.00245 -0.04650 36 O 0.01672 -0.00118 -0.04553 37 O 0.00292 -0.10523 0.00413 38 O -0.00258 0.04842 -0.09440 39 O -0.01014 0.03119 0.00742 40 O -0.00890 0.01385 0.00882 41 O 0.04578 -0.52673 -0.01655 42 O 0.18729 -0.05712 -0.08074 43 O -0.18411 -0.05182 -0.07780 44 O 0.00017 -0.00459 1.41477 45 O 0.00028 0.00210 1.40197 46 O 0.00010 0.00077 1.41038 47 Ru 0.00050 -0.00135 1.64052 48 Ru -0.00267 0.01823 -2.37564 49 Ru -0.00073 -0.04768 0.39019 50 Ru -0.00163 0.01253 -0.41355 51 Ru -0.01593 0.10162 0.05448 52 Ru 0.00080 0.17262 0.30135 53 Ru 0.03508 1.09756 0.39302 54 Ru -0.13201 -2.87456 -2.81982 55 Ru -0.00018 0.00274 1.65186 56 Ru -0.00073 -0.01360 -2.36427 57 Ru 0.00205 0.00358 0.34439 58 Ru -0.00746 0.12957 -0.31321 59 Ru -0.02003 0.12308 -0.00929 60 Ru 0.00156 -0.19339 0.27059 61 Ti 0.20059 0.35466 1.09582 62 Ru 0.00048 0.00012 1.67061 63 Ru 0.00053 -0.00308 -2.36538 64 Ru -0.00306 0.02262 0.44028 65 Ru -0.00945 -0.10170 -0.31335 66 Ru -0.00079 -0.00674 -0.01372 67 Ru 0.00221 0.03906 0.04059 68 Ru 0.04378 -0.82992 0.33921 69 O -0.01491 0.04725 -0.35777 70 O -0.34540 -0.02737 0.34399 71 O -0.01480 -0.12130 -0.22216 72 O -0.91389 -0.66960 0.11092 73 Ti -0.00074 0.22968 -0.12829 74 Ti -0.28228 3.12203 -1.68735 75 H -0.15733 -0.23845 0.11726 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 TiO 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 3.197636 -0.008372 20.170976 ( 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 -0.006854 0.075408 23.311612 ( 0.0000, 0.0000, 0.0000) 9 O 3.200398 0.008830 22.711957 ( 0.0000, 0.0000, 0.0000) 10 O 1.252583 1.553171 21.375643 ( 0.0000, 0.0000, 0.0000) 11 O 5.143190 1.552907 21.372502 ( 0.0000, 0.0000, 0.0000) 12 O -0.001155 0.019028 25.795924 ( 0.0000, 0.0000, 0.0000) 13 O 4.425943 1.544645 24.664198 ( 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 3.198829 3.113610 20.173922 ( 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 -0.008119 3.024883 23.315355 ( 0.0000, 0.0000, 0.0000) 23 O 3.200868 3.092501 22.690662 ( 0.0000, 0.0000, 0.0000) 24 O 1.240764 4.671924 21.426239 ( 0.0000, 0.0000, 0.0000) 25 O 5.155120 4.673063 21.424601 ( 0.0000, 0.0000, 0.0000) 26 O 0.006716 3.085575 25.826962 ( 0.0000, 0.0000, 0.0000) 27 O 4.432457 4.653699 24.605155 ( 0.0000, 0.0000, 0.0000) 28 O 1.954985 4.653791 24.600073 ( 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 3.197358 6.216104 20.182194 ( 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 6.215057 23.418568 ( 0.0000, 0.0000, 0.0000) 38 O 3.198065 6.215949 22.722466 ( 0.0000, 0.0000, 0.0000) 39 O 1.241450 7.760662 21.426595 ( 0.0000, 0.0000, 0.0000) 40 O 5.154685 7.759745 21.425112 ( 0.0000, 0.0000, 0.0000) 41 O -0.001788 6.208911 25.957796 ( 0.0000, 0.0000, 0.0000) 42 O 4.419114 7.778711 24.609258 ( 0.0000, 0.0000, 0.0000) 43 O 1.967734 7.779613 24.604163 ( 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 -0.000141 0.005581 21.417190 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198378 1.553094 21.448297 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194103 0.004527 24.864030 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005792 1.521765 24.608032 ( 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 -0.000395 3.102952 21.416501 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198635 4.655986 21.458576 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.195973 3.111780 24.865282 ( 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 0.000544 6.216399 21.450910 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198747 7.774744 21.457996 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193845 6.205560 24.810070 ( 0.0000, 0.0000, 0.0000) 69 O 3.184395 6.195315 26.498454 ( 0.0000, 0.0000, 0.0000) 70 O 3.189062 3.117800 26.550261 ( 0.0000, 0.0000, 0.0000) 71 O 3.193954 -0.008524 26.550259 ( 0.0000, 0.0000, 0.0000) 72 O 1.961674 1.542412 24.645517 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002949 7.707919 24.865664 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.004862 4.749390 24.849799 ( 0.0000, 0.0000, 0.0000) 75 H 0.698599 3.079943 26.496315 ( 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 11:15:19 -1.63 +inf -549.103934 4 1 iter: 2 11:16:20 -1.19 -1.96 -669.919846 36 1 iter: 3 11:17:21 -1.53 -1.12 -548.090765 34 1 iter: 4 11:18:21 -2.17 -2.14 -547.171618 4 1 iter: 5 11:19:22 -2.60 -2.39 -547.077863 4 1 iter: 6 11:20:22 -3.34 -2.69 -547.005285 3 1 iter: 7 11:21:23 -3.67 -2.88 -546.976869 3 1 iter: 8 11:22:23 -3.74 -2.99 -546.956085 3 1 iter: 9 11:23:23 -3.58 -2.95 -546.970229 3 1 iter: 10 11:24:24 -3.64 -2.95 -546.949090 3 1 iter: 11 11:25:25 -3.87 -3.13 -546.949581 3 1 iter: 12 11:26:25 -4.15 -3.16 -546.942328 3 1 iter: 13 11:27:26 -4.14 -3.22 -546.949861 3 1 iter: 14 11:28:27 -4.41 -3.25 -546.942834 3 1 iter: 15 11:29:27 -4.64 -3.45 -546.940526 2 1 iter: 16 11:30:28 -4.97 -3.62 -546.941874 2 1 iter: 17 11:31:29 -5.22 -3.57 -546.940551 2 1 iter: 18 11:32:29 -5.77 -3.88 -546.940734 2 1 iter: 19 11:33:30 -6.00 -3.99 -546.940034 2 1 iter: 20 11:34:31 -5.96 -3.99 -546.941088 3 1 iter: 21 11:35:31 -6.12 -4.08 -546.940537 2 1 iter: 22 11:36:31 -6.17 -4.12 -546.941577 2 1 iter: 23 11:37:32 -6.26 -3.70 -546.940459 2 1 iter: 24 11:38:32 -6.48 -4.08 -546.941008 2 1 iter: 25 11:39:33 -6.59 -4.15 -546.940469 2 1 iter: 26 11:40:34 -6.97 -4.37 -546.940717 2 1 iter: 27 11:41:35 -7.03 -4.56 -546.940651 2 1 iter: 28 11:42:35 -6.97 -4.47 -546.940563 2 1 iter: 29 11:43:36 -6.96 -4.68 -546.940427 2 1 iter: 30 11:44:37 -7.41 -4.34 -546.940625 2 1 Converged after 30 iterations. Dipole moment: (-59.002986, -55.253296, -0.404181) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +449.693733 Potential: -614.354943 External: +0.000000 XC: -406.980017 Entropy (-ST): -1.723430 Local: +25.562317 -------------------------- Free energy: -547.802340 Extrapolated: -546.940625 Dipole-layer corrected work functions: 5.686917, 6.913168 eV Fermi level: -6.30004 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44012 0.53488 0 338 -6.36790 0.44228 0 339 -6.32999 0.38288 0 340 -6.28430 0.30716 1 337 -6.37585 0.45396 1 338 -6.35217 0.41829 1 339 -6.33416 0.38965 1 340 -6.28685 0.31138 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00199 0.02390 -0.35221 1 O -0.00005 0.00790 0.46433 2 O -0.45839 -0.00470 -0.65866 3 O 0.46112 -0.00330 -0.65891 4 O 0.00196 0.02166 -0.09141 5 O 0.01324 -0.05852 0.28263 6 O -0.02696 -0.00224 -0.03725 7 O 0.02852 -0.00185 -0.03371 8 O 0.01026 -0.36850 0.05544 9 O -0.00321 0.00614 -0.11458 10 O -0.04310 0.00233 0.00937 11 O 0.05125 -0.00713 0.00722 12 O -0.00338 -0.19071 0.15217 13 O 0.67339 -0.58220 -0.01909 14 O 0.00246 -0.01350 -0.35392 15 O -0.00007 -0.00335 0.49067 16 O -0.45423 0.00440 -0.66271 17 O 0.45536 0.00433 -0.66262 18 O -0.00246 0.00209 0.15594 19 O 0.00544 -0.01855 0.12847 20 O -0.03067 0.00347 -0.03914 21 O 0.03249 0.00169 -0.03883 22 O -0.03709 -0.23203 0.40251 23 O -0.01509 -0.04440 -1.63971 24 O -0.03362 0.00316 0.02263 25 O 0.02635 0.00440 0.01404 26 O -0.24615 0.21231 1.26180 27 O 0.84930 0.48471 0.07972 28 O -0.78767 0.46232 0.15063 29 O 0.00396 -0.03076 -0.40303 30 O 0.00104 0.00228 0.46727 31 O -0.45544 -0.00140 -0.66727 32 O 0.45433 -0.00109 -0.66678 33 O -0.00067 -0.01594 -0.09059 34 O 0.00405 -0.00581 0.56294 35 O -0.01317 -0.00178 -0.04993 36 O 0.01389 -0.00035 -0.04904 37 O 0.00100 -0.05136 0.02332 38 O 0.00010 0.02994 -0.03658 39 O -0.00997 0.02547 0.02259 40 O -0.00662 0.01119 0.02073 41 O 0.03706 -0.21786 0.07148 42 O 0.15911 -0.03224 -0.06219 43 O -0.13513 -0.03269 -0.04687 44 O 0.00019 -0.00463 1.41782 45 O 0.00009 0.00238 1.40364 46 O 0.00005 0.00083 1.41317 47 Ru 0.00052 -0.00338 1.64028 48 Ru -0.00288 0.01946 -2.37254 49 Ru -0.00059 -0.05140 0.39646 50 Ru -0.00179 0.01392 -0.39303 51 Ru -0.00987 0.02772 -0.11858 52 Ru -0.00104 0.02748 0.13229 53 Ru 0.00175 0.69012 0.18241 54 Ru -0.04353 -1.33640 -1.64655 55 Ru -0.00012 0.00333 1.65055 56 Ru -0.00069 -0.01454 -2.36116 57 Ru 0.00188 0.00414 0.34863 58 Ru -0.00758 0.13058 -0.30051 59 Ru -0.01214 0.11232 0.05508 60 Ru -0.00253 -0.04637 0.13041 61 Ti 0.13183 0.33808 0.99175 62 Ru 0.00047 0.00150 1.66875 63 Ru 0.00068 -0.00341 -2.36435 64 Ru -0.00362 0.02329 0.44788 65 Ru -0.01089 -0.11017 -0.30610 66 Ru 0.00230 0.01468 -0.15674 67 Ru -0.00103 0.02619 0.00972 68 Ru -0.00607 -0.51650 0.09292 69 O -0.00187 0.04470 -0.10261 70 O -0.30158 -0.02653 0.28807 71 O -0.00789 -0.12086 0.01011 72 O -0.64563 -0.59955 0.03519 73 Ti 0.00864 0.24232 0.01554 74 Ti -0.19090 1.93820 -1.07627 75 H 0.64406 -0.26812 0.89905 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 TiO 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 3.197672 -0.007967 20.169285 ( 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 -0.006680 0.068433 23.312466 ( 0.0000, 0.0000, 0.0000) 9 O 3.200341 0.008962 22.709906 ( 0.0000, 0.0000, 0.0000) 10 O 1.251767 1.553222 21.375845 ( 0.0000, 0.0000, 0.0000) 11 O 5.144149 1.552785 21.372666 ( 0.0000, 0.0000, 0.0000) 12 O -0.001212 0.015315 25.798730 ( 0.0000, 0.0000, 0.0000) 13 O 4.438244 1.533946 24.663748 ( 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 3.198785 3.113652 20.176811 ( 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 -0.008815 3.020500 23.322623 ( 0.0000, 0.0000, 0.0000) 23 O 3.200574 3.091711 22.660583 ( 0.0000, 0.0000, 0.0000) 24 O 1.240123 4.671980 21.426676 ( 0.0000, 0.0000, 0.0000) 25 O 5.155627 4.673142 21.424881 ( 0.0000, 0.0000, 0.0000) 26 O 0.001295 3.089402 25.848523 ( 0.0000, 0.0000, 0.0000) 27 O 4.447816 4.662544 24.606570 ( 0.0000, 0.0000, 0.0000) 28 O 1.940826 4.662215 24.602807 ( 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 3.197346 6.215808 20.180527 ( 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 -0.002883 6.214155 23.419019 ( 0.0000, 0.0000, 0.0000) 38 O 3.198069 6.216487 22.721843 ( 0.0000, 0.0000, 0.0000) 39 O 1.241266 7.761129 21.427029 ( 0.0000, 0.0000, 0.0000) 40 O 5.154564 7.759950 21.425508 ( 0.0000, 0.0000, 0.0000) 41 O -0.001109 6.205164 25.959205 ( 0.0000, 0.0000, 0.0000) 42 O 4.422037 7.778137 24.608122 ( 0.0000, 0.0000, 0.0000) 43 O 1.965274 7.779025 24.603323 ( 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 -0.000319 0.006025 21.414828 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198357 1.553466 21.450591 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194104 0.016938 24.867214 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006516 1.498439 24.578609 ( 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 -0.000613 3.105025 21.417583 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198584 4.655265 21.460862 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.198353 3.118033 24.883574 ( 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 0.000590 6.216691 21.447868 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198725 7.775217 21.458147 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.193685 6.196279 24.811560 ( 0.0000, 0.0000, 0.0000) 69 O 3.184373 6.196141 26.496793 ( 0.0000, 0.0000, 0.0000) 70 O 3.183511 3.117309 26.555550 ( 0.0000, 0.0000, 0.0000) 71 O 3.193814 -0.010765 26.550666 ( 0.0000, 0.0000, 0.0000) 72 O 1.949955 1.531361 24.646098 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002780 7.712425 24.866088 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.008316 4.784211 24.830420 ( 0.0000, 0.0000, 0.0000) 75 H 0.711300 3.074943 26.513726 ( 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 11:46:52 -1.58 +inf -547.380617 3 1 iter: 2 11:47:53 -2.22 -2.53 -554.410564 3 1 iter: 3 11:48:54 -2.56 -1.66 -547.335281 4 1 iter: 4 11:49:54 -3.04 -2.70 -547.455622 3 1 iter: 5 11:50:55 -3.38 -2.43 -547.302770 3 1 iter: 6 11:51:56 -3.31 -2.79 -547.279368 3 1 iter: 7 11:52:57 -3.81 -2.80 -547.257231 3 1 iter: 8 11:53:58 -3.82 -2.92 -547.268155 3 1 iter: 9 11:54:58 -4.41 -2.72 -547.236400 3 1 iter: 10 11:55:59 -4.54 -3.10 -547.233266 3 1 iter: 11 11:57:00 -4.30 -3.14 -547.246919 3 1 iter: 12 11:58:00 -4.37 -2.96 -547.232848 3 1 iter: 13 11:59:01 -4.58 -3.18 -547.232594 3 1 iter: 14 12:00:02 -4.77 -3.36 -547.226938 3 1 iter: 15 12:01:02 -5.30 -3.48 -547.228870 3 1 iter: 16 12:02:02 -4.97 -3.72 -547.229618 3 1 iter: 17 12:03:03 -5.47 -3.69 -547.228301 2 1 iter: 18 12:04:03 -5.98 -3.96 -547.228343 2 1 iter: 19 12:05:04 -6.34 -4.07 -547.228519 2 1 iter: 20 12:06:05 -6.34 -4.01 -547.227891 2 1 iter: 21 12:07:05 -6.35 -4.12 -547.228169 2 1 iter: 22 12:08:06 -6.71 -4.38 -547.227988 2 1 iter: 23 12:09:07 -7.04 -4.46 -547.228182 2 1 iter: 24 12:10:07 -7.25 -4.38 -547.227975 2 1 iter: 25 12:11:08 -7.39 -4.62 -547.228166 2 1 iter: 26 12:12:09 -7.66 -4.56 -547.227951 2 1 Converged after 26 iterations. Dipole moment: (-58.533346, -55.301523, -0.415108) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +449.966889 Potential: -614.776809 External: +0.000000 XC: -407.118271 Entropy (-ST): -1.720625 Local: +25.560552 -------------------------- Free energy: -548.088264 Extrapolated: -547.227951 Dipole-layer corrected work functions: 5.687252, 6.946654 eV Fermi level: -6.31695 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45407 0.53171 0 338 -6.38244 0.43873 0 339 -6.34537 0.38038 0 340 -6.30631 0.31561 1 337 -6.39145 0.45205 1 338 -6.37042 0.42038 1 339 -6.34950 0.38711 1 340 -6.30401 0.31180 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00171 0.02695 -0.35277 1 O -0.00009 0.01001 0.46981 2 O -0.45829 -0.00526 -0.65884 3 O 0.46115 -0.00394 -0.65899 4 O 0.00131 0.02181 -0.09467 5 O 0.01369 -0.04239 0.25091 6 O -0.03124 -0.00098 -0.03708 7 O 0.03263 -0.00090 -0.03356 8 O 0.01221 -0.52208 -0.18607 9 O -0.00232 0.02050 -0.02501 10 O -0.06738 0.00462 0.02915 11 O 0.06509 -0.00023 0.02636 12 O 0.00018 -0.28057 0.08258 13 O 0.34438 -0.41157 -0.11481 14 O 0.00237 -0.01453 -0.35350 15 O 0.00003 -0.00365 0.50033 16 O -0.45361 0.00554 -0.66334 17 O 0.45471 0.00543 -0.66325 18 O -0.00245 0.00178 0.14020 19 O 0.00456 -0.01488 0.10344 20 O -0.03354 0.00185 -0.04057 21 O 0.03522 0.00003 -0.04028 22 O -0.02308 -0.26461 0.17886 23 O -0.01349 -0.00872 -1.13638 24 O -0.04887 0.00357 0.03487 25 O 0.04266 0.00502 0.02804 26 O 0.05295 0.14751 0.82319 27 O 0.34887 0.26237 0.06215 28 O -0.35175 0.27374 0.07378 29 O 0.00400 -0.02629 -0.40514 30 O 0.00113 0.00051 0.47298 31 O -0.45457 -0.00195 -0.66903 32 O 0.45344 -0.00162 -0.66849 33 O -0.00152 -0.01295 -0.08464 34 O 0.00399 -0.00425 0.55913 35 O -0.01157 -0.00121 -0.05529 36 O 0.01256 0.00030 -0.05445 37 O 0.00011 0.01740 -0.02961 38 O 0.00053 0.01170 0.03304 39 O -0.00071 0.01569 0.01433 40 O -0.01064 0.00618 0.00985 41 O 0.02607 0.08965 0.14639 42 O 0.08859 -0.01479 -0.04495 43 O -0.05172 -0.01511 -0.01949 44 O 0.00014 -0.00419 1.41748 45 O 0.00005 0.00258 1.40014 46 O 0.00005 0.00033 1.41281 47 Ru 0.00055 -0.00505 1.64106 48 Ru -0.00296 0.02286 -2.37751 49 Ru -0.00049 -0.05785 0.38956 50 Ru -0.00208 0.01810 -0.37766 51 Ru -0.00585 -0.04956 -0.21243 52 Ru -0.00165 -0.13437 -0.06924 53 Ru -0.00618 0.19615 0.09099 54 Ru 0.00093 -0.28894 -0.54216 55 Ru -0.00009 0.00410 1.64999 56 Ru -0.00075 -0.01797 -2.36598 57 Ru 0.00177 0.00436 0.35043 58 Ru -0.00749 0.12346 -0.29518 59 Ru -0.00541 0.06124 0.09716 60 Ru -0.00521 0.11985 -0.03987 61 Ti 0.08480 0.27331 0.68908 62 Ru 0.00047 0.00252 1.66810 63 Ru 0.00075 -0.00330 -2.37354 64 Ru -0.00396 0.02720 0.44525 65 Ru -0.01152 -0.11718 -0.31179 66 Ru 0.00178 0.04094 -0.23334 67 Ru -0.00275 0.01397 -0.00934 68 Ru -0.03306 -0.12654 -0.00692 69 O 0.00813 0.05663 -0.00170 70 O -0.26622 -0.02609 0.33654 71 O -0.00425 -0.12898 0.10121 72 O -0.33163 -0.38630 -0.02356 73 Ti 0.00888 0.27902 0.15738 74 Ti -0.07915 0.90813 -0.64924 75 H 0.21189 -0.24349 0.43844 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 TiO 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 3.197716 -0.007306 20.166439 ( 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 -0.006327 0.053495 23.308216 ( 0.0000, 0.0000, 0.0000) 9 O 3.200266 0.009503 22.708638 ( 0.0000, 0.0000, 0.0000) 10 O 1.249866 1.553351 21.376620 ( 0.0000, 0.0000, 0.0000) 11 O 5.146040 1.552741 21.373360 ( 0.0000, 0.0000, 0.0000) 12 O -0.001226 0.007294 25.801643 ( 0.0000, 0.0000, 0.0000) 13 O 4.450576 1.520497 24.660811 ( 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 3.198711 3.113709 20.181149 ( 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 -0.009600 3.012654 23.329309 ( 0.0000, 0.0000, 0.0000) 23 O 3.200151 3.091246 22.623277 ( 0.0000, 0.0000, 0.0000) 24 O 1.238728 4.672084 21.427665 ( 0.0000, 0.0000, 0.0000) 25 O 5.156828 4.673290 21.425654 ( 0.0000, 0.0000, 0.0000) 26 O 0.000790 3.094216 25.875406 ( 0.0000, 0.0000, 0.0000) 27 O 4.461237 4.671769 24.608534 ( 0.0000, 0.0000, 0.0000) 28 O 1.927726 4.671580 24.605480 ( 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 3.197305 6.215397 20.177934 ( 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 -0.002875 6.214289 23.418446 ( 0.0000, 0.0000, 0.0000) 38 O 3.198084 6.216944 22.722446 ( 0.0000, 0.0000, 0.0000) 39 O 1.241189 7.761660 21.427517 ( 0.0000, 0.0000, 0.0000) 40 O 5.154267 7.760166 21.425876 ( 0.0000, 0.0000, 0.0000) 41 O -0.000257 6.206141 25.963219 ( 0.0000, 0.0000, 0.0000) 42 O 4.425133 7.777593 24.606664 ( 0.0000, 0.0000, 0.0000) 43 O 1.963225 7.778468 24.602580 ( 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 -0.000518 0.004963 21.408899 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198310 1.550318 21.449644 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193953 0.025699 24.870444 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.006723 1.483941 24.555977 ( 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 -0.000815 3.107181 21.420295 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198441 4.657948 21.460627 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.201179 3.126691 24.906217 ( 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 0.000648 6.217781 21.441213 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198651 7.775709 21.457968 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192828 6.190218 24.811864 ( 0.0000, 0.0000, 0.0000) 69 O 3.184563 6.197783 26.496224 ( 0.0000, 0.0000, 0.0000) 70 O 3.175254 3.116516 26.565429 ( 0.0000, 0.0000, 0.0000) 71 O 3.193666 -0.014621 26.553265 ( 0.0000, 0.0000, 0.0000) 72 O 1.938124 1.518410 24.645710 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002510 7.720657 24.870052 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.011351 4.817475 24.808413 ( 0.0000, 0.0000, 0.0000) 75 H 0.720585 3.067412 26.530034 ( 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 12:14:23 -1.59 +inf -547.982998 3 1 iter: 2 12:15:24 -1.70 -2.21 -588.380692 4 1 iter: 3 12:16:25 -2.01 -1.40 -547.626089 4 1 iter: 4 12:17:25 -2.57 -2.46 -547.471488 3 1 iter: 5 12:18:26 -3.26 -2.68 -547.415581 3 1 iter: 6 12:19:27 -3.53 -2.90 -547.404738 3 1 iter: 7 12:20:27 -3.72 -2.99 -547.395106 3 1 iter: 8 12:21:28 -4.00 -2.89 -547.402601 3 1 iter: 9 12:22:29 -3.94 -2.94 -547.395097 2 1 iter: 10 12:23:29 -4.04 -2.91 -547.384265 2 1 iter: 11 12:24:30 -4.35 -3.14 -547.381339 2 1 iter: 12 12:25:31 -4.51 -3.39 -547.383284 3 1 iter: 13 12:26:31 -4.86 -3.31 -547.379766 3 1 iter: 14 12:27:32 -4.75 -3.33 -547.387186 3 1 iter: 15 12:28:32 -5.34 -3.34 -547.382146 2 1 iter: 16 12:29:32 -5.26 -3.65 -547.382014 3 1 iter: 17 12:30:33 -5.15 -3.80 -547.383706 2 1 iter: 18 12:31:34 -5.51 -3.54 -547.382066 2 1 iter: 19 12:32:34 -5.82 -3.96 -547.381498 3 1 iter: 20 12:33:35 -6.26 -3.89 -547.382234 3 1 iter: 21 12:34:36 -6.11 -3.90 -547.381617 2 1 iter: 22 12:35:36 -6.24 -4.13 -547.381231 2 1 iter: 23 12:36:37 -6.56 -4.17 -547.381762 2 1 iter: 24 12:37:38 -6.66 -4.13 -547.381304 2 1 iter: 25 12:38:38 -6.67 -4.14 -547.380978 2 1 iter: 26 12:39:39 -6.95 -4.31 -547.381283 2 1 iter: 27 12:40:39 -7.17 -4.25 -547.381251 2 1 iter: 28 12:41:40 -7.27 -4.38 -547.381060 2 1 iter: 29 12:42:40 -7.21 -4.24 -547.381595 2 1 iter: 30 12:43:41 -7.51 -4.40 -547.381355 2 1 Converged after 30 iterations. Dipole moment: (-58.388873, -54.113111, -0.429914) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +450.764124 Potential: -615.486007 External: +0.000000 XC: -407.351379 Entropy (-ST): -1.715344 Local: +25.549579 -------------------------- Free energy: -548.239027 Extrapolated: -547.381355 Dipole-layer corrected work functions: 5.686802, 6.991124 eV Fermi level: -6.33896 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.46969 0.52471 0 338 -6.40030 0.43248 0 339 -6.36813 0.38160 0 340 -6.33288 0.32320 1 337 -6.41297 0.45134 1 338 -6.39123 0.41852 1 339 -6.37018 0.38494 1 340 -6.32713 0.31363 Gap: 0.034 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00151 0.03061 -0.35143 1 O -0.00011 0.01238 0.47639 2 O -0.45877 -0.00617 -0.65774 3 O 0.46170 -0.00493 -0.65781 4 O 0.00009 0.01914 -0.10316 5 O 0.01296 -0.03818 0.19652 6 O -0.03593 0.00196 -0.03359 7 O 0.03711 0.00188 -0.03022 8 O 0.00479 -0.50012 -0.23518 9 O -0.00257 0.02039 0.03508 10 O -0.08880 -0.00748 0.02983 11 O 0.07882 -0.00779 0.02729 12 O 0.00276 -0.24667 0.05200 13 O 0.04766 -0.16894 -0.12221 14 O 0.00231 -0.01275 -0.35164 15 O 0.00009 -0.00414 0.50932 16 O -0.45355 0.00705 -0.66270 17 O 0.45466 0.00691 -0.66257 18 O -0.00547 -0.00553 0.06819 19 O 0.00406 -0.01098 0.09574 20 O -0.03705 -0.00111 -0.03839 21 O 0.03858 -0.00296 -0.03818 22 O -0.00552 -0.23588 0.00354 23 O 0.00311 -0.00021 -0.65513 24 O -0.05990 0.00918 0.03685 25 O 0.05399 0.01009 0.03030 26 O 0.02155 0.11685 0.22659 27 O -0.07639 0.06412 -0.01866 28 O 0.09861 0.09006 -0.00272 29 O 0.00390 -0.02717 -0.40658 30 O 0.00118 -0.00112 0.47884 31 O -0.45422 -0.00239 -0.66966 32 O 0.45311 -0.00204 -0.66906 33 O -0.00295 -0.00653 -0.09539 34 O 0.00384 -0.00007 0.54100 35 O -0.00725 -0.00117 -0.05840 36 O 0.00839 0.00033 -0.05759 37 O 0.00098 0.06395 -0.12047 38 O 0.00003 -0.00017 0.08569 39 O 0.02700 0.00078 -0.02370 40 O -0.03267 -0.00318 -0.03007 41 O 0.01416 0.26230 0.12889 42 O -0.01059 -0.00710 -0.03093 43 O 0.04731 -0.00595 -0.00285 44 O 0.00010 -0.00403 1.42149 45 O 0.00005 0.00309 1.39899 46 O 0.00002 -0.00035 1.41657 47 Ru 0.00056 -0.00630 1.64191 48 Ru -0.00301 0.02801 -2.37815 49 Ru -0.00040 -0.06671 0.35769 50 Ru -0.00236 0.03043 -0.37076 51 Ru -0.00048 -0.08381 -0.20472 52 Ru -0.00182 -0.21861 -0.20574 53 Ru -0.00400 -0.19934 0.08016 54 Ru 0.04628 0.24541 0.22900 55 Ru -0.00007 0.00546 1.64995 56 Ru -0.00079 -0.02304 -2.36746 57 Ru 0.00172 0.00438 0.35032 58 Ru -0.00721 0.10749 -0.29680 59 Ru -0.00131 0.00280 0.10563 60 Ru -0.00584 0.21259 -0.15993 61 Ti 0.02940 0.20244 0.40416 62 Ru 0.00044 0.00291 1.66841 63 Ru 0.00079 -0.00332 -2.38249 64 Ru -0.00417 0.03433 0.42183 65 Ru -0.01143 -0.11756 -0.33225 66 Ru 0.00026 0.05631 -0.21374 67 Ru -0.00259 0.00690 0.01000 68 Ru -0.04550 0.20544 -0.00013 69 O 0.01330 0.06763 0.00917 70 O -0.23638 -0.01747 0.36844 71 O -0.00209 -0.13947 0.10538 72 O -0.01014 -0.14887 -0.04715 73 Ti 0.00453 0.30052 0.22954 74 Ti 0.04129 0.24498 -0.32294 75 H 0.14464 -0.21226 0.34991 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O Ti O O O O 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 3.197740 -0.006551 20.162686 ( 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 -0.006037 0.035352 23.301590 ( 0.0000, 0.0000, 0.0000) 9 O 3.200165 0.010173 22.708533 ( 0.0000, 0.0000, 0.0000) 10 O 1.246976 1.553219 21.377593 ( 0.0000, 0.0000, 0.0000) 11 O 5.148730 1.552504 21.374237 ( 0.0000, 0.0000, 0.0000) 12 O -0.001184 -0.001791 25.804442 ( 0.0000, 0.0000, 0.0000) 13 O 4.458602 1.509650 24.656949 ( 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 3.198546 3.113602 20.184825 ( 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 -0.010127 3.003627 23.333375 ( 0.0000, 0.0000, 0.0000) 23 O 3.200040 3.090881 22.588631 ( 0.0000, 0.0000, 0.0000) 24 O 1.236730 4.672352 21.428939 ( 0.0000, 0.0000, 0.0000) 25 O 5.158592 4.673598 21.426664 ( 0.0000, 0.0000, 0.0000) 26 O 0.001222 3.099530 25.896694 ( 0.0000, 0.0000, 0.0000) 27 O 4.467576 4.678381 24.609132 ( 0.0000, 0.0000, 0.0000) 28 O 1.922178 4.678778 24.606950 ( 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 3.197219 6.215044 20.174443 ( 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 -0.002844 6.215602 23.415467 ( 0.0000, 0.0000, 0.0000) 38 O 3.198087 6.217226 22.724484 ( 0.0000, 0.0000, 0.0000) 39 O 1.241763 7.761961 21.427192 ( 0.0000, 0.0000, 0.0000) 40 O 5.153367 7.760209 21.425355 ( 0.0000, 0.0000, 0.0000) 41 O 0.000515 6.211556 25.967814 ( 0.0000, 0.0000, 0.0000) 42 O 4.426557 7.777095 24.605186 ( 0.0000, 0.0000, 0.0000) 43 O 1.963094 7.777997 24.602053 ( 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 -0.000640 0.002795 21.401773 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198249 1.544322 21.445117 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.193849 0.026944 24.874337 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.005954 1.478256 24.546368 ( 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 -0.000967 3.108409 21.423856 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198249 4.663571 21.457390 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.203399 3.135701 24.927273 ( 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 0.000679 6.219517 21.433453 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198564 7.776150 21.458210 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191490 6.190776 24.812565 ( 0.0000, 0.0000, 0.0000) 69 O 3.184923 6.200112 26.495600 ( 0.0000, 0.0000, 0.0000) 70 O 3.165684 3.115733 26.578644 ( 0.0000, 0.0000, 0.0000) 71 O 3.193529 -0.019684 26.556438 ( 0.0000, 0.0000, 0.0000) 72 O 1.931180 1.508182 24.644671 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002288 7.731460 24.876745 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.012211 4.843015 24.788643 ( 0.0000, 0.0000, 0.0000) 75 H 0.728660 3.058863 26.546324 ( 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 12:45:55 -1.78 +inf -547.665703 3 1 iter: 2 12:46:56 -2.22 -2.46 -557.533379 3 1 iter: 3 12:47:57 -2.49 -1.60 -547.702632 4 1 iter: 4 12:48:58 -3.06 -2.51 -547.498531 4 1 iter: 5 12:49:58 -3.45 -2.84 -547.560399 3 1 iter: 6 12:50:59 -3.91 -2.61 -547.482455 3 1 iter: 7 12:51:59 -3.96 -3.00 -547.460913 3 1 iter: 8 12:53:00 -4.01 -3.11 -547.453882 2 1 iter: 9 12:54:00 -4.59 -3.03 -547.452481 3 1 iter: 10 12:55:01 -4.34 -3.30 -547.447377 2 1 iter: 11 12:56:01 -4.37 -3.45 -547.448556 3 1 iter: 12 12:57:02 -4.74 -3.36 -547.451897 3 1 iter: 13 12:58:02 -5.05 -3.31 -547.446163 3 1 iter: 14 12:59:03 -5.08 -3.37 -547.447649 3 1 iter: 15 13:00:03 -5.38 -3.82 -547.446602 3 1 iter: 16 13:01:04 -5.63 -3.85 -547.447820 2 1 iter: 17 13:02:04 -5.96 -3.88 -547.447440 2 1 iter: 18 13:03:05 -6.36 -4.05 -547.447736 2 1 iter: 19 13:04:05 -6.54 -4.00 -547.447177 2 1 iter: 20 13:05:06 -6.79 -4.23 -547.447463 2 1 iter: 21 13:06:07 -6.61 -4.27 -547.446760 2 1 iter: 22 13:07:07 -6.80 -4.17 -547.447872 2 1 iter: 23 13:08:08 -6.70 -4.10 -547.447012 2 1 iter: 24 13:09:08 -7.19 -4.29 -547.446981 2 1 iter: 25 13:10:09 -7.46 -4.48 -547.447141 2 1 Converged after 25 iterations. Dipole moment: (-58.431884, -51.861948, -0.438756) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +451.207129 Potential: -615.842004 External: +0.000000 XC: -407.488847 Entropy (-ST): -1.708637 Local: +25.530900 -------------------------- Free energy: -548.301459 Extrapolated: -547.447141 Dipole-layer corrected work functions: 5.686873, 7.018022 eV Fermi level: -6.35245 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.47345 0.51354 0 338 -6.40784 0.42336 0 339 -6.38410 0.38565 0 340 -6.34947 0.32837 1 337 -6.42742 0.45274 1 338 -6.40197 0.41422 1 339 -6.38283 0.38358 1 340 -6.34166 0.31537 Gap: 0.032 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00142 0.03315 -0.34912 1 O -0.00011 0.01422 0.48254 2 O -0.45897 -0.00704 -0.65726 3 O 0.46190 -0.00584 -0.65727 4 O -0.00142 0.00868 -0.09243 5 O 0.01234 -0.04490 0.13559 6 O -0.03932 0.00601 -0.02978 7 O 0.04032 0.00583 -0.02677 8 O 0.01609 -0.41151 -0.12390 9 O -0.00356 0.00456 0.05098 10 O -0.08981 -0.02728 0.01239 11 O 0.07895 -0.02432 0.00996 12 O 0.00633 -0.08308 0.09327 13 O -0.19024 0.03666 -0.07856 14 O 0.00229 -0.00978 -0.34957 15 O 0.00018 -0.00486 0.51556 16 O -0.45354 0.00828 -0.66245 17 O 0.45467 0.00808 -0.66227 18 O -0.00668 -0.01149 -0.06169 19 O 0.00410 -0.00946 0.10523 20 O -0.04016 -0.00503 -0.03532 21 O 0.04151 -0.00687 -0.03532 22 O -0.01328 -0.17889 -0.07215 23 O -0.02075 0.00097 -0.25386 24 O -0.06240 0.01570 0.02972 25 O 0.05684 0.01587 0.02177 26 O 0.09088 0.03786 -0.08907 27 O -0.30317 -0.11393 -0.01242 28 O 0.30042 -0.07840 -0.01186 29 O 0.00368 -0.03134 -0.40648 30 O 0.00116 -0.00195 0.48437 31 O -0.45387 -0.00248 -0.67054 32 O 0.45280 -0.00209 -0.66992 33 O -0.00438 0.00481 -0.10986 34 O 0.00367 0.00498 0.50356 35 O -0.00160 -0.00146 -0.06027 36 O 0.00273 -0.00001 -0.05957 37 O 0.00518 0.09829 -0.18124 38 O -0.00244 -0.00204 0.08995 39 O 0.06165 -0.01397 -0.07319 40 O -0.06182 -0.01377 -0.07899 41 O 0.00804 0.29092 0.04530 42 O -0.09573 0.00078 -0.01236 43 O 0.10399 0.00397 0.00483 44 O 0.00006 -0.00420 1.42617 45 O 0.00007 0.00356 1.39781 46 O -0.00003 -0.00072 1.42091 47 Ru 0.00053 -0.00673 1.64059 48 Ru -0.00306 0.03315 -2.37846 49 Ru -0.00036 -0.07554 0.30479 50 Ru -0.00247 0.04742 -0.37391 51 Ru 0.00090 -0.07605 -0.11204 52 Ru -0.00150 -0.18590 -0.23232 53 Ru 0.01380 -0.33676 0.03744 54 Ru 0.06306 0.38436 0.48877 55 Ru -0.00009 0.00672 1.64814 56 Ru -0.00084 -0.02830 -2.36911 57 Ru 0.00148 0.00422 0.34806 58 Ru -0.00662 0.08872 -0.30331 59 Ru -0.00190 -0.03353 0.09531 60 Ru -0.00398 0.19179 -0.18742 61 Ti -0.00443 0.11105 0.20156 62 Ru 0.00041 0.00276 1.66760 63 Ru 0.00082 -0.00326 -2.39192 64 Ru -0.00415 0.04229 0.37899 65 Ru -0.01080 -0.11341 -0.35991 66 Ru -0.00227 0.05803 -0.15539 67 Ru -0.00142 0.00176 0.03988 68 Ru -0.01970 0.33064 -0.02316 69 O 0.01721 0.07273 0.05006 70 O -0.25774 0.00153 0.37572 71 O 0.00197 -0.14680 0.11541 72 O 0.18768 0.00956 -0.04713 73 Ti -0.00417 0.28300 0.19732 74 Ti 0.06130 -0.12211 0.07542 75 H 0.02333 -0.16458 0.21905 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O Ti O O O O 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 3.197726 -0.006026 20.159080 ( 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 -0.005537 0.018864 23.296646 ( 0.0000, 0.0000, 0.0000) 9 O 3.200042 0.010533 22.709200 ( 0.0000, 0.0000, 0.0000) 10 O 1.243898 1.552607 21.378233 ( 0.0000, 0.0000, 0.0000) 11 O 5.151531 1.551886 21.374781 ( 0.0000, 0.0000, 0.0000) 12 O -0.001050 -0.007400 25.807843 ( 0.0000, 0.0000, 0.0000) 13 O 4.459636 1.504576 24.653816 ( 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 3.198338 3.113328 20.185398 ( 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 -0.010698 2.995871 23.334655 ( 0.0000, 0.0000, 0.0000) 23 O 3.199527 3.090630 22.565443 ( 0.0000, 0.0000, 0.0000) 24 O 1.234592 4.672790 21.430094 ( 0.0000, 0.0000, 0.0000) 25 O 5.160507 4.674058 21.427529 ( 0.0000, 0.0000, 0.0000) 26 O 0.003922 3.103005 25.908524 ( 0.0000, 0.0000, 0.0000) 27 O 4.466262 4.679937 24.609437 ( 0.0000, 0.0000, 0.0000) 28 O 1.923753 4.681265 24.607726 ( 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 3.197093 6.214966 20.170574 ( 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 -0.002720 6.217985 23.410611 ( 0.0000, 0.0000, 0.0000) 38 O 3.198035 6.217384 22.726999 ( 0.0000, 0.0000, 0.0000) 39 O 1.243230 7.761860 21.425605 ( 0.0000, 0.0000, 0.0000) 40 O 5.151726 7.759973 21.423570 ( 0.0000, 0.0000, 0.0000) 41 O 0.001085 6.218919 25.970687 ( 0.0000, 0.0000, 0.0000) 42 O 4.425570 7.776817 24.604182 ( 0.0000, 0.0000, 0.0000) 43 O 1.964799 7.777801 24.601806 ( 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 -0.000701 0.000493 21.396499 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198193 1.538307 21.439003 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194130 0.022541 24.877245 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.004553 1.479392 24.547622 ( 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 -0.001103 3.108489 21.427313 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.198089 4.669512 21.452684 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.204582 3.142371 24.942222 ( 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 0.000647 6.221418 21.426903 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198500 7.776433 21.459162 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190592 6.196262 24.812769 ( 0.0000, 0.0000, 0.0000) 69 O 3.185405 6.202643 26.495939 ( 0.0000, 0.0000, 0.0000) 70 O 3.155806 3.115389 26.592378 ( 0.0000, 0.0000, 0.0000) 71 O 3.193492 -0.025002 26.559912 ( 0.0000, 0.0000, 0.0000) 72 O 1.930465 1.502810 24.643433 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002274 7.742137 24.883372 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.011865 4.856260 24.779274 ( 0.0000, 0.0000, 0.0000) 75 H 0.732722 3.051481 26.558298 ( 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 13:12:21 -2.07 +inf -547.576611 4 1 iter: 2 13:13:22 -2.63 -2.64 -547.794998 4 1 iter: 3 13:14:22 -3.25 -2.39 -547.521323 4 1 iter: 4 13:15:23 -3.54 -2.87 -547.583331 3 1 iter: 5 13:16:23 -3.94 -2.56 -547.514833 3 1 iter: 6 13:17:25 -4.14 -2.93 -547.489690 3 1 iter: 7 13:18:26 -4.32 -3.41 -547.489623 3 1 iter: 8 13:19:26 -4.63 -3.45 -547.487492 3 1 iter: 9 13:20:27 -4.68 -3.38 -547.485616 3 1 iter: 10 13:21:27 -5.14 -3.41 -547.486946 3 1 iter: 11 13:22:28 -5.23 -3.60 -547.485826 3 1 iter: 12 13:23:28 -5.60 -3.73 -547.486475 3 1 iter: 13 13:24:29 -5.67 -3.77 -547.488644 2 1 iter: 14 13:25:30 -6.12 -3.70 -547.486838 2 1 iter: 15 13:26:30 -6.27 -4.06 -547.487460 2 1 iter: 16 13:27:30 -6.36 -4.05 -547.487187 2 1 iter: 17 13:28:31 -6.68 -4.34 -547.487061 2 1 iter: 18 13:29:31 -6.95 -4.29 -547.487431 2 1 iter: 19 13:30:32 -7.10 -4.31 -547.486961 2 1 iter: 20 13:31:32 -7.00 -4.45 -547.487319 2 1 iter: 21 13:32:33 -7.02 -4.49 -547.487151 2 1 iter: 22 13:33:33 -7.28 -4.84 -547.487074 2 1 iter: 23 13:34:33 -7.73 -4.80 -547.487154 2 1 Converged after 23 iterations. Dipole moment: (-58.676325, -49.412608, -0.443587) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +450.733813 Potential: -615.458721 External: +0.000000 XC: -407.434602 Entropy (-ST): -1.702332 Local: +25.523521 -------------------------- Free energy: -548.338321 Extrapolated: -547.487154 Dipole-layer corrected work functions: 5.685844, 7.031648 eV Fermi level: -6.35875 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.47334 0.50585 0 338 -6.40925 0.41576 0 339 -6.39304 0.38994 0 340 -6.35654 0.32966 1 337 -6.43523 0.45494 1 338 -6.40610 0.41082 1 339 -6.38825 0.38215 1 340 -6.34826 0.31588 Gap: 0.031 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00145 0.03530 -0.34633 1 O -0.00005 0.01575 0.48373 2 O -0.45941 -0.00755 -0.65563 3 O 0.46234 -0.00638 -0.65562 4 O -0.00225 -0.01244 -0.06355 5 O 0.01172 -0.05501 0.09298 6 O -0.04036 0.00877 -0.02711 7 O 0.04129 0.00855 -0.02450 8 O 0.02350 -0.16367 0.07277 9 O -0.00366 -0.01690 0.02607 10 O -0.06779 -0.04504 -0.00712 11 O 0.05698 -0.04139 -0.01045 12 O 0.00695 0.09168 0.15520 13 O -0.23844 0.09378 -0.01731 14 O 0.00233 -0.00782 -0.34758 15 O 0.00027 -0.00564 0.51495 16 O -0.45389 0.00900 -0.66077 17 O 0.45503 0.00878 -0.66056 18 O -0.00591 -0.00781 -0.14944 19 O 0.00458 -0.01114 0.12353 20 O -0.04102 -0.00773 -0.03302 21 O 0.04224 -0.00955 -0.03329 22 O -0.01580 -0.13272 -0.06171 23 O -0.01549 0.00173 0.01310 24 O -0.05212 0.01703 0.01679 25 O 0.04632 0.01689 0.00741 26 O 0.12567 0.02591 -0.19674 27 O -0.27826 -0.15903 0.00725 28 O 0.27581 -0.12957 -0.01867 29 O 0.00351 -0.03643 -0.40474 30 O 0.00116 -0.00244 0.48538 31 O -0.45404 -0.00239 -0.66961 32 O 0.45301 -0.00196 -0.66903 33 O -0.00341 0.02274 -0.10781 34 O 0.00346 0.00869 0.46286 35 O 0.00410 -0.00173 -0.06121 36 O -0.00299 -0.00032 -0.06072 37 O 0.00497 0.07289 -0.13994 38 O -0.00385 0.00033 0.05934 39 O 0.08018 -0.02177 -0.10649 40 O -0.07682 -0.01838 -0.10850 41 O 0.00626 0.21869 -0.02686 42 O -0.09518 0.00502 -0.00425 43 O 0.07890 0.01039 0.00158 44 O 0.00010 -0.00419 1.43400 45 O 0.00005 0.00355 1.40129 46 O -0.00004 -0.00075 1.42871 47 Ru 0.00051 -0.00614 1.64200 48 Ru -0.00310 0.03687 -2.37428 49 Ru -0.00059 -0.08419 0.25534 50 Ru -0.00245 0.06176 -0.37998 51 Ru 0.00130 -0.05726 -0.00694 52 Ru -0.00265 -0.07624 -0.17191 53 Ru 0.02111 -0.24261 0.04714 54 Ru 0.05095 0.27858 0.39366 55 Ru -0.00014 0.00734 1.64910 56 Ru -0.00084 -0.03246 -2.36622 57 Ru 0.00118 0.00429 0.34017 58 Ru -0.00598 0.07400 -0.31106 59 Ru -0.00445 -0.03598 0.07534 60 Ru -0.00333 0.09024 -0.13966 61 Ti -0.02646 0.04125 0.18697 62 Ru 0.00037 0.00220 1.66962 63 Ru 0.00076 -0.00294 -2.39412 64 Ru -0.00422 0.05008 0.33581 65 Ru -0.01007 -0.10699 -0.38280 66 Ru -0.00276 0.04604 -0.08591 67 Ru -0.00125 -0.00155 0.05400 68 Ru 0.00250 0.25391 0.00037 69 O 0.01773 0.07409 0.04418 70 O -0.17696 0.02015 0.29422 71 O 0.00279 -0.14527 0.07905 72 O 0.24711 0.09966 0.00292 73 Ti -0.00528 0.20895 0.05797 74 Ti 0.06285 -0.13457 0.24303 75 H -0.02727 -0.12480 0.15326 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O ORu 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 3.197665 -0.005963 20.155004 ( 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 -0.004618 0.003563 23.295186 ( 0.0000, 0.0000, 0.0000) 9 O 3.199867 0.010367 22.710085 ( 0.0000, 0.0000, 0.0000) 10 O 1.240149 1.551108 21.378500 ( 0.0000, 0.0000, 0.0000) 11 O 5.154838 1.550456 21.374897 ( 0.0000, 0.0000, 0.0000) 12 O -0.000804 -0.009172 25.814054 ( 0.0000, 0.0000, 0.0000) 13 O 4.455669 1.502452 24.651274 ( 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 3.198053 3.112970 20.182470 ( 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 -0.011470 2.987130 23.334657 ( 0.0000, 0.0000, 0.0000) 23 O 3.198880 3.090445 22.547865 ( 0.0000, 0.0000, 0.0000) 24 O 1.231865 4.673495 21.431297 ( 0.0000, 0.0000, 0.0000) 25 O 5.162932 4.674777 21.428298 ( 0.0000, 0.0000, 0.0000) 26 O 0.009394 3.106463 25.914992 ( 0.0000, 0.0000, 0.0000) 27 O 4.460065 4.677961 24.609942 ( 0.0000, 0.0000, 0.0000) 28 O 1.930121 4.680607 24.607951 ( 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 3.196929 6.215456 20.165257 ( 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 -0.002524 6.221194 23.404089 ( 0.0000, 0.0000, 0.0000) 38 O 3.197908 6.217542 22.730054 ( 0.0000, 0.0000, 0.0000) 39 O 1.246123 7.761308 21.421999 ( 0.0000, 0.0000, 0.0000) 40 O 5.148773 7.759394 21.419785 ( 0.0000, 0.0000, 0.0000) 41 O 0.001673 6.228769 25.972110 ( 0.0000, 0.0000, 0.0000) 42 O 4.422928 7.776695 24.603296 ( 0.0000, 0.0000, 0.0000) 43 O 1.967578 7.777868 24.601595 ( 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 -0.000726 -0.002412 21.392670 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.198088 1.532512 21.430972 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.194827 0.014842 24.880821 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.002511 1.484406 24.555332 ( 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 -0.001322 3.107836 21.431513 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197894 4.675563 21.446369 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.204943 3.148330 24.958294 ( 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 0.000563 6.223821 21.420261 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198425 7.776625 21.461103 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190033 6.205217 24.813283 ( 0.0000, 0.0000, 0.0000) 69 O 3.186148 6.206214 26.496851 ( 0.0000, 0.0000, 0.0000) 70 O 3.144672 3.115603 26.609088 ( 0.0000, 0.0000, 0.0000) 71 O 3.193513 -0.032262 26.563959 ( 0.0000, 0.0000, 0.0000) 72 O 1.934954 1.500846 24.642816 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002373 7.754658 24.889113 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.010323 4.865191 24.776756 ( 0.0000, 0.0000, 0.0000) 75 H 0.734746 3.043146 26.570348 ( 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 13:36:45 -1.99 +inf -548.036706 3 1 iter: 2 13:37:46 -1.68 -2.23 -589.857864 3 1 iter: 3 13:38:47 -2.07 -1.31 -550.567583 3 1 iter: 4 13:39:48 -2.17 -1.94 -547.689376 3 1 iter: 5 13:40:48 -3.00 -2.52 -547.594867 4 1 iter: 6 13:41:49 -3.62 -2.75 -547.556481 3 1 iter: 7 13:42:49 -3.67 -3.02 -547.528097 3 1 iter: 8 13:43:50 -4.20 -2.99 -547.559849 3 1 iter: 9 13:44:50 -4.20 -2.90 -547.530817 3 1 iter: 10 13:45:50 -4.35 -3.32 -547.530802 2 1 iter: 11 13:46:51 -4.71 -3.23 -547.524091 3 1 iter: 12 13:47:51 -4.93 -3.45 -547.524932 3 1 iter: 13 13:48:52 -5.03 -3.49 -547.523748 3 1 iter: 14 13:49:52 -4.95 -3.63 -547.522238 2 1 iter: 15 13:50:52 -5.23 -3.78 -547.522110 2 1 iter: 16 13:51:53 -5.52 -3.90 -547.531349 3 1 iter: 17 13:52:53 -5.41 -3.29 -547.521796 3 1 iter: 18 13:53:54 -6.06 -3.84 -547.522459 2 1 iter: 19 13:54:55 -6.12 -4.20 -547.522045 2 1 iter: 20 13:55:55 -6.25 -4.13 -547.522558 2 1 iter: 21 13:56:56 -6.49 -4.28 -547.522700 2 1 iter: 22 13:57:56 -6.74 -4.34 -547.522696 2 1 iter: 23 13:58:57 -7.04 -4.53 -547.522703 2 1 iter: 24 13:59:58 -7.34 -4.59 -547.522785 2 1 iter: 25 14:00:58 -7.36 -4.59 -547.522300 2 1 iter: 26 14:01:59 -7.27 -4.40 -547.522893 2 1 iter: 27 14:03:00 -7.75 -4.70 -547.522872 2 1 Converged after 27 iterations. Dipole moment: (-59.156398, -46.753120, -0.444366) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +449.628888 Potential: -614.566391 External: +0.000000 XC: -407.256375 Entropy (-ST): -1.695808 Local: +25.518910 -------------------------- Free energy: -548.370776 Extrapolated: -547.522872 Dipole-layer corrected work functions: 5.685550, 7.033718 eV Fermi level: -6.35963 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.46994 0.50056 0 338 -6.40628 0.40970 0 339 -6.39625 0.39369 0 340 -6.35679 0.32859 1 337 -6.43688 0.45604 1 338 -6.40569 0.40876 1 339 -6.38810 0.38045 1 340 -6.34861 0.31497 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00157 0.03757 -0.34340 1 O 0.00002 0.01732 0.48250 2 O -0.45883 -0.00797 -0.65590 3 O 0.46176 -0.00680 -0.65586 4 O -0.00245 -0.02851 -0.02889 5 O 0.01117 -0.06769 0.06866 6 O -0.03946 0.01008 -0.02711 7 O 0.04033 0.00981 -0.02507 8 O 0.03611 0.00092 0.20614 9 O -0.00356 -0.03706 -0.02679 10 O -0.02435 -0.05736 -0.02205 11 O 0.01561 -0.05597 -0.02606 12 O 0.00807 0.22562 0.21918 13 O -0.17305 0.10875 0.06605 14 O 0.00236 -0.00734 -0.34496 15 O 0.00034 -0.00627 0.51003 16 O -0.45319 0.00964 -0.66099 17 O 0.45432 0.00943 -0.66073 18 O -0.00403 0.00276 -0.17483 19 O 0.00532 -0.01477 0.14728 20 O -0.03937 -0.00947 -0.03366 21 O 0.04047 -0.01122 -0.03436 22 O 0.00491 -0.08787 -0.01516 23 O -0.01181 -0.00001 0.07869 24 O -0.02675 0.01249 -0.00028 25 O 0.02161 0.01242 -0.01038 26 O 0.12716 -0.00260 -0.20062 27 O -0.09883 -0.10627 0.04454 28 O 0.12412 -0.09632 -0.01967 29 O 0.00334 -0.04153 -0.40259 30 O 0.00115 -0.00293 0.48393 31 O -0.45329 -0.00232 -0.67060 32 O 0.45232 -0.00185 -0.67007 33 O -0.00035 0.02782 -0.06305 34 O 0.00323 0.01111 0.42135 35 O 0.01032 -0.00147 -0.06478 36 O -0.00927 -0.00013 -0.06466 37 O 0.00338 0.00463 -0.03593 38 O -0.00337 0.00185 0.00747 39 O 0.07191 -0.02044 -0.11419 40 O -0.06747 -0.01263 -0.10926 41 O -0.00134 0.11361 -0.09931 42 O -0.03381 0.01167 0.00322 43 O 0.00635 0.01743 -0.00169 44 O 0.00017 -0.00454 1.43902 45 O 0.00002 0.00333 1.40264 46 O -0.00002 -0.00012 1.43400 47 Ru 0.00048 -0.00531 1.63959 48 Ru -0.00316 0.03981 -2.37328 49 Ru -0.00092 -0.09606 0.20494 50 Ru -0.00231 0.07528 -0.38369 51 Ru 0.00030 -0.03115 0.10554 52 Ru -0.00441 0.07381 -0.04091 53 Ru 0.01969 0.00922 0.05150 54 Ru 0.02327 0.08874 0.15607 55 Ru -0.00019 0.00767 1.64595 56 Ru -0.00081 -0.03615 -2.36703 57 Ru 0.00084 0.00513 0.31561 58 Ru -0.00520 0.06006 -0.31889 59 Ru -0.00889 -0.02109 0.04847 60 Ru -0.00325 -0.05211 -0.03350 61 Ti -0.03090 -0.05247 0.15206 62 Ru 0.00030 0.00171 1.66766 63 Ru 0.00063 -0.00243 -2.39908 64 Ru -0.00429 0.06000 0.28696 65 Ru -0.00917 -0.09839 -0.40305 66 Ru -0.00194 0.01554 -0.00516 67 Ru -0.00131 -0.00864 0.04047 68 Ru 0.02230 0.02363 0.02099 69 O 0.01927 0.07709 0.03374 70 O -0.17058 0.03271 0.20741 71 O -0.00627 -0.10573 0.03553 72 O 0.20464 0.10399 0.06363 73 Ti -0.00618 0.12828 -0.12497 74 Ti 0.04811 -0.02508 0.26335 75 H -0.08029 -0.08350 0.08259 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O ORu 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 3.197577 -0.006491 20.151826 ( 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 -0.003279 -0.006453 23.298171 ( 0.0000, 0.0000, 0.0000) 9 O 3.199683 0.009510 22.710063 ( 0.0000, 0.0000, 0.0000) 10 O 1.237314 1.548991 21.378238 ( 0.0000, 0.0000, 0.0000) 11 O 5.157213 1.548405 21.374456 ( 0.0000, 0.0000, 0.0000) 12 O -0.000479 -0.005807 25.822453 ( 0.0000, 0.0000, 0.0000) 13 O 4.449723 1.503370 24.651057 ( 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 3.197790 3.112817 20.177195 ( 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 -0.011764 2.979780 23.334318 ( 0.0000, 0.0000, 0.0000) 23 O 3.198242 3.090328 22.538007 ( 0.0000, 0.0000, 0.0000) 24 O 1.229621 4.674185 21.432046 ( 0.0000, 0.0000, 0.0000) 25 O 5.164881 4.675475 21.428567 ( 0.0000, 0.0000, 0.0000) 26 O 0.015630 3.108550 25.915221 ( 0.0000, 0.0000, 0.0000) 27 O 4.454244 4.674688 24.611180 ( 0.0000, 0.0000, 0.0000) 28 O 1.936647 4.678355 24.607644 ( 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 3.196823 6.216299 20.160714 ( 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 -0.002335 6.223232 23.399327 ( 0.0000, 0.0000, 0.0000) 38 O 3.197765 6.217666 22.732132 ( 0.0000, 0.0000, 0.0000) 39 O 1.249367 7.760558 21.417424 ( 0.0000, 0.0000, 0.0000) 40 O 5.145578 7.758794 21.415205 ( 0.0000, 0.0000, 0.0000) 41 O 0.001992 6.237421 25.970989 ( 0.0000, 0.0000, 0.0000) 42 O 4.420675 7.776869 24.602804 ( 0.0000, 0.0000, 0.0000) 43 O 1.969404 7.778276 24.601440 ( 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 -0.000736 -0.004913 21.392413 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197928 1.530375 21.425123 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.195649 0.010296 24.884149 ( 0.0000, 0.0000, 0.0000) 54 Ru -0.000758 1.489535 24.563619 ( 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 3.106994 21.435165 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197701 4.678313 21.441742 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.204562 3.150915 24.971316 ( 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 0.000472 6.225623 21.415972 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198349 7.776552 21.463086 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190113 6.211190 24.814058 ( 0.0000, 0.0000, 0.0000) 69 O 3.187023 6.210083 26.498088 ( 0.0000, 0.0000, 0.0000) 70 O 3.133873 3.116393 26.624009 ( 0.0000, 0.0000, 0.0000) 71 O 3.193366 -0.038934 26.567222 ( 0.0000, 0.0000, 0.0000) 72 O 1.941923 1.501650 24.643739 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002566 7.765263 24.890143 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.008305 4.870241 24.780249 ( 0.0000, 0.0000, 0.0000) 75 H 0.734038 3.036164 26.579331 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:05:13 -2.16 +inf -549.123062 4 1 iter: 2 14:06:14 -1.12 -1.97 -684.838282 35 1 iter: 3 14:07:15 -1.63 -1.07 -561.007625 35 1 iter: 4 14:08:16 -1.63 -1.59 -547.866282 4 1 iter: 5 14:09:17 -2.39 -2.42 -547.814857 4 1 iter: 6 14:10:18 -2.90 -2.44 -547.667963 3 1 iter: 7 14:11:18 -2.71 -2.70 -547.776764 3 1 iter: 8 14:12:19 -3.39 -2.40 -547.568445 3 1 iter: 9 14:13:20 -3.62 -3.10 -547.551562 2 1 iter: 10 14:14:20 -3.95 -3.21 -547.546978 3 1 iter: 11 14:15:21 -4.12 -3.38 -547.550047 3 1 iter: 12 14:16:21 -4.37 -3.29 -547.551072 3 1 iter: 13 14:17:22 -4.68 -3.32 -547.545745 3 1 iter: 14 14:18:23 -4.91 -3.51 -547.545740 2 1 iter: 15 14:19:23 -4.87 -3.57 -547.547844 2 1 iter: 16 14:20:24 -4.74 -3.41 -547.542512 2 1 iter: 17 14:21:25 -5.22 -3.66 -547.542651 2 1 iter: 18 14:22:26 -5.58 -3.81 -547.543516 2 1 iter: 19 14:23:26 -5.91 -3.96 -547.542650 3 1 iter: 20 14:24:27 -5.92 -3.89 -547.542916 2 1 iter: 21 14:25:28 -6.03 -3.92 -547.543691 2 1 iter: 22 14:26:29 -6.29 -4.17 -547.543309 2 1 iter: 23 14:27:29 -6.36 -4.24 -547.543282 2 1 iter: 24 14:28:30 -6.30 -4.31 -547.544155 2 1 iter: 25 14:29:31 -6.74 -4.23 -547.543716 2 1 iter: 26 14:30:32 -6.90 -4.44 -547.543760 2 1 iter: 27 14:31:32 -7.16 -4.53 -547.543941 2 1 iter: 28 14:32:33 -7.41 -4.36 -547.543818 2 1 Converged after 28 iterations. Dipole moment: (-59.711173, -45.038174, -0.442136) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +448.413788 Potential: -613.582086 External: +0.000000 XC: -407.050534 Entropy (-ST): -1.692161 Local: +25.521095 -------------------------- Free energy: -548.389898 Extrapolated: -547.543818 Dipole-layer corrected work functions: 5.686068, 7.027472 eV Fermi level: -6.35677 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.46479 0.49768 0 338 -6.40208 0.40758 0 339 -6.39401 0.39470 0 340 -6.35294 0.32696 1 337 -6.43355 0.45536 1 338 -6.40227 0.40789 1 339 -6.38446 0.37919 1 340 -6.34452 0.31295 Gap: 0.030 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00174 0.03910 -0.34221 1 O 0.00009 0.01800 0.47929 2 O -0.45854 -0.00824 -0.65657 3 O 0.46148 -0.00705 -0.65654 4 O -0.00211 -0.03341 0.00340 5 O 0.01068 -0.07791 0.06834 6 O -0.03782 0.00932 -0.03011 7 O 0.03856 0.00897 -0.02859 8 O 0.01905 0.12658 0.29498 9 O -0.00252 -0.03612 -0.05859 10 O 0.01741 -0.05245 -0.02150 11 O -0.02172 -0.05606 -0.02525 12 O 0.00905 0.24453 0.20455 13 O -0.06201 0.10520 0.11715 14 O 0.00241 -0.00848 -0.34376 15 O 0.00039 -0.00658 0.50311 16 O -0.45281 0.01022 -0.66157 17 O 0.45394 0.01003 -0.66128 18 O -0.00276 0.01468 -0.13290 19 O 0.00554 -0.01920 0.17096 20 O -0.03635 -0.00907 -0.03751 21 O 0.03738 -0.01068 -0.03858 22 O 0.02722 -0.02959 0.01598 23 O -0.00828 0.00293 0.08966 24 O 0.00250 0.00347 -0.01441 25 O -0.00644 0.00244 -0.02037 26 O 0.12440 0.00651 -0.13051 27 O 0.08615 -0.03042 0.09001 28 O -0.04087 -0.02272 0.00287 29 O 0.00318 -0.04439 -0.40209 30 O 0.00112 -0.00290 0.48034 31 O -0.45319 -0.00243 -0.67170 32 O 0.45230 -0.00194 -0.67123 33 O 0.00307 0.01789 0.01311 34 O 0.00299 0.01064 0.38630 35 O 0.01509 -0.00109 -0.07077 36 O -0.01408 0.00017 -0.07101 37 O 0.00658 -0.03920 0.04139 38 O -0.00128 -0.00227 -0.02536 39 O 0.03546 -0.01040 -0.07888 40 O -0.03438 -0.00202 -0.07419 41 O -0.00324 0.06157 -0.11447 42 O 0.03789 0.02050 0.00930 43 O -0.05575 0.02315 0.00188 44 O 0.00024 -0.00552 1.43751 45 O -0.00002 0.00327 1.39927 46 O 0.00002 0.00095 1.43300 47 Ru 0.00045 -0.00518 1.63944 48 Ru -0.00323 0.04139 -2.38000 49 Ru -0.00123 -0.10732 0.17270 50 Ru -0.00190 0.08089 -0.37976 51 Ru -0.00020 -0.01811 0.14108 52 Ru -0.00621 0.12249 0.03816 53 Ru 0.01072 0.18506 0.04842 54 Ru 0.00675 -0.07331 -0.01765 55 Ru -0.00024 0.00798 1.64461 56 Ru -0.00077 -0.03847 -2.37552 57 Ru 0.00064 0.00708 0.27554 58 Ru -0.00454 0.05235 -0.32282 59 Ru -0.00990 -0.00366 0.01371 60 Ru -0.00397 -0.10150 0.02857 61 Ti -0.02977 -0.11736 0.16199 62 Ru 0.00024 0.00175 1.66745 63 Ru 0.00048 -0.00185 -2.40885 64 Ru -0.00429 0.06802 0.25123 65 Ru -0.00831 -0.08849 -0.41158 66 Ru -0.00046 -0.01210 0.04518 67 Ru -0.00143 -0.01840 0.00117 68 Ru 0.02807 -0.16188 0.03286 69 O 0.02186 0.07923 0.02196 70 O -0.16328 0.04067 0.14986 71 O -0.01478 -0.07543 0.02120 72 O 0.10314 0.08850 0.08462 73 Ti -0.00220 0.10749 -0.22164 74 Ti 0.02560 0.07576 0.19108 75 H -0.11621 -0.05840 0.03812 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O ORu 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 3.197462 -0.007574 20.149264 ( 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 -0.001890 -0.012413 23.306355 ( 0.0000, 0.0000, 0.0000) 9 O 3.199483 0.008141 22.709000 ( 0.0000, 0.0000, 0.0000) 10 O 1.235315 1.546213 21.377647 ( 0.0000, 0.0000, 0.0000) 11 O 5.158741 1.545602 21.373645 ( 0.0000, 0.0000, 0.0000) 12 O -0.000017 0.001574 25.833278 ( 0.0000, 0.0000, 0.0000) 13 O 4.443264 1.506601 24.653153 ( 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 3.197512 3.112996 20.170281 ( 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 -0.011399 2.973173 23.334021 ( 0.0000, 0.0000, 0.0000) 23 O 3.197533 3.090338 22.532176 ( 0.0000, 0.0000, 0.0000) 24 O 1.227830 4.674810 21.432381 ( 0.0000, 0.0000, 0.0000) 25 O 5.166352 4.676082 21.428403 ( 0.0000, 0.0000, 0.0000) 26 O 0.023282 3.110407 25.911895 ( 0.0000, 0.0000, 0.0000) 27 O 4.450622 4.671159 24.614032 ( 0.0000, 0.0000, 0.0000) 28 O 1.941772 4.675911 24.607436 ( 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 3.196800 6.217304 20.157389 ( 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 -0.002023 6.224255 23.396078 ( 0.0000, 0.0000, 0.0000) 38 O 3.197626 6.217677 22.733464 ( 0.0000, 0.0000, 0.0000) 39 O 1.252687 7.759741 21.412149 ( 0.0000, 0.0000, 0.0000) 40 O 5.142312 7.758270 21.409996 ( 0.0000, 0.0000, 0.0000) 41 O 0.002184 6.246365 25.967907 ( 0.0000, 0.0000, 0.0000) 42 O 4.419533 7.777470 24.602618 ( 0.0000, 0.0000, 0.0000) 43 O 1.969914 7.779112 24.601414 ( 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 -0.000741 -0.007467 21.394809 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197667 1.530638 21.420707 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.196514 0.009540 24.887743 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.000939 1.493548 24.571687 ( 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 -0.002098 3.106156 21.438460 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197454 4.678972 21.438187 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.203577 3.150569 24.985054 ( 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 0.000389 6.226882 21.413244 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198256 7.776081 21.464637 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.190686 6.213363 24.815236 ( 0.0000, 0.0000, 0.0000) 69 O 3.188217 6.214932 26.499684 ( 0.0000, 0.0000, 0.0000) 70 O 3.121516 3.117878 26.639590 ( 0.0000, 0.0000, 0.0000) 71 O 3.192938 -0.046013 26.570559 ( 0.0000, 0.0000, 0.0000) 72 O 1.950034 1.504356 24.646043 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002759 7.776503 24.886841 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.005985 4.874635 24.787367 ( 0.0000, 0.0000, 0.0000) 75 H 0.730941 3.029187 26.587422 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 14:34:45 -2.19 +inf -548.586972 3 1 iter: 2 14:35:46 -1.38 -2.05 -638.160000 36 1 iter: 3 14:36:47 -1.83 -1.16 -557.215020 33 1 iter: 4 14:37:48 -1.78 -1.65 -547.877367 4 1 iter: 5 14:38:49 -2.60 -2.39 -547.770691 4 1 iter: 6 14:39:49 -3.25 -2.49 -547.658041 3 1 iter: 7 14:40:50 -3.03 -2.75 -547.685373 3 1 iter: 8 14:41:50 -3.74 -2.54 -547.577255 3 1 iter: 9 14:42:51 -3.93 -3.19 -547.573310 3 1 iter: 10 14:43:51 -4.21 -3.13 -547.564329 3 1 iter: 11 14:44:51 -4.40 -3.43 -547.568596 2 1 iter: 12 14:45:52 -4.65 -3.29 -547.568565 3 1 iter: 13 14:46:52 -4.99 -3.36 -547.564637 3 1 iter: 14 14:47:53 -5.17 -3.50 -547.564378 2 1 iter: 15 14:48:53 -5.04 -3.59 -547.566221 2 1 iter: 16 14:49:54 -4.80 -3.44 -547.560995 2 1 iter: 17 14:50:54 -5.26 -3.57 -547.561139 2 1 iter: 18 14:51:55 -5.63 -3.78 -547.561629 2 1 iter: 19 14:52:56 -6.04 -3.85 -547.561170 2 1 iter: 20 14:53:56 -5.89 -3.84 -547.561518 2 1 iter: 21 14:54:57 -5.98 -3.92 -547.562549 2 1 iter: 22 14:55:57 -6.21 -4.12 -547.561901 2 1 iter: 23 14:56:58 -6.21 -4.24 -547.562100 2 1 iter: 24 14:57:58 -6.26 -4.43 -547.562721 2 1 iter: 25 14:59:03 -6.79 -4.30 -547.562416 2 1 iter: 26 15:00:03 -7.04 -4.44 -547.562477 2 1 iter: 27 15:01:04 -7.24 -4.48 -547.562545 2 1 iter: 28 15:02:04 -7.53 -4.44 -547.562108 2 1 Converged after 28 iterations. Dipole moment: (-60.380622, -44.064683, -0.438060) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +447.282741 Potential: -612.695046 External: +0.000000 XC: -406.835007 Entropy (-ST): -1.691228 Local: +25.530818 -------------------------- Free energy: -548.407722 Extrapolated: -547.562108 Dipole-layer corrected work functions: 5.687608, 7.016645 eV Fermi level: -6.35213 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45847 0.49556 0 338 -6.39739 0.40750 0 339 -6.38916 0.39435 0 340 -6.34736 0.32539 1 337 -6.42798 0.45402 1 338 -6.39714 0.40711 1 339 -6.37939 0.37849 1 340 -6.33833 0.31037 Gap: 0.029 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00189 0.04011 -0.34429 1 O 0.00014 0.01866 0.47469 2 O -0.45940 -0.00823 -0.65731 3 O 0.46234 -0.00700 -0.65728 4 O -0.00203 -0.02091 0.02459 5 O 0.01055 -0.08756 0.08764 6 O -0.03643 0.00727 -0.03583 7 O 0.03698 0.00676 -0.03489 8 O 0.00353 0.13642 0.27839 9 O -0.00119 -0.02066 -0.07515 10 O 0.03734 -0.04109 -0.01065 11 O -0.04018 -0.04635 -0.01244 12 O 0.00934 0.16855 0.14307 13 O 0.05403 0.08615 0.13852 14 O 0.00239 -0.01169 -0.34548 15 O 0.00041 -0.00672 0.49437 16 O -0.45346 0.01057 -0.66224 17 O 0.45457 0.01041 -0.66190 18 O -0.00291 0.01104 -0.07844 19 O 0.00525 -0.02500 0.18908 20 O -0.03296 -0.00690 -0.04443 21 O 0.03391 -0.00821 -0.04583 22 O 0.02355 -0.00634 0.01963 23 O -0.00653 0.02105 0.07654 24 O 0.02473 -0.00718 -0.02480 25 O -0.02959 -0.00919 -0.02381 26 O 0.11792 0.02233 -0.06168 27 O 0.20476 0.00815 0.11651 28 O -0.14696 0.03083 0.03864 29 O 0.00300 -0.04527 -0.40502 30 O 0.00105 -0.00300 0.47529 31 O -0.45432 -0.00268 -0.67278 32 O 0.45350 -0.00217 -0.67235 33 O 0.00480 -0.00363 0.06630 34 O 0.00271 0.00799 0.36180 35 O 0.01800 -0.00108 -0.07903 36 O -0.01699 0.00000 -0.07961 37 O 0.00789 -0.07005 0.07883 38 O 0.00247 -0.00704 -0.04043 39 O -0.00306 0.00259 -0.03404 40 O -0.00081 0.00913 -0.03678 41 O -0.00025 0.01825 -0.08307 42 O 0.07999 0.02776 0.01645 43 O -0.07608 0.02550 0.01290 44 O 0.00030 -0.00669 1.43515 45 O -0.00005 0.00331 1.39629 46 O 0.00008 0.00203 1.43127 47 Ru 0.00041 -0.00484 1.63827 48 Ru -0.00330 0.04259 -2.39252 49 Ru -0.00143 -0.11711 0.15376 50 Ru -0.00131 0.08122 -0.37066 51 Ru -0.00102 -0.00195 0.11731 52 Ru -0.00684 0.10282 0.07870 53 Ru -0.00130 0.23841 0.02953 54 Ru -0.00161 -0.14852 -0.11977 55 Ru -0.00026 0.00789 1.64152 56 Ru -0.00073 -0.04080 -2.38921 57 Ru 0.00048 0.00965 0.22470 58 Ru -0.00384 0.04822 -0.32554 59 Ru -0.00725 0.00402 -0.01752 60 Ru -0.00478 -0.09667 0.06533 61 Ti -0.03130 -0.12132 0.16003 62 Ru 0.00017 0.00190 1.66535 63 Ru 0.00035 -0.00076 -2.42175 64 Ru -0.00408 0.07359 0.22972 65 Ru -0.00751 -0.07672 -0.41171 66 Ru 0.00071 -0.03994 0.07492 67 Ru -0.00119 -0.02471 -0.04893 68 Ru 0.02347 -0.24292 0.01795 69 O 0.02288 0.08138 0.01637 70 O -0.13905 0.01266 0.02905 71 O -0.01433 -0.06547 0.01972 72 O -0.00525 0.07231 0.09036 73 Ti 0.00482 0.08818 -0.21656 74 Ti 0.00633 0.14764 0.08947 75 H -0.12360 -0.03969 0.01863 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197300 -0.009014 20.147245 ( 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 -0.000453 -0.015873 23.319920 ( 0.0000, 0.0000, 0.0000) 9 O 3.199262 0.006422 22.706483 ( 0.0000, 0.0000, 0.0000) 10 O 1.234042 1.542594 21.376896 ( 0.0000, 0.0000, 0.0000) 11 O 5.159463 1.541866 21.372647 ( 0.0000, 0.0000, 0.0000) 12 O 0.000649 0.012075 25.846790 ( 0.0000, 0.0000, 0.0000) 13 O 4.437608 1.512015 24.658083 ( 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 3.197164 3.113329 20.161686 ( 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 -0.010649 2.966393 23.333692 ( 0.0000, 0.0000, 0.0000) 23 O 3.196665 3.090931 22.528950 ( 0.0000, 0.0000, 0.0000) 24 O 1.226567 4.675261 21.432186 ( 0.0000, 0.0000, 0.0000) 25 O 5.167183 4.676469 21.427757 ( 0.0000, 0.0000, 0.0000) 26 O 0.033201 3.112620 25.905771 ( 0.0000, 0.0000, 0.0000) 27 O 4.450506 4.667284 24.619261 ( 0.0000, 0.0000, 0.0000) 28 O 1.944594 4.673733 24.608073 ( 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 3.196873 6.218156 20.155486 ( 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 -0.001546 6.223880 23.394309 ( 0.0000, 0.0000, 0.0000) 38 O 3.197554 6.217503 22.734052 ( 0.0000, 0.0000, 0.0000) 39 O 1.255902 7.758990 21.406225 ( 0.0000, 0.0000, 0.0000) 40 O 5.139064 7.757948 21.404032 ( 0.0000, 0.0000, 0.0000) 41 O 0.002375 6.255966 25.963282 ( 0.0000, 0.0000, 0.0000) 42 O 4.419877 7.778698 24.602845 ( 0.0000, 0.0000, 0.0000) 43 O 1.969097 7.780509 24.601756 ( 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 -0.000761 -0.010073 21.399409 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197264 1.532648 21.417665 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197315 0.012753 24.891678 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.002707 1.496042 24.578845 ( 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 -0.002676 3.105288 21.441352 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.197104 4.677943 21.435794 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.201798 3.147712 25.001565 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru 0.000320 6.227256 21.412093 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198139 7.775067 21.465018 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.191698 6.211212 24.816494 ( 0.0000, 0.0000, 0.0000) 69 O 3.189904 6.221513 26.501826 ( 0.0000, 0.0000, 0.0000) 70 O 3.106415 3.119446 26.655219 ( 0.0000, 0.0000, 0.0000) 71 O 3.192256 -0.054541 26.574490 ( 0.0000, 0.0000, 0.0000) 72 O 1.958378 1.508983 24.650153 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002829 7.789540 24.879473 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.003397 4.880552 24.797078 ( 0.0000, 0.0000, 0.0000) 75 H 0.725311 3.021475 26.595883 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:04:16 -2.12 +inf -547.814271 4 1 iter: 2 15:05:17 -2.30 -2.41 -560.102710 3 1 iter: 3 15:06:18 -2.51 -1.56 -547.864031 4 1 iter: 4 15:07:19 -3.02 -2.42 -547.635272 4 1 iter: 5 15:08:19 -3.52 -2.75 -547.594787 3 1 iter: 6 15:09:20 -3.95 -3.21 -547.586531 3 1 iter: 7 15:10:20 -4.37 -3.27 -547.582480 3 1 iter: 8 15:11:21 -4.44 -3.30 -547.582829 3 1 iter: 9 15:12:21 -4.66 -3.39 -547.580298 2 1 iter: 10 15:13:21 -4.83 -3.59 -547.577628 3 1 iter: 11 15:14:22 -5.04 -3.56 -547.586632 3 1 iter: 12 15:15:22 -5.14 -3.36 -547.579757 3 1 iter: 13 15:16:23 -5.45 -3.88 -547.578835 2 1 iter: 14 15:17:23 -5.81 -3.79 -547.579161 2 1 iter: 15 15:18:24 -6.17 -4.09 -547.579161 2 1 iter: 16 15:19:24 -6.33 -4.14 -547.578757 2 1 iter: 17 15:20:25 -6.47 -4.04 -547.580561 2 1 iter: 18 15:21:26 -6.43 -3.96 -547.579023 2 1 iter: 19 15:22:26 -6.56 -4.23 -547.578881 2 1 iter: 20 15:23:27 -6.78 -4.08 -547.579014 2 1 iter: 21 15:24:27 -6.82 -4.36 -547.579068 2 1 iter: 22 15:25:28 -6.83 -4.39 -547.579166 2 1 iter: 23 15:26:28 -7.02 -4.62 -547.579060 2 1 iter: 24 15:27:29 -6.89 -4.55 -547.580064 2 1 iter: 25 15:28:29 -7.21 -4.16 -547.579491 2 1 iter: 26 15:29:30 -7.55 -4.66 -547.579403 1 1 Converged after 26 iterations. Dipole moment: (-61.199300, -43.571271, -0.435690) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +446.224406 Potential: -611.867537 External: +0.000000 XC: -406.638033 Entropy (-ST): -1.691092 Local: +25.547307 -------------------------- Free energy: -548.424949 Extrapolated: -547.579403 Dipole-layer corrected work functions: 5.685695, 7.007542 eV Fermi level: -6.34662 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45323 0.49590 0 338 -6.39122 0.40645 0 339 -6.38363 0.39433 0 340 -6.33924 0.32104 1 337 -6.41958 0.44982 1 338 -6.39120 0.40643 1 339 -6.37438 0.37930 1 340 -6.33182 0.30872 Gap: 0.031 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00211 0.04102 -0.34213 1 O 0.00016 0.01952 0.47114 2 O -0.45884 -0.00788 -0.65536 3 O 0.46177 -0.00662 -0.65535 4 O -0.00203 0.00333 0.05016 5 O 0.01013 -0.09634 0.12399 6 O -0.03522 0.00410 -0.03976 7 O 0.03551 0.00336 -0.03943 8 O -0.00247 0.13893 0.11702 9 O 0.00115 0.01645 -0.07007 10 O 0.04155 -0.02214 0.00885 11 O -0.04340 -0.02649 0.01070 12 O 0.00868 0.06823 0.08474 13 O 0.18481 0.04928 0.13906 14 O 0.00242 -0.01756 -0.34331 15 O 0.00046 -0.00687 0.48755 16 O -0.45260 0.01057 -0.66027 17 O 0.45367 0.01038 -0.65990 18 O 0.00020 -0.00567 0.09087 19 O 0.00442 -0.03529 0.20890 20 O -0.02914 -0.00321 -0.04928 21 O 0.03001 -0.00409 -0.05103 22 O 0.01312 -0.02945 -0.00249 23 O -0.00641 0.02928 0.05264 24 O 0.03937 -0.02131 -0.02622 25 O -0.04752 -0.02295 -0.01993 26 O 0.07143 0.04404 0.03727 27 O 0.23441 0.02081 0.12267 28 O -0.16840 0.06401 0.06075 29 O 0.00293 -0.04494 -0.40346 30 O 0.00091 -0.00325 0.47167 31 O -0.45431 -0.00290 -0.67115 32 O 0.45354 -0.00239 -0.67076 33 O 0.00395 -0.02720 0.09024 34 O 0.00243 0.00271 0.34718 35 O 0.01959 -0.00157 -0.08371 36 O -0.01855 -0.00079 -0.08459 37 O 0.00480 -0.06633 0.08372 38 O 0.00719 -0.01520 -0.04000 39 O -0.04476 0.01052 0.02328 40 O 0.04186 0.01112 0.01957 41 O 0.01389 -0.01942 -0.02499 42 O 0.08447 0.02646 0.01813 43 O -0.05077 0.01595 0.02001 44 O 0.00033 -0.00772 1.44137 45 O -0.00007 0.00336 1.40263 46 O 0.00014 0.00292 1.43844 47 Ru 0.00037 -0.00385 1.64301 48 Ru -0.00341 0.04336 -2.38602 49 Ru -0.00154 -0.12546 0.15233 50 Ru -0.00058 0.07886 -0.34958 51 Ru -0.00169 0.00600 0.05365 52 Ru -0.00636 0.02282 0.08844 53 Ru -0.00588 0.15647 0.04220 54 Ru -0.00467 -0.13776 -0.11900 55 Ru -0.00026 0.00728 1.64390 56 Ru -0.00070 -0.04326 -2.38298 57 Ru 0.00033 0.01269 0.17233 58 Ru -0.00337 0.04859 -0.31924 59 Ru -0.00281 0.00446 -0.03625 60 Ru -0.00523 -0.04271 0.08123 61 Ti -0.02615 -0.07799 0.12050 62 Ru 0.00009 0.00189 1.66835 63 Ru 0.00022 0.00100 -2.41218 64 Ru -0.00365 0.07687 0.22759 65 Ru -0.00688 -0.06419 -0.39619 66 Ru 0.00063 -0.04907 0.07908 67 Ru -0.00063 -0.02292 -0.08815 68 Ru 0.01692 -0.20539 0.03351 69 O 0.01145 0.07741 -0.02573 70 O -0.11250 0.01562 0.02893 71 O -0.01385 -0.06281 -0.01496 72 O -0.14060 0.02404 0.06430 73 Ti 0.01005 0.10773 -0.10169 74 Ti -0.01316 0.16124 -0.02834 75 H -0.11457 -0.01443 0.01558 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O Ti O O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O 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 3.197145 -0.009885 20.146584 ( 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 0.000607 -0.016691 23.330811 ( 0.0000, 0.0000, 0.0000) 9 O 3.199126 0.005633 22.703492 ( 0.0000, 0.0000, 0.0000) 10 O 1.233669 1.539607 21.376609 ( 0.0000, 0.0000, 0.0000) 11 O 5.159388 1.538729 21.372224 ( 0.0000, 0.0000, 0.0000) 12 O 0.001289 0.020335 25.858221 ( 0.0000, 0.0000, 0.0000) 13 O 4.437304 1.516305 24.663916 ( 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 3.196925 3.113372 20.157834 ( 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 -0.009981 2.960296 23.333392 ( 0.0000, 0.0000, 0.0000) 23 O 3.195883 3.091869 22.526240 ( 0.0000, 0.0000, 0.0000) 24 O 1.226253 4.675184 21.431660 ( 0.0000, 0.0000, 0.0000) 25 O 5.167010 4.676324 21.427007 ( 0.0000, 0.0000, 0.0000) 26 O 0.041190 3.115225 25.902450 ( 0.0000, 0.0000, 0.0000) 27 O 4.454440 4.664900 24.625213 ( 0.0000, 0.0000, 0.0000) 28 O 1.943838 4.673441 24.609677 ( 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 3.196980 6.218235 20.155451 ( 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 -0.001136 6.222631 23.394267 ( 0.0000, 0.0000, 0.0000) 38 O 3.197642 6.217091 22.733910 ( 0.0000, 0.0000, 0.0000) 39 O 1.257413 7.758629 21.402428 ( 0.0000, 0.0000, 0.0000) 40 O 5.137491 7.757874 21.400150 ( 0.0000, 0.0000, 0.0000) 41 O 0.002865 6.262796 25.959847 ( 0.0000, 0.0000, 0.0000) 42 O 4.421505 7.780017 24.603268 ( 0.0000, 0.0000, 0.0000) 43 O 1.967846 7.781736 24.602347 ( 0.0000, 0.0000, 0.0000) 44 O 3.197700 0.000000 13.756832 ( 0.0000, 0.0000, 0.0000) 45 O 3.197700 3.108715 13.756832 ( 0.0000, 0.0000, 0.0000) 46 O 3.197700 6.217430 13.756832 ( 0.0000, 0.0000, 0.0000) 47 Ru 0.000000 0.000000 15.000000 ( 0.0000, 0.0000, 0.0000) 48 Ru 3.197700 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 49 Ru 3.197700 0.000000 18.197695 ( 0.0000, 0.0000, 0.0000) 50 Ru 0.000000 1.554357 18.197695 ( 0.0000, 0.0000, 0.0000) 51 Ru -0.000811 -0.011962 21.403157 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196860 1.533919 21.416725 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.197811 0.017176 24.895508 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.003979 1.495904 24.582129 ( 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 -0.003137 3.104750 21.442990 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196749 4.676923 21.435311 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.200129 3.144879 25.016383 ( 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 0.000277 6.226779 21.412241 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198041 7.773973 21.463714 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.192669 6.206618 24.818069 ( 0.0000, 0.0000, 0.0000) 69 O 3.191287 6.227754 26.502798 ( 0.0000, 0.0000, 0.0000) 70 O 3.093110 3.120941 26.668000 ( 0.0000, 0.0000, 0.0000) 71 O 3.191521 -0.062133 26.577103 ( 0.0000, 0.0000, 0.0000) 72 O 1.961424 1.512199 24.654090 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002688 7.801530 24.873204 ( 0.0000, 0.0000, 0.0000) 74 Ti -0.001821 4.888283 24.802921 ( 0.0000, 0.0000, 0.0000) 75 H 0.719884 3.015323 26.603354 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:31:42 -2.27 +inf -547.794237 3 1 iter: 2 15:32:43 -2.01 -2.38 -568.796511 3 1 iter: 3 15:33:44 -2.28 -1.47 -547.895750 4 1 iter: 4 15:34:44 -2.88 -2.47 -547.628208 3 1 iter: 5 15:35:45 -3.48 -2.96 -547.609823 3 1 iter: 6 15:36:46 -3.78 -3.16 -547.595839 3 1 iter: 7 15:37:46 -4.22 -3.23 -547.591153 3 1 iter: 8 15:38:47 -4.65 -3.40 -547.604285 3 1 iter: 9 15:39:47 -4.66 -3.17 -547.591311 3 1 iter: 10 15:40:48 -4.93 -3.41 -547.593668 2 1 iter: 11 15:41:49 -5.18 -3.52 -547.592081 2 1 iter: 12 15:42:49 -5.28 -3.72 -547.591108 3 1 iter: 13 15:43:50 -5.24 -3.66 -547.591904 3 1 iter: 14 15:44:50 -5.47 -3.84 -547.591501 3 1 iter: 15 15:45:51 -5.79 -4.04 -547.590607 2 1 iter: 16 15:46:51 -6.40 -3.97 -547.591591 2 1 iter: 17 15:47:51 -6.61 -4.15 -547.590829 2 1 iter: 18 15:48:52 -6.46 -4.08 -547.591111 2 1 iter: 19 15:49:52 -6.35 -4.35 -547.591326 2 1 iter: 20 15:50:53 -6.55 -4.33 -547.590940 2 1 iter: 21 15:51:53 -6.73 -4.35 -547.591221 2 1 iter: 22 15:52:54 -6.73 -4.62 -547.591498 2 1 iter: 23 15:53:54 -7.08 -4.49 -547.591009 2 1 iter: 24 15:54:55 -7.22 -4.50 -547.591319 2 1 iter: 25 15:55:56 -7.44 -4.74 -547.591369 2 1 Converged after 25 iterations. Dipole moment: (-61.842150, -43.435366, -0.433436) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.816063 Potential: -611.554214 External: +0.000000 XC: -406.567169 Entropy (-ST): -1.691994 Local: +25.559947 -------------------------- Free energy: -548.437366 Extrapolated: -547.591369 Dipole-layer corrected work functions: 5.685794, 7.000802 eV Fermi level: -6.34330 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44959 0.49550 0 338 -6.38737 0.40562 0 339 -6.37991 0.39369 0 340 -6.33402 0.31788 1 337 -6.41463 0.44742 1 338 -6.38724 0.40541 1 339 -6.37110 0.37937 1 340 -6.32769 0.30738 Gap: 0.033 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00219 0.04131 -0.34153 1 O 0.00016 0.01928 0.46995 2 O -0.45857 -0.00760 -0.65582 3 O 0.46149 -0.00632 -0.65582 4 O -0.00216 0.01557 0.05908 5 O 0.00985 -0.10276 0.15129 6 O -0.03506 0.00247 -0.04167 7 O 0.03511 0.00153 -0.04184 8 O -0.00507 0.06709 -0.01520 9 O 0.00238 0.04039 -0.05281 10 O 0.03146 -0.00899 0.02362 11 O -0.03217 -0.01289 0.02785 12 O 0.01052 0.00831 -0.01198 13 O 0.18801 0.02080 0.14685 14 O 0.00235 -0.02273 -0.34294 15 O 0.00045 -0.00669 0.48517 16 O -0.45211 0.01065 -0.66067 17 O 0.45314 0.01046 -0.66026 18 O 0.00325 -0.00774 0.17369 19 O 0.00362 -0.04500 0.22091 20 O -0.02703 -0.00124 -0.05166 21 O 0.02781 -0.00174 -0.05358 22 O 0.01521 -0.05936 -0.04019 23 O -0.00757 0.02732 0.06142 24 O 0.03616 -0.02715 -0.01798 25 O -0.04677 -0.02837 -0.01133 26 O -0.02230 0.04409 0.07657 27 O 0.16706 -0.01249 0.14795 28 O -0.08273 0.04843 0.05959 29 O 0.00286 -0.04382 -0.40352 30 O 0.00078 -0.00286 0.47020 31 O -0.45443 -0.00319 -0.67172 32 O 0.45369 -0.00269 -0.67134 33 O 0.00202 -0.03705 0.07625 34 O 0.00219 -0.00271 0.34495 35 O 0.01971 -0.00226 -0.08538 36 O -0.01864 -0.00178 -0.08648 37 O 0.00055 -0.03352 0.04365 38 O 0.01095 -0.01486 -0.02114 39 O -0.07577 0.00860 0.06556 40 O 0.08011 0.00704 0.06598 41 O 0.01690 0.02704 0.02614 42 O 0.05416 0.02201 0.01904 43 O -0.00462 0.00403 0.02642 44 O 0.00035 -0.00880 1.44031 45 O -0.00008 0.00380 1.40215 46 O 0.00019 0.00346 1.43809 47 Ru 0.00034 -0.00367 1.64326 48 Ru -0.00348 0.04340 -2.38882 49 Ru -0.00159 -0.12825 0.15024 50 Ru 0.00001 0.07593 -0.33393 51 Ru -0.00217 0.01532 -0.01015 52 Ru -0.00444 -0.02682 0.07567 53 Ru 0.00224 0.01600 -0.00181 54 Ru -0.00477 -0.04072 -0.04114 55 Ru -0.00024 0.00702 1.64224 56 Ru -0.00070 -0.04451 -2.38601 57 Ru 0.00046 0.01511 0.14422 58 Ru -0.00300 0.05269 -0.31434 59 Ru 0.00037 -0.00701 -0.04345 60 Ru -0.00467 -0.00490 0.07161 61 Ti -0.01619 -0.02217 0.11603 62 Ru 0.00004 0.00223 1.66681 63 Ru 0.00014 0.00233 -2.41268 64 Ru -0.00318 0.07569 0.22726 65 Ru -0.00641 -0.05669 -0.38354 66 Ru -0.00098 -0.04605 0.06566 67 Ru 0.00087 -0.02054 -0.08931 68 Ru 0.01429 -0.09412 -0.00504 69 O -0.00565 0.07548 -0.02048 70 O -0.14145 0.05423 0.09162 71 O -0.00820 -0.03495 -0.01046 72 O -0.16738 -0.00107 0.04194 73 Ti 0.00996 0.11413 0.02379 74 Ti -0.02190 0.11202 -0.07660 75 H -0.08789 0.00398 0.03235 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196835 -0.010981 20.145574 ( 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 0.002530 -0.021657 23.347344 ( 0.0000, 0.0000, 0.0000) 9 O 3.198905 0.005167 22.697743 ( 0.0000, 0.0000, 0.0000) 10 O 1.232621 1.534200 21.376746 ( 0.0000, 0.0000, 0.0000) 11 O 5.159595 1.533001 21.372187 ( 0.0000, 0.0000, 0.0000) 12 O 0.002631 0.033359 25.877772 ( 0.0000, 0.0000, 0.0000) 13 O 4.439758 1.522360 24.675890 ( 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 3.196552 3.113295 20.154570 ( 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 -0.008675 2.946416 23.332271 ( 0.0000, 0.0000, 0.0000) 23 O 3.194274 3.093779 22.517002 ( 0.0000, 0.0000, 0.0000) 24 O 1.225648 4.674695 21.430862 ( 0.0000, 0.0000, 0.0000) 25 O 5.166511 4.675709 21.425825 ( 0.0000, 0.0000, 0.0000) 26 O 0.054097 3.121292 25.901379 ( 0.0000, 0.0000, 0.0000) 27 O 4.462881 4.660469 24.638443 ( 0.0000, 0.0000, 0.0000) 28 O 1.942602 4.674004 24.613517 ( 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 3.197141 6.217760 20.155252 ( 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 -0.000448 6.220922 23.393200 ( 0.0000, 0.0000, 0.0000) 38 O 3.197992 6.216237 22.734132 ( 0.0000, 0.0000, 0.0000) 39 O 1.258937 7.758032 21.396815 ( 0.0000, 0.0000, 0.0000) 40 O 5.136005 7.757708 21.394441 ( 0.0000, 0.0000, 0.0000) 41 O 0.004137 6.277456 25.955403 ( 0.0000, 0.0000, 0.0000) 42 O 4.424528 7.782514 24.604050 ( 0.0000, 0.0000, 0.0000) 43 O 1.966507 7.783730 24.603763 ( 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 -0.000957 -0.015398 21.407709 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196097 1.534110 21.414798 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.198953 0.022732 24.902272 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006406 1.495934 24.587676 ( 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 -0.003948 3.103592 21.445955 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196028 4.676576 21.434451 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.197405 3.141944 25.048203 ( 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 0.000152 6.225761 21.411800 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197890 7.771856 21.460467 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.194412 6.199651 24.820259 ( 0.0000, 0.0000, 0.0000) 69 O 3.193487 6.240433 26.504399 ( 0.0000, 0.0000, 0.0000) 70 O 3.064868 3.124987 26.696036 ( 0.0000, 0.0000, 0.0000) 71 O 3.190187 -0.076827 26.582396 ( 0.0000, 0.0000, 0.0000) 72 O 1.963846 1.516181 24.661216 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.002304 7.826733 24.865454 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000512 4.906818 24.809234 ( 0.0000, 0.0000, 0.0000) 75 H 0.710567 3.003054 26.620289 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 15:58:08 -1.72 +inf -548.021704 3 1 iter: 2 15:59:09 -1.67 -2.24 -588.666160 3 1 iter: 3 16:00:10 -2.09 -1.31 -550.691447 3 1 iter: 4 16:01:10 -2.17 -1.93 -547.817677 3 1 iter: 5 16:02:11 -2.99 -2.44 -547.708158 4 1 iter: 6 16:03:11 -3.61 -2.65 -547.652971 3 1 iter: 7 16:04:12 -3.51 -2.91 -547.613700 3 1 iter: 8 16:05:12 -4.13 -2.88 -547.629105 3 1 iter: 9 16:06:13 -4.06 -2.99 -547.606816 2 1 iter: 10 16:07:13 -4.20 -3.13 -547.611943 3 1 iter: 11 16:08:14 -4.54 -3.22 -547.607123 3 1 iter: 12 16:09:14 -4.70 -3.35 -547.607936 3 1 iter: 13 16:10:15 -4.62 -3.38 -547.604239 3 1 iter: 14 16:11:15 -4.88 -3.68 -547.606734 3 1 iter: 15 16:12:16 -5.05 -3.80 -547.604478 3 1 iter: 16 16:13:17 -5.54 -3.62 -547.608146 2 1 iter: 17 16:14:17 -5.67 -3.60 -547.604431 2 1 iter: 18 16:15:18 -5.80 -3.71 -547.606017 2 1 iter: 19 16:16:18 -6.01 -4.02 -547.605031 3 1 iter: 20 16:17:19 -5.92 -4.07 -547.605433 2 1 iter: 21 16:18:19 -6.12 -4.19 -547.605783 2 1 iter: 22 16:19:20 -6.21 -4.35 -547.605996 2 1 iter: 23 16:20:20 -6.68 -4.36 -547.605109 2 1 iter: 24 16:21:21 -6.61 -4.09 -547.606136 2 1 iter: 25 16:22:23 -6.93 -4.35 -547.605630 2 1 iter: 26 16:23:23 -6.99 -4.57 -547.605761 2 1 iter: 27 16:24:24 -7.19 -4.76 -547.605942 2 1 iter: 28 16:25:25 -7.33 -4.62 -547.605759 2 1 iter: 29 16:26:25 -7.53 -5.10 -547.605699 2 1 Converged after 29 iterations. Dipole moment: (-62.912460, -42.577534, -0.432536) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.213242 Potential: -611.094090 External: +0.000000 XC: -406.450794 Entropy (-ST): -1.692400 Local: +25.572143 -------------------------- Free energy: -548.451898 Extrapolated: -547.605699 Dipole-layer corrected work functions: 5.685724, 6.998000 eV Fermi level: -6.34186 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44655 0.49345 0 338 -6.38659 0.40666 0 339 -6.37624 0.39007 0 340 -6.32885 0.31168 1 337 -6.41131 0.44464 1 338 -6.38461 0.40352 1 339 -6.36855 0.37755 1 340 -6.32457 0.30459 Gap: 0.035 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00230 0.04172 -0.34115 1 O 0.00017 0.01874 0.46953 2 O -0.45856 -0.00724 -0.65539 3 O 0.46141 -0.00597 -0.65537 4 O -0.00226 0.02229 0.05933 5 O 0.00902 -0.11427 0.17923 6 O -0.03671 0.00190 -0.04347 7 O 0.03633 0.00074 -0.04461 8 O -0.02300 0.00534 -0.23004 9 O 0.00413 0.06160 -0.03134 10 O 0.02605 0.01180 0.03665 11 O -0.02477 0.01220 0.04769 12 O 0.01597 -0.03169 -0.09351 13 O 0.11741 -0.03933 0.19541 14 O 0.00219 -0.03124 -0.34326 15 O 0.00036 -0.00662 0.48417 16 O -0.45163 0.01092 -0.66023 17 O 0.45260 0.01072 -0.65976 18 O 0.00604 -0.00916 0.20248 19 O 0.00200 -0.06444 0.24303 20 O -0.02524 -0.00035 -0.05453 21 O 0.02578 -0.00018 -0.05666 22 O 0.03004 -0.05897 -0.09455 23 O -0.00558 0.01069 0.10573 24 O 0.02599 -0.03053 -0.00693 25 O -0.03855 -0.03214 0.00112 26 O -0.03256 -0.00196 0.07988 27 O 0.03143 -0.07327 0.17758 28 O 0.08260 0.00459 0.05186 29 O 0.00259 -0.04262 -0.40428 30 O 0.00055 -0.00176 0.46865 31 O -0.45489 -0.00363 -0.67160 32 O 0.45425 -0.00315 -0.67125 33 O -0.00077 -0.04224 0.04313 34 O 0.00149 -0.01291 0.33510 35 O 0.01990 -0.00354 -0.08802 36 O -0.01887 -0.00367 -0.08962 37 O -0.00747 0.00855 -0.03124 38 O 0.01919 -0.00704 0.01651 39 O -0.12399 0.00368 0.12890 40 O 0.12812 0.00084 0.13523 41 O 0.02407 0.10742 0.09461 42 O 0.00129 0.01302 0.01023 43 O 0.05993 -0.01135 0.02386 44 O 0.00036 -0.01039 1.44000 45 O -0.00007 0.00456 1.40234 46 O 0.00027 0.00406 1.43927 47 Ru 0.00028 -0.00349 1.64552 48 Ru -0.00352 0.04351 -2.39184 49 Ru -0.00175 -0.13176 0.13396 50 Ru 0.00098 0.07461 -0.31303 51 Ru -0.00096 0.02823 -0.09005 52 Ru -0.00060 -0.05133 0.06669 53 Ru 0.01462 -0.17472 -0.04302 54 Ru -0.00799 0.14396 0.08423 55 Ru -0.00023 0.00674 1.64117 56 Ru -0.00069 -0.04701 -2.38980 57 Ru 0.00109 0.01994 0.11501 58 Ru -0.00208 0.05952 -0.30902 59 Ru 0.00465 -0.02727 -0.05719 60 Ru -0.00338 0.01968 0.05705 61 Ti -0.00323 0.07449 0.04520 62 Ru -0.00006 0.00294 1.66598 63 Ru -0.00004 0.00490 -2.41324 64 Ru -0.00231 0.07211 0.21472 65 Ru -0.00524 -0.04584 -0.36913 66 Ru -0.00317 -0.04138 0.05006 67 Ru 0.00504 -0.01731 -0.05919 68 Ru 0.01759 0.06857 -0.04014 69 O -0.01127 0.09528 -0.05005 70 O -0.06306 -0.01351 0.08950 71 O 0.01413 -0.01779 -0.02809 72 O -0.13205 -0.01449 0.03930 73 Ti 0.01771 0.15261 0.17791 74 Ti -0.02690 -0.02185 -0.07571 75 H -0.08374 0.04953 -0.01583 System changes: positions Initializing position-dependent things. Density initialized from wave functions O O Ti O O O H Ru Ti O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196698 -0.011004 20.146345 ( 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 0.002739 -0.022427 23.349563 ( 0.0000, 0.0000, 0.0000) 9 O 3.198904 0.005977 22.695150 ( 0.0000, 0.0000, 0.0000) 10 O 1.232901 1.532623 21.377353 ( 0.0000, 0.0000, 0.0000) 11 O 5.159074 1.531315 21.372920 ( 0.0000, 0.0000, 0.0000) 12 O 0.003326 0.037308 25.882833 ( 0.0000, 0.0000, 0.0000) 13 O 4.443059 1.523649 24.683221 ( 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 3.196528 3.113138 20.156792 ( 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 -0.007729 2.941213 23.330617 ( 0.0000, 0.0000, 0.0000) 23 O 3.193677 3.094607 22.515739 ( 0.0000, 0.0000, 0.0000) 24 O 1.226011 4.674006 21.430401 ( 0.0000, 0.0000, 0.0000) 25 O 5.165589 4.674949 21.425391 ( 0.0000, 0.0000, 0.0000) 26 O 0.057911 3.123248 25.902509 ( 0.0000, 0.0000, 0.0000) 27 O 4.467158 4.658205 24.645755 ( 0.0000, 0.0000, 0.0000) 28 O 1.942586 4.674591 24.615747 ( 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 3.197197 6.216890 20.156192 ( 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 -0.000333 6.220197 23.392783 ( 0.0000, 0.0000, 0.0000) 38 O 3.198424 6.215835 22.734264 ( 0.0000, 0.0000, 0.0000) 39 O 1.257326 7.757947 21.397147 ( 0.0000, 0.0000, 0.0000) 40 O 5.137659 7.757721 21.394830 ( 0.0000, 0.0000, 0.0000) 41 O 0.004948 6.283451 25.955327 ( 0.0000, 0.0000, 0.0000) 42 O 4.425885 7.783579 24.604494 ( 0.0000, 0.0000, 0.0000) 43 O 1.966701 7.784236 24.604608 ( 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 -0.001023 -0.015970 21.408030 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195829 1.533715 21.415718 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.199506 0.022806 24.903891 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006974 1.497229 24.589623 ( 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 -0.004145 3.102873 21.445836 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195735 4.676404 21.435482 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.196441 3.141897 25.059322 ( 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 0.000069 6.224606 21.412764 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.197921 7.770849 21.458280 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.195309 6.197430 24.820474 ( 0.0000, 0.0000, 0.0000) 69 O 3.194068 6.246132 26.503983 ( 0.0000, 0.0000, 0.0000) 70 O 3.054922 3.125903 26.705950 ( 0.0000, 0.0000, 0.0000) 71 O 3.189956 -0.081875 26.583509 ( 0.0000, 0.0000, 0.0000) 72 O 1.962014 1.517195 24.664372 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.001863 7.837236 24.865159 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000721 4.913247 24.809834 ( 0.0000, 0.0000, 0.0000) 75 H 0.706115 2.999976 26.625427 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:28:38 -2.62 +inf -547.625974 3 1 iter: 2 16:29:38 -3.24 -3.04 -548.264416 2 1 iter: 3 16:30:39 -3.55 -2.16 -547.628938 3 1 iter: 4 16:31:40 -4.27 -3.23 -547.620534 3 1 iter: 5 16:32:40 -4.65 -3.29 -547.622372 3 1 iter: 6 16:33:41 -4.85 -3.32 -547.612904 3 1 iter: 7 16:34:41 -4.97 -3.59 -547.610811 2 1 iter: 8 16:35:42 -5.21 -3.54 -547.618974 3 1 iter: 9 16:36:42 -5.21 -3.43 -547.612229 2 1 iter: 10 16:37:43 -5.34 -3.48 -547.613248 2 1 iter: 11 16:38:44 -5.54 -4.12 -547.613768 2 1 iter: 12 16:39:44 -6.00 -4.12 -547.612934 2 1 iter: 13 16:40:45 -6.31 -4.10 -547.613437 2 1 iter: 14 16:41:46 -6.41 -4.39 -547.613773 2 1 iter: 15 16:42:47 -6.89 -4.45 -547.613126 2 1 iter: 16 16:43:47 -6.90 -4.15 -547.613676 2 1 iter: 17 16:44:48 -6.69 -4.52 -547.613919 2 1 iter: 18 16:45:48 -7.10 -4.49 -547.613588 2 1 iter: 19 16:46:49 -7.07 -4.56 -547.613755 2 1 iter: 20 16:47:50 -7.42 -4.69 -547.613770 2 1 Converged after 20 iterations. Dipole moment: (-63.254335, -42.344761, -0.433475) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.199062 Potential: -611.079826 External: +0.000000 XC: -406.461677 Entropy (-ST): -1.691874 Local: +25.574608 -------------------------- Free energy: -548.459707 Extrapolated: -547.613770 Dipole-layer corrected work functions: 5.685057, 7.000183 eV Fermi level: -6.34262 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44722 0.49333 0 338 -6.38830 0.40817 0 339 -6.37624 0.38884 0 340 -6.32673 0.30690 1 337 -6.41128 0.44348 1 338 -6.38508 0.40306 1 339 -6.36890 0.37689 1 340 -6.32531 0.30456 Gap: 0.037 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=0, n=340, [0.00, 0.25, 0.00]) Forces in eV/Ang: 0 O -0.00232 0.04157 -0.34010 1 O 0.00018 0.01822 0.47091 2 O -0.45828 -0.00716 -0.65450 3 O 0.46109 -0.00589 -0.65449 4 O -0.00131 0.01745 0.04643 5 O 0.00851 -0.11677 0.18166 6 O -0.03816 0.00297 -0.04152 7 O 0.03766 0.00182 -0.04290 8 O -0.02749 0.01694 -0.23448 9 O 0.00495 0.04754 -0.00809 10 O 0.02086 0.01786 0.02915 11 O -0.01808 0.01993 0.04328 12 O 0.02202 -0.03684 -0.07684 13 O 0.05853 -0.04085 0.18069 14 O 0.00214 -0.03339 -0.34296 15 O 0.00028 -0.00665 0.48712 16 O -0.45132 0.01096 -0.65942 17 O 0.45226 0.01075 -0.65893 18 O 0.00457 -0.01571 0.14559 19 O 0.00121 -0.07401 0.24864 20 O -0.02595 -0.00174 -0.05315 21 O 0.02645 -0.00146 -0.05516 22 O 0.01147 -0.02126 -0.08920 23 O -0.00229 -0.00592 0.14551 24 O 0.01589 -0.02516 0.00006 25 O -0.02646 -0.02653 0.00574 26 O -0.10584 -0.01573 -0.01065 27 O -0.09823 -0.08094 0.13210 28 O 0.13454 -0.01561 0.04457 29 O 0.00254 -0.04309 -0.40335 30 O 0.00047 -0.00108 0.46923 31 O -0.45471 -0.00368 -0.67075 32 O 0.45410 -0.00324 -0.67041 33 O -0.00182 -0.03478 0.01055 34 O 0.00108 -0.01696 0.34192 35 O 0.01860 -0.00395 -0.08550 36 O -0.01757 -0.00427 -0.08725 37 O -0.00955 0.01803 -0.05211 38 O 0.02228 0.00120 0.03776 39 O -0.10067 -0.00447 0.12552 40 O 0.10153 -0.00664 0.13056 41 O 0.02002 0.11347 0.07517 42 O -0.02142 0.00318 -0.00089 43 O 0.07174 -0.01834 0.01195 44 O 0.00034 -0.01045 1.44098 45 O -0.00005 0.00499 1.40384 46 O 0.00030 0.00361 1.44103 47 Ru 0.00026 -0.00354 1.64669 48 Ru -0.00352 0.04281 -2.38718 49 Ru -0.00188 -0.12960 0.13471 50 Ru 0.00124 0.07469 -0.31152 51 Ru 0.00019 0.03763 -0.09386 52 Ru 0.00114 -0.03089 0.06018 53 Ru 0.01557 -0.18308 -0.05007 54 Ru -0.00498 0.19281 0.08900 55 Ru -0.00022 0.00684 1.64188 56 Ru -0.00070 -0.04717 -2.38571 57 Ru 0.00160 0.02225 0.13207 58 Ru -0.00185 0.06618 -0.30759 59 Ru 0.00542 -0.02841 -0.05124 60 Ru -0.00326 0.01418 0.04865 61 Ti -0.00240 0.06938 0.01604 62 Ru -0.00010 0.00308 1.66635 63 Ru -0.00008 0.00586 -2.40802 64 Ru -0.00210 0.06740 0.21601 65 Ru -0.00493 -0.04648 -0.36468 66 Ru -0.00383 -0.03614 0.03646 67 Ru 0.00587 -0.01442 -0.01783 68 Ru 0.02357 0.11472 -0.05540 69 O -0.00556 0.08706 -0.02976 70 O -0.04857 0.01879 0.09040 71 O 0.02084 -0.02193 -0.03992 72 O -0.05468 -0.03205 0.04472 73 Ti 0.02197 0.10721 0.21413 74 Ti -0.00680 -0.02440 -0.02566 75 H -0.02309 0.04830 0.03524 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O Ru O Ru ORu O O Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196422 -0.010506 20.149922 ( 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 0.002030 -0.020019 23.347101 ( 0.0000, 0.0000, 0.0000) 9 O 3.199094 0.008901 22.690007 ( 0.0000, 0.0000, 0.0000) 10 O 1.234786 1.530567 21.379280 ( 0.0000, 0.0000, 0.0000) 11 O 5.156921 1.529108 21.375564 ( 0.0000, 0.0000, 0.0000) 12 O 0.005289 0.043608 25.888957 ( 0.0000, 0.0000, 0.0000) 13 O 4.451976 1.525255 24.702730 ( 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 3.196652 3.112312 20.165753 ( 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 -0.005715 2.932930 23.325008 ( 0.0000, 0.0000, 0.0000) 23 O 3.192654 3.095956 22.521229 ( 0.0000, 0.0000, 0.0000) 24 O 1.227710 4.671828 21.429305 ( 0.0000, 0.0000, 0.0000) 25 O 5.162594 4.672591 21.424611 ( 0.0000, 0.0000, 0.0000) 26 O 0.060819 3.125950 25.903541 ( 0.0000, 0.0000, 0.0000) 27 O 4.472931 4.652098 24.662928 ( 0.0000, 0.0000, 0.0000) 28 O 1.945060 4.675510 24.621383 ( 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 3.197277 6.214083 20.159250 ( 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 -0.000437 6.218702 23.391646 ( 0.0000, 0.0000, 0.0000) 38 O 3.199960 6.215114 22.735161 ( 0.0000, 0.0000, 0.0000) 39 O 1.250871 7.757753 21.402287 ( 0.0000, 0.0000, 0.0000) 40 O 5.144170 7.757636 21.400197 ( 0.0000, 0.0000, 0.0000) 41 O 0.006971 6.295844 25.957040 ( 0.0000, 0.0000, 0.0000) 42 O 4.428291 7.785634 24.605388 ( 0.0000, 0.0000, 0.0000) 43 O 1.968686 7.784577 24.606516 ( 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 -0.001130 -0.015247 21.406513 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195387 1.533085 21.420811 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.200824 0.019211 24.904961 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007505 1.503692 24.593675 ( 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 -0.004296 3.100836 21.443205 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195120 4.675463 21.440112 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.194481 3.142622 25.077426 ( 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 -0.000184 6.220843 21.416974 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198172 7.768498 21.453385 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.197842 6.194956 24.819257 ( 0.0000, 0.0000, 0.0000) 69 O 3.194926 6.258685 26.502074 ( 0.0000, 0.0000, 0.0000) 70 O 3.037144 3.128358 26.723756 ( 0.0000, 0.0000, 0.0000) 71 O 3.190172 -0.090811 26.583354 ( 0.0000, 0.0000, 0.0000) 72 O 1.956100 1.518312 24.671786 ( 0.0000, 0.0000, 0.0000) 73 Ti -0.000292 7.857447 24.870214 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.000717 4.923797 24.810396 ( 0.0000, 0.0000, 0.0000) 75 H 0.696739 2.997210 26.633903 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 16:50:02 -2.01 +inf -547.706994 3 1 iter: 2 16:51:03 -2.25 -2.56 -556.551509 3 1 iter: 3 16:52:03 -2.58 -1.66 -547.695785 3 1 iter: 4 16:53:04 -3.35 -2.74 -547.658376 3 1 iter: 5 16:54:05 -3.72 -2.96 -547.639159 3 1 iter: 6 16:55:06 -4.15 -3.15 -547.637300 3 1 iter: 7 16:56:06 -4.55 -3.27 -547.633517 3 1 iter: 8 16:57:07 -4.55 -3.32 -547.630252 3 1 iter: 9 16:58:07 -4.75 -3.29 -547.632424 2 1 iter: 10 16:59:08 -4.84 -3.43 -547.633208 2 1 iter: 11 17:00:08 -4.93 -3.48 -547.628614 3 1 iter: 12 17:01:09 -5.16 -3.37 -547.632156 3 1 iter: 13 17:02:10 -5.34 -3.58 -547.630908 3 1 iter: 14 17:03:10 -5.55 -3.74 -547.630486 2 1 iter: 15 17:04:11 -5.77 -3.94 -547.630784 2 1 iter: 16 17:05:11 -6.17 -4.03 -547.631898 2 1 iter: 17 17:06:12 -6.49 -3.92 -547.630357 2 1 iter: 18 17:07:12 -6.34 -3.98 -547.631182 2 1 iter: 19 17:08:13 -6.58 -4.15 -547.631180 2 1 iter: 20 17:09:13 -6.17 -4.00 -547.631449 2 1 iter: 21 17:10:14 -6.29 -4.23 -547.631162 2 1 iter: 22 17:11:14 -6.50 -4.44 -547.631555 2 1 iter: 23 17:12:15 -6.82 -4.24 -547.630693 2 1 iter: 24 17:13:16 -7.02 -4.47 -547.630992 2 1 iter: 25 17:14:16 -7.00 -4.81 -547.630802 2 1 iter: 26 17:15:17 -7.63 -4.66 -547.630991 2 1 Converged after 26 iterations. Dipole moment: (-63.721232, -42.237916, -0.434856) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.152782 Potential: -611.027839 External: +0.000000 XC: -406.479169 Entropy (-ST): -1.691748 Local: +25.569110 -------------------------- Free energy: -548.476865 Extrapolated: -547.630991 Dipole-layer corrected work functions: 5.685345, 7.004661 eV Fermi level: -6.34500 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.44953 0.49324 0 338 -6.39422 0.41375 0 339 -6.37806 0.38794 0 340 -6.32249 0.29597 1 337 -6.41311 0.44265 1 338 -6.38743 0.40300 1 339 -6.37078 0.37606 1 340 -6.32867 0.30617 Gap: 0.037 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00233 0.04067 -0.33880 1 O 0.00025 0.01732 0.47601 2 O -0.45815 -0.00702 -0.65473 3 O 0.46090 -0.00577 -0.65476 4 O 0.00305 0.00088 0.01507 5 O 0.00790 -0.11703 0.17554 6 O -0.04169 0.00629 -0.03648 7 O 0.04106 0.00524 -0.03815 8 O -0.02082 0.04914 -0.10522 9 O 0.00954 -0.01072 0.07111 10 O 0.00494 0.02389 -0.00454 11 O -0.00207 0.02903 0.01383 12 O 0.03770 -0.01416 0.00284 13 O -0.11832 -0.03275 0.13379 14 O 0.00205 -0.03536 -0.34427 15 O 0.00004 -0.00733 0.49632 16 O -0.45142 0.01061 -0.65997 17 O 0.45232 0.01040 -0.65945 18 O -0.00546 -0.01541 -0.04392 19 O -0.00044 -0.09150 0.24994 20 O -0.02848 -0.00712 -0.04980 21 O 0.02896 -0.00684 -0.05138 22 O -0.01769 0.00933 -0.05228 23 O 0.00517 -0.02990 0.17522 24 O -0.00550 -0.00687 0.01438 25 O 0.00345 -0.00656 0.01282 26 O -0.18667 -0.00808 -0.07511 27 O -0.17239 -0.04896 0.12245 28 O 0.13055 -0.03361 0.02322 29 O 0.00245 -0.04465 -0.40160 30 O 0.00037 0.00065 0.47254 31 O -0.45473 -0.00341 -0.67076 32 O 0.45411 -0.00303 -0.67043 33 O -0.00317 0.00164 -0.07231 34 O -0.00011 -0.02551 0.37075 35 O 0.01423 -0.00429 -0.07867 36 O -0.01318 -0.00474 -0.08074 37 O -0.01169 -0.01533 -0.04535 38 O 0.02479 0.01874 0.08212 39 O -0.02414 -0.01491 0.08377 40 O 0.01976 -0.01635 0.07909 41 O 0.00807 0.10677 0.01983 42 O -0.03014 -0.00986 -0.03180 43 O 0.04612 -0.01189 -0.02745 44 O 0.00030 -0.00928 1.43710 45 O 0.00001 0.00553 1.40219 46 O 0.00034 0.00192 1.43932 47 Ru 0.00024 -0.00344 1.64647 48 Ru -0.00351 0.04043 -2.38443 49 Ru -0.00240 -0.11970 0.14902 50 Ru 0.00150 0.07340 -0.32709 51 Ru 0.00113 0.04143 -0.06718 52 Ru 0.00396 0.04035 0.03535 53 Ru 0.01515 -0.10025 -0.06480 54 Ru 0.00470 0.20050 -0.01601 55 Ru -0.00021 0.00701 1.64234 56 Ru -0.00071 -0.04694 -2.38436 57 Ru 0.00297 0.02643 0.19360 58 Ru -0.00164 0.08660 -0.31150 59 Ru 0.00505 -0.01986 -0.02240 60 Ru -0.00261 -0.02955 0.02178 61 Ti -0.01175 0.02316 0.06375 62 Ru -0.00014 0.00308 1.66530 63 Ru -0.00012 0.00822 -2.40435 64 Ru -0.00181 0.05278 0.22388 65 Ru -0.00462 -0.05567 -0.36230 66 Ru -0.00436 -0.01750 -0.00692 67 Ru 0.00476 -0.00257 0.07947 68 Ru 0.02153 0.13595 -0.05073 69 O -0.00184 0.02892 0.00920 70 O -0.00019 -0.01179 -0.00111 71 O 0.02580 -0.01024 -0.00681 72 O 0.12845 -0.08576 0.07250 73 Ti 0.02665 -0.08050 0.14291 74 Ti 0.03228 0.04193 0.08973 75 H 0.04852 0.05316 0.08539 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196329 -0.010162 20.152719 ( 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 0.001157 -0.016185 23.343784 ( 0.0000, 0.0000, 0.0000) 9 O 3.199405 0.010439 22.688418 ( 0.0000, 0.0000, 0.0000) 10 O 1.236318 1.530013 21.380280 ( 0.0000, 0.0000, 0.0000) 11 O 5.155324 1.528561 21.377324 ( 0.0000, 0.0000, 0.0000) 12 O 0.007061 0.047039 25.891584 ( 0.0000, 0.0000, 0.0000) 13 O 4.455098 1.525986 24.716552 ( 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 3.196642 3.111609 20.170525 ( 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 -0.004741 2.929152 23.320646 ( 0.0000, 0.0000, 0.0000) 23 O 3.192234 3.096282 22.529768 ( 0.0000, 0.0000, 0.0000) 24 O 1.228896 4.670375 21.428804 ( 0.0000, 0.0000, 0.0000) 25 O 5.160666 4.671040 21.424323 ( 0.0000, 0.0000, 0.0000) 26 O 0.059246 3.127074 25.902884 ( 0.0000, 0.0000, 0.0000) 27 O 4.474034 4.647777 24.675210 ( 0.0000, 0.0000, 0.0000) 28 O 1.948284 4.675392 24.624985 ( 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 3.197280 6.212455 20.160273 ( 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 -0.000726 6.217202 23.390808 ( 0.0000, 0.0000, 0.0000) 38 O 3.201294 6.214993 22.736889 ( 0.0000, 0.0000, 0.0000) 39 O 1.246367 7.757466 21.407174 ( 0.0000, 0.0000, 0.0000) 40 O 5.148649 7.757374 21.405124 ( 0.0000, 0.0000, 0.0000) 41 O 0.008231 6.303873 25.958406 ( 0.0000, 0.0000, 0.0000) 42 O 4.429350 7.786674 24.605433 ( 0.0000, 0.0000, 0.0000) 43 O 1.970452 7.784597 24.607145 ( 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 -0.001171 -0.013826 21.404752 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195220 1.533797 21.425025 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.201788 0.015613 24.903991 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007699 1.510533 24.595316 ( 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 -0.004254 3.099318 21.440812 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194747 4.673934 21.443670 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.193061 3.142865 25.087022 ( 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 -0.000400 6.218142 21.419986 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198408 7.767106 21.451751 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199673 6.195406 24.817739 ( 0.0000, 0.0000, 0.0000) 69 O 3.195239 6.265889 26.500863 ( 0.0000, 0.0000, 0.0000) 70 O 3.028435 3.129073 26.731800 ( 0.0000, 0.0000, 0.0000) 71 O 3.190758 -0.095233 26.582797 ( 0.0000, 0.0000, 0.0000) 72 O 1.954565 1.517803 24.677319 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.001084 7.866095 24.875090 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001121 4.929103 24.812614 ( 0.0000, 0.0000, 0.0000) 75 H 0.691272 2.997682 26.638073 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:17:29 -2.43 +inf -547.658190 3 1 iter: 2 17:18:30 -2.74 -2.80 -550.505927 3 1 iter: 3 17:19:30 -3.06 -1.91 -547.647683 3 1 iter: 4 17:20:31 -3.90 -3.22 -547.645672 3 1 iter: 5 17:21:31 -4.29 -3.39 -547.640236 3 1 iter: 6 17:22:32 -4.68 -3.41 -547.640419 3 1 iter: 7 17:23:32 -4.87 -3.46 -547.642450 2 1 iter: 8 17:24:32 -5.11 -3.58 -547.640124 2 1 iter: 9 17:25:33 -5.38 -3.68 -547.642551 2 1 iter: 10 17:26:33 -5.40 -3.59 -547.641257 3 1 iter: 11 17:27:34 -5.52 -3.89 -547.639092 3 1 iter: 12 17:28:34 -5.70 -3.81 -547.640327 3 1 iter: 13 17:29:35 -6.34 -4.06 -547.640966 2 1 iter: 14 17:30:35 -6.67 -4.11 -547.640495 2 1 iter: 15 17:31:36 -6.60 -4.25 -547.640772 2 1 iter: 16 17:32:37 -6.49 -4.38 -547.641054 2 1 iter: 17 17:33:37 -6.94 -4.33 -547.640333 2 1 iter: 18 17:34:38 -7.01 -4.40 -547.640812 2 1 iter: 19 17:35:38 -7.08 -4.57 -547.641186 2 1 iter: 20 17:36:39 -7.20 -4.21 -547.640775 2 1 iter: 21 17:37:40 -7.48 -4.71 -547.640675 2 1 Converged after 21 iterations. Dipole moment: (-63.887300, -42.389909, -0.434797) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +445.003996 Potential: -610.895027 External: +0.000000 XC: -406.466646 Entropy (-ST): -1.691088 Local: +25.562547 -------------------------- Free energy: -548.486219 Extrapolated: -547.640675 Dipole-layer corrected work functions: 5.685566, 7.004701 eV Fermi level: -6.34513 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45031 0.49408 0 338 -6.39625 0.41673 0 339 -6.37936 0.38982 0 340 -6.31843 0.28908 1 337 -6.41288 0.44212 1 338 -6.38762 0.40309 1 339 -6.37104 0.37626 1 340 -6.32967 0.30762 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00237 0.03941 -0.33777 1 O 0.00027 0.01719 0.47968 2 O -0.45822 -0.00694 -0.65454 3 O 0.46096 -0.00569 -0.65460 4 O 0.00492 -0.00560 -0.00228 5 O 0.00760 -0.11573 0.16798 6 O -0.04329 0.00761 -0.03261 7 O 0.04262 0.00652 -0.03451 8 O -0.01486 0.07590 0.00388 9 O 0.01258 -0.03684 0.10570 10 O 0.00054 0.02353 -0.02754 11 O -0.00199 0.03046 -0.00942 12 O 0.04553 0.01876 0.02430 13 O -0.16804 -0.03258 0.08320 14 O 0.00207 -0.03527 -0.34477 15 O -0.00004 -0.00789 0.50147 16 O -0.45157 0.01032 -0.66016 17 O 0.45245 0.01012 -0.65962 18 O -0.01041 -0.00810 -0.09608 19 O -0.00129 -0.10320 0.24561 20 O -0.02944 -0.01053 -0.04786 21 O 0.02994 -0.01032 -0.04918 22 O -0.02040 0.02045 -0.02467 23 O 0.01033 -0.05329 0.13599 24 O -0.01092 0.00286 0.01816 25 O 0.01534 0.00091 0.01276 26 O -0.14375 0.01983 -0.00245 27 O -0.14156 -0.01077 0.08398 28 O 0.05469 -0.02021 0.00646 29 O 0.00245 -0.04635 -0.40062 30 O 0.00033 0.00146 0.47434 31 O -0.45485 -0.00321 -0.67040 32 O 0.45419 -0.00287 -0.67009 33 O -0.00375 0.02264 -0.08885 34 O -0.00086 -0.03029 0.39180 35 O 0.01156 -0.00354 -0.07409 36 O -0.01049 -0.00390 -0.07625 37 O -0.01132 -0.05051 0.00215 38 O 0.02353 0.01848 0.09430 39 O 0.02616 -0.00779 0.05122 40 O -0.02565 -0.00790 0.04361 41 O 0.00750 0.06798 0.01554 42 O -0.00767 -0.01698 -0.05295 43 O 0.01342 -0.00347 -0.05587 44 O 0.00029 -0.00808 1.43394 45 O 0.00005 0.00563 1.40094 46 O 0.00037 0.00071 1.43787 47 Ru 0.00023 -0.00330 1.64684 48 Ru -0.00353 0.03884 -2.38226 49 Ru -0.00260 -0.11390 0.17123 50 Ru 0.00152 0.07370 -0.34060 51 Ru 0.00047 0.03122 -0.02237 52 Ru 0.00576 0.06538 0.02041 53 Ru 0.01373 -0.00423 -0.01745 54 Ru 0.00297 0.10232 -0.08098 55 Ru -0.00021 0.00735 1.64361 56 Ru -0.00072 -0.04644 -2.38394 57 Ru 0.00354 0.02832 0.22875 58 Ru -0.00168 0.09969 -0.31558 59 Ru 0.00188 0.00333 -0.00825 60 Ru -0.00058 -0.03690 0.00622 61 Ti 0.00715 -0.00853 0.01998 62 Ru -0.00014 0.00276 1.66587 63 Ru -0.00010 0.00942 -2.40169 64 Ru -0.00173 0.04420 0.23319 65 Ru -0.00459 -0.06360 -0.36226 66 Ru -0.00420 -0.00135 -0.04144 67 Ru 0.00284 -0.00050 0.12321 68 Ru 0.02031 0.09115 -0.01514 69 O 0.00202 0.06455 0.00544 70 O -0.00415 -0.03075 0.03757 71 O 0.02321 0.00297 -0.00938 72 O 0.16654 -0.08733 0.06570 73 Ti 0.02452 -0.11788 0.04556 74 Ti 0.04209 0.07713 0.12446 75 H 0.02456 0.05888 0.04040 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196295 -0.010074 20.155447 ( 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 0.000227 -0.010936 23.342844 ( 0.0000, 0.0000, 0.0000) 9 O 3.199950 0.011195 22.688279 ( 0.0000, 0.0000, 0.0000) 10 O 1.237829 1.529263 21.380683 ( 0.0000, 0.0000, 0.0000) 11 O 5.153586 1.527929 21.378811 ( 0.0000, 0.0000, 0.0000) 12 O 0.009891 0.052856 25.896716 ( 0.0000, 0.0000, 0.0000) 13 O 4.454840 1.527209 24.733410 ( 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 3.196384 3.110818 20.173104 ( 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 -0.003835 2.924310 23.315426 ( 0.0000, 0.0000, 0.0000) 23 O 3.191847 3.095733 22.540881 ( 0.0000, 0.0000, 0.0000) 24 O 1.229877 4.668923 21.428512 ( 0.0000, 0.0000, 0.0000) 25 O 5.158925 4.669415 21.424101 ( 0.0000, 0.0000, 0.0000) 26 O 0.057248 3.129242 25.901994 ( 0.0000, 0.0000, 0.0000) 27 O 4.473506 4.642500 24.690610 ( 0.0000, 0.0000, 0.0000) 28 O 1.952464 4.674717 24.629002 ( 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 3.197230 6.211270 20.159768 ( 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 -0.001151 6.214356 23.390200 ( 0.0000, 0.0000, 0.0000) 38 O 3.203115 6.215059 22.740430 ( 0.0000, 0.0000, 0.0000) 39 O 1.242589 7.757030 21.412339 ( 0.0000, 0.0000, 0.0000) 40 O 5.152486 7.757030 21.410189 ( 0.0000, 0.0000, 0.0000) 41 O 0.009799 6.314805 25.959651 ( 0.0000, 0.0000, 0.0000) 42 O 4.430689 7.787702 24.604537 ( 0.0000, 0.0000, 0.0000) 43 O 1.972261 7.784860 24.606802 ( 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 -0.001221 -0.012264 21.403484 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195083 1.535876 21.429410 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.203167 0.012531 24.903666 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008194 1.519418 24.596884 ( 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 -0.004283 3.097765 21.438508 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194297 4.671616 21.447213 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.191521 3.142287 25.099479 ( 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 -0.000714 6.215314 21.422258 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198676 7.765415 21.452146 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202121 6.196730 24.816393 ( 0.0000, 0.0000, 0.0000) 69 O 3.195844 6.276237 26.499761 ( 0.0000, 0.0000, 0.0000) 70 O 3.016556 3.129367 26.743961 ( 0.0000, 0.0000, 0.0000) 71 O 3.191628 -0.101077 26.582535 ( 0.0000, 0.0000, 0.0000) 72 O 1.956710 1.516709 24.684874 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.002945 7.875482 24.879310 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002642 4.936659 24.818742 ( 0.0000, 0.0000, 0.0000) 75 H 0.684200 2.998244 26.643635 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 17:39:52 -2.26 +inf -547.668799 3 1 iter: 2 17:40:53 -2.69 -2.79 -550.515876 3 1 iter: 3 17:41:54 -3.01 -1.91 -547.658417 3 1 iter: 4 17:42:55 -3.79 -3.09 -547.650683 3 1 iter: 5 17:43:56 -4.28 -3.34 -547.653147 3 1 iter: 6 17:44:56 -4.55 -3.32 -547.648840 3 1 iter: 7 17:45:57 -4.75 -3.50 -547.651437 3 1 iter: 8 17:46:58 -5.11 -3.55 -547.648276 2 1 iter: 9 17:47:58 -5.32 -3.46 -547.650881 2 1 iter: 10 17:48:59 -5.24 -3.61 -547.648920 2 1 iter: 11 17:50:00 -5.25 -3.83 -547.650040 3 1 iter: 12 17:51:01 -5.66 -3.88 -547.648814 3 1 iter: 13 17:52:01 -6.27 -4.01 -547.649468 2 1 iter: 14 17:53:02 -6.65 -4.21 -547.649053 2 1 iter: 15 17:54:02 -6.63 -4.05 -547.650085 2 1 iter: 16 17:55:03 -6.69 -4.14 -547.649799 2 1 iter: 17 17:56:04 -6.64 -4.35 -547.649978 2 1 iter: 18 17:57:04 -6.81 -4.43 -547.649124 2 1 iter: 19 17:58:05 -6.70 -4.32 -547.650033 2 1 iter: 20 17:59:06 -6.86 -4.40 -547.649597 2 1 iter: 21 18:00:07 -7.15 -4.59 -547.649725 2 1 iter: 22 18:01:08 -7.49 -4.83 -547.649685 2 1 Converged after 22 iterations. Dipole moment: (-64.156535, -42.628820, -0.435633) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +444.355391 Potential: -610.349970 External: +0.000000 XC: -406.361126 Entropy (-ST): -1.688781 Local: +25.550411 -------------------------- Free energy: -548.494075 Extrapolated: -547.649685 Dipole-layer corrected work functions: 5.685553, 7.007226 eV Fermi level: -6.34639 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45289 0.49576 0 338 -6.39905 0.41913 0 339 -6.38268 0.39316 0 340 -6.31484 0.28118 1 337 -6.41353 0.44121 1 338 -6.38894 0.40320 1 339 -6.37237 0.37639 1 340 -6.33147 0.30851 Gap: 0.035 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00247 0.03870 -0.33631 1 O 0.00026 0.01681 0.48245 2 O -0.45772 -0.00729 -0.65475 3 O 0.46046 -0.00605 -0.65482 4 O 0.00525 -0.00921 -0.00260 5 O 0.00724 -0.11735 0.16716 6 O -0.04406 0.00731 -0.02948 7 O 0.04329 0.00593 -0.03185 8 O -0.01103 0.09612 0.07360 9 O 0.01437 -0.04208 0.11288 10 O 0.00497 0.02558 -0.04460 11 O -0.00973 0.03347 -0.03069 12 O 0.04568 0.04734 0.00387 13 O -0.09633 -0.01718 -0.00239 14 O 0.00210 -0.03613 -0.34455 15 O 0.00002 -0.00876 0.50509 16 O -0.45116 0.01043 -0.66074 17 O 0.45200 0.01025 -0.66019 18 O -0.01350 -0.00237 -0.07351 19 O -0.00231 -0.11622 0.24485 20 O -0.02840 -0.01314 -0.04737 21 O 0.02880 -0.01286 -0.04869 22 O -0.01612 0.03066 0.01058 23 O 0.03115 -0.07221 0.05360 24 O -0.00707 0.01072 0.01782 25 O 0.01719 0.00616 0.00768 26 O -0.09055 0.04861 0.09726 27 O -0.05714 0.06587 0.07654 28 O -0.02607 0.00449 0.01119 29 O 0.00247 -0.04869 -0.39918 30 O 0.00030 0.00314 0.47507 31 O -0.45453 -0.00293 -0.67042 32 O 0.45382 -0.00262 -0.67016 33 O -0.00318 0.03489 -0.05781 34 O -0.00158 -0.03452 0.40753 35 O 0.00969 -0.00185 -0.07112 36 O -0.00854 -0.00197 -0.07330 37 O -0.01037 -0.08094 0.05681 38 O 0.01682 0.00738 0.09728 39 O 0.06654 -0.00084 0.01713 40 O -0.06025 0.00340 0.01168 41 O 0.00524 -0.02351 0.05672 42 O 0.02439 -0.01727 -0.06269 43 O -0.01962 0.00670 -0.07140 44 O 0.00028 -0.00761 1.43199 45 O 0.00009 0.00534 1.40184 46 O 0.00040 0.00065 1.43817 47 Ru 0.00021 -0.00400 1.64611 48 Ru -0.00361 0.03605 -2.37983 49 Ru -0.00274 -0.11186 0.20193 50 Ru 0.00169 0.07221 -0.35122 51 Ru -0.00079 0.00645 0.02954 52 Ru 0.00474 0.03859 0.00807 53 Ru 0.00706 0.06523 0.04303 54 Ru -0.00283 -0.03784 -0.08604 55 Ru -0.00021 0.00784 1.64361 56 Ru -0.00074 -0.04513 -2.38416 57 Ru 0.00359 0.03062 0.24908 58 Ru -0.00166 0.11513 -0.31967 59 Ru 0.00026 0.03079 0.00032 60 Ru 0.00174 -0.01715 -0.00400 61 Ti 0.01604 -0.02709 0.03541 62 Ru -0.00014 0.00320 1.66529 63 Ru -0.00005 0.01102 -2.40027 64 Ru -0.00173 0.03757 0.24291 65 Ru -0.00451 -0.06995 -0.35930 66 Ru -0.00204 0.02354 -0.05698 67 Ru 0.00109 0.00349 0.13484 68 Ru 0.00761 0.01739 0.02705 69 O 0.00335 0.10486 -0.00847 70 O -0.00875 0.02500 0.02218 71 O 0.01351 0.01849 0.00105 72 O 0.11698 -0.07291 0.02497 73 Ti 0.01825 -0.11034 -0.03121 74 Ti 0.02823 0.10187 0.15236 75 H -0.01267 0.06914 -0.02401 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196368 -0.010169 20.157440 ( 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 -0.000655 -0.005240 23.343304 ( 0.0000, 0.0000, 0.0000) 9 O 3.200602 0.011006 22.690306 ( 0.0000, 0.0000, 0.0000) 10 O 1.239059 1.529298 21.380136 ( 0.0000, 0.0000, 0.0000) 11 O 5.152120 1.528196 21.379269 ( 0.0000, 0.0000, 0.0000) 12 O 0.012682 0.057718 25.899902 ( 0.0000, 0.0000, 0.0000) 13 O 4.453102 1.527907 24.744883 ( 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 3.195962 3.110232 20.173814 ( 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 -0.003469 2.921737 23.311912 ( 0.0000, 0.0000, 0.0000) 23 O 3.192238 3.094008 22.550136 ( 0.0000, 0.0000, 0.0000) 24 O 1.230501 4.668105 21.428623 ( 0.0000, 0.0000, 0.0000) 25 O 5.157976 4.668390 21.424075 ( 0.0000, 0.0000, 0.0000) 26 O 0.053893 3.131523 25.902741 ( 0.0000, 0.0000, 0.0000) 27 O 4.472104 4.640146 24.702787 ( 0.0000, 0.0000, 0.0000) 28 O 1.955011 4.674249 24.632002 ( 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 3.197139 6.211082 20.158572 ( 0.0000, 0.0000, 0.0000) 34 O -0.000000 6.217430 19.440864 ( 0.0000, 0.0000, 0.0000) 35 O 4.440869 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 36 O 1.954532 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 37 O -0.001650 6.210848 23.390973 ( 0.0000, 0.0000, 0.0000) 38 O 3.204676 6.215201 22.744674 ( 0.0000, 0.0000, 0.0000) 39 O 1.241137 7.756720 21.416333 ( 0.0000, 0.0000, 0.0000) 40 O 5.154113 7.756873 21.414033 ( 0.0000, 0.0000, 0.0000) 41 O 0.010955 6.321615 25.961780 ( 0.0000, 0.0000, 0.0000) 42 O 4.432084 7.788109 24.602791 ( 0.0000, 0.0000, 0.0000) 43 O 1.973160 7.785173 24.605263 ( 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 -0.001270 -0.011060 21.403199 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195076 1.537908 21.432680 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204224 0.011358 24.904103 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008447 1.525143 24.596903 ( 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 -0.004280 3.097275 21.436815 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194028 4.669727 21.449656 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190701 3.141305 25.108357 ( 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 -0.000962 6.213808 21.422922 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198884 7.764324 21.454854 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203907 6.197985 24.815909 ( 0.0000, 0.0000, 0.0000) 69 O 3.196277 6.285252 26.498834 ( 0.0000, 0.0000, 0.0000) 70 O 3.008553 3.130246 26.752125 ( 0.0000, 0.0000, 0.0000) 71 O 3.192474 -0.104509 26.582389 ( 0.0000, 0.0000, 0.0000) 72 O 1.960185 1.514745 24.690400 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004560 7.879629 24.881708 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004147 4.942948 24.826155 ( 0.0000, 0.0000, 0.0000) 75 H 0.679041 3.000237 26.646608 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:03:19 -2.52 +inf -547.726425 3 1 iter: 2 18:04:20 -2.48 -2.61 -554.550197 3 1 iter: 3 18:05:21 -2.71 -1.71 -547.670621 3 1 iter: 4 18:06:22 -3.56 -3.10 -547.663338 3 1 iter: 5 18:07:22 -3.95 -3.39 -547.656563 3 1 iter: 6 18:08:23 -4.55 -3.43 -547.658781 3 1 iter: 7 18:09:23 -4.88 -3.53 -547.658830 2 1 iter: 8 18:10:24 -4.97 -3.62 -547.657470 2 1 iter: 9 18:11:25 -5.40 -3.76 -547.658468 2 1 iter: 10 18:12:26 -5.56 -3.68 -547.656828 2 1 iter: 11 18:13:27 -5.40 -3.83 -547.655644 3 1 iter: 12 18:14:28 -5.90 -3.83 -547.657703 3 1 iter: 13 18:15:28 -6.14 -4.11 -547.656553 2 1 iter: 14 18:16:29 -6.62 -4.22 -547.656561 2 1 iter: 15 18:17:30 -6.76 -4.18 -547.657214 2 1 iter: 16 18:18:30 -7.02 -4.26 -547.657110 2 1 iter: 17 18:19:31 -7.30 -4.45 -547.656925 2 1 iter: 18 18:20:32 -7.26 -4.50 -547.657251 2 1 iter: 19 18:21:32 -7.24 -4.55 -547.656777 2 1 iter: 20 18:22:33 -7.34 -4.56 -547.656946 2 1 iter: 21 18:23:34 -7.48 -4.61 -547.657047 2 1 Converged after 21 iterations. Dipole moment: (-64.291994, -43.057964, -0.435567) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.744153 Potential: -609.830838 External: +0.000000 XC: -406.267502 Entropy (-ST): -1.686362 Local: +25.540320 -------------------------- Free energy: -548.500228 Extrapolated: -547.657047 Dipole-layer corrected work functions: 5.685438, 7.006912 eV Fermi level: -6.34618 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45389 0.49731 0 338 -6.39939 0.41999 0 339 -6.38454 0.39650 0 340 -6.31204 0.27699 1 337 -6.41329 0.44117 1 338 -6.38888 0.40345 1 339 -6.37219 0.37645 1 340 -6.33127 0.30854 Gap: 0.034 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00258 0.03827 -0.33466 1 O 0.00018 0.01827 0.48507 2 O -0.45760 -0.00686 -0.65456 3 O 0.46036 -0.00564 -0.65463 4 O 0.00415 -0.01019 0.00313 5 O 0.00695 -0.12016 0.17172 6 O -0.04452 0.00667 -0.02813 7 O 0.04362 0.00477 -0.03116 8 O -0.00369 0.06833 0.09260 9 O 0.01254 -0.02791 0.09035 10 O 0.00205 0.02248 -0.04793 11 O -0.00655 0.02958 -0.04218 12 O 0.02375 0.01629 -0.04066 13 O -0.01223 -0.01668 -0.06198 14 O 0.00214 -0.03651 -0.34420 15 O 0.00024 -0.00952 0.50679 16 O -0.45096 0.00990 -0.66094 17 O 0.45179 0.00973 -0.66040 18 O -0.01353 0.00286 -0.03667 19 O -0.00308 -0.12419 0.23808 20 O -0.02736 -0.01522 -0.04844 21 O 0.02760 -0.01474 -0.05009 22 O -0.01619 0.04625 0.04399 23 O 0.04929 -0.02783 -0.00757 24 O -0.00211 0.01713 0.01309 25 O 0.01529 0.01245 0.00176 26 O -0.05938 0.06622 0.12921 27 O 0.04760 0.11980 0.03575 28 O -0.06992 0.02579 0.02909 29 O 0.00250 -0.05044 -0.39862 30 O 0.00031 0.00296 0.47725 31 O -0.45442 -0.00286 -0.67018 32 O 0.45366 -0.00255 -0.66994 33 O -0.00169 0.03732 0.00078 34 O -0.00191 -0.03522 0.41850 35 O 0.00924 0.00044 -0.07114 36 O -0.00806 0.00062 -0.07319 37 O -0.00763 -0.07126 0.09536 38 O 0.00178 -0.00600 0.08535 39 O 0.08813 -0.00287 -0.01199 40 O -0.07983 0.00345 -0.01970 41 O 0.01243 -0.05685 0.11145 42 O 0.05100 -0.00745 -0.05259 43 O -0.04883 0.01719 -0.06588 44 O 0.00027 -0.00570 1.42978 45 O 0.00017 0.00488 1.40128 46 O 0.00040 -0.00077 1.43787 47 Ru 0.00018 -0.00315 1.64724 48 Ru -0.00373 0.03535 -2.37853 49 Ru -0.00252 -0.11206 0.23160 50 Ru 0.00184 0.07146 -0.35670 51 Ru -0.00193 -0.00474 0.05241 52 Ru 0.00307 -0.00450 0.00322 53 Ru 0.00853 0.07788 0.05728 54 Ru -0.00175 -0.11419 -0.03872 55 Ru -0.00021 0.00839 1.64544 56 Ru -0.00082 -0.04555 -2.38519 57 Ru 0.00307 0.03193 0.25790 58 Ru -0.00177 0.12210 -0.32443 59 Ru -0.00130 0.04744 0.00827 60 Ru 0.00504 0.00252 0.00227 61 Ti 0.01211 -0.01619 0.04538 62 Ru -0.00013 0.00202 1.66678 63 Ru 0.00008 0.01216 -2.39827 64 Ru -0.00173 0.03409 0.24958 65 Ru -0.00452 -0.07078 -0.35704 66 Ru 0.00081 0.03433 -0.05222 67 Ru 0.00030 0.00150 0.10694 68 Ru -0.00266 -0.04776 0.03674 69 O 0.00465 0.03862 0.02207 70 O -0.02344 0.02729 0.06185 71 O 0.00407 0.01640 0.03769 72 O 0.02193 -0.04218 -0.02664 73 Ti 0.00873 -0.02676 -0.07149 74 Ti 0.00515 0.05544 0.14541 75 H -0.02139 0.06729 -0.04175 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196514 -0.010495 20.158178 ( 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 -0.001145 -0.001493 23.345500 ( 0.0000, 0.0000, 0.0000) 9 O 3.201211 0.010050 22.693763 ( 0.0000, 0.0000, 0.0000) 10 O 1.239479 1.529842 21.378723 ( 0.0000, 0.0000, 0.0000) 11 O 5.151485 1.529034 21.378513 ( 0.0000, 0.0000, 0.0000) 12 O 0.014669 0.060321 25.900986 ( 0.0000, 0.0000, 0.0000) 13 O 4.450617 1.527729 24.748965 ( 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 3.195418 3.109977 20.172342 ( 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 -0.003819 2.921398 23.311132 ( 0.0000, 0.0000, 0.0000) 23 O 3.193476 3.092375 22.554422 ( 0.0000, 0.0000, 0.0000) 24 O 1.230524 4.668174 21.429111 ( 0.0000, 0.0000, 0.0000) 25 O 5.158104 4.668269 21.424207 ( 0.0000, 0.0000, 0.0000) 26 O 0.050278 3.134023 25.905197 ( 0.0000, 0.0000, 0.0000) 27 O 4.471105 4.641395 24.709377 ( 0.0000, 0.0000, 0.0000) 28 O 1.955538 4.674280 24.633912 ( 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 3.197037 6.211971 20.157249 ( 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 -0.002087 6.207694 23.392989 ( 0.0000, 0.0000, 0.0000) 38 O 3.205521 6.215276 22.749005 ( 0.0000, 0.0000, 0.0000) 39 O 1.242683 7.756410 21.417891 ( 0.0000, 0.0000, 0.0000) 40 O 5.152803 7.756770 21.415313 ( 0.0000, 0.0000, 0.0000) 41 O 0.011745 6.324299 25.965035 ( 0.0000, 0.0000, 0.0000) 42 O 4.433529 7.788033 24.600602 ( 0.0000, 0.0000, 0.0000) 43 O 1.972728 7.785661 24.602889 ( 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 -0.001325 -0.010570 21.403932 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195164 1.538985 21.433942 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204971 0.012073 24.905361 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008652 1.526584 24.596254 ( 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 -0.004302 3.098003 21.436419 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194003 4.668874 21.450519 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190565 3.140622 25.114015 ( 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 6.213970 21.421629 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.198996 7.763896 21.459142 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204723 6.198545 24.816283 ( 0.0000, 0.0000, 0.0000) 69 O 3.196613 6.290318 26.499123 ( 0.0000, 0.0000, 0.0000) 70 O 3.004175 3.131079 26.757604 ( 0.0000, 0.0000, 0.0000) 71 O 3.193066 -0.105923 26.583339 ( 0.0000, 0.0000, 0.0000) 72 O 1.963710 1.512460 24.692664 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005583 7.880438 24.881707 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005297 4.947284 24.833498 ( 0.0000, 0.0000, 0.0000) 75 H 0.676785 3.002511 26.647952 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:25:46 -2.89 +inf -547.739223 3 1 iter: 2 18:26:47 -2.49 -2.59 -555.302221 3 1 iter: 3 18:27:48 -2.70 -1.69 -547.686880 3 1 iter: 4 18:28:49 -3.53 -3.00 -547.673484 3 1 iter: 5 18:29:49 -3.95 -3.33 -547.664907 3 1 iter: 6 18:30:50 -4.51 -3.53 -547.666215 3 1 iter: 7 18:31:51 -4.92 -3.64 -547.665767 2 1 iter: 8 18:32:51 -5.02 -3.69 -547.664866 3 1 iter: 9 18:33:52 -5.38 -3.85 -547.664048 2 1 iter: 10 18:34:53 -5.74 -3.94 -547.666553 2 1 iter: 11 18:35:53 -5.65 -3.65 -547.662877 3 1 iter: 12 18:36:54 -6.00 -3.92 -547.664249 3 1 iter: 13 18:37:55 -6.05 -4.00 -547.663302 3 1 iter: 14 18:38:56 -6.47 -4.14 -547.663676 2 1 iter: 15 18:39:56 -6.78 -4.34 -547.663646 2 1 iter: 16 18:40:57 -6.87 -4.33 -547.664448 2 1 iter: 17 18:41:58 -7.18 -4.20 -547.663879 2 1 iter: 18 18:42:59 -7.13 -4.56 -547.664097 2 1 iter: 19 18:43:59 -7.32 -4.68 -547.663676 2 1 iter: 20 18:45:00 -7.22 -4.53 -547.664167 2 1 iter: 21 18:46:01 -7.36 -4.72 -547.664030 2 1 iter: 22 18:47:01 -7.58 -5.04 -547.664130 1 1 Converged after 22 iterations. Dipole moment: (-64.297001, -43.363857, -0.436562) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +443.048296 Potential: -609.259795 External: +0.000000 XC: -406.147628 Entropy (-ST): -1.683914 Local: +25.536953 -------------------------- Free energy: -548.506087 Extrapolated: -547.664130 Dipole-layer corrected work functions: 5.685247, 7.009738 eV Fermi level: -6.34749 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45607 0.49839 0 338 -6.40048 0.41963 0 339 -6.38701 0.39834 0 340 -6.31306 0.27650 1 337 -6.41463 0.44121 1 338 -6.39023 0.40350 1 339 -6.37330 0.37611 1 340 -6.33205 0.30765 Gap: 0.035 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00266 0.03841 -0.33431 1 O 0.00003 0.01840 0.48650 2 O -0.45744 -0.00695 -0.65468 3 O 0.46022 -0.00573 -0.65472 4 O 0.00253 -0.01189 0.02140 5 O 0.00680 -0.12423 0.18298 6 O -0.04458 0.00530 -0.02811 7 O 0.04356 0.00281 -0.03170 8 O 0.00094 0.03973 0.05868 9 O 0.01081 0.00241 0.05741 10 O -0.00128 0.01828 -0.03801 11 O -0.00096 0.02267 -0.03851 12 O 0.00704 -0.01955 -0.06220 13 O 0.05491 -0.00406 -0.08342 14 O 0.00214 -0.03659 -0.34366 15 O 0.00061 -0.00946 0.50674 16 O -0.45064 0.01039 -0.66113 17 O 0.45150 0.01019 -0.66060 18 O -0.01161 0.00601 0.01205 19 O -0.00327 -0.12505 0.23780 20 O -0.02633 -0.01487 -0.04958 21 O 0.02631 -0.01405 -0.05182 22 O -0.01187 0.01202 0.03805 23 O 0.04110 -0.00378 -0.03434 24 O 0.00563 0.01943 0.00814 25 O 0.00388 0.01656 -0.00427 26 O -0.04894 0.05129 0.12809 27 O 0.06252 0.09312 0.03305 28 O -0.06177 0.02483 0.05023 29 O 0.00255 -0.05140 -0.39976 30 O 0.00031 0.00313 0.47776 31 O -0.45413 -0.00324 -0.67021 32 O 0.45333 -0.00291 -0.66999 33 O 0.00019 0.02751 0.04917 34 O -0.00163 -0.03250 0.41640 35 O 0.00999 0.00187 -0.07294 36 O -0.00885 0.00228 -0.07478 37 O -0.00683 -0.06448 0.08803 38 O -0.01000 -0.01276 0.07764 39 O 0.05305 -0.00300 0.00072 40 O -0.04905 0.00164 -0.00750 41 O 0.01951 -0.00626 0.14944 42 O 0.04757 0.00854 -0.03383 43 O -0.04544 0.02480 -0.04412 44 O 0.00026 -0.00627 1.43130 45 O 0.00026 0.00510 1.40349 46 O 0.00036 -0.00051 1.43961 47 Ru 0.00015 -0.00406 1.64611 48 Ru -0.00388 0.03461 -2.37733 49 Ru -0.00204 -0.11655 0.25014 50 Ru 0.00216 0.06944 -0.35351 51 Ru -0.00259 -0.01138 0.04645 52 Ru 0.00119 -0.04726 0.00120 53 Ru 0.00463 0.03384 0.06641 54 Ru -0.00564 -0.09330 0.02778 55 Ru -0.00021 0.00942 1.64433 56 Ru -0.00097 -0.04464 -2.38640 57 Ru 0.00166 0.03254 0.25284 58 Ru -0.00179 0.12218 -0.32696 59 Ru -0.00088 0.04362 0.02247 60 Ru 0.00726 0.02588 0.01012 61 Ti 0.01413 0.01815 0.05052 62 Ru -0.00011 0.00204 1.66618 63 Ru 0.00024 0.01199 -2.39951 64 Ru -0.00169 0.03706 0.25742 65 Ru -0.00451 -0.06730 -0.35582 66 Ru 0.00364 0.03618 -0.00784 67 Ru 0.00012 0.00299 0.05317 68 Ru -0.01319 -0.06622 0.05422 69 O -0.00207 0.03398 0.01949 70 O -0.02600 0.02259 0.05051 71 O 0.00286 0.00059 0.03912 72 O -0.05094 0.00249 -0.03735 73 Ti 0.00165 0.01611 -0.05666 74 Ti -0.01680 -0.01270 0.11814 75 H -0.02408 0.06425 -0.03789 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196822 -0.011518 20.161159 ( 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 -0.002281 0.007671 23.351495 ( 0.0000, 0.0000, 0.0000) 9 O 3.202877 0.008765 22.701393 ( 0.0000, 0.0000, 0.0000) 10 O 1.240606 1.530701 21.375213 ( 0.0000, 0.0000, 0.0000) 11 O 5.149746 1.530587 21.376646 ( 0.0000, 0.0000, 0.0000) 12 O 0.019867 0.067516 25.904971 ( 0.0000, 0.0000, 0.0000) 13 O 4.447938 1.527882 24.761787 ( 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 3.193921 3.109309 20.170856 ( 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 -0.004435 2.917507 23.308570 ( 0.0000, 0.0000, 0.0000) 23 O 3.196610 3.088970 22.564058 ( 0.0000, 0.0000, 0.0000) 24 O 1.230989 4.668287 21.430166 ( 0.0000, 0.0000, 0.0000) 25 O 5.157765 4.667875 21.424188 ( 0.0000, 0.0000, 0.0000) 26 O 0.041707 3.141476 25.913315 ( 0.0000, 0.0000, 0.0000) 27 O 4.470716 4.643765 24.730106 ( 0.0000, 0.0000, 0.0000) 28 O 1.956718 4.674874 24.641081 ( 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 3.196840 6.213873 20.155823 ( 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 -0.003253 6.198691 23.398539 ( 0.0000, 0.0000, 0.0000) 38 O 3.207563 6.215057 22.761119 ( 0.0000, 0.0000, 0.0000) 39 O 1.245473 7.755486 21.422734 ( 0.0000, 0.0000, 0.0000) 40 O 5.150527 7.756416 21.419345 ( 0.0000, 0.0000, 0.0000) 41 O 0.014581 6.335522 25.975994 ( 0.0000, 0.0000, 0.0000) 42 O 4.438179 7.788774 24.595172 ( 0.0000, 0.0000, 0.0000) 43 O 1.971466 7.787532 24.597161 ( 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 -0.001537 -0.009677 21.406053 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195247 1.540122 21.437771 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207128 0.013060 24.910223 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.009262 1.530729 24.596966 ( 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 -0.004431 3.099879 21.435894 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.193930 4.667393 21.453675 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190018 3.140093 25.134526 ( 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 -0.001323 6.214216 21.419829 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199312 7.762398 21.468612 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.206924 6.198100 24.818254 ( 0.0000, 0.0000, 0.0000) 69 O 3.197574 6.306444 26.499805 ( 0.0000, 0.0000, 0.0000) 70 O 2.987953 3.133903 26.776630 ( 0.0000, 0.0000, 0.0000) 71 O 3.194592 -0.112433 26.586526 ( 0.0000, 0.0000, 0.0000) 72 O 1.969786 1.507826 24.699545 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.008357 7.888424 24.882002 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.007694 4.960194 24.853189 ( 0.0000, 0.0000, 0.0000) 75 H 0.669021 3.007636 26.654062 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 18:49:13 -1.96 +inf -548.378085 3 1 iter: 2 18:50:14 -1.51 -2.13 -608.672273 37 1 iter: 3 18:51:16 -1.99 -1.25 -553.533756 36 1 iter: 4 18:52:16 -2.08 -1.77 -547.799071 4 1 iter: 5 18:53:17 -2.79 -2.69 -547.722309 3 1 iter: 6 18:54:18 -3.32 -2.80 -547.700442 3 1 iter: 7 18:55:18 -3.46 -3.04 -547.682665 3 1 iter: 8 18:56:19 -4.14 -2.90 -547.703844 3 1 iter: 9 18:57:20 -4.11 -2.95 -547.687214 3 1 iter: 10 18:58:20 -4.32 -3.18 -547.682856 3 1 iter: 11 18:59:21 -4.54 -3.22 -547.680522 2 1 iter: 12 19:00:21 -4.84 -3.25 -547.675063 3 1 iter: 13 19:01:22 -5.01 -3.54 -547.677149 3 1 iter: 14 19:02:23 -4.83 -3.42 -547.672884 2 1 iter: 15 19:03:23 -5.07 -3.73 -547.672128 3 1 iter: 16 19:04:24 -5.49 -3.83 -547.673296 3 1 iter: 17 19:05:25 -5.69 -3.95 -547.672981 2 1 iter: 18 19:06:26 -5.92 -4.03 -547.671929 2 1 iter: 19 19:07:26 -6.25 -3.88 -547.672655 2 1 iter: 20 19:08:27 -6.53 -4.16 -547.672487 2 1 iter: 21 19:09:28 -6.45 -4.13 -547.672055 2 1 iter: 22 19:10:28 -6.55 -4.18 -547.672486 2 1 iter: 23 19:11:29 -6.54 -4.22 -547.672802 2 1 iter: 24 19:12:30 -6.77 -4.43 -547.672396 2 1 iter: 25 19:13:30 -6.91 -4.31 -547.672752 2 1 iter: 26 19:14:31 -7.10 -4.51 -547.672900 2 1 iter: 27 19:15:32 -7.33 -4.55 -547.672754 2 1 iter: 28 19:16:32 -7.39 -4.59 -547.672881 2 1 iter: 29 19:17:33 -7.37 -4.66 -547.673126 2 1 iter: 30 19:18:33 -7.64 -4.49 -547.672818 2 1 Converged after 30 iterations. Dipole moment: (-64.371337, -43.872485, -0.437907) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +441.151245 Potential: -607.685572 External: +0.000000 XC: -405.830081 Entropy (-ST): -1.678352 Local: +25.530766 -------------------------- Free energy: -548.511994 Extrapolated: -547.672818 Dipole-layer corrected work functions: 5.685683, 7.014255 eV Fermi level: -6.34997 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45944 0.49952 0 338 -6.40428 0.42169 0 339 -6.39111 0.40095 0 340 -6.31375 0.27363 1 337 -6.41767 0.44205 1 338 -6.39299 0.40395 1 339 -6.37483 0.37456 1 340 -6.33272 0.30466 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00274 0.03903 -0.33239 1 O -0.00032 0.02041 0.49247 2 O -0.45722 -0.00690 -0.65585 3 O 0.46002 -0.00570 -0.65584 4 O -0.00243 -0.02059 0.03519 5 O 0.00641 -0.13745 0.21084 6 O -0.04589 0.00293 -0.02871 7 O 0.04449 -0.00116 -0.03379 8 O 0.01624 -0.05971 -0.06388 9 O 0.01825 0.05194 0.00454 10 O -0.01560 0.01073 -0.01377 11 O 0.02190 0.00400 -0.03277 12 O -0.03473 -0.06712 -0.08875 13 O 0.13101 0.00658 -0.15852 14 O 0.00207 -0.03753 -0.34156 15 O 0.00155 -0.01060 0.50837 16 O -0.45011 0.01064 -0.66275 17 O 0.45105 0.01037 -0.66224 18 O -0.00281 0.01549 0.09248 19 O -0.00367 -0.12665 0.23490 20 O -0.02495 -0.01510 -0.05172 21 O 0.02420 -0.01327 -0.05543 22 O 0.00003 -0.01377 0.04331 23 O 0.01223 0.04200 -0.15665 24 O 0.01343 0.02917 -0.00070 25 O -0.00703 0.03229 -0.01367 26 O 0.00506 0.00161 0.03028 27 O 0.06305 0.04885 0.01663 28 O -0.04859 0.00693 0.09464 29 O 0.00252 -0.05293 -0.40002 30 O 0.00029 0.00324 0.48307 31 O -0.45360 -0.00346 -0.67138 32 O 0.45273 -0.00307 -0.67120 33 O 0.00335 0.00087 0.13530 34 O -0.00080 -0.02485 0.42133 35 O 0.01134 0.00496 -0.07781 36 O -0.01035 0.00587 -0.07923 37 O -0.01132 -0.04021 0.07979 38 O -0.00590 -0.02603 -0.04627 39 O -0.02552 0.00349 -0.00586 40 O 0.01643 -0.00214 -0.00621 41 O 0.02626 0.11143 0.18108 42 O 0.02213 0.04455 0.00950 43 O -0.01790 0.03254 0.01031 44 O 0.00020 -0.00594 1.42708 45 O 0.00052 0.00435 1.40086 46 O 0.00029 -0.00050 1.43734 47 Ru 0.00008 -0.00384 1.64584 48 Ru -0.00419 0.03321 -2.38203 49 Ru -0.00094 -0.12479 0.29224 50 Ru 0.00313 0.06508 -0.34813 51 Ru -0.00267 -0.01039 0.02290 52 Ru -0.00297 -0.08652 0.00271 53 Ru 0.00186 -0.07194 0.04426 54 Ru -0.00842 -0.01874 0.14228 55 Ru -0.00020 0.01022 1.64383 56 Ru -0.00141 -0.04489 -2.39449 57 Ru -0.00187 0.03497 0.25286 58 Ru -0.00174 0.12323 -0.33234 59 Ru 0.00143 0.02406 0.04309 60 Ru 0.00957 0.03999 0.03150 61 Ti -0.00823 0.09652 0.09802 62 Ru -0.00007 0.00146 1.66624 63 Ru 0.00060 0.01365 -2.40634 64 Ru -0.00132 0.04118 0.27490 65 Ru -0.00433 -0.05849 -0.35120 66 Ru 0.00817 0.02712 0.07953 67 Ru -0.00085 0.00194 -0.03454 68 Ru -0.02816 -0.05845 0.06173 69 O -0.01359 0.05503 0.05814 70 O 0.05460 0.01508 -0.05052 71 O -0.00807 -0.03748 0.08424 72 O -0.16268 0.12065 -0.07211 73 Ti -0.01271 0.03256 -0.02164 74 Ti -0.04110 -0.18421 -0.03057 75 H -0.00045 0.05350 -0.01045 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196865 -0.011590 20.160525 ( 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 -0.002027 0.005604 23.348868 ( 0.0000, 0.0000, 0.0000) 9 O 3.202899 0.009001 22.702454 ( 0.0000, 0.0000, 0.0000) 10 O 1.239954 1.531904 21.374895 ( 0.0000, 0.0000, 0.0000) 11 O 5.150678 1.531718 21.375762 ( 0.0000, 0.0000, 0.0000) 12 O 0.018273 0.062460 25.899479 ( 0.0000, 0.0000, 0.0000) 13 O 4.448894 1.526287 24.752010 ( 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 3.194034 3.109763 20.171123 ( 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 -0.005068 2.921106 23.311314 ( 0.0000, 0.0000, 0.0000) 23 O 3.197037 3.089285 22.558967 ( 0.0000, 0.0000, 0.0000) 24 O 1.230793 4.669216 21.430422 ( 0.0000, 0.0000, 0.0000) 25 O 5.158476 4.668929 21.424342 ( 0.0000, 0.0000, 0.0000) 26 O 0.040369 3.139907 25.914675 ( 0.0000, 0.0000, 0.0000) 27 O 4.470391 4.647015 24.722415 ( 0.0000, 0.0000, 0.0000) 28 O 1.954431 4.675320 24.639962 ( 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 3.196866 6.214411 20.157176 ( 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 -0.003312 6.199548 23.399706 ( 0.0000, 0.0000, 0.0000) 38 O 3.206791 6.214954 22.759284 ( 0.0000, 0.0000, 0.0000) 39 O 1.246442 7.755790 21.421579 ( 0.0000, 0.0000, 0.0000) 40 O 5.149411 7.756535 21.418207 ( 0.0000, 0.0000, 0.0000) 41 O 0.014076 6.330475 25.977854 ( 0.0000, 0.0000, 0.0000) 42 O 4.437474 7.788433 24.595424 ( 0.0000, 0.0000, 0.0000) 43 O 1.970750 7.787445 24.597133 ( 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 -0.001526 -0.009803 21.405929 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195390 1.538557 21.436418 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206448 0.013046 24.909803 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008635 1.526809 24.595986 ( 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 -0.004289 3.100906 21.436846 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194298 4.668670 21.452786 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190992 3.141816 25.126466 ( 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 -0.001107 6.215687 21.419700 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199219 7.763393 21.468686 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205461 6.197979 24.819095 ( 0.0000, 0.0000, 0.0000) 69 O 3.196871 6.301156 26.500597 ( 0.0000, 0.0000, 0.0000) 70 O 2.997087 3.133156 26.767490 ( 0.0000, 0.0000, 0.0000) 71 O 3.194389 -0.108503 26.586681 ( 0.0000, 0.0000, 0.0000) 72 O 1.967005 1.508475 24.695038 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007488 7.881153 24.881364 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006389 4.953744 24.848999 ( 0.0000, 0.0000, 0.0000) 75 H 0.673437 3.009607 26.649872 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:20:45 -2.68 +inf -547.822092 3 1 iter: 2 19:21:46 -2.41 -2.57 -559.150998 3 1 iter: 3 19:22:47 -2.70 -1.58 -547.799708 4 1 iter: 4 19:23:48 -3.18 -2.57 -547.684085 3 1 iter: 5 19:24:49 -3.75 -3.27 -547.686081 3 1 iter: 6 19:25:49 -4.37 -3.38 -547.675973 3 1 iter: 7 19:26:50 -4.75 -3.61 -547.674241 2 1 iter: 8 19:27:52 -4.91 -3.45 -547.678678 3 1 iter: 9 19:28:52 -5.32 -3.54 -547.676429 2 1 iter: 10 19:29:53 -5.31 -3.85 -547.676964 2 1 iter: 11 19:30:53 -5.47 -3.78 -547.674677 2 1 iter: 12 19:31:54 -5.69 -3.96 -547.675664 2 1 iter: 13 19:32:55 -5.96 -4.08 -547.674849 2 1 iter: 14 19:33:56 -6.14 -4.09 -547.676459 2 1 iter: 15 19:34:56 -6.52 -4.08 -547.675319 2 1 iter: 16 19:35:57 -6.89 -4.32 -547.675599 2 1 iter: 17 19:36:58 -7.18 -4.44 -547.675784 2 1 iter: 18 19:37:58 -7.10 -4.48 -547.675650 2 1 iter: 19 19:38:59 -7.29 -4.72 -547.675683 2 1 iter: 20 19:40:00 -7.32 -4.61 -547.675732 2 1 iter: 21 19:41:01 -7.39 -4.75 -547.675264 2 1 iter: 22 19:42:01 -7.60 -4.42 -547.675484 2 1 Converged after 22 iterations. Dipole moment: (-64.086160, -43.789557, -0.437327) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +441.573159 Potential: -608.043350 External: +0.000000 XC: -405.899880 Entropy (-ST): -1.680123 Local: +25.534648 -------------------------- Free energy: -548.515546 Extrapolated: -547.675484 Dipole-layer corrected work functions: 5.685450, 7.012262 eV Fermi level: -6.34886 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45755 0.49854 0 338 -6.40242 0.42053 0 339 -6.38906 0.39946 0 340 -6.31509 0.27759 1 337 -6.41669 0.44224 1 338 -6.39179 0.40381 1 339 -6.37422 0.37537 1 340 -6.33182 0.30500 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00271 0.03947 -0.33478 1 O -0.00033 0.02051 0.49247 2 O -0.45841 -0.00697 -0.65425 3 O 0.46122 -0.00578 -0.65423 4 O -0.00230 -0.01758 0.02875 5 O 0.00660 -0.13633 0.20630 6 O -0.04643 0.00343 -0.02906 7 O 0.04518 -0.00061 -0.03401 8 O 0.01343 -0.03917 -0.02526 9 O 0.01909 0.04579 0.00633 10 O -0.01455 0.00450 -0.00954 11 O 0.02175 -0.00059 -0.02670 12 O -0.02046 -0.04443 -0.03119 13 O 0.08328 0.03866 -0.06306 14 O 0.00204 -0.03540 -0.34293 15 O 0.00154 -0.01040 0.50843 16 O -0.45135 0.01053 -0.66095 17 O 0.45234 0.01026 -0.66045 18 O -0.00444 0.01138 0.06971 19 O -0.00301 -0.11727 0.23581 20 O -0.02737 -0.01401 -0.05078 21 O 0.02664 -0.01209 -0.05465 22 O -0.00099 -0.03752 0.02535 23 O 0.01043 0.03411 -0.09210 24 O 0.01098 0.02481 0.00533 25 O -0.00675 0.02772 -0.00728 26 O -0.03466 -0.00857 -0.00832 27 O 0.03611 -0.00757 0.06291 28 O -0.02396 -0.00447 0.09602 29 O 0.00248 -0.05264 -0.40205 30 O 0.00030 0.00276 0.48349 31 O -0.45464 -0.00329 -0.66983 32 O 0.45379 -0.00287 -0.66962 33 O 0.00267 -0.00016 0.09806 34 O -0.00008 -0.02067 0.41990 35 O 0.01089 0.00398 -0.07759 36 O -0.00996 0.00476 -0.07886 37 O -0.01124 -0.05611 0.06173 38 O -0.00811 -0.01803 -0.00842 39 O -0.03037 0.00203 0.01098 40 O 0.02501 -0.00181 0.01019 41 O 0.00729 0.05319 0.09144 42 O 0.00287 0.03628 0.01210 43 O -0.00394 0.02682 0.01180 44 O 0.00020 -0.00610 1.43008 45 O 0.00050 0.00415 1.40247 46 O 0.00025 -0.00015 1.43897 47 Ru 0.00009 -0.00359 1.64717 48 Ru -0.00413 0.03436 -2.37985 49 Ru -0.00082 -0.12493 0.28072 50 Ru 0.00290 0.06604 -0.34560 51 Ru -0.00218 -0.00301 0.00462 52 Ru -0.00181 -0.06132 -0.00061 53 Ru -0.00610 -0.04501 0.02586 54 Ru -0.00503 0.02099 0.09780 55 Ru -0.00018 0.00975 1.64542 56 Ru -0.00143 -0.04522 -2.39020 57 Ru -0.00210 0.03266 0.25382 58 Ru -0.00187 0.11596 -0.32856 59 Ru 0.00161 0.01068 0.03716 60 Ru 0.00764 0.02774 0.02372 61 Ti 0.00834 0.04369 -0.00038 62 Ru -0.00006 0.00155 1.66802 63 Ru 0.00062 0.01272 -2.40387 64 Ru -0.00135 0.04497 0.27863 65 Ru -0.00444 -0.05813 -0.35264 66 Ru 0.00574 0.01489 0.07719 67 Ru -0.00076 0.00610 -0.03806 68 Ru -0.02600 -0.01510 0.02780 69 O -0.01381 0.06400 0.05486 70 O -0.02218 0.02201 0.06310 71 O -0.00050 -0.03267 0.05601 72 O -0.09072 0.10382 -0.01671 73 Ti -0.01269 -0.00991 -0.01863 74 Ti -0.02846 -0.06993 0.06518 75 H 0.01876 0.04481 0.02779 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196869 -0.012410 20.161407 ( 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 -0.001720 0.005060 23.350004 ( 0.0000, 0.0000, 0.0000) 9 O 3.203766 0.009727 22.704357 ( 0.0000, 0.0000, 0.0000) 10 O 1.239445 1.532088 21.373683 ( 0.0000, 0.0000, 0.0000) 11 O 5.151195 1.531893 21.374372 ( 0.0000, 0.0000, 0.0000) 12 O 0.018703 0.062825 25.899976 ( 0.0000, 0.0000, 0.0000) 13 O 4.450799 1.526662 24.751310 ( 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 3.193562 3.109985 20.172073 ( 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 -0.005353 2.919040 23.312290 ( 0.0000, 0.0000, 0.0000) 23 O 3.198034 3.089406 22.555076 ( 0.0000, 0.0000, 0.0000) 24 O 1.230905 4.670117 21.430848 ( 0.0000, 0.0000, 0.0000) 25 O 5.158559 4.669797 21.424119 ( 0.0000, 0.0000, 0.0000) 26 O 0.038844 3.141894 25.917776 ( 0.0000, 0.0000, 0.0000) 27 O 4.471672 4.648508 24.727710 ( 0.0000, 0.0000, 0.0000) 28 O 1.953272 4.675720 24.644066 ( 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 3.196892 6.215016 20.159341 ( 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 -0.003839 6.196320 23.402613 ( 0.0000, 0.0000, 0.0000) 38 O 3.207037 6.214364 22.761276 ( 0.0000, 0.0000, 0.0000) 39 O 1.247032 7.755639 21.421906 ( 0.0000, 0.0000, 0.0000) 40 O 5.148737 7.756396 21.418333 ( 0.0000, 0.0000, 0.0000) 41 O 0.015068 6.335084 25.983396 ( 0.0000, 0.0000, 0.0000) 42 O 4.438786 7.789589 24.594359 ( 0.0000, 0.0000, 0.0000) 43 O 1.970063 7.788667 24.596015 ( 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 -0.001641 -0.010078 21.406853 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195334 1.536836 21.436616 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206866 0.012547 24.912423 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008748 1.526630 24.598446 ( 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 -0.004328 3.101897 21.438289 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194494 4.669447 21.453674 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.191001 3.143665 25.133800 ( 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 -0.000979 6.216575 21.420590 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199242 7.763225 21.470233 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205174 6.196913 24.820882 ( 0.0000, 0.0000, 0.0000) 69 O 3.196870 6.306636 26.502490 ( 0.0000, 0.0000, 0.0000) 70 O 2.992780 3.134540 26.773596 ( 0.0000, 0.0000, 0.0000) 71 O 3.194540 -0.111518 26.589632 ( 0.0000, 0.0000, 0.0000) 72 O 1.965581 1.510074 24.695376 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007706 7.883867 24.880452 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.006180 4.955664 24.853489 ( 0.0000, 0.0000, 0.0000) 75 H 0.672468 3.011025 26.652833 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 19:44:13 -2.93 +inf -547.679172 3 1 iter: 2 19:45:14 -3.17 -3.02 -548.629811 3 1 iter: 3 19:46:15 -3.49 -2.16 -547.704022 3 1 iter: 4 19:47:15 -4.06 -2.93 -547.690385 3 1 iter: 5 19:48:16 -4.97 -3.18 -547.687219 3 1 iter: 6 19:49:17 -5.04 -3.39 -547.681142 2 1 iter: 7 19:50:17 -5.31 -3.67 -547.683212 3 1 iter: 8 19:51:18 -5.14 -3.62 -547.680230 2 1 iter: 9 19:52:19 -5.54 -3.96 -547.681104 2 1 iter: 10 19:53:19 -5.54 -3.85 -547.679530 2 1 iter: 11 19:54:20 -5.83 -3.78 -547.680345 2 1 iter: 12 19:55:21 -6.05 -4.14 -547.680542 2 1 iter: 13 19:56:21 -6.35 -4.34 -547.680186 2 1 iter: 14 19:57:22 -6.69 -4.41 -547.680770 2 1 iter: 15 19:58:22 -6.88 -4.41 -547.680570 2 1 iter: 16 19:59:23 -6.92 -4.53 -547.679873 2 1 iter: 17 20:00:23 -7.04 -4.10 -547.680513 2 1 iter: 18 20:01:24 -7.56 -4.65 -547.680447 2 1 Converged after 18 iterations. Dipole moment: (-64.068259, -43.471143, -0.437858) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +440.854390 Potential: -607.469460 External: +0.000000 XC: -405.768899 Entropy (-ST): -1.679270 Local: +25.543157 -------------------------- Free energy: -548.520082 Extrapolated: -547.680447 Dipole-layer corrected work functions: 5.685430, 7.013852 eV Fermi level: -6.34964 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45736 0.49731 0 338 -6.40401 0.42179 0 339 -6.38857 0.39741 0 340 -6.31500 0.27616 1 337 -6.41750 0.44228 1 338 -6.39263 0.40390 1 339 -6.37457 0.37466 1 340 -6.33191 0.30386 Gap: 0.037 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00264 0.03995 -0.33564 1 O -0.00041 0.02102 0.49532 2 O -0.45807 -0.00681 -0.65402 3 O 0.46083 -0.00562 -0.65400 4 O -0.00344 -0.01962 0.01113 5 O 0.00631 -0.14191 0.21352 6 O -0.04778 0.00373 -0.02714 7 O 0.04636 -0.00075 -0.03268 8 O 0.01345 -0.01999 -0.04300 9 O 0.01535 0.04260 0.00356 10 O -0.01367 0.00131 0.00285 11 O 0.02373 -0.00308 -0.02058 12 O -0.02560 -0.02150 -0.00235 13 O 0.01564 0.03751 -0.03328 14 O 0.00201 -0.03439 -0.34340 15 O 0.00183 -0.01032 0.51034 16 O -0.45120 0.01034 -0.66054 17 O 0.45225 0.01004 -0.66004 18 O -0.00390 0.00903 0.04378 19 O -0.00264 -0.11179 0.24464 20 O -0.02891 -0.01337 -0.04776 21 O 0.02782 -0.01085 -0.05216 22 O 0.00450 -0.01335 0.01963 23 O 0.00238 0.02777 -0.03835 24 O 0.00526 0.02241 0.01166 25 O 0.00035 0.02675 0.00117 26 O -0.00616 -0.03400 -0.02497 27 O -0.00634 -0.03046 0.05449 28 O 0.00130 -0.02191 0.09888 29 O 0.00237 -0.05311 -0.40308 30 O 0.00025 0.00252 0.48664 31 O -0.45437 -0.00322 -0.66956 32 O 0.45355 -0.00274 -0.66930 33 O 0.00068 -0.00665 0.05374 34 O 0.00112 -0.01643 0.42795 35 O 0.01095 0.00295 -0.07610 36 O -0.01015 0.00349 -0.07722 37 O -0.01129 -0.02708 0.03247 38 O -0.00325 -0.01148 -0.01533 39 O -0.04135 0.00591 0.02267 40 O 0.03939 0.00052 0.02230 41 O 0.01508 0.05761 0.02497 42 O -0.03346 0.01813 0.02150 43 O 0.02645 0.00507 0.01863 44 O 0.00015 -0.00630 1.42964 45 O 0.00059 0.00436 1.40143 46 O 0.00021 -0.00024 1.43820 47 Ru 0.00009 -0.00302 1.64586 48 Ru -0.00414 0.03528 -2.38019 49 Ru -0.00057 -0.12719 0.28455 50 Ru 0.00315 0.06609 -0.33930 51 Ru 0.00074 0.00824 -0.01781 52 Ru -0.00008 -0.03017 -0.00215 53 Ru -0.01093 -0.01610 0.03019 54 Ru 0.00037 0.05190 0.06299 55 Ru -0.00017 0.00970 1.64385 56 Ru -0.00159 -0.04621 -2.38993 57 Ru -0.00303 0.03281 0.26184 58 Ru -0.00184 0.11369 -0.32206 59 Ru 0.00341 -0.00429 0.02394 60 Ru 0.00528 0.01240 0.01245 61 Ti 0.00574 0.02308 0.00340 62 Ru -0.00006 0.00115 1.66670 63 Ru 0.00068 0.01261 -2.40350 64 Ru -0.00111 0.04697 0.29249 65 Ru -0.00411 -0.05606 -0.34699 66 Ru 0.00262 -0.00189 0.07639 67 Ru -0.00144 0.01418 -0.03513 68 Ru -0.01645 0.04476 0.04374 69 O -0.01521 0.07155 0.03735 70 O 0.01787 0.01139 0.03910 71 O -0.00536 -0.02720 0.02727 72 O -0.02710 0.08483 0.00778 73 Ti -0.01213 -0.07809 0.01801 74 Ti -0.02025 -0.01375 0.09370 75 H 0.00858 0.04936 0.01824 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196853 -0.014246 20.164182 ( 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 -0.001441 0.007505 23.350117 ( 0.0000, 0.0000, 0.0000) 9 O 3.205862 0.011825 22.709090 ( 0.0000, 0.0000, 0.0000) 10 O 1.239074 1.532952 21.371373 ( 0.0000, 0.0000, 0.0000) 11 O 5.151778 1.532790 21.371624 ( 0.0000, 0.0000, 0.0000) 12 O 0.019852 0.064279 25.900101 ( 0.0000, 0.0000, 0.0000) 13 O 4.453551 1.527856 24.753092 ( 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 3.192496 3.110333 20.175304 ( 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 -0.005635 2.916096 23.313200 ( 0.0000, 0.0000, 0.0000) 23 O 3.200269 3.089452 22.553222 ( 0.0000, 0.0000, 0.0000) 24 O 1.231633 4.671837 21.431923 ( 0.0000, 0.0000, 0.0000) 25 O 5.158313 4.671469 21.423839 ( 0.0000, 0.0000, 0.0000) 26 O 0.033985 3.145129 25.923386 ( 0.0000, 0.0000, 0.0000) 27 O 4.473203 4.650472 24.741886 ( 0.0000, 0.0000, 0.0000) 28 O 1.951927 4.675794 24.654434 ( 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 3.196889 6.215882 20.163911 ( 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 -0.005263 6.188923 23.409245 ( 0.0000, 0.0000, 0.0000) 38 O 3.208056 6.213161 22.766017 ( 0.0000, 0.0000, 0.0000) 39 O 1.246572 7.755474 21.425154 ( 0.0000, 0.0000, 0.0000) 40 O 5.149153 7.756179 21.421140 ( 0.0000, 0.0000, 0.0000) 41 O 0.017775 6.345728 25.994985 ( 0.0000, 0.0000, 0.0000) 42 O 4.440843 7.791816 24.592190 ( 0.0000, 0.0000, 0.0000) 43 O 1.969800 7.790739 24.593620 ( 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 -0.001814 -0.009441 21.407882 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195308 1.534312 21.438832 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207732 0.011229 24.917512 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008852 1.529042 24.603229 ( 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 -0.004245 3.103530 21.440026 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.194895 4.670005 21.456828 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190837 3.146860 25.148151 ( 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 6.217368 21.424211 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199344 7.762954 21.473688 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.205072 6.196674 24.825034 ( 0.0000, 0.0000, 0.0000) 69 O 3.196546 6.320223 26.505963 ( 0.0000, 0.0000, 0.0000) 70 O 2.985449 3.137175 26.785280 ( 0.0000, 0.0000, 0.0000) 71 O 3.195008 -0.117317 26.594744 ( 0.0000, 0.0000, 0.0000) 72 O 1.963570 1.513423 24.697688 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.008503 7.886181 24.880650 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005747 4.959683 24.866265 ( 0.0000, 0.0000, 0.0000) 75 H 0.668860 3.016935 26.657260 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:03:36 -2.30 +inf -547.902242 3 1 iter: 2 20:04:37 -1.97 -2.37 -570.659075 3 1 iter: 3 20:05:38 -2.20 -1.45 -547.980207 4 1 iter: 4 20:06:39 -2.79 -2.52 -547.729625 3 1 iter: 5 20:07:39 -3.47 -2.96 -547.715086 3 1 iter: 6 20:08:40 -3.84 -3.10 -547.703002 3 1 iter: 7 20:09:41 -4.03 -3.16 -547.685118 3 1 iter: 8 20:10:41 -4.67 -3.32 -547.716928 3 1 iter: 9 20:11:42 -4.75 -2.94 -547.689011 3 1 iter: 10 20:12:42 -4.78 -3.55 -547.686270 2 1 iter: 11 20:13:43 -5.02 -3.70 -547.686566 2 1 iter: 12 20:14:44 -5.17 -3.75 -547.685073 3 1 iter: 13 20:15:44 -5.36 -3.75 -547.686457 3 1 iter: 14 20:16:45 -5.35 -3.80 -547.697846 3 1 iter: 15 20:17:46 -5.26 -3.21 -547.684671 2 1 iter: 16 20:18:46 -5.94 -3.72 -547.685639 2 1 iter: 17 20:19:47 -6.18 -4.05 -547.685793 2 1 iter: 18 20:20:48 -6.36 -4.11 -547.685856 2 1 iter: 19 20:21:48 -6.38 -4.27 -547.686500 2 1 iter: 20 20:22:49 -6.54 -4.41 -547.686655 2 1 iter: 21 20:23:49 -6.87 -4.27 -547.685595 2 1 iter: 22 20:24:50 -6.73 -4.08 -547.686490 2 1 iter: 23 20:25:50 -6.87 -4.54 -547.686363 2 1 iter: 24 20:26:51 -7.04 -4.75 -547.686365 2 1 iter: 25 20:27:52 -7.44 -4.68 -547.686443 2 1 Converged after 25 iterations. Dipole moment: (-63.989522, -43.267133, -0.436935) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +439.504098 Potential: -606.368172 External: +0.000000 XC: -405.533402 Entropy (-ST): -1.678091 Local: +25.550079 -------------------------- Free energy: -548.525488 Extrapolated: -547.686443 Dipole-layer corrected work functions: 5.685229, 7.010851 eV Fermi level: -6.34804 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45483 0.49613 0 338 -6.40389 0.42407 0 339 -6.38570 0.39537 0 340 -6.31070 0.27181 1 337 -6.41615 0.44266 1 338 -6.39145 0.40457 1 339 -6.37235 0.37364 1 340 -6.32941 0.30237 Gap: 0.038 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00255 0.03978 -0.33600 1 O -0.00058 0.02122 0.50247 2 O -0.45747 -0.00705 -0.65455 3 O 0.46017 -0.00587 -0.65448 4 O -0.00452 -0.02397 -0.02582 5 O 0.00600 -0.14989 0.22336 6 O -0.05014 0.00401 -0.02304 7 O 0.04837 -0.00105 -0.02946 8 O 0.01295 -0.01439 -0.01116 9 O 0.01443 0.03398 -0.01920 10 O -0.00572 -0.00651 0.01817 11 O 0.01862 -0.00829 -0.01523 12 O -0.03294 -0.00890 0.02534 13 O -0.07078 0.02898 0.00528 14 O 0.00200 -0.03137 -0.34237 15 O 0.00248 -0.01028 0.51551 16 O -0.45100 0.01042 -0.66074 17 O 0.45217 0.01007 -0.66024 18 O -0.00062 0.00513 0.00940 19 O -0.00162 -0.10389 0.25604 20 O -0.03220 -0.01296 -0.04385 21 O 0.03049 -0.00968 -0.04938 22 O 0.00885 -0.00006 0.00782 23 O -0.01272 0.01856 -0.01736 24 O -0.00523 0.01380 0.02135 25 O 0.01125 0.01881 0.01655 26 O -0.03152 -0.02109 -0.02706 27 O -0.06284 -0.03397 -0.00317 28 O 0.01538 -0.05300 0.09810 29 O 0.00218 -0.05450 -0.40334 30 O 0.00016 0.00266 0.49423 31 O -0.45389 -0.00299 -0.66979 32 O 0.45309 -0.00243 -0.66947 33 O -0.00272 -0.01128 -0.02290 34 O 0.00321 -0.00865 0.45476 35 O 0.01015 0.00149 -0.07479 36 O -0.00960 0.00169 -0.07581 37 O -0.00884 0.00812 -0.00720 38 O 0.00839 -0.00475 -0.02149 39 O -0.03652 0.00828 0.02143 40 O 0.04077 0.00256 0.02132 41 O 0.00895 -0.01545 -0.04028 42 O -0.06592 0.00822 0.04110 43 O 0.04159 0.00056 0.02139 44 O 0.00008 -0.00711 1.43033 45 O 0.00070 0.00481 1.40190 46 O 0.00015 0.00011 1.43824 47 Ru 0.00007 -0.00305 1.64446 48 Ru -0.00418 0.03560 -2.37719 49 Ru -0.00003 -0.13064 0.29744 50 Ru 0.00366 0.06521 -0.33196 51 Ru 0.00351 0.02306 -0.04366 52 Ru 0.00591 0.02948 -0.00464 53 Ru -0.01761 0.04566 0.00244 54 Ru 0.00163 0.02501 -0.03934 55 Ru -0.00013 0.00991 1.64235 56 Ru -0.00189 -0.04648 -2.38613 57 Ru -0.00582 0.03285 0.28606 58 Ru -0.00192 0.11424 -0.31053 59 Ru 0.00449 -0.02260 0.01656 60 Ru 0.00343 -0.01811 -0.00786 61 Ti 0.00342 0.00276 -0.06764 62 Ru -0.00003 0.00116 1.66598 63 Ru 0.00084 0.01233 -2.40022 64 Ru -0.00051 0.05050 0.31654 65 Ru -0.00376 -0.05702 -0.33618 66 Ru -0.00208 -0.02340 0.05219 67 Ru 0.00106 0.02334 -0.03296 68 Ru -0.00697 0.08929 0.03367 69 O -0.01618 0.04486 0.03132 70 O 0.03532 0.01523 0.08298 71 O -0.01513 -0.04976 0.02237 72 O 0.05615 0.04983 0.04620 73 Ti -0.01348 -0.08992 0.03312 74 Ti -0.00598 0.03512 0.04425 75 H 0.02244 0.04087 0.03524 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196769 -0.015138 20.164488 ( 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 -0.001106 0.007485 23.349814 ( 0.0000, 0.0000, 0.0000) 9 O 3.206668 0.013036 22.709946 ( 0.0000, 0.0000, 0.0000) 10 O 1.238806 1.533073 21.371062 ( 0.0000, 0.0000, 0.0000) 11 O 5.152322 1.532872 21.370604 ( 0.0000, 0.0000, 0.0000) 12 O 0.019499 0.064245 25.900327 ( 0.0000, 0.0000, 0.0000) 13 O 4.453402 1.528646 24.753151 ( 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 3.192216 3.110552 20.176485 ( 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 -0.005558 2.915218 23.313674 ( 0.0000, 0.0000, 0.0000) 23 O 3.200645 3.089898 22.551786 ( 0.0000, 0.0000, 0.0000) 24 O 1.231737 4.672575 21.432544 ( 0.0000, 0.0000, 0.0000) 25 O 5.158440 4.672285 21.424011 ( 0.0000, 0.0000, 0.0000) 26 O 0.032403 3.145632 25.924580 ( 0.0000, 0.0000, 0.0000) 27 O 4.472753 4.650510 24.745345 ( 0.0000, 0.0000, 0.0000) 28 O 1.951742 4.674962 24.658817 ( 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 3.196853 6.215927 20.165003 ( 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 -0.005784 6.187123 23.410926 ( 0.0000, 0.0000, 0.0000) 38 O 3.208413 6.212715 22.766730 ( 0.0000, 0.0000, 0.0000) 39 O 1.245829 7.755574 21.426222 ( 0.0000, 0.0000, 0.0000) 40 O 5.149929 7.756159 21.422098 ( 0.0000, 0.0000, 0.0000) 41 O 0.018609 6.348307 25.997668 ( 0.0000, 0.0000, 0.0000) 42 O 4.440323 7.792639 24.592358 ( 0.0000, 0.0000, 0.0000) 43 O 1.970356 7.791381 24.593412 ( 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 -0.001809 -0.008978 21.407450 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195391 1.533869 21.439203 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207659 0.011362 24.918897 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008887 1.529942 24.604198 ( 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 -0.004151 3.103621 21.440897 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195078 4.670022 21.457481 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190863 3.147999 25.150698 ( 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 -0.000778 6.217294 21.426099 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199385 7.763279 21.473890 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204820 6.197972 24.826713 ( 0.0000, 0.0000, 0.0000) 69 O 3.196167 6.324388 26.507510 ( 0.0000, 0.0000, 0.0000) 70 O 2.984243 3.138062 26.789619 ( 0.0000, 0.0000, 0.0000) 71 O 3.194862 -0.119694 26.596664 ( 0.0000, 0.0000, 0.0000) 72 O 1.963564 1.515420 24.698796 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.008426 7.885520 24.881141 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.005435 4.960778 24.869952 ( 0.0000, 0.0000, 0.0000) 75 H 0.668331 3.019118 26.658893 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:30:03 -3.28 +inf -547.882093 3 1 iter: 2 20:31:05 -2.10 -2.39 -568.204776 3 1 iter: 3 20:32:06 -2.34 -1.48 -547.951629 4 1 iter: 4 20:33:06 -2.97 -2.51 -547.722099 3 1 iter: 5 20:34:07 -3.55 -3.03 -547.704838 3 1 iter: 6 20:35:08 -3.88 -3.26 -547.690371 3 1 iter: 7 20:36:08 -4.35 -3.70 -547.688709 3 1 iter: 8 20:37:09 -4.99 -3.75 -547.697385 2 1 iter: 9 20:38:10 -5.08 -3.31 -547.689325 2 1 iter: 10 20:39:10 -5.44 -3.92 -547.689694 2 1 iter: 11 20:40:11 -5.71 -3.86 -547.688719 2 1 iter: 12 20:41:12 -5.99 -4.02 -547.688831 2 1 iter: 13 20:42:12 -5.95 -4.09 -547.687857 2 1 iter: 14 20:43:13 -6.36 -4.29 -547.688967 2 1 iter: 15 20:44:13 -6.26 -3.95 -547.687548 2 1 iter: 16 20:45:14 -6.84 -4.33 -547.687953 2 1 iter: 17 20:46:15 -7.00 -4.60 -547.687725 2 1 iter: 18 20:47:15 -7.08 -4.51 -547.687968 2 1 iter: 19 20:48:16 -7.24 -4.78 -547.688004 2 1 iter: 20 20:49:17 -7.46 -4.90 -547.688047 2 1 Converged after 20 iterations. Dipole moment: (-63.928611, -43.137779, -0.437537) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.989069 Potential: -605.958389 External: +0.000000 XC: -405.431476 Entropy (-ST): -1.678216 Local: +25.551857 -------------------------- Free energy: -548.527155 Extrapolated: -547.688047 Dipole-layer corrected work functions: 5.685395, 7.012844 eV Fermi level: -6.34912 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45532 0.49538 0 338 -6.40546 0.42483 0 339 -6.38619 0.39441 0 340 -6.31081 0.27025 1 337 -6.41738 0.44287 1 338 -6.39251 0.40454 1 339 -6.37332 0.37348 1 340 -6.33037 0.30217 Gap: 0.038 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00251 0.03944 -0.33661 1 O -0.00055 0.02083 0.50379 2 O -0.45803 -0.00711 -0.65413 3 O 0.46071 -0.00595 -0.65405 4 O -0.00397 -0.01911 -0.02963 5 O 0.00639 -0.15197 0.21918 6 O -0.05126 0.00452 -0.02077 7 O 0.04935 -0.00070 -0.02751 8 O 0.01129 -0.00426 0.00392 9 O 0.01294 0.02847 -0.02327 10 O 0.00624 -0.00783 0.01928 11 O 0.00571 -0.00757 -0.01475 12 O -0.02989 -0.00799 0.01457 13 O -0.07741 0.02213 0.01606 14 O 0.00198 -0.03041 -0.34257 15 O 0.00262 -0.01014 0.51673 16 O -0.45173 0.01041 -0.66018 17 O 0.45293 0.01006 -0.65967 18 O 0.00225 0.00353 -0.01298 19 O -0.00098 -0.10070 0.26082 20 O -0.03336 -0.01310 -0.04193 21 O 0.03146 -0.00953 -0.04783 22 O 0.00852 0.00653 -0.00266 23 O -0.01312 0.01195 0.00003 24 O -0.00486 0.00542 0.02467 25 O 0.01022 0.00906 0.02215 26 O -0.01982 -0.01335 0.01187 27 O -0.05337 -0.01578 -0.00226 28 O 0.00067 -0.05457 0.09036 29 O 0.00206 -0.05469 -0.40402 30 O 0.00015 0.00262 0.49512 31 O -0.45452 -0.00288 -0.66935 32 O 0.45374 -0.00229 -0.66900 33 O -0.00344 -0.00829 -0.03803 34 O 0.00405 -0.00694 0.46488 35 O 0.00990 0.00055 -0.07392 36 O -0.00946 0.00059 -0.07503 37 O -0.00746 0.01665 0.00896 38 O 0.00513 -0.00220 -0.01426 39 O -0.02297 0.00677 0.01849 40 O 0.02903 0.00316 0.01795 41 O -0.00034 -0.03753 -0.05025 42 O -0.05217 0.00024 0.03951 43 O 0.02544 0.00071 0.01821 44 O 0.00007 -0.00723 1.42858 45 O 0.00068 0.00511 1.39980 46 O 0.00014 0.00010 1.43621 47 Ru 0.00007 -0.00319 1.64569 48 Ru -0.00417 0.03588 -2.37845 49 Ru -0.00022 -0.13151 0.29584 50 Ru 0.00364 0.06696 -0.33224 51 Ru 0.00568 0.01488 -0.03281 52 Ru 0.00710 0.03593 -0.01238 53 Ru -0.01799 0.06902 0.02153 54 Ru 0.00129 -0.00712 -0.04981 55 Ru -0.00011 0.00998 1.64350 56 Ru -0.00193 -0.04651 -2.38680 57 Ru -0.00651 0.03260 0.29155 58 Ru -0.00182 0.11530 -0.30599 59 Ru 0.00521 -0.01374 0.00567 60 Ru 0.00191 -0.01217 -0.01785 61 Ti -0.00620 -0.01202 0.01141 62 Ru -0.00003 0.00125 1.66744 63 Ru 0.00084 0.01212 -2.40117 64 Ru -0.00054 0.05151 0.32091 65 Ru -0.00347 -0.06002 -0.33357 66 Ru -0.00165 -0.02033 0.02739 67 Ru 0.00158 0.01900 -0.02162 68 Ru -0.00505 0.07091 0.02252 69 O -0.01819 0.03726 0.01598 70 O 0.04059 0.00546 0.01969 71 O -0.01722 -0.04297 -0.01321 72 O 0.06070 0.03075 0.05573 73 Ti -0.01237 -0.05687 0.02213 74 Ti -0.00287 0.02528 0.01445 75 H 0.00401 0.03976 0.00965 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196554 -0.017155 20.164515 ( 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 -0.000313 0.007690 23.349661 ( 0.0000, 0.0000, 0.0000) 9 O 3.208483 0.015770 22.711337 ( 0.0000, 0.0000, 0.0000) 10 O 1.238630 1.533190 21.370748 ( 0.0000, 0.0000, 0.0000) 11 O 5.153223 1.532978 21.368318 ( 0.0000, 0.0000, 0.0000) 12 O 0.018433 0.064061 25.900814 ( 0.0000, 0.0000, 0.0000) 13 O 4.451385 1.530438 24.753943 ( 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 3.191731 3.110999 20.178074 ( 0.0000, 0.0000, 0.0000) 19 O -0.000000 3.108715 19.440864 ( 0.0000, 0.0000, 0.0000) 20 O 4.440869 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 21 O 1.954532 4.663072 18.197695 ( 0.0000, 0.0000, 0.0000) 22 O -0.005291 2.913667 23.314268 ( 0.0000, 0.0000, 0.0000) 23 O 3.201201 3.090780 22.549577 ( 0.0000, 0.0000, 0.0000) 24 O 1.231849 4.673964 21.434305 ( 0.0000, 0.0000, 0.0000) 25 O 5.158873 4.673856 21.424873 ( 0.0000, 0.0000, 0.0000) 26 O 0.028669 3.146679 25.927806 ( 0.0000, 0.0000, 0.0000) 27 O 4.470893 4.650684 24.752358 ( 0.0000, 0.0000, 0.0000) 28 O 1.951272 4.672280 24.668950 ( 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 3.196700 6.215982 20.166051 ( 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 -0.006933 6.183909 23.414726 ( 0.0000, 0.0000, 0.0000) 38 O 3.209179 6.211858 22.768343 ( 0.0000, 0.0000, 0.0000) 39 O 1.244308 7.755836 21.428707 ( 0.0000, 0.0000, 0.0000) 40 O 5.151674 7.756173 21.424327 ( 0.0000, 0.0000, 0.0000) 41 O 0.020097 6.352391 26.002093 ( 0.0000, 0.0000, 0.0000) 42 O 4.438676 7.794112 24.593254 ( 0.0000, 0.0000, 0.0000) 43 O 1.971584 7.792704 24.593132 ( 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 -0.001664 -0.007929 21.406185 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195717 1.533792 21.439590 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.207220 0.013232 24.922312 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008984 1.531273 24.605081 ( 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 -0.003859 3.103748 21.442520 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195448 4.669933 21.458256 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190641 3.149745 25.157408 ( 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 -0.000745 6.216866 21.429708 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199514 7.764171 21.474339 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.204294 6.201566 24.830158 ( 0.0000, 0.0000, 0.0000) 69 O 3.195067 6.333209 26.510594 ( 0.0000, 0.0000, 0.0000) 70 O 2.982457 3.139752 26.797698 ( 0.0000, 0.0000, 0.0000) 71 O 3.194270 -0.125061 26.599643 ( 0.0000, 0.0000, 0.0000) 72 O 1.964986 1.519347 24.702253 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.008124 7.883866 24.882360 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004895 4.963200 24.877307 ( 0.0000, 0.0000, 0.0000) 75 H 0.667079 3.024223 26.661975 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 20:51:29 -2.72 +inf -547.742021 3 1 iter: 2 20:52:30 -2.51 -2.65 -554.049004 4 1 iter: 3 20:53:30 -2.73 -1.73 -547.742941 3 1 iter: 4 20:54:31 -3.39 -2.88 -547.709733 3 1 iter: 5 20:55:32 -4.20 -3.06 -547.701008 3 1 iter: 6 20:56:32 -4.50 -3.33 -547.694796 3 1 iter: 7 20:57:33 -4.81 -3.55 -547.692209 2 1 iter: 8 20:58:33 -4.98 -3.71 -547.691471 2 1 iter: 9 20:59:34 -5.33 -3.83 -547.691032 2 1 iter: 10 21:00:34 -5.56 -3.90 -547.690972 2 1 iter: 11 21:01:35 -5.65 -3.81 -547.691006 3 1 iter: 12 21:02:36 -5.80 -3.98 -547.690449 2 1 iter: 13 21:03:36 -6.03 -4.08 -547.693684 2 1 iter: 14 21:04:37 -6.19 -3.73 -547.690679 2 1 iter: 15 21:05:38 -6.66 -4.34 -547.690702 2 1 iter: 16 21:06:38 -6.97 -4.34 -547.690820 2 1 iter: 17 21:07:39 -6.93 -4.50 -547.691046 2 1 iter: 18 21:08:39 -7.12 -4.51 -547.690728 2 1 iter: 19 21:09:40 -7.08 -4.45 -547.691277 2 1 iter: 20 21:10:41 -7.56 -4.53 -547.690969 2 1 Converged after 20 iterations. Dipole moment: (-63.762919, -42.959082, -0.438317) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.334645 Potential: -605.440671 External: +0.000000 XC: -405.298199 Entropy (-ST): -1.677469 Local: +25.551990 -------------------------- Free energy: -548.529703 Extrapolated: -547.690969 Dipole-layer corrected work functions: 5.685382, 7.015199 eV Fermi level: -6.35029 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45576 0.49445 0 338 -6.40718 0.42567 0 339 -6.38654 0.39309 0 340 -6.30973 0.26664 1 337 -6.41890 0.44340 1 338 -6.39366 0.40450 1 339 -6.37427 0.37311 1 340 -6.33145 0.30202 Gap: 0.037 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00243 0.03829 -0.33712 1 O -0.00041 0.01998 0.50569 2 O -0.45757 -0.00722 -0.65424 3 O 0.46019 -0.00609 -0.65409 4 O -0.00106 0.00379 -0.02703 5 O 0.00743 -0.15512 0.20868 6 O -0.05248 0.00506 -0.01810 7 O 0.05022 -0.00024 -0.02525 8 O 0.00269 0.01051 0.01745 9 O 0.00648 0.00661 -0.03374 10 O 0.02783 -0.00600 0.01862 11 O -0.02246 -0.00190 -0.00780 12 O -0.02093 -0.00324 -0.01429 13 O -0.04112 0.00281 0.01874 14 O 0.00198 -0.02856 -0.34280 15 O 0.00289 -0.01006 0.51813 16 O -0.45160 0.01037 -0.65998 17 O 0.45283 0.01004 -0.65945 18 O 0.00963 -0.00025 -0.05097 19 O 0.00075 -0.09673 0.27462 20 O -0.03433 -0.01355 -0.04100 21 O 0.03204 -0.00973 -0.04768 22 O 0.00457 0.01849 -0.01827 23 O -0.01373 -0.00226 0.03313 24 O 0.00007 -0.01648 0.01752 25 O 0.00222 -0.01745 0.02446 26 O -0.00147 -0.02088 0.04233 27 O -0.01640 0.03008 -0.01119 28 O -0.02604 -0.01571 0.06145 29 O 0.00187 -0.05518 -0.40479 30 O 0.00021 0.00245 0.49559 31 O -0.45426 -0.00262 -0.66938 32 O 0.45352 -0.00202 -0.66897 33 O -0.00328 -0.00259 -0.04781 34 O 0.00551 -0.00489 0.49353 35 O 0.01062 -0.00092 -0.07520 36 O -0.01037 -0.00111 -0.07676 37 O -0.00167 0.04608 0.02611 38 O -0.00568 0.00692 -0.01188 39 O 0.00491 0.00345 0.00278 40 O -0.00142 0.00445 -0.00174 41 O -0.01742 -0.05774 -0.04373 42 O -0.00780 -0.00439 0.02753 43 O -0.01743 0.01558 0.00838 44 O 0.00008 -0.00735 1.42822 45 O 0.00060 0.00569 1.39895 46 O 0.00010 0.00014 1.43546 47 Ru 0.00009 -0.00364 1.64563 48 Ru -0.00411 0.03640 -2.37897 49 Ru -0.00071 -0.13408 0.29286 50 Ru 0.00344 0.07050 -0.33220 51 Ru 0.00836 -0.00178 0.00325 52 Ru 0.00878 0.02906 -0.02023 53 Ru -0.01509 0.07485 0.02377 54 Ru -0.00435 -0.04124 -0.02124 55 Ru -0.00008 0.01018 1.64327 56 Ru -0.00196 -0.04668 -2.38636 57 Ru -0.00754 0.03241 0.29884 58 Ru -0.00156 0.11831 -0.29711 59 Ru 0.00619 0.00527 -0.01126 60 Ru 0.00025 0.01224 -0.02028 61 Ti -0.00972 -0.01499 0.07990 62 Ru -0.00001 0.00151 1.66794 63 Ru 0.00079 0.01197 -2.40135 64 Ru -0.00069 0.05376 0.32671 65 Ru -0.00298 -0.06661 -0.32806 66 Ru 0.00113 -0.00421 -0.00681 67 Ru 0.00266 0.00379 0.00456 68 Ru -0.00964 0.00473 0.01328 69 O -0.02631 0.03051 -0.00604 70 O 0.05190 -0.02359 -0.02818 71 O -0.01568 -0.01010 -0.03517 72 O 0.03233 -0.00569 0.05686 73 Ti -0.01114 0.01619 -0.00386 74 Ti -0.00568 -0.03222 -0.05974 75 H -0.01900 0.02642 -0.02606 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196476 -0.017380 20.163757 ( 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 -0.000078 0.007695 23.349386 ( 0.0000, 0.0000, 0.0000) 9 O 3.208765 0.016447 22.710468 ( 0.0000, 0.0000, 0.0000) 10 O 1.239045 1.533159 21.371351 ( 0.0000, 0.0000, 0.0000) 11 O 5.153127 1.532975 21.367944 ( 0.0000, 0.0000, 0.0000) 12 O 0.017377 0.063148 25.899947 ( 0.0000, 0.0000, 0.0000) 13 O 4.449915 1.530926 24.753252 ( 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 3.191938 3.111130 20.177552 ( 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 -0.005126 2.914587 23.314231 ( 0.0000, 0.0000, 0.0000) 23 O 3.200806 3.091139 22.550058 ( 0.0000, 0.0000, 0.0000) 24 O 1.231842 4.673933 21.434872 ( 0.0000, 0.0000, 0.0000) 25 O 5.159050 4.673898 21.425515 ( 0.0000, 0.0000, 0.0000) 26 O 0.027928 3.145616 25.927732 ( 0.0000, 0.0000, 0.0000) 27 O 4.469775 4.650866 24.750997 ( 0.0000, 0.0000, 0.0000) 28 O 1.950842 4.671215 24.671002 ( 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 3.196620 6.215791 20.165289 ( 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 -0.007069 6.184949 23.415254 ( 0.0000, 0.0000, 0.0000) 38 O 3.209043 6.211891 22.767472 ( 0.0000, 0.0000, 0.0000) 39 O 1.243824 7.756054 21.429000 ( 0.0000, 0.0000, 0.0000) 40 O 5.152263 7.756307 21.424564 ( 0.0000, 0.0000, 0.0000) 41 O 0.019730 6.350092 26.000740 ( 0.0000, 0.0000, 0.0000) 42 O 4.437526 7.794112 24.594460 ( 0.0000, 0.0000, 0.0000) 43 O 1.971758 7.792942 24.593709 ( 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 -0.001469 -0.007622 21.405641 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.195962 1.534537 21.439110 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.206583 0.014994 24.922418 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008808 1.530643 24.604275 ( 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 -0.003664 3.103596 21.442529 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195546 4.669983 21.457761 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190622 3.149476 25.155838 ( 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 -0.000722 6.216573 21.430508 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199562 7.764676 21.473661 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.203826 6.202787 24.830694 ( 0.0000, 0.0000, 0.0000) 69 O 3.194268 6.333216 26.510963 ( 0.0000, 0.0000, 0.0000) 70 O 2.985300 3.139391 26.796518 ( 0.0000, 0.0000, 0.0000) 71 O 3.193779 -0.125084 26.599100 ( 0.0000, 0.0000, 0.0000) 72 O 1.965814 1.520244 24.703260 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.007601 7.881701 24.882574 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.004504 4.961495 24.876400 ( 0.0000, 0.0000, 0.0000) 75 H 0.667604 3.025626 26.660982 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:12:52 -3.63 +inf -547.733768 3 1 iter: 2 21:13:53 -3.12 -2.94 -549.838269 3 1 iter: 3 21:14:54 -3.29 -1.90 -547.700255 3 1 iter: 4 21:15:54 -4.01 -3.41 -547.700432 2 1 iter: 5 21:16:55 -4.80 -3.49 -547.693739 3 1 iter: 6 21:17:56 -5.21 -3.68 -547.692049 3 1 iter: 7 21:18:57 -5.56 -3.85 -547.691914 2 1 iter: 8 21:19:57 -5.88 -3.93 -547.691094 2 1 iter: 9 21:20:58 -5.91 -3.85 -547.692234 2 1 iter: 10 21:21:58 -6.15 -4.24 -547.692150 2 1 iter: 11 21:22:59 -6.26 -4.33 -547.692351 2 1 iter: 12 21:24:00 -6.36 -4.19 -547.691730 2 1 iter: 13 21:25:00 -6.67 -4.49 -547.692157 2 1 iter: 14 21:26:01 -7.15 -4.64 -547.691939 2 1 iter: 15 21:27:02 -7.45 -4.86 -547.691953 2 1 Converged after 15 iterations. Dipole moment: (-63.646515, -43.069161, -0.438413) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.583383 Potential: -605.643083 External: +0.000000 XC: -405.339936 Entropy (-ST): -1.677841 Local: +25.546603 -------------------------- Free energy: -548.530874 Extrapolated: -547.691953 Dipole-layer corrected work functions: 5.685281, 7.015386 eV Fermi level: -6.35033 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45602 0.49473 0 338 -6.40685 0.42510 0 339 -6.38696 0.39370 0 340 -6.30981 0.26671 1 337 -6.41891 0.44335 1 338 -6.39367 0.40445 1 339 -6.37448 0.37339 1 340 -6.33180 0.30253 Gap: 0.037 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00239 0.03824 -0.33692 1 O -0.00029 0.01991 0.50532 2 O -0.45769 -0.00713 -0.65418 3 O 0.46029 -0.00600 -0.65401 4 O -0.00012 0.00457 -0.01480 5 O 0.00860 -0.15260 0.20728 6 O -0.05194 0.00495 -0.01884 7 O 0.04965 0.00005 -0.02540 8 O 0.00082 0.00915 0.01154 9 O 0.00676 0.01033 -0.02750 10 O 0.02198 -0.00249 0.01349 11 O -0.01680 0.00165 -0.01148 12 O -0.01679 -0.00404 -0.01964 13 O -0.01255 -0.00356 0.01377 14 O 0.00207 -0.02906 -0.34273 15 O 0.00275 -0.01020 0.51795 16 O -0.45172 0.01021 -0.65997 17 O 0.45294 0.00990 -0.65944 18 O 0.00646 0.00301 -0.03910 19 O 0.00183 -0.09656 0.27265 20 O -0.03335 -0.01367 -0.04208 21 O 0.03120 -0.01028 -0.04857 22 O 0.00422 0.00042 -0.01070 23 O -0.01119 0.00322 0.01560 24 O 0.00111 -0.01159 0.01567 25 O 0.00156 -0.01280 0.02308 26 O -0.02347 -0.00401 0.04074 27 O -0.01663 0.03129 -0.00398 28 O -0.03630 -0.00703 0.06698 29 O 0.00188 -0.05475 -0.40412 30 O 0.00029 0.00216 0.49518 31 O -0.45440 -0.00255 -0.66940 32 O 0.45367 -0.00196 -0.66898 33 O -0.00252 0.00220 -0.03221 34 O 0.00576 -0.00692 0.49185 35 O 0.01116 -0.00088 -0.07656 36 O -0.01089 -0.00097 -0.07830 37 O -0.00379 0.03729 0.02420 38 O -0.00879 0.00434 -0.00553 39 O 0.01000 0.00187 0.00252 40 O -0.00761 0.00303 -0.00324 41 O -0.01551 -0.04335 -0.01068 42 O 0.00240 -0.00357 0.02260 43 O -0.02493 0.01771 0.00427 44 O 0.00012 -0.00698 1.43030 45 O 0.00050 0.00576 1.40091 46 O 0.00012 -0.00013 1.43764 47 Ru 0.00011 -0.00359 1.64660 48 Ru -0.00404 0.03657 -2.37779 49 Ru -0.00129 -0.13459 0.28669 50 Ru 0.00307 0.07197 -0.33367 51 Ru 0.00625 -0.00573 0.01812 52 Ru 0.00704 0.02096 -0.01604 53 Ru -0.00446 0.03155 0.00155 54 Ru -0.00824 -0.02861 -0.00308 55 Ru -0.00007 0.01013 1.64422 56 Ru -0.00186 -0.04678 -2.38509 57 Ru -0.00750 0.03250 0.29071 58 Ru -0.00160 0.11992 -0.29689 59 Ru 0.00485 0.00282 -0.01260 60 Ru 0.00030 0.01145 -0.01264 61 Ti -0.00567 0.00706 0.08254 62 Ru -0.00001 0.00143 1.66881 63 Ru 0.00070 0.01204 -2.39985 64 Ru -0.00108 0.05366 0.31891 65 Ru -0.00308 -0.07000 -0.32855 66 Ru 0.00112 0.00388 -0.01266 67 Ru 0.00307 -0.00531 0.00547 68 Ru -0.01073 -0.01705 0.00020 69 O -0.03208 0.03491 0.00896 70 O 0.04469 -0.01774 -0.01068 71 O -0.01674 -0.01448 -0.00500 72 O 0.00094 -0.00258 0.05226 73 Ti -0.00950 0.03381 -0.01187 74 Ti -0.00596 -0.04842 -0.06339 75 H -0.01496 0.02041 -0.02169 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196107 -0.019627 20.161546 ( 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 0.001197 0.008795 23.348697 ( 0.0000, 0.0000, 0.0000) 9 O 3.211534 0.021080 22.709059 ( 0.0000, 0.0000, 0.0000) 10 O 1.240830 1.533399 21.372879 ( 0.0000, 0.0000, 0.0000) 11 O 5.153034 1.533461 21.364240 ( 0.0000, 0.0000, 0.0000) 12 O 0.013129 0.060123 25.896669 ( 0.0000, 0.0000, 0.0000) 13 O 4.444259 1.533506 24.752167 ( 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 3.192211 3.112013 20.176388 ( 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 -0.004444 2.915941 23.314519 ( 0.0000, 0.0000, 0.0000) 23 O 3.200138 3.092857 22.550115 ( 0.0000, 0.0000, 0.0000) 24 O 1.232072 4.674785 21.438574 ( 0.0000, 0.0000, 0.0000) 25 O 5.159938 4.675041 21.428821 ( 0.0000, 0.0000, 0.0000) 26 O 0.020514 3.143648 25.932212 ( 0.0000, 0.0000, 0.0000) 27 O 4.464623 4.653302 24.754050 ( 0.0000, 0.0000, 0.0000) 28 O 1.947567 4.666106 24.688557 ( 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 3.196181 6.215581 20.163438 ( 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 -0.008712 6.185641 23.421611 ( 0.0000, 0.0000, 0.0000) 38 O 3.209049 6.211345 22.766878 ( 0.0000, 0.0000, 0.0000) 39 O 1.241704 7.756931 21.432423 ( 0.0000, 0.0000, 0.0000) 40 O 5.154927 7.756787 21.427324 ( 0.0000, 0.0000, 0.0000) 41 O 0.019655 6.346184 26.001969 ( 0.0000, 0.0000, 0.0000) 42 O 4.433423 7.795402 24.598951 ( 0.0000, 0.0000, 0.0000) 43 O 1.972154 7.795626 24.594763 ( 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 -0.000612 -0.005947 21.403930 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197190 1.536966 21.437896 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204389 0.022332 24.925802 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007997 1.529141 24.602958 ( 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 -0.002682 3.103690 21.443598 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196214 4.670560 21.457065 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190384 3.150946 25.160290 ( 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 -0.000559 6.215782 21.435604 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199931 7.766613 21.473046 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201590 6.208326 24.835515 ( 0.0000, 0.0000, 0.0000) 69 O 3.189840 6.343036 26.515342 ( 0.0000, 0.0000, 0.0000) 70 O 2.993174 3.139422 26.800685 ( 0.0000, 0.0000, 0.0000) 71 O 3.191436 -0.130216 26.600663 ( 0.0000, 0.0000, 0.0000) 72 O 1.968863 1.525935 24.710802 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005646 7.874965 24.883772 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.002614 4.957083 24.879097 ( 0.0000, 0.0000, 0.0000) 75 H 0.667618 3.035501 26.660267 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:29:13 -2.43 +inf -547.708215 3 1 iter: 2 21:30:14 -3.16 -3.12 -548.063145 3 1 iter: 3 21:31:15 -3.65 -2.27 -547.695152 3 1 iter: 4 21:32:16 -4.24 -3.37 -547.694317 3 1 iter: 5 21:33:17 -4.67 -3.37 -547.690290 3 1 iter: 6 21:34:17 -4.74 -3.41 -547.690704 2 1 iter: 7 21:35:18 -4.84 -3.57 -547.691670 2 1 iter: 8 21:36:19 -5.17 -3.74 -547.692740 2 1 iter: 9 21:37:19 -5.43 -3.81 -547.691068 2 1 iter: 10 21:38:20 -5.36 -3.26 -547.692674 2 1 iter: 11 21:39:25 -5.56 -3.94 -547.692547 2 1 iter: 12 21:40:26 -6.08 -4.21 -547.692741 2 1 iter: 13 21:41:26 -6.45 -4.24 -547.692418 2 1 iter: 14 21:42:27 -6.59 -4.22 -547.693228 2 1 iter: 15 21:43:28 -6.66 -4.13 -547.691554 2 1 iter: 16 21:44:28 -6.67 -3.88 -547.692588 2 1 iter: 17 21:45:29 -6.92 -4.42 -547.692616 2 1 iter: 18 21:46:29 -7.12 -4.46 -547.692312 2 1 iter: 19 21:47:30 -6.97 -4.50 -547.692196 2 1 iter: 20 21:48:30 -7.41 -4.65 -547.692550 2 1 Converged after 20 iterations. Dipole moment: (-62.984988, -43.327041, -0.440188) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.680372 Potential: -605.740230 External: +0.000000 XC: -405.336492 Entropy (-ST): -1.678049 Local: +25.542825 -------------------------- Free energy: -548.531574 Extrapolated: -547.692550 Dipole-layer corrected work functions: 5.685424, 7.020917 eV Fermi level: -6.35317 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45880 0.49466 0 338 -6.40910 0.42419 0 339 -6.38998 0.39400 0 340 -6.31134 0.26462 1 337 -6.42205 0.44380 1 338 -6.39611 0.40382 1 339 -6.37730 0.37336 1 340 -6.33527 0.30357 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00230 0.03595 -0.33738 1 O 0.00016 0.01885 0.50369 2 O -0.45737 -0.00700 -0.65466 3 O 0.45983 -0.00596 -0.65438 4 O 0.00825 0.04400 0.03647 5 O 0.01251 -0.15122 0.19337 6 O -0.05088 0.00503 -0.01849 7 O 0.04859 0.00087 -0.02459 8 O -0.01709 0.00216 -0.00339 9 O -0.01842 -0.02770 -0.00093 10 O 0.01592 0.01019 -0.00152 11 O -0.01770 0.01580 0.00513 12 O 0.01702 0.03021 -0.02329 13 O 0.09998 -0.01856 0.00365 14 O 0.00214 -0.02738 -0.34304 15 O 0.00254 -0.01064 0.51502 16 O -0.45160 0.00990 -0.66038 17 O 0.45279 0.00971 -0.65982 18 O 0.00272 0.01303 -0.02900 19 O 0.00573 -0.09178 0.28579 20 O -0.03159 -0.01403 -0.04461 21 O 0.02950 -0.01114 -0.05155 22 O -0.00571 -0.03301 0.00750 23 O -0.00252 0.00178 0.01372 24 O 0.00901 -0.02171 -0.01734 25 O -0.00645 -0.03362 0.00896 26 O -0.03498 -0.01971 -0.00443 27 O 0.02814 0.06831 -0.01025 28 O -0.04273 0.17257 -0.05106 29 O 0.00172 -0.05403 -0.40398 30 O 0.00066 0.00133 0.49216 31 O -0.45422 -0.00222 -0.67001 32 O 0.45358 -0.00166 -0.66954 33 O 0.00340 0.02220 0.02443 34 O 0.00753 -0.00884 0.53240 35 O 0.01363 -0.00163 -0.08022 36 O -0.01343 -0.00170 -0.08298 37 O -0.00036 0.02758 -0.00857 38 O -0.02084 0.01676 0.03002 39 O 0.03651 -0.00868 -0.01462 40 O -0.04245 0.00054 -0.02501 41 O -0.02416 -0.00675 0.03058 42 O 0.05797 0.01064 0.00376 43 O -0.06238 0.04301 -0.02187 44 O 0.00026 -0.00651 1.43021 45 O 0.00015 0.00638 1.40034 46 O 0.00017 -0.00032 1.43772 47 Ru 0.00020 -0.00401 1.64519 48 Ru -0.00371 0.03724 -2.38033 49 Ru -0.00279 -0.13853 0.27410 50 Ru 0.00120 0.07672 -0.33672 51 Ru 0.00090 -0.02411 0.07201 52 Ru 0.00259 -0.01205 -0.01417 53 Ru 0.01242 -0.08424 -0.01097 54 Ru -0.01311 0.01326 0.08489 55 Ru 0.00002 0.01009 1.64298 56 Ru -0.00163 -0.04720 -2.38676 57 Ru -0.00683 0.03375 0.27891 58 Ru -0.00163 0.12525 -0.28809 59 Ru 0.00241 0.01034 -0.02877 60 Ru 0.00009 0.03190 0.00779 61 Ti 0.02251 0.03876 0.05986 62 Ru 0.00005 0.00170 1.66811 63 Ru 0.00038 0.01242 -2.40209 64 Ru -0.00235 0.05568 0.30973 65 Ru -0.00317 -0.08138 -0.32246 66 Ru 0.00306 0.03479 -0.03916 67 Ru 0.00282 -0.03247 0.02404 68 Ru -0.02925 -0.08741 0.00457 69 O -0.03495 0.00659 0.03098 70 O -0.01753 -0.02523 0.03482 71 O -0.01097 0.04996 0.01390 72 O -0.12781 -0.01366 -0.00537 73 Ti -0.00531 0.07150 -0.03885 74 Ti -0.01362 -0.05117 -0.07344 75 H -0.01274 -0.01132 -0.00416 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196326 -0.018188 20.162509 ( 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 0.000521 0.008233 23.349395 ( 0.0000, 0.0000, 0.0000) 9 O 3.210124 0.018752 22.709136 ( 0.0000, 0.0000, 0.0000) 10 O 1.240357 1.533191 21.372400 ( 0.0000, 0.0000, 0.0000) 11 O 5.152741 1.533216 21.365978 ( 0.0000, 0.0000, 0.0000) 12 O 0.015028 0.061938 25.898281 ( 0.0000, 0.0000, 0.0000) 13 O 4.447344 1.532194 24.753096 ( 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 3.192208 3.111689 20.176092 ( 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 -0.004731 2.914974 23.314264 ( 0.0000, 0.0000, 0.0000) 23 O 3.200202 3.092095 22.550255 ( 0.0000, 0.0000, 0.0000) 24 O 1.231996 4.674027 21.436863 ( 0.0000, 0.0000, 0.0000) 25 O 5.159501 4.674051 21.427589 ( 0.0000, 0.0000, 0.0000) 26 O 0.023893 3.144305 25.930328 ( 0.0000, 0.0000, 0.0000) 27 O 4.467103 4.652841 24.752370 ( 0.0000, 0.0000, 0.0000) 28 O 1.948473 4.669627 24.680564 ( 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 3.196380 6.215793 20.163883 ( 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 -0.007931 6.186165 23.418604 ( 0.0000, 0.0000, 0.0000) 38 O 3.208802 6.211805 22.767154 ( 0.0000, 0.0000, 0.0000) 39 O 1.243066 7.756482 21.430577 ( 0.0000, 0.0000, 0.0000) 40 O 5.153297 7.756607 21.425664 ( 0.0000, 0.0000, 0.0000) 41 O 0.019316 6.347490 26.000933 ( 0.0000, 0.0000, 0.0000) 42 O 4.435705 7.794808 24.597211 ( 0.0000, 0.0000, 0.0000) 43 O 1.971304 7.794826 24.594271 ( 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 -0.000925 -0.007007 21.405399 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196706 1.536094 21.438095 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205409 0.018999 24.924232 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008254 1.529560 24.603981 ( 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 -0.003081 3.103682 21.442776 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195880 4.670622 21.457196 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190550 3.150419 25.159773 ( 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 -0.000610 6.216354 21.432740 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199805 7.765428 21.473429 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.202362 6.204940 24.833312 ( 0.0000, 0.0000, 0.0000) 69 O 3.191381 6.338839 26.513491 ( 0.0000, 0.0000, 0.0000) 70 O 2.989523 3.139049 26.799207 ( 0.0000, 0.0000, 0.0000) 71 O 3.192240 -0.127766 26.599849 ( 0.0000, 0.0000, 0.0000) 72 O 1.966806 1.523061 24.707952 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006403 7.879311 24.882786 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003390 4.958761 24.876431 ( 0.0000, 0.0000, 0.0000) 75 H 0.667335 3.030636 26.660675 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 21:50:43 -3.03 +inf -547.693233 3 1 iter: 2 21:51:43 -3.75 -3.21 -547.717010 3 1 iter: 3 21:52:45 -4.29 -2.92 -547.730881 3 1 iter: 4 21:53:45 -4.65 -2.91 -547.694002 3 1 iter: 5 21:54:46 -5.27 -3.72 -547.695031 2 1 iter: 6 21:55:47 -5.21 -3.76 -547.693807 2 1 iter: 7 21:56:47 -5.37 -3.93 -547.694231 2 1 iter: 8 21:57:48 -5.70 -4.02 -547.693915 2 1 iter: 9 21:58:49 -5.93 -4.00 -547.694182 2 1 iter: 10 21:59:49 -5.99 -3.93 -547.692722 2 1 iter: 11 22:00:50 -6.12 -3.81 -547.695336 2 1 iter: 12 22:01:50 -6.49 -4.00 -547.693853 2 1 iter: 13 22:02:51 -6.77 -4.42 -547.693932 2 1 iter: 14 22:03:51 -6.98 -4.54 -547.693751 2 1 iter: 15 22:04:51 -7.04 -4.38 -547.693824 2 1 iter: 16 22:05:52 -7.31 -4.56 -547.693794 2 1 iter: 17 22:06:52 -7.10 -4.54 -547.694933 2 1 iter: 18 22:07:53 -7.08 -4.18 -547.693841 2 1 iter: 19 22:08:53 -7.45 -4.69 -547.694107 2 1 Converged after 19 iterations. Dipole moment: (-63.260654, -43.238968, -0.439218) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.679810 Potential: -605.729707 External: +0.000000 XC: -405.350701 Entropy (-ST): -1.677996 Local: +25.545489 -------------------------- Free energy: -548.533105 Extrapolated: -547.694107 Dipole-layer corrected work functions: 5.685005, 7.017556 eV Fermi level: -6.35128 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45715 0.49497 0 338 -6.40755 0.42472 0 339 -6.38801 0.39387 0 340 -6.31018 0.26579 1 337 -6.42003 0.44361 1 338 -6.39438 0.40407 1 339 -6.37533 0.37323 1 340 -6.33307 0.30306 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00228 0.03726 -0.33717 1 O -0.00003 0.01915 0.50331 2 O -0.45727 -0.00712 -0.65414 3 O 0.45978 -0.00602 -0.65393 4 O 0.00328 0.01216 0.01101 5 O 0.01119 -0.15193 0.20892 6 O -0.05120 0.00484 -0.01917 7 O 0.04902 0.00032 -0.02540 8 O -0.00712 0.01322 -0.00354 9 O -0.00123 0.00226 -0.01572 10 O 0.00942 0.00337 0.00509 11 O -0.00794 0.00782 -0.00902 12 O -0.00481 0.01621 -0.00678 13 O 0.01971 -0.01473 0.00720 14 O 0.00220 -0.02885 -0.34261 15 O 0.00254 -0.01026 0.51551 16 O -0.45137 0.01034 -0.65992 17 O 0.45255 0.01009 -0.65938 18 O 0.00288 0.00809 -0.02125 19 O 0.00404 -0.09370 0.27649 20 O -0.03180 -0.01325 -0.04345 21 O 0.02981 -0.01022 -0.04995 22 O -0.00047 -0.00760 -0.00035 23 O -0.00507 0.00873 0.00388 24 O -0.00044 -0.00647 0.00134 25 O 0.00290 -0.00855 0.01750 26 O -0.04297 0.01537 0.01263 27 O -0.01265 0.02982 -0.00104 28 O -0.02989 0.04643 0.02199 29 O 0.00183 -0.05402 -0.40353 30 O 0.00051 0.00202 0.49285 31 O -0.45406 -0.00263 -0.66930 32 O 0.45337 -0.00208 -0.66888 33 O 0.00028 0.00694 -0.00350 34 O 0.00683 -0.00905 0.50299 35 O 0.01251 -0.00092 -0.07822 36 O -0.01217 -0.00084 -0.08022 37 O -0.00711 0.03551 -0.00244 38 O -0.01274 0.00596 0.01071 39 O 0.01677 -0.00111 -0.00107 40 O -0.01655 -0.00004 -0.00861 41 O -0.01689 -0.02102 -0.00929 42 O 0.01448 -0.01116 0.01320 43 O -0.02362 0.01300 -0.01318 44 O 0.00020 -0.00739 1.43119 45 O 0.00034 0.00637 1.40183 46 O 0.00017 -0.00004 1.43885 47 Ru 0.00019 -0.00425 1.64588 48 Ru -0.00384 0.03671 -2.37686 49 Ru -0.00232 -0.13856 0.28477 50 Ru 0.00163 0.07333 -0.33395 51 Ru 0.00252 -0.01111 0.02915 52 Ru 0.00326 0.00300 -0.00392 53 Ru 0.00359 -0.03128 -0.00485 54 Ru -0.01025 0.00604 0.03264 55 Ru -0.00003 0.01050 1.64352 56 Ru -0.00170 -0.04674 -2.38476 57 Ru -0.00674 0.03455 0.28175 58 Ru -0.00173 0.12371 -0.29370 59 Ru 0.00299 -0.00043 -0.01178 60 Ru 0.00058 0.01669 0.00613 61 Ti 0.00772 0.02166 0.01508 62 Ru 0.00003 0.00163 1.66824 63 Ru 0.00047 0.01210 -2.39969 64 Ru -0.00212 0.05405 0.31497 65 Ru -0.00330 -0.07550 -0.32512 66 Ru -0.00046 0.01428 -0.01379 67 Ru 0.00159 -0.01301 0.00613 68 Ru -0.01002 -0.00890 0.01730 69 O -0.04485 0.03963 0.01172 70 O 0.01938 -0.01791 0.04564 71 O -0.01264 0.01093 0.00749 72 O -0.03661 0.00135 0.03352 73 Ti -0.00602 0.00919 -0.01254 74 Ti -0.00486 -0.02027 -0.03407 75 H -0.00925 -0.00003 -0.00490 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196364 -0.018139 20.162583 ( 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 0.000475 0.008750 23.349450 ( 0.0000, 0.0000, 0.0000) 9 O 3.210398 0.019128 22.708950 ( 0.0000, 0.0000, 0.0000) 10 O 1.240795 1.533287 21.372547 ( 0.0000, 0.0000, 0.0000) 11 O 5.152472 1.533439 21.365443 ( 0.0000, 0.0000, 0.0000) 12 O 0.014729 0.062228 25.898019 ( 0.0000, 0.0000, 0.0000) 13 O 4.447256 1.532169 24.753607 ( 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 3.192256 3.111893 20.175486 ( 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 -0.004703 2.914767 23.314207 ( 0.0000, 0.0000, 0.0000) 23 O 3.200129 3.092261 22.550532 ( 0.0000, 0.0000, 0.0000) 24 O 1.232053 4.673919 21.437257 ( 0.0000, 0.0000, 0.0000) 25 O 5.159600 4.673886 21.428217 ( 0.0000, 0.0000, 0.0000) 26 O 0.022310 3.144435 25.931384 ( 0.0000, 0.0000, 0.0000) 27 O 4.466550 4.653868 24.753445 ( 0.0000, 0.0000, 0.0000) 28 O 1.947599 4.670372 24.682864 ( 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 3.196339 6.215964 20.163600 ( 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 -0.008236 6.186589 23.419409 ( 0.0000, 0.0000, 0.0000) 38 O 3.208654 6.211893 22.767683 ( 0.0000, 0.0000, 0.0000) 39 O 1.243247 7.756507 21.431033 ( 0.0000, 0.0000, 0.0000) 40 O 5.153168 7.756653 21.425885 ( 0.0000, 0.0000, 0.0000) 41 O 0.019111 6.347293 26.001300 ( 0.0000, 0.0000, 0.0000) 42 O 4.435817 7.794867 24.597714 ( 0.0000, 0.0000, 0.0000) 43 O 1.970796 7.795504 24.593958 ( 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 -0.000791 -0.007031 21.405857 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.196898 1.536393 21.437976 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.205302 0.019323 24.924843 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.008032 1.529571 24.604506 ( 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 -0.002926 3.103807 21.442632 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.195951 4.671016 21.457327 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190651 3.150974 25.161824 ( 0.0000, 0.0000, 0.0000) 62 Ru -0.000000 6.217430 15.000000 ( 0.0000, 0.0000, 0.0000) 63 Ru 3.197700 7.771787 15.000000 ( 0.0000, 0.0000, 0.0000) 64 Ru 3.197700 6.217430 18.197695 ( 0.0000, 0.0000, 0.0000) 65 Ru 0.000000 7.771787 18.197695 ( 0.0000, 0.0000, 0.0000) 66 Ru -0.000595 6.216553 21.432920 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.199885 7.765315 21.473852 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.201977 6.205139 24.834267 ( 0.0000, 0.0000, 0.0000) 69 O 3.190235 6.341173 26.514171 ( 0.0000, 0.0000, 0.0000) 70 O 2.989903 3.138795 26.801133 ( 0.0000, 0.0000, 0.0000) 71 O 3.191829 -0.128316 26.600172 ( 0.0000, 0.0000, 0.0000) 72 O 1.966451 1.523426 24.709500 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.006191 7.879388 24.882715 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.003149 4.958595 24.876517 ( 0.0000, 0.0000, 0.0000) 75 H 0.666849 3.031758 26.660908 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:11:05 -3.92 +inf -547.758814 3 1 iter: 2 22:12:06 -2.57 -2.61 -555.117240 3 1 iter: 3 22:13:07 -2.80 -1.69 -547.729974 3 1 iter: 4 22:14:08 -3.60 -2.94 -547.707052 3 1 iter: 5 22:15:09 -4.03 -3.28 -547.697213 3 1 iter: 6 22:16:09 -4.56 -3.66 -547.697231 3 1 iter: 7 22:17:10 -4.89 -3.89 -547.695176 2 1 iter: 8 22:18:10 -5.42 -4.19 -547.696201 2 1 iter: 9 22:19:11 -5.62 -3.97 -547.694815 2 1 iter: 10 22:20:11 -6.02 -4.35 -547.694855 2 1 iter: 11 22:21:11 -6.31 -4.45 -547.694957 2 1 iter: 12 22:22:11 -6.54 -4.45 -547.695019 2 1 iter: 13 22:23:12 -6.74 -4.60 -547.694484 2 1 iter: 14 22:24:12 -7.11 -4.69 -547.694874 2 1 iter: 15 22:25:13 -7.33 -4.67 -547.694721 2 1 iter: 16 22:26:13 -7.63 -4.95 -547.694697 2 1 Converged after 16 iterations. Dipole moment: (-63.125237, -43.306140, -0.439003) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.578044 Potential: -605.649409 External: +0.000000 XC: -405.331282 Entropy (-ST): -1.678225 Local: +25.547062 -------------------------- Free energy: -548.533810 Extrapolated: -547.694697 Dipole-layer corrected work functions: 5.685019, 7.016916 eV Fermi level: -6.35097 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45667 0.49475 0 338 -6.40748 0.42510 0 339 -6.38761 0.39373 0 340 -6.31015 0.26624 1 337 -6.41989 0.44386 1 338 -6.39391 0.40382 1 339 -6.37494 0.37309 1 340 -6.33268 0.30294 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00228 0.03737 -0.33731 1 O -0.00000 0.01985 0.50300 2 O -0.45824 -0.00704 -0.65329 3 O 0.46071 -0.00595 -0.65306 4 O 0.00302 0.01515 0.01462 5 O 0.01212 -0.15261 0.21064 6 O -0.05153 0.00459 -0.02051 7 O 0.04932 0.00011 -0.02625 8 O -0.00795 0.00680 -0.00151 9 O -0.00365 -0.00055 -0.01248 10 O 0.00323 0.00457 0.00379 11 O -0.00014 0.00833 -0.00584 12 O -0.00346 0.01221 0.00141 13 O 0.01911 -0.00797 0.00549 14 O 0.00222 -0.02868 -0.34279 15 O 0.00253 -0.01096 0.51443 16 O -0.45230 0.00998 -0.65921 17 O 0.45347 0.00975 -0.65867 18 O 0.00221 0.01007 -0.01222 19 O 0.00476 -0.09285 0.27695 20 O -0.03186 -0.01321 -0.04481 21 O 0.02989 -0.01030 -0.05144 22 O -0.00152 -0.01018 0.00460 23 O -0.00511 0.01057 0.00214 24 O -0.00132 -0.00353 -0.00271 25 O 0.00401 -0.00605 0.01435 26 O -0.04034 0.00256 0.00616 27 O -0.01596 0.02852 0.00235 28 O -0.01976 0.05621 0.01530 29 O 0.00182 -0.05418 -0.40362 30 O 0.00058 0.00191 0.49289 31 O -0.45498 -0.00236 -0.66857 32 O 0.45429 -0.00182 -0.66816 33 O 0.00152 0.00802 0.00379 34 O 0.00684 -0.00887 0.50840 35 O 0.01233 -0.00043 -0.07893 36 O -0.01200 -0.00022 -0.08094 37 O -0.00769 0.03008 -0.00949 38 O -0.01099 0.00874 0.01492 39 O 0.01432 -0.00189 -0.00465 40 O -0.01379 -0.00063 -0.01034 41 O -0.01827 -0.01872 -0.01234 42 O 0.00902 -0.00399 0.01394 43 O -0.01964 0.01719 -0.01618 44 O 0.00022 -0.00694 1.42886 45 O 0.00027 0.00585 1.39958 46 O 0.00019 -0.00002 1.43696 47 Ru 0.00019 -0.00364 1.64791 48 Ru -0.00378 0.03682 -2.37843 49 Ru -0.00246 -0.13825 0.28428 50 Ru 0.00150 0.07209 -0.33491 51 Ru 0.00016 -0.00334 0.01828 52 Ru 0.00100 0.00452 -0.00626 53 Ru -0.00120 -0.03913 -0.01645 54 Ru -0.00623 0.02096 0.02977 55 Ru -0.00001 0.01004 1.64574 56 Ru -0.00168 -0.04762 -2.38614 57 Ru -0.00676 0.03527 0.27684 58 Ru -0.00172 0.12307 -0.29423 59 Ru 0.00222 -0.00801 -0.00939 60 Ru 0.00021 0.01024 0.00539 61 Ti 0.00330 0.01651 0.00265 62 Ru 0.00004 0.00149 1.67027 63 Ru 0.00043 0.01289 -2.40082 64 Ru -0.00219 0.05433 0.31238 65 Ru -0.00342 -0.07374 -0.32460 66 Ru 0.00064 0.00916 -0.01341 67 Ru 0.00002 -0.01261 0.00097 68 Ru -0.01555 -0.00339 0.00535 69 O -0.04329 0.03626 0.02335 70 O 0.00827 -0.01732 0.03863 71 O -0.01152 0.01592 0.01640 72 O -0.03783 0.00872 0.02730 73 Ti -0.00480 -0.00325 -0.00659 74 Ti -0.00995 -0.00913 -0.02939 75 H -0.01162 0.00180 -0.00343 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196642 -0.017163 20.163566 ( 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 -0.000101 0.011560 23.349289 ( 0.0000, 0.0000, 0.0000) 9 O 3.211628 0.021102 22.707467 ( 0.0000, 0.0000, 0.0000) 10 O 1.243154 1.534037 21.373594 ( 0.0000, 0.0000, 0.0000) 11 O 5.151237 1.534958 21.362668 ( 0.0000, 0.0000, 0.0000) 12 O 0.012961 0.063702 25.896638 ( 0.0000, 0.0000, 0.0000) 13 O 4.447431 1.532000 24.756667 ( 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 3.192626 3.113366 20.172456 ( 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 -0.004596 2.913494 23.314107 ( 0.0000, 0.0000, 0.0000) 23 O 3.199471 3.093573 22.552418 ( 0.0000, 0.0000, 0.0000) 24 O 1.232348 4.673217 21.439121 ( 0.0000, 0.0000, 0.0000) 25 O 5.160221 4.672777 21.431970 ( 0.0000, 0.0000, 0.0000) 26 O 0.012734 3.144259 25.937164 ( 0.0000, 0.0000, 0.0000) 27 O 4.462992 4.660212 24.759239 ( 0.0000, 0.0000, 0.0000) 28 O 1.942691 4.676617 24.695426 ( 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 3.196211 6.217049 20.162441 ( 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 -0.010126 6.189818 23.423119 ( 0.0000, 0.0000, 0.0000) 38 O 3.207602 6.212815 22.770927 ( 0.0000, 0.0000, 0.0000) 39 O 1.244243 7.756593 21.433424 ( 0.0000, 0.0000, 0.0000) 40 O 5.152485 7.756884 21.426940 ( 0.0000, 0.0000, 0.0000) 41 O 0.017287 6.345257 26.002418 ( 0.0000, 0.0000, 0.0000) 42 O 4.436335 7.795376 24.601079 ( 0.0000, 0.0000, 0.0000) 43 O 1.967699 7.799842 24.591813 ( 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 -0.000138 -0.006786 21.408142 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197894 1.538340 21.437120 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204357 0.019694 24.927009 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.006774 1.530769 24.607703 ( 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 -0.002016 3.103844 21.441447 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196317 4.673153 21.458192 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.191070 3.154160 25.172082 ( 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 -0.000438 6.217510 21.433632 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200254 7.764377 21.475695 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199131 6.206447 24.838924 ( 0.0000, 0.0000, 0.0000) 69 O 3.182738 6.354448 26.518881 ( 0.0000, 0.0000, 0.0000) 70 O 2.992330 3.136704 26.811502 ( 0.0000, 0.0000, 0.0000) 71 O 3.189283 -0.130295 26.602332 ( 0.0000, 0.0000, 0.0000) 72 O 1.963092 1.525899 24.718490 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.004918 7.878909 24.882736 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001185 4.957721 24.875480 ( 0.0000, 0.0000, 0.0000) 75 H 0.663753 3.038179 26.661694 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:28:25 -2.53 +inf -547.740897 3 1 iter: 2 22:29:26 -2.52 -2.64 -553.806096 3 1 iter: 3 22:30:27 -2.75 -1.74 -547.720214 3 1 iter: 4 22:31:28 -3.47 -3.09 -547.700933 3 1 iter: 5 22:32:30 -4.08 -3.36 -547.700857 3 1 iter: 6 22:33:30 -4.42 -3.45 -547.696750 3 1 iter: 7 22:34:31 -4.89 -3.55 -547.698990 3 1 iter: 8 22:35:31 -4.80 -3.58 -547.696038 2 1 iter: 9 22:36:32 -5.11 -3.71 -547.698973 2 1 iter: 10 22:37:32 -5.26 -3.60 -547.696398 2 1 iter: 11 22:38:32 -5.50 -3.90 -547.696425 2 1 iter: 12 22:39:33 -5.63 -3.72 -547.694991 3 1 iter: 13 22:40:33 -5.99 -3.86 -547.696965 3 1 iter: 14 22:41:34 -6.17 -4.07 -547.695604 2 1 iter: 15 22:42:34 -6.36 -4.03 -547.696355 2 1 iter: 16 22:43:35 -6.61 -4.32 -547.696214 2 1 iter: 17 22:44:36 -6.76 -4.42 -547.696229 2 1 iter: 18 22:45:36 -7.12 -4.31 -547.696066 2 1 iter: 19 22:46:37 -7.09 -4.44 -547.696717 2 1 iter: 20 22:47:38 -7.20 -4.39 -547.696289 2 1 iter: 21 22:48:38 -7.20 -4.57 -547.696313 2 1 iter: 22 22:49:39 -7.24 -4.66 -547.696503 2 1 iter: 23 22:50:39 -7.39 -4.68 -547.696382 2 1 iter: 24 22:51:40 -7.47 -4.71 -547.696301 2 1 Converged after 24 iterations. Dipole moment: (-62.223048, -43.733327, -0.439708) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +437.888813 Potential: -605.085533 External: +0.000000 XC: -405.206579 Entropy (-ST): -1.678613 Local: +25.546304 -------------------------- Free energy: -548.535607 Extrapolated: -547.696301 Dipole-layer corrected work functions: 5.685299, 7.019336 eV Fermi level: -6.35232 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45821 0.49499 0 338 -6.41000 0.42689 0 339 -6.38879 0.39345 0 340 -6.31236 0.26760 1 337 -6.42187 0.44480 1 338 -6.39473 0.40298 1 339 -6.37572 0.37215 1 340 -6.33373 0.30245 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00215 0.03683 -0.33535 1 O 0.00004 0.02049 0.50388 2 O -0.45729 -0.00694 -0.65427 3 O 0.45957 -0.00588 -0.65402 4 O 0.00147 0.00284 0.01998 5 O 0.01579 -0.15455 0.23434 6 O -0.05147 0.00346 -0.02085 7 O 0.04971 -0.00077 -0.02557 8 O -0.00532 0.00071 0.02563 9 O -0.01531 -0.01063 0.00043 10 O -0.02789 -0.00007 -0.00549 11 O 0.03614 -0.00386 0.00662 12 O -0.00361 -0.00482 0.02943 13 O -0.03721 0.01501 -0.00377 14 O 0.00232 -0.02701 -0.34281 15 O 0.00227 -0.01205 0.51292 16 O -0.45130 0.00996 -0.66043 17 O 0.45244 0.00981 -0.65993 18 O 0.00437 0.01292 0.04819 19 O 0.00728 -0.08761 0.27615 20 O -0.02929 -0.01174 -0.04697 21 O 0.02767 -0.00907 -0.05341 22 O -0.00812 0.00982 0.01636 23 O 0.00069 0.02437 -0.01910 24 O -0.01484 0.02360 -0.01888 25 O 0.02066 0.02224 -0.00595 26 O 0.00660 0.01043 -0.03402 27 O -0.03935 -0.02031 0.00519 28 O 0.04540 -0.02999 0.00230 29 O 0.00179 -0.05502 -0.40293 30 O 0.00087 0.00240 0.49502 31 O -0.45406 -0.00250 -0.66939 32 O 0.45338 -0.00205 -0.66907 33 O 0.00551 -0.00287 0.02617 34 O 0.00784 -0.00972 0.52173 35 O 0.01334 0.00207 -0.07970 36 O -0.01268 0.00261 -0.08156 37 O -0.00605 0.01117 -0.05153 38 O 0.00350 0.00335 0.02219 39 O -0.00676 0.00040 -0.01554 40 O 0.00862 -0.00092 -0.01268 41 O -0.00947 0.00701 -0.03916 42 O -0.02867 0.00075 0.00774 43 O 0.02346 -0.00211 -0.03477 44 O 0.00036 -0.00793 1.42921 45 O 0.00006 0.00580 1.40100 46 O 0.00033 0.00030 1.43922 47 Ru 0.00032 -0.00375 1.64546 48 Ru -0.00340 0.03661 -2.37801 49 Ru -0.00238 -0.13955 0.29649 50 Ru -0.00063 0.06397 -0.33319 51 Ru -0.00756 0.01440 -0.02417 52 Ru -0.00408 0.01214 0.00371 53 Ru -0.01904 -0.01571 0.00034 54 Ru -0.00455 0.02249 0.00782 55 Ru 0.00003 0.01051 1.64417 56 Ru -0.00154 -0.04881 -2.38904 57 Ru -0.00592 0.04202 0.26489 58 Ru -0.00187 0.12408 -0.29350 59 Ru -0.00212 -0.02102 0.01480 60 Ru 0.00100 -0.00747 0.02068 61 Ti -0.01678 -0.02332 -0.02039 62 Ru 0.00011 0.00115 1.66847 63 Ru 0.00019 0.01409 -2.40194 64 Ru -0.00310 0.05467 0.30830 65 Ru -0.00454 -0.06807 -0.31883 66 Ru -0.00111 -0.01058 -0.00359 67 Ru -0.00450 0.00524 -0.01298 68 Ru -0.01781 0.07944 0.04448 69 O -0.00114 -0.03931 -0.01607 70 O -0.01848 0.01196 -0.02465 71 O -0.00269 0.03068 -0.00484 72 O 0.00883 0.01720 -0.01340 73 Ti -0.00187 -0.04330 0.01037 74 Ti -0.02034 0.05047 0.02955 75 H -0.01197 -0.01227 0.00910 System changes: positions Initializing position-dependent things. Density initialized from wave functions O OTi O O O H Ru Ti O Ti O O O O Ru O O ORu O O Ru Ru O O ORu O Ru O O ORu Ru O O RuO O Ru Ru O O O O Ru Ru O O ORu O O Ru RuO O O Ru O Ru O O O Ru O Ru O Positions: 0 O 0.000000 0.000000 16.954527 ( 0.0000, 0.0000, 0.0000) 1 O 3.197700 0.000000 16.243168 ( 0.0000, 0.0000, 0.0000) 2 O 1.243169 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 3 O 5.152232 1.554357 15.000000 ( 0.0000, 0.0000, 0.0000) 4 O 3.196572 -0.017365 20.163242 ( 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 0.000093 0.010123 23.349820 ( 0.0000, 0.0000, 0.0000) 9 O 3.211053 0.020447 22.707411 ( 0.0000, 0.0000, 0.0000) 10 O 1.242141 1.533643 21.373404 ( 0.0000, 0.0000, 0.0000) 11 O 5.152013 1.534306 21.363519 ( 0.0000, 0.0000, 0.0000) 12 O 0.013228 0.063367 25.897714 ( 0.0000, 0.0000, 0.0000) 13 O 4.446961 1.532256 24.755497 ( 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 3.192617 3.113132 20.173369 ( 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 -0.004654 2.913651 23.314359 ( 0.0000, 0.0000, 0.0000) 23 O 3.199468 3.093616 22.550946 ( 0.0000, 0.0000, 0.0000) 24 O 1.232017 4.673612 21.438412 ( 0.0000, 0.0000, 0.0000) 25 O 5.160331 4.673283 21.430942 ( 0.0000, 0.0000, 0.0000) 26 O 0.016081 3.144368 25.934955 ( 0.0000, 0.0000, 0.0000) 27 O 4.463532 4.658111 24.756991 ( 0.0000, 0.0000, 0.0000) 28 O 1.944459 4.674650 24.691739 ( 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 3.196303 6.216708 20.162829 ( 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 -0.009607 6.189576 23.421194 ( 0.0000, 0.0000, 0.0000) 38 O 3.207781 6.212616 22.769882 ( 0.0000, 0.0000, 0.0000) 39 O 1.244040 7.756573 21.432152 ( 0.0000, 0.0000, 0.0000) 40 O 5.152606 7.756810 21.426064 ( 0.0000, 0.0000, 0.0000) 41 O 0.017531 6.345719 26.001065 ( 0.0000, 0.0000, 0.0000) 42 O 4.435780 7.795172 24.600481 ( 0.0000, 0.0000, 0.0000) 43 O 1.968734 7.798615 24.592282 ( 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 -0.000370 -0.006960 21.407421 ( 0.0000, 0.0000, 0.0000) 52 Ru 3.197575 1.537879 21.436983 ( 0.0000, 0.0000, 0.0000) 53 Ru 3.204418 0.019342 24.926384 ( 0.0000, 0.0000, 0.0000) 54 Ru 0.007108 1.530578 24.607241 ( 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 -0.002299 3.103519 21.442034 ( 0.0000, 0.0000, 0.0000) 60 Ru 3.196208 4.672665 21.457828 ( 0.0000, 0.0000, 0.0000) 61 Ti 3.190804 3.153117 25.169086 ( 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 -0.000494 6.217238 21.433203 ( 0.0000, 0.0000, 0.0000) 67 Ru 3.200100 7.764659 21.474732 ( 0.0000, 0.0000, 0.0000) 68 Ru 3.199676 6.206824 24.838047 ( 0.0000, 0.0000, 0.0000) 69 O 3.184674 6.350107 26.517470 ( 0.0000, 0.0000, 0.0000) 70 O 2.991466 3.137265 26.808637 ( 0.0000, 0.0000, 0.0000) 71 O 3.189823 -0.129577 26.601739 ( 0.0000, 0.0000, 0.0000) 72 O 1.964102 1.525600 24.715890 ( 0.0000, 0.0000, 0.0000) 73 Ti 0.005118 7.879085 24.882565 ( 0.0000, 0.0000, 0.0000) 74 Ti 0.001563 4.958284 24.875357 ( 0.0000, 0.0000, 0.0000) 75 H 0.664599 3.035615 26.661754 ( 0.0000, 0.0000, 0.0000) Unit cell: periodic x y z points spacing 1. axis: yes 6.395400 0.000000 0.000000 32 0.1999 2. axis: yes -0.000000 9.326144 0.000000 48 0.1943 3. axis: no 0.000000 -0.000000 41.547612 208 0.1997 Lengths: 6.395400 9.326144 41.547612 Angles: 90.000000 90.000000 90.000000 Effective grid spacing dv^(1/3) = 0.1979 log10-error: total iterations: time wfs density energy fermi poisson iter: 1 22:53:52 -3.53 +inf -547.746627 3 1 iter: 2 22:54:53 -3.04 -2.87 -550.277894 3 1 iter: 3 22:55:54 -3.22 -1.86 -547.707668 3 1 iter: 4 22:56:54 -3.77 -3.22 -547.710648 3 1 iter: 5 22:57:55 -4.54 -3.30 -547.703023 2 1 iter: 6 22:58:56 -5.09 -3.68 -547.699563 3 1 iter: 7 22:59:57 -5.50 -3.80 -547.697408 2 1 iter: 8 23:00:58 -5.68 -3.81 -547.696021 2 1 iter: 9 23:01:58 -5.89 -3.88 -547.697057 2 1 iter: 10 23:02:59 -6.04 -4.17 -547.696998 2 1 iter: 11 23:04:00 -6.16 -4.21 -547.696446 2 1 iter: 12 23:05:00 -6.15 -4.30 -547.697427 2 1 iter: 13 23:06:01 -6.50 -4.12 -547.696202 2 1 iter: 14 23:07:01 -6.74 -4.22 -547.696353 2 1 iter: 15 23:08:02 -7.12 -4.55 -547.696572 2 1 iter: 16 23:09:03 -7.33 -4.56 -547.696672 2 1 iter: 17 23:10:03 -7.51 -4.82 -547.696555 2 1 Converged after 17 iterations. Dipole moment: (-62.472418, -43.553295, -0.438978) |e|*Ang Energy contributions relative to reference atoms: (reference = -2762205.285851) Kinetic: +438.205710 Potential: -605.343842 External: +0.000000 XC: -405.260547 Entropy (-ST): -1.678586 Local: +25.541416 -------------------------- Free energy: -548.535848 Extrapolated: -547.696555 Dipole-layer corrected work functions: 5.685346, 7.017167 eV Fermi level: -6.35126 Showing only first 2 kpts Kpt Band Eigenvalues Occupancy 0 337 -6.45690 0.49467 0 338 -6.40868 0.42649 0 339 -6.38752 0.39312 0 340 -6.31119 0.26744 1 337 -6.42061 0.44450 1 338 -6.39372 0.40307 1 339 -6.37478 0.37236 1 340 -6.33272 0.30253 Gap: 0.036 eV Transition (v -> c): (s=0, k=2, n=339, [0.33, 0.25, 0.00]) -> (s=0, k=1, n=340, [0.33, -0.25, 0.00]) Forces in eV/Ang: 0 O -0.00211 0.03725 -0.33586 1 O 0.00005 0.02038 0.50319 2 O -0.45796 -0.00693 -0.65418 3 O 0.46030 -0.00586 -0.65394 4 O 0.00225 0.01149 0.01489 5 O 0.01466 -0.15387 0.22161 6 O -0.05152 0.00392 -0.02070 7 O 0.04971 -0.00031 -0.02571 8 O -0.00746 0.00840 0.01144 9 O -0.00975 -0.00306 -0.00235 10 O -0.00844 0.00349 -0.00193 11 O 0.00864 0.00503 0.00013 12 O -0.00366 0.00188 0.00898 13 O -0.01182 -0.00024 0.00391 14 O 0.00233 -0.02763 -0.34338 15 O 0.00228 -0.01182 0.51247 16 O -0.45196 0.00991 -0.66025 17 O 0.45310 0.00973 -0.65974 18 O 0.00336 0.00837 0.01602 19 O 0.00645 -0.08963 0.27991 20 O -0.03003 -0.01208 -0.04708 21 O 0.02841 -0.00939 -0.05336 22 O -0.00549 0.00681 0.01083 23 O 0.00009 0.01401 -0.00848 24 O -0.00541 0.00645 -0.01067 25 O 0.01025 0.00515 0.00533 26 O -0.01386 0.01978 0.00698 27 O -0.02811 0.01533 0.01722 28 O 0.00194 0.03237 0.02315 29 O 0.00182 -0.05499 -0.40305 30 O 0.00076 0.00224 0.49364 31 O -0.45474 -0.00243 -0.66944 32 O 0.45406 -0.00195 -0.66910 33 O 0.00380 0.00082 0.01186 34 O 0.00747 -0.00926 0.51344 35 O 0.01293 0.00118 -0.07979 36 O -0.01231 0.00159 -0.08160 37 O -0.00952 0.01612 -0.01618 38 O -0.00091 0.00526 0.01817 39 O 0.00055 -0.00068 -0.00814 40 O -0.00133 -0.00123 -0.00729 41 O -0.01267 0.00193 -0.00633 42 O -0.00602 0.00075 0.01222 43 O -0.00304 0.01229 -0.03061 44 O 0.00031 -0.00748 1.43027 45 O 0.00013 0.00566 1.40150 46 O 0.00028 0.00021 1.43971 47 Ru 0.00029 -0.00352 1.64630 48 Ru -0.00349 0.03670 -2.37941 49 Ru -0.00228 -0.13838 0.28975 50 Ru -0.00025 0.06622 -0.33382 51 Ru -0.00339 0.00175 -0.00149 52 Ru -0.00087 0.00346 0.00257 53 Ru -0.01171 -0.00614 -0.00533 54 Ru -0.00931 -0.00298 0.00835 55 Ru 0.00000 0.01014 1.64463 56 Ru -0.00154 -0.04868 -2.38927 57 Ru -0.00590 0.03989 0.27124 58 Ru -0.00177 0.12355 -0.29439 59 Ru -0.00080 -0.00481 0.00502 60 Ru 0.00064 0.00582 0.01547 61 Ti -0.00615 -0.00993 -0.00705 62 Ru 0.00008 0.00126 1.66901 63 Ru 0.00024 0.01388 -2.40250 64 Ru -0.00286 0.05470 0.30944 65 Ru -0.00425 -0.06927 -0.32187 66 Ru -0.00010 0.00174 -0.01296 67 Ru -0.00210 -0.00195 -0.00186 68 Ru -0.00990 0.01787 0.00081 69 O -0.01896 -0.00440 0.03292 70 O -0.00541 0.00125 -0.00854 71 O -0.00844 0.02297 0.00473 72 O -0.01621 0.00854 0.01213 73 Ti -0.00306 -0.01259 -0.00108 74 Ti -0.01161 0.02141 -0.00001 75 H -0.02070 -0.00468 -0.00395 Writing to Ti-ACD-OH3-re.gpw (mode='') Timing: incl. excl. ------------------------------------------------------------------- Density initialized from wave functions: 3.747 3.746 0.0% | Symmetrize density: 0.001 0.001 0.0% | Forces: 466.493 466.493 1.0% | Hamiltonian: 18.595 0.005 0.0% | Atomic: 2.396 0.031 0.0% | XC Correction: 2.364 2.364 0.0% | Calculate atomic Hamiltonians: 0.284 0.284 0.0% | Communicate: 7.826 7.826 0.0% | Hartree integrate/restrict: 0.177 0.177 0.0% | Initialize Hamiltonian: 0.000 0.000 0.0% | Poisson: 4.881 1.758 0.0% | Communicate bwd 0: 0.569 0.569 0.0% | Communicate bwd 1: 0.649 0.649 0.0% | Communicate fwd 0: 0.537 0.537 0.0% | Communicate fwd 1: 0.668 0.668 0.0% | fft: 0.325 0.325 0.0% | fft2: 0.377 0.377 0.0% | XC 3D grid: 3.008 3.008 0.0% | vbar: 0.018 0.018 0.0% | LCAO initialization: 52.990 5.281 0.0% | LCAO eigensolver: 23.731 0.020 0.0% | Calculate projections: 0.000 0.000 0.0% | DenseAtomicCorrection: 0.000 0.000 0.0% | Distribute overlap matrix: 6.818 6.818 0.0% | Orbital Layouts: 16.815 16.815 0.0% | Potential matrix: 0.002 0.002 0.0% | Sum over cells: 0.077 0.077 0.0% | LCAO to grid: 19.961 19.961 0.0% | Set positions (LCAO WFS): 4.017 3.281 0.0% | Basic WFS set positions: 0.004 0.004 0.0% | Basis functions set positions: 0.001 0.001 0.0% | P tci: 0.001 0.001 0.0% | ST tci: 0.381 0.381 0.0% | mktci: 0.349 0.349 0.0% | Redistribute: 0.045 0.045 0.0% | SCF-cycle: 44498.816 1.806 0.0% | Davidson: 43783.224 7427.866 16.0% |-----| Apply hamiltonian: 1044.006 1044.006 2.2% || Subspace diag: 6478.834 0.462 0.0% | calc_h_matrix: 2611.393 1776.859 3.8% |-| Apply hamiltonian: 834.534 834.534 1.8% || diagonalize: 393.461 393.461 0.8% | rotate_psi: 3473.518 3473.518 7.5% |--| calc. matrices: 18152.836 13015.291 28.0% |----------| Apply hamiltonian: 5137.544 5137.544 11.0% |---| diagonalize: 3767.910 3767.910 8.1% |--| rotate_psi: 6911.771 6911.771 14.9% |-----| Density: 92.015 0.023 0.0% | Atomic density matrices: 11.289 11.289 0.0% | Mix: 3.923 3.923 0.0% | Multipole moments: 1.255 1.255 0.0% | Pseudo density: 75.525 75.508 0.2% | Symmetrize density: 0.017 0.017 0.0% | Hamiltonian: 438.812 0.107 0.0% | Atomic: 55.962 0.732 0.0% | XC Correction: 55.230 55.230 0.1% | Calculate atomic Hamiltonians: 6.628 6.628 0.0% | Communicate: 184.596 184.596 0.4% | Hartree integrate/restrict: 4.239 4.239 0.0% | Poisson: 115.647 41.800 0.1% | Communicate bwd 0: 13.586 13.586 0.0% | Communicate bwd 1: 15.292 15.292 0.0% | Communicate fwd 0: 12.589 12.589 0.0% | Communicate fwd 1: 15.802 15.802 0.0% | fft: 7.866 7.866 0.0% | fft2: 8.712 8.712 0.0% | XC 3D grid: 71.230 71.230 0.2% | vbar: 0.404 0.404 0.0% | Orthonormalize: 182.960 0.041 0.0% | calc_s_matrix: 32.710 32.710 0.1% | inverse-cholesky: 79.257 79.257 0.2% | projections: 0.005 0.005 0.0% | rotate_psi_s: 70.948 70.948 0.2% | Set symmetry: 0.002 0.002 0.0% | Other: 1453.014 1453.014 3.1% || ------------------------------------------------------------------- Total: 46493.701 100.0% Memory usage: 513.05 MiB Date: Tue Aug 22 23:10:25 2023